Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10512. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\exo_ts_cal c.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; ----------- exo_ts_calc ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.02167 0.387 0. C 2.0799 0.1228 -0.80013 C 3.04176 1.16193 -1.17011 C 2.81759 2.50739 -0.64025 C 1.67239 2.71662 0.24106 C 0.81022 1.71705 0.5374 H 4.78067 1.5721 -2.38566 H 0.30161 -0.38594 0.26831 H 2.25341 -0.87485 -1.20182 C 4.17125 0.84186 -1.8712 C 3.73055 3.50557 -0.84166 H 1.53641 3.72106 0.64287 H -0.05212 1.87301 1.18157 H 3.68869 4.44362 -0.30077 S 5.63999 1.24059 0.0351 O 5.32986 2.64971 0.13548 O 5.4129 0.15239 0.92075 H 4.37963 -0.17084 -2.18624 H 4.46375 3.50215 -1.64095 Add virtual bond connecting atoms O16 and C11 Dist= 3.89D+00. Add virtual bond connecting atoms O16 and H19 Dist= 4.07D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3527 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.45 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0899 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4635 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0894 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4633 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3674 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4601 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3676 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3529 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0876 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0813 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0808 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0836 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0604 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0847 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4463 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4213 calculate D2E/DX2 analytically ! ! R20 R(16,19) 2.1523 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8269 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5968 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.5758 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6689 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.437 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.8937 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.427 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4184 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.8316 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0645 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0301 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5223 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.7474 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.8879 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3616 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2384 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8176 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9432 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.4621 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 121.8716 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 112.6688 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1757 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 98.346 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 123.8814 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 98.7923 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.3694 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 131.9457 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 122.5635 calculate D2E/DX2 analytically ! ! A29 A(15,16,19) 114.5112 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.7692 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.4276 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.5016 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3015 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1385 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.5368 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8782 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2029 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0085 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.6015 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8202 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.5869 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.3083 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.2382 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1881 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.7417 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 163.8384 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) 1.1053 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -22.8564 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 174.4104 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.9808 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.6546 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.948 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.6874 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -167.497 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -61.5459 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 21.7688 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.2597 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 111.2108 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -165.4745 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.2666 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.0718 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3971 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2645 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 40.3128 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 164.8755 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,11) -101.9473 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,19) -134.6888 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 1.021672 0.386997 0.000000 2 6 0 2.079898 0.122802 -0.800125 3 6 0 3.041757 1.161930 -1.170112 4 6 0 2.817587 2.507391 -0.640246 5 6 0 1.672390 2.716618 0.241058 6 6 0 0.810220 1.717054 0.537402 7 1 0 4.780666 1.572103 -2.385659 8 1 0 0.301614 -0.385939 0.268313 9 1 0 2.253407 -0.874845 -1.201816 10 6 0 4.171249 0.841860 -1.871200 11 6 0 3.730546 3.505568 -0.841655 12 1 0 1.536414 3.721065 0.642866 13 1 0 -0.052122 1.873010 1.181572 14 1 0 3.688691 4.443625 -0.300770 15 16 0 5.639990 1.240594 0.035095 16 8 0 5.329862 2.649708 0.135475 17 8 0 5.412905 0.152395 0.920748 18 1 0 4.379630 -0.170836 -2.186240 19 1 0 4.463755 3.502154 -1.640953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352716 0.000000 3 C 2.459762 1.463506 0.000000 4 C 2.851543 2.501202 1.463310 0.000000 5 C 2.430777 2.824536 2.506715 1.460119 0.000000 6 C 1.450022 2.437765 2.864179 2.457847 1.352880 7 H 4.607155 3.450875 2.160926 2.788352 4.227403 8 H 1.089911 2.136041 3.460253 3.940426 3.391995 9 H 2.133958 1.089385 2.184251 3.474648 3.913831 10 C 3.691629 2.457233 1.367378 2.474195 3.771027 11 C 4.215669 3.764236 2.464742 1.367632 2.455752 12 H 3.434275 3.914728 3.478810 2.181922 1.090345 13 H 2.181142 3.396448 3.950714 3.457845 2.137799 14 H 4.864122 4.637573 3.455980 2.150132 2.709539 15 S 4.696671 3.823782 2.865227 3.166515 4.238268 16 O 4.868133 4.221714 3.025469 2.633158 3.659607 17 O 4.492855 3.751162 3.318614 3.836455 4.585703 18 H 4.045578 2.701167 2.144455 3.464531 4.643093 19 H 4.923908 4.220164 2.778564 2.168141 3.456986 6 7 8 9 10 6 C 0.000000 7 H 4.932518 0.000000 8 H 2.180291 5.562320 0.000000 9 H 3.438838 3.711614 2.491948 0.000000 10 C 4.226564 1.081347 4.589017 2.659562 0.000000 11 C 3.691732 2.687934 5.304096 4.636774 2.889554 12 H 2.134137 4.931042 4.304939 5.003930 4.642489 13 H 1.087617 6.014277 2.462117 4.306589 5.312208 14 H 4.052446 3.712790 5.926283 5.581939 3.958765 15 S 4.879140 2.590055 5.585540 4.180188 2.439293 16 O 4.632338 2.796241 5.875038 4.865737 2.938953 17 O 4.876456 3.653440 5.180808 3.942452 3.132418 18 H 4.870631 1.799565 4.764590 2.446537 1.080845 19 H 4.613039 2.092873 6.007161 4.923068 2.686213 11 12 13 14 15 11 C 0.000000 12 H 2.657905 0.000000 13 H 4.589910 2.495788 0.000000 14 H 1.083632 2.458625 4.774838 0.000000 15 S 3.089462 4.833369 5.840762 3.765605 0.000000 16 O 2.060362 3.974355 5.537448 2.470200 1.446326 17 O 4.144896 5.276344 5.735422 4.783270 1.421311 18 H 3.968018 5.588793 5.929578 5.032459 2.918042 19 H 1.084659 3.719284 5.569013 1.811955 3.050790 16 17 18 19 16 O 0.000000 17 O 2.619183 0.000000 18 H 3.774754 3.290214 0.000000 19 H 2.152325 4.322509 3.714198 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 2.542032 -1.132412 -0.271371 2 6 0 1.483806 -1.396607 0.528754 3 6 0 0.521947 -0.357479 0.898741 4 6 0 0.746117 0.987982 0.368875 5 6 0 1.891314 1.197209 -0.512429 6 6 0 2.753484 0.197645 -0.808773 7 1 0 -1.216962 0.052694 2.114288 8 1 0 3.262090 -1.905347 -0.539684 9 1 0 1.310297 -2.394254 0.930445 10 6 0 -0.607545 -0.677549 1.599829 11 6 0 -0.166842 1.986159 0.570284 12 1 0 2.027290 2.201656 -0.914237 13 1 0 3.615826 0.353602 -1.452943 14 1 0 -0.124987 2.924216 0.029399 15 16 0 -2.076286 -0.278815 -0.306466 16 8 0 -1.766158 1.130299 -0.406846 17 8 0 -1.849201 -1.367014 -1.192119 18 1 0 -0.815926 -1.690245 1.914869 19 1 0 -0.900051 1.982745 1.369582 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6379711 0.8007747 0.6892166 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.803744428751 -2.139947775134 -0.512816934830 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 2.803987166919 -2.639204230636 0.999200187245 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 0.986336823333 -0.675537129786 1.698374289973 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 1.409956400194 1.867015737732 0.697072662846 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 3.574065047025 2.262397748516 -0.968350536971 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 5.203330472436 0.373495747911 -1.528359538095 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 -2.299725057386 0.099577080367 3.995425221624 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 6.164457038322 -3.600584956588 -1.019855022723 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 2.476102920279 -4.524483880532 1.758286167290 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 -1.148093647366 -1.280382050461 3.023238605026 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 -0.315286325440 3.753296675721 1.077680513544 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 3.831022201050 4.160527526900 -1.727657614973 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 6.832920647029 0.668210088420 -2.745664421116 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 -0.236192068467 5.525967513034 0.055555994158 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.923611995407 -0.526884351208 -0.579136873463 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -3.337555355244 2.135955274952 -0.768827582682 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.494483269337 -2.583282383532 -2.252778492232 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.541876420018 -3.194100197493 3.618577925930 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.700850532768 3.746844970680 2.588134832107 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 340.5025259822 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) = -0.498144581951E-02 A.U. after 22 cycles NFock= 21 Conv=0.87D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.76D-04 Max=4.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.00D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.81D-05 Max=2.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.82D-06 Max=9.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.21D-07 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.43D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=4.36D-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 -- -1.17185 -1.09841 -1.08695 -1.01385 -0.98754 Alpha occ. eigenvalues -- -0.90097 -0.84299 -0.77038 -0.74721 -0.71375 Alpha occ. eigenvalues -- -0.63097 -0.60889 -0.58964 -0.56559 -0.54475 Alpha occ. eigenvalues -- -0.53619 -0.52507 -0.51854 -0.50901 -0.49385 Alpha occ. eigenvalues -- -0.47889 -0.45226 -0.44318 -0.43174 -0.42727 Alpha occ. eigenvalues -- -0.39775 -0.37734 -0.34335 -0.31002 Alpha virt. eigenvalues -- -0.03024 -0.01293 0.01972 0.03431 0.04502 Alpha virt. eigenvalues -- 0.09503 0.10435 0.14322 0.14552 0.16091 Alpha virt. eigenvalues -- 0.17156 0.18558 0.19087 0.19633 0.20964 Alpha virt. eigenvalues -- 0.21068 0.21504 0.21661 0.21737 0.22570 Alpha virt. eigenvalues -- 0.22728 0.22873 0.23605 0.28484 0.29447 Alpha virt. eigenvalues -- 0.29974 0.30620 0.33611 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17185 -1.09841 -1.08695 -1.01385 -0.98754 1 1 C 1S 0.01240 -0.18959 -0.26534 0.37697 -0.15490 2 1PX -0.00715 0.05452 0.06772 -0.01842 0.08352 3 1PY 0.00381 -0.04848 -0.06251 0.06550 0.08233 4 1PZ 0.00293 -0.02303 -0.02817 -0.00561 -0.08100 5 2 C 1S 0.02717 -0.21145 -0.27147 0.15376 -0.36615 6 1PX -0.01182 0.00248 -0.01471 0.15177 0.04130 7 1PY 0.01171 -0.07560 -0.08537 -0.00141 -0.01813 8 1PZ 0.00077 0.02062 0.03490 -0.10057 -0.02159 9 3 C 1S 0.07641 -0.29066 -0.28011 -0.27117 -0.31427 10 1PX -0.02891 -0.01283 -0.05200 0.15197 0.03531 11 1PY 0.00600 -0.03494 -0.00811 -0.07900 0.18550 12 1PZ -0.00763 0.02972 0.04100 -0.06528 -0.06226 13 4 C 1S 0.05511 -0.29907 -0.26563 -0.28103 0.28837 14 1PX -0.02093 0.00850 -0.04604 0.16659 0.03076 15 1PY -0.01459 0.03911 0.05522 -0.04323 0.19251 16 1PZ 0.00352 0.00121 0.01463 -0.08741 -0.08933 17 5 C 1S 0.01770 -0.21801 -0.26433 0.14447 0.38298 18 1PX -0.00838 0.02692 0.00789 0.13387 -0.02917 19 1PY -0.00599 0.06208 0.08476 -0.10662 0.01169 20 1PZ 0.00533 -0.03591 -0.03251 -0.05864 0.01722 21 6 C 1S 0.01071 -0.18816 -0.25964 0.36674 0.18046 22 1PX -0.00635 0.06413 0.07833 -0.03665 -0.05319 23 1PY -0.00038 0.00254 0.00839 -0.04908 0.13310 24 1PZ 0.00375 -0.04463 -0.05685 0.04042 -0.00253 25 7 H 1S 0.03740 -0.06795 -0.02842 -0.14041 -0.09596 26 8 H 1S 0.00248 -0.05361 -0.07892 0.14422 -0.06281 27 9 H 1S 0.00978 -0.06425 -0.08367 0.03897 -0.16794 28 10 C 1S 0.07650 -0.15350 -0.11039 -0.30842 -0.31031 29 1PX -0.00247 -0.05838 -0.06592 -0.06742 -0.09692 30 1PY 0.01400 -0.03831 -0.00741 -0.05821 0.02398 31 1PZ -0.03676 0.04232 0.03641 0.04547 0.04681 32 11 C 1S 0.03662 -0.18266 -0.09657 -0.34396 0.31182 33 1PX -0.00194 -0.03141 -0.06089 -0.04617 0.08765 34 1PY -0.02653 0.07458 0.03990 0.08548 -0.02811 35 1PZ -0.00238 0.01149 0.00532 -0.01275 -0.04273 36 12 H 1S 0.00502 -0.06897 -0.08124 0.03429 0.17776 37 13 H 1S 0.00202 -0.05272 -0.07639 0.13879 0.07242 38 14 H 1S 0.00860 -0.06108 -0.03274 -0.11986 0.14584 39 15 S 1S 0.62634 0.01310 0.06812 0.03315 -0.00861 40 1PX 0.11562 -0.03272 0.00522 -0.03282 -0.01356 41 1PY 0.01278 -0.32776 0.31280 0.07171 -0.00103 42 1PZ -0.18760 -0.13330 0.06127 -0.04490 -0.03851 43 1D 0 -0.02499 0.02461 -0.02832 -0.01003 -0.00027 44 1D+1 -0.01060 -0.00911 0.00377 -0.00379 -0.00342 45 1D-1 0.05592 0.04586 -0.03438 -0.00492 0.00668 46 1D+2 -0.08358 0.00625 -0.02475 -0.01736 -0.00328 47 1D-2 0.00638 -0.02670 0.02501 0.00405 0.00167 48 16 O 1S 0.39762 -0.41700 0.46215 0.12751 0.02607 49 1PX -0.02874 0.00554 -0.04755 -0.06052 0.02634 50 1PY -0.23543 0.11116 -0.14580 -0.05796 0.01865 51 1PZ -0.00395 -0.04186 0.01505 -0.03504 0.00559 52 17 O 1S 0.48421 0.44176 -0.32679 -0.02461 0.04981 53 1PX -0.02715 -0.03450 0.01799 -0.00791 -0.00699 54 1PY 0.22473 0.09876 -0.05411 0.00816 0.01089 55 1PZ 0.15297 0.09383 -0.06955 -0.01201 -0.00158 56 18 H 1S 0.02664 -0.04555 -0.04118 -0.10453 -0.14091 57 19 H 1S 0.02255 -0.08060 -0.02216 -0.15364 0.09529 6 7 8 9 10 O O O O O Eigenvalues -- -0.90097 -0.84299 -0.77038 -0.74721 -0.71375 1 1 C 1S 0.30672 0.26935 0.10994 -0.12452 0.20521 2 1PX -0.07681 0.16557 0.13138 0.00151 0.05240 3 1PY -0.14530 0.05949 0.14399 0.10680 -0.13259 4 1PZ 0.09634 -0.13259 -0.13088 -0.03067 0.00477 5 2 C 1S 0.27900 -0.20361 -0.29658 0.02138 -0.13413 6 1PX 0.16439 0.11671 0.01997 -0.13536 0.19774 7 1PY -0.05000 -0.06807 0.18625 0.07181 -0.05784 8 1PZ -0.09444 -0.06528 -0.06503 0.07881 -0.11512 9 3 C 1S -0.14345 -0.17510 0.19521 0.15954 -0.14504 10 1PX 0.14351 -0.22072 0.00400 0.04942 -0.10060 11 1PY 0.02380 -0.00782 0.30930 -0.06296 0.13997 12 1PZ -0.08898 0.13625 -0.08343 0.01410 0.04811 13 4 C 1S 0.10433 -0.20456 0.22656 -0.11120 0.17640 14 1PX -0.14044 -0.17592 -0.08688 -0.06672 0.12311 15 1PY 0.13942 0.13338 -0.25477 -0.08593 0.03991 16 1PZ 0.04544 0.07273 0.14284 0.06393 -0.09959 17 5 C 1S -0.30152 -0.17201 -0.28149 -0.07899 0.11083 18 1PX -0.13700 0.14772 -0.05461 0.12352 -0.20063 19 1PY 0.06446 -0.04175 -0.17076 -0.07811 0.08702 20 1PZ 0.07287 -0.09441 0.09149 -0.06510 0.11579 21 6 C 1S -0.25956 0.30797 0.09876 0.14815 -0.20338 22 1PX 0.04126 0.12421 0.06896 0.04296 -0.07195 23 1PY -0.20608 -0.14807 -0.22763 0.04177 -0.10175 24 1PZ 0.03190 -0.04332 0.02129 -0.04213 0.08140 25 7 H 1S -0.13263 0.21169 -0.07122 -0.10298 0.18711 26 8 H 1S 0.15312 0.17906 0.06019 -0.09639 0.17231 27 9 H 1S 0.11586 -0.07765 -0.25239 0.00059 -0.07332 28 10 C 1S -0.32916 0.32147 -0.16519 -0.09153 0.24328 29 1PX -0.03215 -0.09250 0.06449 0.15039 -0.12814 30 1PY 0.00160 0.02118 0.14683 -0.00308 0.00380 31 1PZ 0.01419 0.05982 -0.08080 -0.03186 0.13252 32 11 C 1S 0.36888 0.26783 -0.15266 0.07991 -0.22226 33 1PX 0.01502 -0.09557 0.04078 -0.13530 0.11851 34 1PY -0.00102 0.05515 -0.17827 0.04652 -0.12221 35 1PZ -0.00335 0.05370 0.04662 0.01658 -0.08110 36 12 H 1S -0.12574 -0.06671 -0.24745 -0.05538 0.05836 37 13 H 1S -0.12501 0.19786 0.05108 0.10591 -0.16610 38 14 H 1S 0.16902 0.13256 -0.17696 0.05714 -0.14274 39 15 S 1S -0.03866 0.02132 0.02823 -0.44328 -0.27108 40 1PX -0.01156 0.02853 0.00488 0.02078 0.01925 41 1PY -0.00016 -0.03452 0.01492 -0.00310 0.00330 42 1PZ -0.04246 0.06733 -0.01437 -0.07994 -0.00216 43 1D 0 -0.00038 0.00645 -0.00191 -0.00089 0.00004 44 1D+1 -0.00377 0.00441 -0.00035 -0.00397 0.00078 45 1D-1 0.00787 0.00454 -0.00144 0.01293 -0.00253 46 1D+2 -0.00197 0.00957 0.00078 -0.00766 -0.00671 47 1D-2 0.00224 -0.00063 0.00200 0.00033 -0.00087 48 16 O 1S 0.05176 -0.03485 -0.06552 0.44410 0.25383 49 1PX 0.04159 0.05164 -0.01186 0.08101 0.00967 50 1PY 0.04201 0.03745 -0.05437 0.27094 0.12708 51 1PZ 0.01520 0.05919 -0.01094 -0.01209 -0.03973 52 17 O 1S 0.05956 -0.00557 -0.03581 0.42809 0.27363 53 1PX -0.00490 0.00816 -0.00080 0.03371 0.03091 54 1PY 0.00352 -0.00792 0.01695 -0.15700 -0.13572 55 1PZ -0.00981 0.01882 0.00155 -0.14944 -0.10317 56 18 H 1S -0.14635 0.15745 -0.17927 -0.06604 0.15262 57 19 H 1S 0.15650 0.19203 -0.07457 0.09621 -0.17895 11 12 13 14 15 O O O O O Eigenvalues -- -0.63097 -0.60889 -0.58964 -0.56559 -0.54475 1 1 C 1S 0.03645 -0.02599 0.18458 -0.01401 -0.02439 2 1PX 0.26435 -0.10317 0.10806 -0.02774 0.10508 3 1PY -0.21412 -0.25554 -0.12682 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0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.70044 52 17 O 1S 0.00000 1.87358 53 1PX 0.00000 0.00000 1.63094 54 1PY 0.00000 0.00000 0.00000 1.47512 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62331 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 0.82906 57 19 H 1S 0.00000 0.85049 Gross orbital populations: 1 1 1 C 1S 1.10802 2 1PX 0.99803 3 1PY 1.00764 4 1PZ 0.95059 5 2 C 1S 1.11273 6 1PX 1.01206 7 1PY 1.06669 8 1PZ 1.04806 9 3 C 1S 1.08917 10 1PX 0.90384 11 1PY 0.93220 12 1PZ 0.89098 13 4 C 1S 1.08711 14 1PX 1.00863 15 1PY 0.98778 16 1PZ 1.05953 17 5 C 1S 1.10904 18 1PX 0.96240 19 1PY 1.04624 20 1PZ 0.96334 21 6 C 1S 1.10571 22 1PX 1.06049 23 1PY 0.98651 24 1PZ 1.05592 25 7 H 1S 0.83034 26 8 H 1S 0.85810 27 9 H 1S 0.84001 28 10 C 1S 1.12630 29 1PX 1.09399 30 1PY 1.16540 31 1PZ 1.13393 32 11 C 1S 1.13579 33 1PX 0.94127 34 1PY 1.03091 35 1PZ 0.99948 36 12 H 1S 0.85731 37 13 H 1S 0.84747 38 14 H 1S 0.85285 39 15 S 1S 1.88316 40 1PX 0.82006 41 1PY 0.77724 42 1PZ 0.85741 43 1D 0 0.06993 44 1D+1 0.01592 45 1D-1 0.13640 46 1D+2 0.18578 47 1D-2 0.07872 48 16 O 1S 1.88247 49 1PX 1.61474 50 1PY 1.42936 51 1PZ 1.70044 52 17 O 1S 1.87358 53 1PX 1.63094 54 1PY 1.47512 55 1PZ 1.62331 56 18 H 1S 0.82906 57 19 H 1S 0.85049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.064280 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.239540 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.816201 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143040 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.081020 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.208627 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.830338 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858102 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840010 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.519618 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.107440 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857314 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847470 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852849 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.824617 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.627023 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.602959 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829064 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.850488 Mulliken charges: 1 1 C -0.064280 2 C -0.239540 3 C 0.183799 4 C -0.143040 5 C -0.081020 6 C -0.208627 7 H 0.169662 8 H 0.141898 9 H 0.159990 10 C -0.519618 11 C -0.107440 12 H 0.142686 13 H 0.152530 14 H 0.147151 15 S 1.175383 16 O -0.627023 17 O -0.602959 18 H 0.170936 19 H 0.149512 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.077618 2 C -0.079551 3 C 0.183799 4 C -0.143040 5 C 0.061666 6 C -0.056097 10 C -0.179019 11 C 0.189223 15 S 1.175383 16 O -0.627023 17 O -0.602959 APT charges: 1 1 C -0.064280 2 C -0.239540 3 C 0.183799 4 C -0.143040 5 C -0.081020 6 C -0.208627 7 H 0.169662 8 H 0.141898 9 H 0.159990 10 C -0.519618 11 C -0.107440 12 H 0.142686 13 H 0.152530 14 H 0.147151 15 S 1.175383 16 O -0.627023 17 O -0.602959 18 H 0.170936 19 H 0.149512 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077618 2 C -0.079551 3 C 0.183799 4 C -0.143040 5 C 0.061666 6 C -0.056097 10 C -0.179019 11 C 0.189223 15 S 1.175383 16 O -0.627023 17 O -0.602959 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0417 Y= 1.3579 Z= 2.1702 Tot= 2.5603 N-N= 3.405025259822D+02 E-N=-6.095849390168D+02 KE=-3.439370576134D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.171851 -0.906304 2 O -1.098410 -0.987552 3 O -1.086947 -0.991504 4 O -1.013846 -1.017492 5 O -0.987538 -1.004937 6 O -0.900971 -0.910677 7 O -0.842995 -0.860622 8 O -0.770383 -0.777055 9 O -0.747207 -0.648939 10 O -0.713746 -0.691519 11 O -0.630966 -0.622764 12 O -0.608891 -0.580860 13 O -0.589637 -0.608084 14 O -0.565592 -0.449335 15 O -0.544753 -0.400093 16 O -0.536193 -0.423915 17 O -0.525068 -0.526055 18 O -0.518545 -0.449832 19 O -0.509013 -0.525632 20 O -0.493848 -0.484678 21 O -0.478890 -0.443001 22 O -0.452258 -0.435504 23 O -0.443175 -0.339111 24 O -0.431736 -0.373464 25 O -0.427268 -0.349364 26 O -0.397749 -0.389348 27 O -0.377340 -0.371646 28 O -0.343355 -0.281704 29 O -0.310015 -0.345862 30 V -0.030240 -0.300180 31 V -0.012932 -0.153957 32 V 0.019722 -0.122169 33 V 0.034313 -0.274081 34 V 0.045017 -0.220293 35 V 0.095031 -0.213265 36 V 0.104349 -0.054350 37 V 0.143217 -0.217268 38 V 0.145517 -0.212113 39 V 0.160912 -0.228738 40 V 0.171560 -0.198820 41 V 0.185580 -0.216609 42 V 0.190870 -0.205139 43 V 0.196327 -0.214098 44 V 0.209635 -0.220709 45 V 0.210684 -0.236751 46 V 0.215040 -0.255154 47 V 0.216609 -0.244858 48 V 0.217366 -0.242727 49 V 0.225701 -0.221582 50 V 0.227280 -0.216083 51 V 0.228732 -0.232756 52 V 0.236050 -0.243418 53 V 0.284844 -0.060920 54 V 0.294471 -0.120912 55 V 0.299739 -0.095612 56 V 0.306200 -0.102238 57 V 0.336115 -0.039644 Total kinetic energy from orbitals=-3.439370576134D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.255 -5.627 122.434 -20.967 2.279 52.296 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 -0.000015932 0.000061400 0.000032851 2 6 0.000077727 0.000026699 -0.000022830 3 6 0.000068059 -0.000048896 -0.000073449 4 6 -0.000028566 -0.000017200 -0.000003147 5 6 0.000055178 0.000031723 -0.000022080 6 6 -0.000006055 -0.000069857 -0.000029805 7 1 -0.000014037 0.000005457 0.000014982 8 1 0.000011632 -0.000017625 -0.000018816 9 1 -0.000035848 -0.000012632 0.000005423 10 6 0.001256190 0.000408227 0.001810135 11 6 -0.003301632 0.001769045 -0.001871242 12 1 -0.000025053 -0.000013998 0.000015163 13 1 0.000013147 0.000022664 0.000013185 14 1 0.000024257 -0.000058435 -0.000049298 15 16 -0.001397292 -0.000462631 -0.001727774 16 8 0.003233240 -0.001649506 0.001978081 17 8 0.000031341 0.000039148 -0.000031065 18 1 -0.000005616 -0.000004739 0.000016767 19 1 0.000059261 -0.000008842 -0.000037082 ------------------------------------------------------------------- Cartesian Forces: Max 0.003301632 RMS 0.000887025 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 0.004277364 RMS 0.001120940 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 --- -0.03970 0.00560 0.00704 0.00849 0.01073 Eigenvalues --- 0.01513 0.01719 0.01939 0.02248 0.02304 Eigenvalues --- 0.02482 0.02517 0.02830 0.03037 0.03263 Eigenvalues --- 0.03433 0.05995 0.07036 0.07893 0.08503 Eigenvalues --- 0.09208 0.10326 0.10745 0.10938 0.11152 Eigenvalues --- 0.11228 0.13208 0.14776 0.14901 0.16443 Eigenvalues --- 0.18112 0.21485 0.24688 0.26250 0.26270 Eigenvalues --- 0.26808 0.27229 0.27446 0.27887 0.28050 Eigenvalues --- 0.28852 0.40069 0.40839 0.42644 0.45197 Eigenvalues --- 0.48868 0.56375 0.64480 0.68223 0.70779 Eigenvalues --- 0.78890 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.68116 -0.32407 0.30574 0.25218 -0.24819 R20 R18 A27 R7 R6 1 -0.17342 0.15337 -0.14060 0.11860 -0.10433 RFO step: Lambda0=7.228636965D-06 Lambda=-9.43456278D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04044423 RMS(Int)= 0.00070150 Iteration 2 RMS(Cart)= 0.00081181 RMS(Int)= 0.00017921 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00017921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55626 0.00013 0.00000 0.00202 0.00202 2.55828 R2 2.74014 0.00019 0.00000 -0.00204 -0.00204 2.73810 R3 2.05963 0.00000 0.00000 0.00039 0.00039 2.06003 R4 2.76563 -0.00014 0.00000 -0.00481 -0.00481 2.76081 R5 2.05864 0.00000 0.00000 0.00045 0.00045 2.05909 R6 2.76525 -0.00100 0.00000 -0.00424 -0.00424 2.76102 R7 2.58397 -0.00002 0.00000 0.01142 0.01142 2.59539 R8 2.75923 -0.00016 0.00000 -0.00005 -0.00005 2.75918 R9 2.58445 -0.00092 0.00000 -0.00023 -0.00023 2.58422 R10 2.55657 0.00011 0.00000 0.00086 0.00086 2.55743 R11 2.06045 0.00000 0.00000 0.00006 0.00006 2.06052 R12 2.05530 0.00000 0.00000 0.00043 0.00043 2.05573 R13 2.04345 -0.00001 0.00000 0.00437 0.00437 2.04782 R14 2.04250 0.00000 0.00000 0.00307 0.00307 2.04557 R15 2.04777 -0.00008 0.00000 -0.00097 -0.00097 2.04680 R16 3.89352 0.00216 0.00000 0.09863 0.09865 3.99217 R17 2.04971 -0.00019 0.00000 -0.00044 -0.00039 2.04931 R18 2.73316 0.00024 0.00000 0.00875 0.00875 2.74191 R19 2.68589 -0.00005 0.00000 0.00825 0.00825 2.69414 R20 4.06730 0.00037 0.00000 0.01553 0.01549 4.08279 A1 2.10883 0.00003 0.00000 -0.00014 -0.00014 2.10869 A2 2.12226 -0.00004 0.00000 -0.00115 -0.00115 2.12112 A3 2.05209 0.00001 0.00000 0.00128 0.00128 2.05337 A4 2.12352 -0.00029 0.00000 -0.00101 -0.00101 2.12252 A5 2.11948 0.00011 0.00000 -0.00119 -0.00119 2.11828 A6 2.04018 0.00018 0.00000 0.00221 0.00220 2.04238 A7 2.04949 0.00021 0.00000 0.00237 0.00235 2.05184 A8 2.10170 0.00100 0.00000 0.00046 0.00044 2.10214 A9 2.12636 -0.00129 0.00000 -0.00399 -0.00401 2.12235 A10 2.06061 0.00041 0.00000 -0.00012 -0.00012 2.06050 A11 2.11237 -0.00246 0.00000 0.00011 0.00011 2.11248 A12 2.10351 0.00198 0.00000 -0.00012 -0.00012 2.10339 A13 2.12489 -0.00038 0.00000 -0.00092 -0.00092 2.12397 A14 2.04008 0.00022 0.00000 0.00092 0.00092 2.04100 A15 2.11816 0.00015 0.00000 0.00000 0.00000 2.11816 A16 2.09856 0.00000 0.00000 -0.00012 -0.00012 2.09844 A17 2.05631 0.00002 0.00000 0.00098 0.00098 2.05728 A18 2.12831 -0.00003 0.00000 -0.00087 -0.00087 2.12744 A19 2.15482 -0.00001 0.00000 -0.00990 -0.01080 2.14402 A20 2.12706 -0.00001 0.00000 -0.00748 -0.00837 2.11869 A21 1.96644 0.00002 0.00000 -0.00188 -0.00283 1.96361 A22 2.13237 0.00032 0.00000 0.00132 0.00128 2.13365 A23 1.71646 -0.00428 0.00000 -0.01691 -0.01690 1.69956 A24 2.16214 0.00061 0.00000 0.00318 0.00297 2.16511 A25 1.72425 0.00380 0.00000 0.02920 0.02922 1.75347 A26 1.97867 -0.00069 0.00000 -0.00074 -0.00085 1.97782 A27 2.30289 0.00003 0.00000 -0.02451 -0.02451 2.27838 A28 2.13914 -0.00374 0.00000 -0.02334 -0.02354 2.11560 A29 1.99860 -0.00253 0.00000 -0.01395 -0.01371 1.98489 D1 -0.01343 -0.00024 0.00000 -0.00145 -0.00145 -0.01488 D2 3.13160 -0.00047 0.00000 -0.00292 -0.00293 3.12867 D3 3.13289 0.00005 0.00000 -0.00083 -0.00083 3.13206 D4 -0.00526 -0.00018 0.00000 -0.00231 -0.00231 -0.00757 D5 0.00242 0.00020 0.00000 -0.00156 -0.00156 0.00086 D6 -3.13351 0.00024 0.00000 0.00017 0.00017 -3.13334 D7 3.13947 -0.00008 0.00000 -0.00216 -0.00216 3.13731 D8 0.00354 -0.00004 0.00000 -0.00043 -0.00043 0.00311 D9 0.00015 -0.00015 0.00000 0.00487 0.00488 0.00503 D10 3.02992 -0.00099 0.00000 -0.00687 -0.00689 3.02303 D11 3.13845 0.00007 0.00000 0.00628 0.00629 -3.13844 D12 -0.11496 -0.00077 0.00000 -0.00546 -0.00548 -0.12044 D13 0.02283 0.00058 0.00000 -0.00532 -0.00533 0.01751 D14 3.04103 0.00010 0.00000 -0.00653 -0.00653 3.03450 D15 -3.00525 0.00127 0.00000 0.00628 0.00627 -2.99898 D16 0.01295 0.00079 0.00000 0.00508 0.00507 0.01801 D17 2.85952 0.00038 0.00000 -0.05780 -0.05767 2.80185 D18 0.01929 0.00037 0.00000 0.02384 0.02370 0.04299 D19 -0.39892 -0.00038 0.00000 -0.06964 -0.06949 -0.46841 D20 3.04404 -0.00039 0.00000 0.01200 0.01188 3.05591 D21 -0.03457 -0.00064 0.00000 0.00265 0.00264 -0.03193 D22 3.11811 -0.00041 0.00000 0.00192 0.00192 3.12003 D23 -3.05342 0.00017 0.00000 0.00383 0.00382 -3.04960 D24 0.09926 0.00039 0.00000 0.00310 0.00310 0.10236 D25 -2.92337 0.00191 0.00000 0.01946 0.01947 -2.90391 D26 -1.07418 0.00370 0.00000 0.04397 0.04395 -1.03023 D27 0.37994 0.00002 0.00000 -0.01066 -0.01064 0.36929 D28 0.09180 0.00129 0.00000 0.01823 0.01823 0.11003 D29 1.94100 0.00308 0.00000 0.04274 0.04272 1.98371 D30 -2.88808 -0.00059 0.00000 -0.01190 -0.01188 -2.89995 D31 0.02211 0.00024 0.00000 0.00088 0.00088 0.02298 D32 -3.12539 0.00020 0.00000 -0.00092 -0.00091 -3.12631 D33 -3.13107 0.00001 0.00000 0.00164 0.00164 -3.12943 D34 0.00462 -0.00003 0.00000 -0.00015 -0.00015 0.00446 D35 0.70359 -0.00011 0.00000 -0.00413 -0.00397 0.69963 D36 2.87762 0.00007 0.00000 0.00068 0.00061 2.87824 D37 -1.77932 -0.00045 0.00000 -0.00666 -0.00670 -1.78601 D38 -2.35076 0.00040 0.00000 0.00361 0.00365 -2.34711 Item Value Threshold Converged? Maximum Force 0.004277 0.000450 NO RMS Force 0.001121 0.000300 NO Maximum Displacement 0.137147 0.001800 NO RMS Displacement 0.040648 0.001200 NO Predicted change in Energy=-4.807840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032486 0.389039 0.011865 2 6 0 2.102503 0.127493 -0.775149 3 6 0 3.051539 1.173207 -1.149601 4 6 0 2.809997 2.520196 -0.637746 5 6 0 1.653683 2.728368 0.229131 6 6 0 0.799660 1.722316 0.529161 7 1 0 4.771997 1.589379 -2.391291 8 1 0 0.320322 -0.390394 0.283284 9 1 0 2.292745 -0.874284 -1.159246 10 6 0 4.201303 0.857830 -1.831410 11 6 0 3.716452 3.524094 -0.839266 12 1 0 1.502421 3.735954 0.617481 13 1 0 -0.070592 1.877021 1.163305 14 1 0 3.671620 4.460687 -0.297116 15 16 0 5.620523 1.184937 -0.034171 16 8 0 5.358312 2.603661 0.119920 17 8 0 5.366219 0.094359 0.848173 18 1 0 4.412871 -0.157715 -2.140684 19 1 0 4.466066 3.517103 -1.622887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353785 0.000000 3 C 2.457743 1.460960 0.000000 4 C 2.850153 2.498891 1.461067 0.000000 5 C 2.430135 2.823929 2.504681 1.460093 0.000000 6 C 1.448941 2.437640 2.861944 2.457588 1.353335 7 H 4.604338 3.446045 2.162168 2.791198 4.229396 8 H 1.090119 2.136505 3.457970 3.939329 3.392265 9 H 2.134418 1.089623 2.183593 3.473040 3.913450 10 C 3.695786 2.460497 1.373421 2.474677 3.772944 11 C 4.213867 3.761096 2.462739 1.367510 2.455538 12 H 3.433577 3.914142 3.477070 2.182525 1.090378 13 H 2.180982 3.397174 3.948745 3.457636 2.137896 14 H 4.861977 4.633273 3.452355 2.150332 2.711076 15 S 4.656786 3.747493 2.800714 3.169586 4.264660 16 O 4.860967 4.187225 2.996511 2.659875 3.708335 17 O 4.423516 3.645287 3.242338 3.824515 4.593924 18 H 4.044677 2.698857 2.146351 3.463991 4.643125 19 H 4.924091 4.218358 2.778261 2.169537 3.458550 6 7 8 9 10 6 C 0.000000 7 H 4.932157 0.000000 8 H 2.180313 5.557901 0.000000 9 H 3.438365 3.705976 2.491083 0.000000 10 C 4.229753 1.083661 4.592604 2.663572 0.000000 11 C 3.691432 2.695566 5.302550 4.634119 2.885895 12 H 2.134575 4.934634 4.305321 5.003565 4.643773 13 H 1.087846 6.014030 2.463417 4.306888 5.315652 14 H 4.053340 3.720324 5.924614 5.577318 3.951607 15 S 4.883322 2.537634 5.538463 4.071890 2.313277 16 O 4.661068 2.771048 5.862797 4.809372 2.862565 17 O 4.858547 3.616948 5.100506 3.796609 3.019948 18 H 4.870101 1.801142 4.762217 2.443691 1.082471 19 H 4.614662 2.097655 6.007430 4.921642 2.680543 11 12 13 14 15 11 C 0.000000 12 H 2.658746 0.000000 13 H 4.589645 2.495581 0.000000 14 H 1.083118 2.463158 4.776223 0.000000 15 S 3.121750 4.887852 5.856766 3.820721 0.000000 16 O 2.112567 4.049388 5.575810 2.543108 1.450957 17 O 4.163203 5.314448 5.730279 4.821636 1.425679 18 H 3.966661 5.589172 5.929412 5.027706 2.774623 19 H 1.084450 3.721604 5.570816 1.810847 3.048899 16 17 18 19 16 O 0.000000 17 O 2.612855 0.000000 18 H 3.691799 3.147329 0.000000 19 H 2.160521 4.316432 3.711499 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 2.505711 -1.181734 -0.225909 2 6 0 1.414011 -1.404027 0.543189 3 6 0 0.482927 -0.329754 0.879973 4 6 0 0.767008 1.001925 0.350214 5 6 0 1.945300 1.167422 -0.496020 6 6 0 2.780861 0.136349 -0.761052 7 1 0 -1.251856 0.148751 2.078527 8 1 0 3.204335 -1.982431 -0.469156 9 1 0 1.192067 -2.394107 0.940381 10 6 0 -0.687641 -0.605825 1.543179 11 6 0 -0.119016 2.030346 0.515725 12 1 0 2.128507 2.164153 -0.898369 13 1 0 3.667237 0.259259 -1.379633 14 1 0 -0.040773 2.955920 -0.041352 15 16 0 -2.061919 -0.277015 -0.288350 16 8 0 -1.762706 1.132185 -0.461275 17 8 0 -1.816014 -1.388674 -1.146432 18 1 0 -0.929714 -1.610482 1.865370 19 1 0 -0.884300 2.054871 1.283691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6582207 0.8133011 0.6892918 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 341.1723303635 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\mpg15\Desktop\Transition States\Excercise 3\exo_ts_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 0.012953 0.006333 0.007637 Ang= 1.87 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) = -0.538670211643E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-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 -0.000126025 0.000134436 0.000129281 2 6 0.000197822 0.000153961 -0.000213127 3 6 -0.001380147 0.000333835 0.000479702 4 6 -0.000291321 -0.000494513 0.000023090 5 6 0.000124213 0.000063546 -0.000114133 6 6 -0.000040869 -0.000165567 -0.000021222 7 1 -0.000127264 0.000164188 -0.000403547 8 1 0.000001299 -0.000005974 0.000003989 9 1 0.000004301 -0.000014819 0.000010331 10 6 0.000813477 -0.000393111 -0.000330359 11 6 0.000311192 0.000163162 0.000022784 12 1 -0.000002307 0.000001250 0.000000625 13 1 -0.000000170 0.000000938 0.000003620 14 1 -0.000063182 0.000077192 -0.000009662 15 16 0.000938843 0.000022695 0.000511976 16 8 -0.000007896 0.000504641 0.000131735 17 8 -0.000071893 -0.000306153 0.000336191 18 1 -0.000243908 -0.000277805 -0.000501826 19 1 -0.000036165 0.000038097 -0.000059449 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380147 RMS 0.000326759 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 0.003120671 RMS 0.000676661 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 --- -0.04164 0.00562 0.00700 0.00848 0.01073 Eigenvalues --- 0.01513 0.01626 0.01924 0.02228 0.02305 Eigenvalues --- 0.02408 0.02524 0.02814 0.03034 0.03214 Eigenvalues --- 0.03428 0.05991 0.07062 0.07937 0.08498 Eigenvalues --- 0.09216 0.10327 0.10746 0.10938 0.11152 Eigenvalues --- 0.11228 0.13204 0.14776 0.14911 0.16446 Eigenvalues --- 0.18135 0.21915 0.24898 0.26251 0.26284 Eigenvalues --- 0.26809 0.27226 0.27459 0.27888 0.28050 Eigenvalues --- 0.29068 0.40087 0.40897 0.42810 0.45196 Eigenvalues --- 0.48962 0.56654 0.64479 0.68235 0.70801 Eigenvalues --- 0.79418 Eigenvectors required to have negative eigenvalues: R16 D27 D19 D30 D17 1 -0.74321 0.30919 -0.25292 0.25268 -0.18742 R20 R18 A27 R7 R6 1 -0.18113 0.14853 -0.11902 0.11108 -0.10173 RFO step: Lambda0=4.077159726D-05 Lambda=-9.13852641D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00910427 RMS(Int)= 0.00003014 Iteration 2 RMS(Cart)= 0.00004302 RMS(Int)= 0.00000762 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55828 0.00005 0.00000 0.00061 0.00061 2.55890 R2 2.73810 -0.00027 0.00000 -0.00081 -0.00081 2.73729 R3 2.06003 0.00000 0.00000 -0.00001 -0.00001 2.06002 R4 2.76081 -0.00014 0.00000 -0.00095 -0.00095 2.75986 R5 2.05909 0.00001 0.00000 -0.00007 -0.00007 2.05902 R6 2.76102 0.00033 0.00000 -0.00213 -0.00213 2.75889 R7 2.59539 0.00110 0.00000 0.00209 0.00209 2.59748 R8 2.75918 -0.00002 0.00000 -0.00122 -0.00122 2.75795 R9 2.58422 0.00094 0.00000 0.00260 0.00260 2.58682 R10 2.55743 0.00001 0.00000 0.00066 0.00066 2.55809 R11 2.06052 0.00000 0.00000 -0.00002 -0.00002 2.06049 R12 2.05573 0.00000 0.00000 -0.00008 -0.00008 2.05565 R13 2.04782 0.00025 0.00000 0.00007 0.00007 2.04789 R14 2.04557 0.00036 0.00000 0.00053 0.00053 2.04610 R15 2.04680 0.00006 0.00000 0.00043 0.00043 2.04723 R16 3.99217 0.00090 0.00000 -0.02679 -0.02679 3.96538 R17 2.04931 0.00007 0.00000 0.00029 0.00029 2.04960 R18 2.74191 0.00034 0.00000 0.00251 0.00251 2.74442 R19 2.69414 0.00046 0.00000 0.00056 0.00056 2.69470 R20 4.08279 0.00009 0.00000 -0.00233 -0.00233 4.08046 A1 2.10869 -0.00005 0.00000 -0.00008 -0.00008 2.10861 A2 2.12112 0.00002 0.00000 -0.00024 -0.00024 2.12088 A3 2.05337 0.00003 0.00000 0.00032 0.00032 2.05368 A4 2.12252 0.00017 0.00000 -0.00031 -0.00031 2.12221 A5 2.11828 -0.00009 0.00000 -0.00016 -0.00016 2.11812 A6 2.04238 -0.00008 0.00000 0.00047 0.00047 2.04285 A7 2.05184 -0.00006 0.00000 0.00030 0.00030 2.05214 A8 2.10214 -0.00058 0.00000 0.00025 0.00025 2.10239 A9 2.12235 0.00069 0.00000 -0.00059 -0.00059 2.12176 A10 2.06050 -0.00023 0.00000 0.00061 0.00061 2.06111 A11 2.11248 0.00148 0.00000 -0.00028 -0.00028 2.11220 A12 2.10339 -0.00121 0.00000 -0.00021 -0.00021 2.10318 A13 2.12397 0.00022 0.00000 -0.00033 -0.00033 2.12364 A14 2.04100 -0.00011 0.00000 0.00060 0.00060 2.04160 A15 2.11816 -0.00011 0.00000 -0.00027 -0.00027 2.11789 A16 2.09844 -0.00004 0.00000 -0.00024 -0.00024 2.09819 A17 2.05728 0.00002 0.00000 0.00041 0.00041 2.05770 A18 2.12744 0.00002 0.00000 -0.00017 -0.00017 2.12727 A19 2.14402 -0.00015 0.00000 -0.00135 -0.00137 2.14265 A20 2.11869 -0.00014 0.00000 -0.00155 -0.00157 2.11711 A21 1.96361 0.00005 0.00000 -0.00077 -0.00079 1.96282 A22 2.13365 -0.00025 0.00000 -0.00101 -0.00102 2.13262 A23 1.69956 0.00312 0.00000 0.00666 0.00666 1.70622 A24 2.16511 -0.00027 0.00000 -0.00137 -0.00140 2.16371 A25 1.75347 -0.00224 0.00000 -0.00723 -0.00723 1.74624 A26 1.97782 0.00042 0.00000 0.00109 0.00107 1.97889 A27 2.27838 -0.00016 0.00000 -0.00234 -0.00234 2.27604 A28 2.11560 0.00207 0.00000 0.00274 0.00272 2.11832 A29 1.98489 0.00142 0.00000 0.00167 0.00170 1.98659 D1 -0.01488 0.00016 0.00000 0.00005 0.00005 -0.01483 D2 3.12867 0.00026 0.00000 -0.00042 -0.00042 3.12825 D3 3.13206 -0.00001 0.00000 0.00010 0.00010 3.13216 D4 -0.00757 0.00009 0.00000 -0.00037 -0.00037 -0.00794 D5 0.00086 -0.00010 0.00000 0.00063 0.00063 0.00149 D6 -3.13334 -0.00014 0.00000 0.00063 0.00063 -3.13272 D7 3.13731 0.00006 0.00000 0.00058 0.00058 3.13789 D8 0.00311 0.00002 0.00000 0.00057 0.00057 0.00368 D9 0.00503 0.00005 0.00000 -0.00187 -0.00187 0.00316 D10 3.02303 0.00055 0.00000 -0.00232 -0.00232 3.02071 D11 -3.13844 -0.00005 0.00000 -0.00142 -0.00142 -3.13986 D12 -0.12044 0.00045 0.00000 -0.00187 -0.00187 -0.12231 D13 0.01751 -0.00029 0.00000 0.00298 0.00298 0.02049 D14 3.03450 0.00003 0.00000 0.00404 0.00404 3.03853 D15 -2.99898 -0.00070 0.00000 0.00337 0.00337 -2.99561 D16 0.01801 -0.00038 0.00000 0.00443 0.00443 0.02244 D17 2.80185 -0.00055 0.00000 -0.00647 -0.00646 2.79538 D18 0.04299 0.00022 0.00000 0.00559 0.00558 0.04857 D19 -0.46841 -0.00009 0.00000 -0.00687 -0.00686 -0.47527 D20 3.05591 0.00068 0.00000 0.00519 0.00518 3.06110 D21 -0.03193 0.00036 0.00000 -0.00244 -0.00244 -0.03437 D22 3.12003 0.00024 0.00000 -0.00192 -0.00192 3.11811 D23 -3.04960 -0.00016 0.00000 -0.00348 -0.00348 -3.05308 D24 0.10236 -0.00028 0.00000 -0.00296 -0.00296 0.09940 D25 -2.90391 -0.00119 0.00000 -0.00174 -0.00174 -2.90565 D26 -1.03023 -0.00184 0.00000 -0.00629 -0.00629 -1.03652 D27 0.36929 -0.00021 0.00000 0.01100 0.01100 0.38029 D28 0.11003 -0.00079 0.00000 -0.00060 -0.00060 0.10944 D29 1.98371 -0.00143 0.00000 -0.00515 -0.00515 1.97856 D30 -2.89995 0.00019 0.00000 0.01215 0.01214 -2.88781 D31 0.02298 -0.00016 0.00000 0.00060 0.00060 0.02358 D32 -3.12631 -0.00012 0.00000 0.00061 0.00061 -3.12570 D33 -3.12943 -0.00004 0.00000 0.00006 0.00006 -3.12937 D34 0.00446 0.00000 0.00000 0.00007 0.00007 0.00454 D35 0.69963 -0.00005 0.00000 -0.00240 -0.00238 0.69725 D36 2.87824 0.00002 0.00000 -0.00345 -0.00346 2.87478 D37 -1.78601 0.00011 0.00000 0.00468 0.00468 -1.78134 D38 -2.34711 -0.00018 0.00000 0.00232 0.00233 -2.34479 Item Value Threshold Converged? Maximum Force 0.003121 0.000450 NO RMS Force 0.000677 0.000300 NO Maximum Displacement 0.034013 0.001800 NO RMS Displacement 0.009085 0.001200 NO Predicted change in Energy=-2.530969D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.028095 0.389071 0.007606 2 6 0 2.097384 0.126642 -0.780660 3 6 0 3.049719 1.170259 -1.150592 4 6 0 2.812018 2.515553 -0.635705 5 6 0 1.658116 2.725013 0.232985 6 6 0 0.800345 1.720780 0.529971 7 1 0 4.770227 1.584932 -2.393138 8 1 0 0.313242 -0.388984 0.275865 9 1 0 2.283997 -0.874409 -1.168309 10 6 0 4.200755 0.853470 -1.831830 11 6 0 3.720937 3.519009 -0.837671 12 1 0 1.510646 3.731600 0.625328 13 1 0 -0.068824 1.876552 1.165262 14 1 0 3.677516 4.455065 -0.294027 15 16 0 5.627061 1.196574 -0.026384 16 8 0 5.356630 2.616170 0.117643 17 8 0 5.374095 0.112358 0.864620 18 1 0 4.406348 -0.161655 -2.147427 19 1 0 4.461821 3.515252 -1.629783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354109 0.000000 3 C 2.457365 1.460455 0.000000 4 C 2.849238 2.497721 1.459940 0.000000 5 C 2.429887 2.823467 2.503618 1.459447 0.000000 6 C 1.448511 2.437487 2.861302 2.457090 1.353683 7 H 4.604043 3.445401 2.162412 2.790916 4.228658 8 H 1.090114 2.136651 3.457503 3.938423 3.392272 9 H 2.134584 1.089587 2.183418 3.471933 3.912952 10 C 3.696616 2.461181 1.374527 2.474232 3.772420 11 C 4.214547 3.761293 2.462738 1.368886 2.456006 12 H 3.433210 3.913666 3.476076 2.182325 1.090365 13 H 2.180825 3.397243 3.948081 3.457030 2.138072 14 H 4.862378 4.633452 3.452215 2.151172 2.710866 15 S 4.669444 3.764613 2.811980 3.167877 4.260977 16 O 4.869116 4.198498 3.003484 2.655693 3.701912 17 O 4.438328 3.666604 3.253146 3.819759 4.586221 18 H 4.044757 2.698608 2.146652 3.463327 4.642412 19 H 4.923873 4.218323 2.778965 2.170124 3.457621 6 7 8 9 10 6 C 0.000000 7 H 4.931835 0.000000 8 H 2.180125 5.557396 0.000000 9 H 3.438079 3.705389 2.491014 0.000000 10 C 4.230026 1.083698 4.593347 2.664543 0.000000 11 C 3.692415 2.694650 5.303278 4.634246 2.885078 12 H 2.134717 4.933983 4.305243 5.003051 4.643053 13 H 1.087803 6.013625 2.463667 4.306868 5.315879 14 H 4.053813 3.719940 5.925195 5.577595 3.950963 15 S 4.886872 2.546863 5.553560 4.095003 2.326307 16 O 4.661703 2.776930 5.872968 4.824820 2.871167 17 O 4.859856 3.625758 5.119591 3.828213 3.032626 18 H 4.869834 1.800930 4.762094 2.443576 1.082750 19 H 4.614225 2.098561 6.007101 4.921890 2.682174 11 12 13 14 15 11 C 0.000000 12 H 2.659126 0.000000 13 H 4.590392 2.495488 0.000000 14 H 1.083345 2.462507 4.776329 0.000000 15 S 3.112105 4.878110 5.858797 3.806590 0.000000 16 O 2.098388 4.036523 5.574953 2.523971 1.452284 17 O 4.151625 5.299284 5.729584 4.804159 1.425975 18 H 3.966425 5.588443 5.929196 5.027961 2.798884 19 H 1.084603 3.720452 5.569952 1.811803 3.050400 16 17 18 19 16 O 0.000000 17 O 2.612921 0.000000 18 H 3.708084 3.175538 0.000000 19 H 2.159289 4.316709 3.713579 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 2.518301 -1.167730 -0.232425 2 6 0 1.431051 -1.401577 0.540113 3 6 0 0.490913 -0.337003 0.880334 4 6 0 0.761100 0.997341 0.353124 5 6 0 1.933403 1.175747 -0.497677 6 6 0 2.778432 0.153110 -0.767117 7 1 0 -1.243352 0.123139 2.087239 8 1 0 3.223928 -1.961399 -0.478449 9 1 0 1.220188 -2.394255 0.936759 10 6 0 -0.677158 -0.625135 1.545103 11 6 0 -0.133426 2.018885 0.526677 12 1 0 2.105313 2.174578 -0.899772 13 1 0 3.661096 0.285732 -1.388913 14 1 0 -0.064146 2.947092 -0.027641 15 16 0 -2.065673 -0.280227 -0.289228 16 8 0 -1.767896 1.132529 -0.446005 17 8 0 -1.816362 -1.379858 -1.162189 18 1 0 -0.905991 -1.632465 1.869553 19 1 0 -0.887895 2.038003 1.305635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6583678 0.8104853 0.6889343 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 341.0719134817 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\mpg15\Desktop\Transition States\Excercise 3\exo_ts_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003535 -0.000928 -0.002215 Ang= -0.49 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) = -0.540835987135E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-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 -0.000015040 0.000012213 0.000009755 2 6 0.000013402 0.000001072 -0.000003787 3 6 0.000027801 0.000011002 0.000128203 4 6 -0.000031826 0.000023495 -0.000005366 5 6 0.000018253 -0.000002026 0.000009278 6 6 -0.000005173 -0.000017953 -0.000004243 7 1 0.000066269 -0.000014350 0.000065497 8 1 -0.000000536 0.000000197 0.000001960 9 1 -0.000000752 0.000001863 -0.000002957 10 6 0.000073067 0.000015634 0.000002452 11 6 0.000117105 -0.000024897 0.000048482 12 1 0.000001731 0.000000619 0.000002743 13 1 -0.000000994 -0.000000651 0.000000840 14 1 0.000020184 -0.000024261 0.000010291 15 16 -0.000180917 -0.000101753 -0.000194050 16 8 -0.000188170 0.000092321 -0.000131783 17 8 -0.000004115 0.000002345 -0.000036373 18 1 0.000083682 0.000028536 0.000083837 19 1 0.000006029 -0.000003406 0.000015220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194050 RMS 0.000060868 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 0.000895695 RMS 0.000184390 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 --- -0.07253 0.00544 0.00702 0.00847 0.01074 Eigenvalues --- 0.01526 0.01682 0.01931 0.02245 0.02305 Eigenvalues --- 0.02463 0.02553 0.02820 0.03034 0.03212 Eigenvalues --- 0.03424 0.06008 0.07155 0.07979 0.08501 Eigenvalues --- 0.09255 0.10328 0.10746 0.10939 0.11152 Eigenvalues --- 0.11227 0.13218 0.14777 0.14923 0.16449 Eigenvalues --- 0.18148 0.22466 0.25327 0.26252 0.26331 Eigenvalues --- 0.26812 0.27228 0.27484 0.27887 0.28050 Eigenvalues --- 0.29646 0.40101 0.40982 0.43133 0.45195 Eigenvalues --- 0.49121 0.57092 0.64479 0.68228 0.70832 Eigenvalues --- 0.80014 Eigenvectors required to have negative eigenvalues: R16 D27 D30 D19 D17 1 -0.72475 0.30245 0.25535 -0.25145 -0.18455 R18 R20 R7 D15 A27 1 0.15703 -0.14986 0.12208 0.11951 -0.11469 RFO step: Lambda0=6.472954888D-06 Lambda=-6.54285120D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00187114 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55890 0.00004 0.00000 -0.00011 -0.00011 2.55879 R2 2.73729 0.00003 0.00000 0.00016 0.00016 2.73745 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.75986 -0.00002 0.00000 0.00015 0.00015 2.76001 R5 2.05902 0.00000 0.00000 0.00003 0.00003 2.05905 R6 2.75889 -0.00014 0.00000 0.00055 0.00055 2.75944 R7 2.59748 0.00010 0.00000 -0.00026 -0.00026 2.59722 R8 2.75795 -0.00002 0.00000 0.00031 0.00031 2.75826 R9 2.58682 -0.00015 0.00000 -0.00064 -0.00064 2.58618 R10 2.55809 0.00003 0.00000 -0.00014 -0.00014 2.55795 R11 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R12 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 R13 2.04789 -0.00001 0.00000 0.00007 0.00007 2.04796 R14 2.04610 -0.00004 0.00000 -0.00004 -0.00004 2.04606 R15 2.04723 -0.00002 0.00000 -0.00012 -0.00012 2.04711 R16 3.96538 -0.00040 0.00000 0.00715 0.00715 3.97253 R17 2.04960 -0.00001 0.00000 -0.00010 -0.00010 2.04951 R18 2.74442 0.00009 0.00000 -0.00063 -0.00063 2.74378 R19 2.69470 -0.00002 0.00000 -0.00011 -0.00011 2.69459 R20 4.08046 -0.00005 0.00000 0.00043 0.00043 4.08090 A1 2.10861 0.00001 0.00000 0.00000 0.00000 2.10861 A2 2.12088 0.00000 0.00000 0.00006 0.00006 2.12094 A3 2.05368 0.00000 0.00000 -0.00006 -0.00006 2.05362 A4 2.12221 -0.00004 0.00000 0.00009 0.00009 2.12230 A5 2.11812 0.00002 0.00000 0.00001 0.00001 2.11813 A6 2.04285 0.00002 0.00000 -0.00010 -0.00010 2.04275 A7 2.05214 0.00002 0.00000 -0.00005 -0.00005 2.05209 A8 2.10239 0.00015 0.00000 -0.00013 -0.00013 2.10225 A9 2.12176 -0.00019 0.00000 0.00025 0.00025 2.12201 A10 2.06111 0.00007 0.00000 -0.00019 -0.00019 2.06091 A11 2.11220 -0.00042 0.00000 0.00021 0.00021 2.11241 A12 2.10318 0.00033 0.00000 -0.00002 -0.00002 2.10316 A13 2.12364 -0.00006 0.00000 0.00010 0.00010 2.12374 A14 2.04160 0.00003 0.00000 -0.00015 -0.00015 2.04145 A15 2.11789 0.00003 0.00000 0.00005 0.00005 2.11794 A16 2.09819 0.00000 0.00000 0.00006 0.00006 2.09826 A17 2.05770 0.00000 0.00000 -0.00010 -0.00010 2.05760 A18 2.12727 0.00000 0.00000 0.00003 0.00003 2.12731 A19 2.14265 0.00004 0.00000 0.00039 0.00038 2.14304 A20 2.11711 0.00006 0.00000 0.00061 0.00061 2.11772 A21 1.96282 -0.00004 0.00000 0.00016 0.00016 1.96298 A22 2.13262 0.00007 0.00000 0.00026 0.00026 2.13288 A23 1.70622 -0.00090 0.00000 -0.00176 -0.00176 1.70446 A24 2.16371 0.00007 0.00000 0.00040 0.00039 2.16410 A25 1.74624 0.00062 0.00000 0.00178 0.00178 1.74802 A26 1.97889 -0.00011 0.00000 -0.00025 -0.00025 1.97864 A27 2.27604 0.00006 0.00000 0.00086 0.00086 2.27690 A28 2.11832 -0.00053 0.00000 -0.00004 -0.00005 2.11827 A29 1.98659 -0.00037 0.00000 0.00008 0.00008 1.98667 D1 -0.01483 -0.00004 0.00000 0.00011 0.00011 -0.01472 D2 3.12825 -0.00007 0.00000 0.00010 0.00010 3.12835 D3 3.13216 0.00001 0.00000 0.00012 0.00012 3.13229 D4 -0.00794 -0.00003 0.00000 0.00011 0.00011 -0.00783 D5 0.00149 0.00003 0.00000 -0.00010 -0.00010 0.00139 D6 -3.13272 0.00004 0.00000 -0.00013 -0.00013 -3.13284 D7 3.13789 -0.00002 0.00000 -0.00012 -0.00012 3.13777 D8 0.00368 -0.00001 0.00000 -0.00015 -0.00015 0.00353 D9 0.00316 -0.00002 0.00000 0.00023 0.00023 0.00338 D10 3.02071 -0.00015 0.00000 0.00092 0.00092 3.02163 D11 -3.13986 0.00001 0.00000 0.00024 0.00024 -3.13963 D12 -0.12231 -0.00012 0.00000 0.00093 0.00093 -0.12138 D13 0.02049 0.00010 0.00000 -0.00055 -0.00055 0.01993 D14 3.03853 0.00000 0.00000 -0.00055 -0.00055 3.03798 D15 -2.99561 0.00020 0.00000 -0.00122 -0.00122 -2.99683 D16 0.02244 0.00011 0.00000 -0.00122 -0.00122 0.02122 D17 2.79538 0.00014 0.00000 0.00263 0.00263 2.79802 D18 0.04857 -0.00004 0.00000 -0.00104 -0.00104 0.04753 D19 -0.47527 0.00002 0.00000 0.00332 0.00333 -0.47195 D20 3.06110 -0.00016 0.00000 -0.00034 -0.00034 3.06075 D21 -0.03437 -0.00011 0.00000 0.00058 0.00058 -0.03378 D22 3.11811 -0.00007 0.00000 0.00045 0.00045 3.11856 D23 -3.05308 0.00004 0.00000 0.00056 0.00056 -3.05252 D24 0.09940 0.00007 0.00000 0.00043 0.00043 0.09983 D25 -2.90565 0.00034 0.00000 -0.00007 -0.00007 -2.90571 D26 -1.03652 0.00049 0.00000 0.00098 0.00098 -1.03554 D27 0.38029 0.00009 0.00000 -0.00374 -0.00374 0.37656 D28 0.10944 0.00022 0.00000 -0.00008 -0.00008 0.10936 D29 1.97856 0.00038 0.00000 0.00097 0.00097 1.97953 D30 -2.88781 -0.00003 0.00000 -0.00375 -0.00375 -2.89156 D31 0.02358 0.00004 0.00000 -0.00025 -0.00025 0.02333 D32 -3.12570 0.00003 0.00000 -0.00022 -0.00022 -3.12592 D33 -3.12937 0.00001 0.00000 -0.00011 -0.00011 -3.12948 D34 0.00454 0.00000 0.00000 -0.00008 -0.00008 0.00445 D35 0.69725 0.00003 0.00000 0.00069 0.00070 0.69794 D36 2.87478 0.00000 0.00000 0.00094 0.00094 2.87572 D37 -1.78134 -0.00001 0.00000 -0.00095 -0.00095 -1.78228 D38 -2.34479 0.00005 0.00000 -0.00048 -0.00048 -2.34527 Item Value Threshold Converged? Maximum Force 0.000896 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.007608 0.001800 NO RMS Displacement 0.001873 0.001200 NO Predicted change in Energy=-3.463843D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.028954 0.389078 0.008555 2 6 0 2.098318 0.126850 -0.779581 3 6 0 3.049992 1.170848 -1.150457 4 6 0 2.811536 2.516576 -0.636230 5 6 0 1.657132 2.725746 0.232137 6 6 0 0.800208 1.721117 0.529883 7 1 0 4.770882 1.585972 -2.392549 8 1 0 0.314713 -0.389275 0.277579 9 1 0 2.285632 -0.874364 -1.166511 10 6 0 4.200478 0.854261 -1.832444 11 6 0 3.719681 3.520250 -0.838303 12 1 0 1.508851 3.732564 0.623594 13 1 0 -0.069118 1.876659 1.165040 14 1 0 3.675725 4.456573 -0.295288 15 16 0 5.626404 1.194083 -0.027001 16 8 0 5.357052 2.613377 0.118629 17 8 0 5.373464 0.108332 0.862046 18 1 0 4.407141 -0.160830 -2.147371 19 1 0 4.463084 3.515434 -1.627975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354053 0.000000 3 C 2.457451 1.460536 0.000000 4 C 2.849490 2.498003 1.460231 0.000000 5 C 2.429942 2.823558 2.503863 1.459610 0.000000 6 C 1.448598 2.437514 2.861445 2.457238 1.353607 7 H 4.604332 3.445765 2.162541 2.791006 4.228888 8 H 1.090113 2.136637 3.457603 3.938673 3.392272 9 H 2.134549 1.089601 2.183437 3.472210 3.913057 10 C 3.696516 2.461041 1.374391 2.474546 3.772739 11 C 4.214429 3.761306 2.462846 1.368547 2.455847 12 H 3.433289 3.913763 3.476314 2.182377 1.090371 13 H 2.180853 3.397229 3.948233 3.457201 2.138036 14 H 4.862328 4.633493 3.452368 2.150966 2.710841 15 S 4.667531 3.762014 2.810799 3.169169 4.262425 16 O 4.867448 4.196301 3.002331 2.656847 3.703366 17 O 4.436443 3.663586 3.252327 3.822034 4.588983 18 H 4.045066 2.698939 2.146872 3.463814 4.642944 19 H 4.923980 4.218339 2.778837 2.169997 3.457888 6 7 8 9 10 6 C 0.000000 7 H 4.932051 0.000000 8 H 2.180164 5.557753 0.000000 9 H 3.438132 3.705791 2.491029 0.000000 10 C 4.230114 1.083734 4.593228 2.664253 0.000000 11 C 3.692172 2.694835 5.303148 4.634311 2.885650 12 H 2.134684 4.934148 4.305258 5.003164 4.643448 13 H 1.087817 6.013862 2.463609 4.306867 5.315982 14 H 4.053669 3.719976 5.925101 5.577659 3.951566 15 S 4.886722 2.545842 5.551022 4.091175 2.325590 16 O 4.661554 2.775819 5.870806 4.821778 2.870338 17 O 4.860666 3.624764 5.116656 3.823015 3.031927 18 H 4.870255 1.801038 4.762409 2.443772 1.082727 19 H 4.614389 2.098126 6.007234 4.921846 2.681904 11 12 13 14 15 11 C 0.000000 12 H 2.658945 0.000000 13 H 4.590182 2.495503 0.000000 14 H 1.083282 2.462494 4.776229 0.000000 15 S 3.115262 4.880718 5.858826 3.810639 0.000000 16 O 2.102171 4.039334 5.575039 2.528945 1.451948 17 O 4.155402 5.303504 5.730662 4.809256 1.425916 18 H 3.966940 5.588994 5.929614 5.028479 2.796133 19 H 1.084552 3.720780 5.570222 1.811556 3.050427 16 17 18 19 16 O 0.000000 17 O 2.613080 0.000000 18 H 3.705848 3.172195 0.000000 19 H 2.159517 4.317098 3.713195 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 2.515631 -1.171045 -0.231403 2 6 0 1.427714 -1.402133 0.540928 3 6 0 0.489694 -0.335370 0.880485 4 6 0 0.762781 0.998354 0.352396 5 6 0 1.936116 1.173685 -0.497902 6 6 0 2.778876 0.149077 -0.766580 7 1 0 -1.244646 0.129272 2.085787 8 1 0 3.219558 -1.966355 -0.476994 9 1 0 1.214561 -2.394170 0.937993 10 6 0 -0.678478 -0.620754 1.545978 11 6 0 -0.129511 2.021637 0.524519 12 1 0 2.110436 2.171994 -0.900268 13 1 0 3.662089 0.279398 -1.388107 14 1 0 -0.058147 2.949326 -0.030280 15 16 0 -2.065564 -0.279330 -0.289176 16 8 0 -1.766700 1.132486 -0.449206 17 8 0 -1.817686 -1.381906 -1.158728 18 1 0 -0.909967 -1.627302 1.870900 19 1 0 -0.886702 2.041783 1.300735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6577662 0.8107469 0.6888379 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 341.0656253781 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\mpg15\Desktop\Transition States\Excercise 3\exo_ts_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000824 0.000091 0.000543 Ang= 0.11 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) = -0.540827882497E-02 A.U. after 13 cycles NFock= 12 Conv=0.80D-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 0.000004490 -0.000003251 -0.000000561 2 6 -0.000006288 -0.000004265 0.000003147 3 6 0.000037163 -0.000007262 -0.000007340 4 6 -0.000008618 0.000018375 -0.000006135 5 6 0.000000680 -0.000002028 0.000004341 6 6 -0.000001795 0.000004483 -0.000001763 7 1 0.000004537 -0.000007027 0.000010958 8 1 -0.000000581 0.000000136 -0.000000988 9 1 -0.000001401 0.000000925 -0.000001949 10 6 -0.000000961 0.000007901 0.000028256 11 6 0.000038916 -0.000032494 0.000023601 12 1 0.000001642 -0.000000981 0.000003182 13 1 0.000000337 0.000000153 0.000000019 14 1 -0.000000677 -0.000001302 0.000002773 15 16 -0.000033117 -0.000011379 -0.000022827 16 8 -0.000031136 0.000015493 -0.000029767 17 8 -0.000003045 0.000007248 -0.000012873 18 1 0.000008367 0.000010997 0.000013389 19 1 -0.000008513 0.000004278 -0.000005464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038916 RMS 0.000013802 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 0.000136516 RMS 0.000030247 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 --- -0.05480 0.00562 0.00704 0.00848 0.01075 Eigenvalues --- 0.01525 0.01755 0.01946 0.02262 0.02304 Eigenvalues --- 0.02497 0.02721 0.02909 0.03039 0.03241 Eigenvalues --- 0.03422 0.06011 0.07126 0.07959 0.08501 Eigenvalues --- 0.09245 0.10327 0.10746 0.10938 0.11152 Eigenvalues --- 0.11227 0.13218 0.14777 0.14916 0.16448 Eigenvalues --- 0.18144 0.22250 0.25148 0.26251 0.26308 Eigenvalues --- 0.26809 0.27227 0.27472 0.27888 0.28050 Eigenvalues --- 0.29381 0.40103 0.40972 0.43048 0.45194 Eigenvalues --- 0.49091 0.57045 0.64479 0.68233 0.70829 Eigenvalues --- 0.80060 Eigenvectors required to have negative eigenvalues: R16 D27 D19 D30 D17 1 -0.71858 0.29513 -0.26781 0.25098 -0.20515 R20 R18 A27 R7 D18 1 -0.16588 0.15721 -0.12743 0.12418 0.11000 RFO step: Lambda0=2.335058288D-07 Lambda=-1.72802653D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034753 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55879 0.00000 0.00000 -0.00005 -0.00005 2.55874 R2 2.73745 0.00001 0.00000 0.00007 0.00007 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76001 0.00000 0.00000 0.00009 0.00009 2.76010 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75944 -0.00002 0.00000 0.00019 0.00019 2.75963 R7 2.59722 -0.00002 0.00000 -0.00019 -0.00019 2.59703 R8 2.75826 0.00000 0.00000 0.00009 0.00009 2.75835 R9 2.58618 -0.00003 0.00000 -0.00019 -0.00019 2.58599 R10 2.55795 0.00000 0.00000 -0.00005 -0.00005 2.55790 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 2.04796 -0.00001 0.00000 -0.00002 -0.00002 2.04794 R14 2.04606 -0.00001 0.00000 -0.00004 -0.00004 2.04602 R15 2.04711 0.00000 0.00000 -0.00001 -0.00001 2.04710 R16 3.97253 -0.00008 0.00000 0.00160 0.00160 3.97413 R17 2.04951 0.00000 0.00000 -0.00003 -0.00003 2.04948 R18 2.74378 0.00000 0.00000 -0.00023 -0.00023 2.74356 R19 2.69459 -0.00001 0.00000 -0.00008 -0.00008 2.69451 R20 4.08090 -0.00001 0.00000 0.00056 0.00056 4.08146 A1 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A2 2.12094 0.00000 0.00000 0.00002 0.00002 2.12096 A3 2.05362 0.00000 0.00000 -0.00003 -0.00003 2.05359 A4 2.12230 -0.00001 0.00000 0.00003 0.00003 2.12232 A5 2.11813 0.00000 0.00000 0.00002 0.00002 2.11815 A6 2.04275 0.00000 0.00000 -0.00004 -0.00004 2.04271 A7 2.05209 0.00000 0.00000 -0.00003 -0.00003 2.05206 A8 2.10225 0.00002 0.00000 -0.00001 -0.00001 2.10224 A9 2.12201 -0.00003 0.00000 0.00006 0.00006 2.12208 A10 2.06091 0.00001 0.00000 -0.00005 -0.00005 2.06086 A11 2.11241 -0.00007 0.00000 0.00004 0.00004 2.11245 A12 2.10316 0.00005 0.00000 0.00001 0.00001 2.10317 A13 2.12374 -0.00001 0.00000 0.00003 0.00003 2.12377 A14 2.04145 0.00001 0.00000 -0.00004 -0.00004 2.04141 A15 2.11794 0.00000 0.00000 0.00001 0.00001 2.11796 A16 2.09826 0.00000 0.00000 0.00002 0.00002 2.09827 A17 2.05760 0.00000 0.00000 -0.00003 -0.00003 2.05757 A18 2.12731 0.00000 0.00000 0.00001 0.00001 2.12732 A19 2.14304 0.00001 0.00000 0.00014 0.00014 2.14318 A20 2.11772 0.00001 0.00000 0.00013 0.00013 2.11785 A21 1.96298 0.00000 0.00000 0.00002 0.00002 1.96301 A22 2.13288 0.00001 0.00000 0.00004 0.00004 2.13293 A23 1.70446 -0.00014 0.00000 -0.00020 -0.00020 1.70426 A24 2.16410 0.00001 0.00000 0.00007 0.00007 2.16417 A25 1.74802 0.00010 0.00000 0.00018 0.00018 1.74820 A26 1.97864 -0.00002 0.00000 -0.00005 -0.00005 1.97859 A27 2.27690 0.00001 0.00000 0.00025 0.00025 2.27714 A28 2.11827 -0.00009 0.00000 -0.00008 -0.00008 2.11819 A29 1.98667 -0.00007 0.00000 0.00026 0.00026 1.98693 D1 -0.01472 -0.00001 0.00000 0.00001 0.00001 -0.01471 D2 3.12835 -0.00001 0.00000 0.00005 0.00005 3.12840 D3 3.13229 0.00000 0.00000 -0.00001 -0.00001 3.13228 D4 -0.00783 0.00000 0.00000 0.00003 0.00003 -0.00779 D5 0.00139 0.00001 0.00000 0.00014 0.00014 0.00153 D6 -3.13284 0.00001 0.00000 0.00016 0.00016 -3.13269 D7 3.13777 0.00000 0.00000 0.00016 0.00016 3.13793 D8 0.00353 0.00000 0.00000 0.00018 0.00018 0.00371 D9 0.00338 -0.00001 0.00000 -0.00029 -0.00029 0.00309 D10 3.02163 -0.00003 0.00000 -0.00014 -0.00014 3.02149 D11 -3.13963 0.00000 0.00000 -0.00034 -0.00034 -3.13996 D12 -0.12138 -0.00002 0.00000 -0.00018 -0.00018 -0.12156 D13 0.01993 0.00002 0.00000 0.00042 0.00042 0.02036 D14 3.03798 0.00000 0.00000 0.00040 0.00040 3.03838 D15 -2.99683 0.00004 0.00000 0.00028 0.00028 -2.99655 D16 0.02122 0.00002 0.00000 0.00025 0.00025 0.02147 D17 2.79802 0.00002 0.00000 0.00061 0.00061 2.79863 D18 0.04753 0.00000 0.00000 -0.00033 -0.00033 0.04720 D19 -0.47195 0.00000 0.00000 0.00076 0.00076 -0.47119 D20 3.06075 -0.00002 0.00000 -0.00018 -0.00018 3.06057 D21 -0.03378 -0.00002 0.00000 -0.00030 -0.00030 -0.03408 D22 3.11856 -0.00001 0.00000 -0.00034 -0.00034 3.11823 D23 -3.05252 0.00000 0.00000 -0.00028 -0.00028 -3.05279 D24 0.09983 0.00001 0.00000 -0.00032 -0.00032 0.09951 D25 -2.90571 0.00005 0.00000 -0.00016 -0.00016 -2.90587 D26 -1.03554 0.00008 0.00000 -0.00006 -0.00006 -1.03560 D27 0.37656 0.00003 0.00000 -0.00070 -0.00070 0.37586 D28 0.10936 0.00003 0.00000 -0.00018 -0.00018 0.10917 D29 1.97953 0.00006 0.00000 -0.00008 -0.00008 1.97944 D30 -2.89156 0.00001 0.00000 -0.00072 -0.00072 -2.89228 D31 0.02333 0.00001 0.00000 0.00001 0.00001 0.02334 D32 -3.12592 0.00001 0.00000 -0.00001 -0.00001 -3.12593 D33 -3.12948 0.00000 0.00000 0.00005 0.00005 -3.12943 D34 0.00445 0.00000 0.00000 0.00003 0.00003 0.00449 D35 0.69794 0.00000 0.00000 -0.00051 -0.00051 0.69743 D36 2.87572 0.00000 0.00000 -0.00048 -0.00048 2.87524 D37 -1.78228 0.00000 0.00000 0.00061 0.00061 -1.78167 D38 -2.34527 0.00001 0.00000 0.00065 0.00065 -2.34462 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001057 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy= 3.035210D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3541 -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) 1.4605 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4602 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3744 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -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) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,16) 2.1022 -DE/DX = -0.0001 ! ! R17 R(11,19) 1.0846 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4519 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4259 -DE/DX = 0.0 ! ! R20 R(16,19) 2.1595 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8145 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5209 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6638 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5988 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.36 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0412 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5761 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4502 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5824 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0817 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0321 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 120.5023 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 121.6815 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9664 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3492 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2212 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8918 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8856 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.787 -DE/DX = 0.0 ! ! A20 A(3,10,18) 121.3366 -DE/DX = 0.0 ! ! A21 A(7,10,18) 112.4706 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2053 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6584 -DE/DX = -0.0001 ! ! A24 A(4,11,19) 123.9938 -DE/DX = 0.0 ! ! A25 A(14,11,16) 100.1541 -DE/DX = 0.0001 ! ! A26 A(14,11,19) 113.3676 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4566 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.3679 -DE/DX = -0.0001 ! ! A29 A(15,16,19) 113.8279 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -0.8436 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2411 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4669 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4484 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0797 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4988 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7808 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2024 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1939 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1265 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8873 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9547 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.142 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0635 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.7057 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2158 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3145 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) 2.7234 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -27.0407 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 175.3682 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9357 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6804 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.8963 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.7199 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4851 -DE/DX = 0.0001 ! ! D26 D(3,4,11,16) -59.3322 -DE/DX = 0.0001 ! ! D27 D(3,4,11,19) 21.5752 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2657 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 113.4186 -DE/DX = 0.0001 ! ! D30 D(5,4,11,19) -165.674 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3369 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1019 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3061 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2551 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 39.9891 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 164.7666 -DE/DX = 0.0 ! ! D37 D(17,15,16,11) -102.1174 -DE/DX = 0.0 ! ! D38 D(17,15,16,19) -134.374 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.028954 0.389078 0.008555 2 6 0 2.098318 0.126850 -0.779581 3 6 0 3.049992 1.170848 -1.150457 4 6 0 2.811536 2.516576 -0.636230 5 6 0 1.657132 2.725746 0.232137 6 6 0 0.800208 1.721117 0.529883 7 1 0 4.770882 1.585972 -2.392549 8 1 0 0.314713 -0.389275 0.277579 9 1 0 2.285632 -0.874364 -1.166511 10 6 0 4.200478 0.854261 -1.832444 11 6 0 3.719681 3.520250 -0.838303 12 1 0 1.508851 3.732564 0.623594 13 1 0 -0.069118 1.876659 1.165040 14 1 0 3.675725 4.456573 -0.295288 15 16 0 5.626404 1.194083 -0.027001 16 8 0 5.357052 2.613377 0.118629 17 8 0 5.373464 0.108332 0.862046 18 1 0 4.407141 -0.160830 -2.147371 19 1 0 4.463084 3.515434 -1.627975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354053 0.000000 3 C 2.457451 1.460536 0.000000 4 C 2.849490 2.498003 1.460231 0.000000 5 C 2.429942 2.823558 2.503863 1.459610 0.000000 6 C 1.448598 2.437514 2.861445 2.457238 1.353607 7 H 4.604332 3.445765 2.162541 2.791006 4.228888 8 H 1.090113 2.136637 3.457603 3.938673 3.392272 9 H 2.134549 1.089601 2.183437 3.472210 3.913057 10 C 3.696516 2.461041 1.374391 2.474546 3.772739 11 C 4.214429 3.761306 2.462846 1.368547 2.455847 12 H 3.433289 3.913763 3.476314 2.182377 1.090371 13 H 2.180853 3.397229 3.948233 3.457201 2.138036 14 H 4.862328 4.633493 3.452368 2.150966 2.710841 15 S 4.667531 3.762014 2.810799 3.169169 4.262425 16 O 4.867448 4.196301 3.002331 2.656847 3.703366 17 O 4.436443 3.663586 3.252327 3.822034 4.588983 18 H 4.045066 2.698939 2.146872 3.463814 4.642944 19 H 4.923980 4.218339 2.778837 2.169997 3.457888 6 7 8 9 10 6 C 0.000000 7 H 4.932051 0.000000 8 H 2.180164 5.557753 0.000000 9 H 3.438132 3.705791 2.491029 0.000000 10 C 4.230114 1.083734 4.593228 2.664253 0.000000 11 C 3.692172 2.694835 5.303148 4.634311 2.885650 12 H 2.134684 4.934148 4.305258 5.003164 4.643448 13 H 1.087817 6.013862 2.463609 4.306867 5.315982 14 H 4.053669 3.719976 5.925101 5.577659 3.951566 15 S 4.886722 2.545842 5.551022 4.091175 2.325590 16 O 4.661554 2.775819 5.870806 4.821778 2.870338 17 O 4.860666 3.624764 5.116656 3.823015 3.031927 18 H 4.870255 1.801038 4.762409 2.443772 1.082727 19 H 4.614389 2.098126 6.007234 4.921846 2.681904 11 12 13 14 15 11 C 0.000000 12 H 2.658945 0.000000 13 H 4.590182 2.495503 0.000000 14 H 1.083282 2.462494 4.776229 0.000000 15 S 3.115262 4.880718 5.858826 3.810639 0.000000 16 O 2.102171 4.039334 5.575039 2.528945 1.451948 17 O 4.155402 5.303504 5.730662 4.809256 1.425916 18 H 3.966940 5.588994 5.929614 5.028479 2.796133 19 H 1.084552 3.720780 5.570222 1.811556 3.050427 16 17 18 19 16 O 0.000000 17 O 2.613080 0.000000 18 H 3.705848 3.172195 0.000000 19 H 2.159517 4.317098 3.713195 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 2.515631 -1.171045 -0.231403 2 6 0 1.427714 -1.402133 0.540928 3 6 0 0.489694 -0.335370 0.880485 4 6 0 0.762781 0.998354 0.352396 5 6 0 1.936116 1.173685 -0.497902 6 6 0 2.778876 0.149077 -0.766580 7 1 0 -1.244646 0.129272 2.085787 8 1 0 3.219558 -1.966355 -0.476994 9 1 0 1.214561 -2.394170 0.937993 10 6 0 -0.678478 -0.620754 1.545978 11 6 0 -0.129511 2.021637 0.524519 12 1 0 2.110436 2.171994 -0.900268 13 1 0 3.662089 0.279398 -1.388107 14 1 0 -0.058147 2.949326 -0.030280 15 16 0 -2.065564 -0.279330 -0.289176 16 8 0 -1.766700 1.132486 -0.449206 17 8 0 -1.817686 -1.381906 -1.158728 18 1 0 -0.909967 -1.627302 1.870900 19 1 0 -0.886702 2.041783 1.300735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6577662 0.8107469 0.6888379 ********************************************************************** 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 -- -1.16683 -1.09744 -1.08148 -1.01589 -0.98975 Alpha occ. eigenvalues -- -0.90292 -0.84634 -0.77305 -0.74642 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59126 -0.56412 -0.54224 Alpha occ. eigenvalues -- -0.53457 -0.52714 -0.51714 -0.51029 -0.49623 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43962 -0.43350 -0.42442 Alpha occ. eigenvalues -- -0.39985 -0.37824 -0.34187 -0.31059 Alpha virt. eigenvalues -- -0.03547 -0.00815 0.02267 0.03182 0.04514 Alpha virt. eigenvalues -- 0.09321 0.10417 0.14093 0.14311 0.15868 Alpha virt. eigenvalues -- 0.16929 0.18167 0.18728 0.19369 0.20680 Alpha virt. eigenvalues -- 0.20815 0.21280 0.21433 0.21469 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28451 0.29395 Alpha virt. eigenvalues -- 0.29999 0.30514 0.33592 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16683 -1.09744 -1.08148 -1.01589 -0.98975 1 1 C 1S 0.01747 0.28037 -0.16910 0.37492 -0.15787 2 1PX -0.00949 -0.07618 0.03863 -0.01535 0.08772 3 1PY 0.00542 0.07253 -0.03894 0.06647 0.07893 4 1PZ 0.00376 0.03011 -0.01482 -0.00701 -0.07866 5 2 C 1S 0.03683 0.30316 -0.16198 0.15005 -0.36707 6 1PX -0.01454 0.00728 -0.01907 0.15420 0.04007 7 1PY 0.01572 0.10468 -0.04544 -0.00650 -0.01965 8 1PZ 0.00064 -0.03299 0.02460 -0.09600 -0.01965 9 3 C 1S 0.09732 0.38062 -0.12621 -0.27189 -0.31008 10 1PX -0.03426 0.03694 -0.04716 0.15037 0.04025 11 1PY 0.00679 0.03573 0.01159 -0.08268 0.18560 12 1PZ -0.00918 -0.04397 0.02566 -0.06008 -0.06054 13 4 C 1S 0.06824 0.38401 -0.10910 -0.27900 0.29192 14 1PX -0.02355 0.01068 -0.04878 0.16613 0.03759 15 1PY -0.01772 -0.05946 0.03618 -0.04588 0.19157 16 1PZ 0.00482 -0.00587 0.01389 -0.08304 -0.08856 17 5 C 1S 0.02357 0.30744 -0.15112 0.14475 0.38246 18 1PX -0.01038 -0.03232 -0.00486 0.13183 -0.03100 19 1PY -0.00768 -0.09041 0.05321 -0.10973 0.01345 20 1PZ 0.00674 0.04646 -0.01375 -0.05439 0.01741 21 6 C 1S 0.01507 0.27712 -0.16377 0.36618 0.17687 22 1PX -0.00852 -0.09267 0.04620 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-0.20572 -0.15391 -0.22700 0.06317 -0.09174 24 1PZ 0.03398 -0.03770 0.02120 -0.05281 0.07408 25 7 H 1S -0.13514 0.20960 -0.07436 -0.10491 0.18006 26 8 H 1S 0.15058 0.18163 0.05577 -0.11081 0.16357 27 9 H 1S 0.11606 -0.07445 -0.25269 0.02449 -0.06667 28 10 C 1S -0.33196 0.31803 -0.16508 -0.09027 0.23982 29 1PX -0.02964 -0.09541 0.07804 0.16669 -0.10607 30 1PY 0.00326 0.02337 0.14301 -0.01675 0.00498 31 1PZ 0.01044 0.05889 -0.08022 -0.02334 0.13819 32 11 C 1S 0.36738 0.27438 -0.15000 0.12062 -0.20910 33 1PX 0.01721 -0.09136 0.02574 -0.14442 0.10421 34 1PY -0.00265 0.05762 -0.17514 0.07423 -0.11821 35 1PZ -0.00292 0.05002 0.04923 0.02338 -0.07163 36 12 H 1S -0.12569 -0.06550 -0.24986 -0.04259 0.05753 37 13 H 1S -0.12718 0.19357 0.05819 0.12448 -0.15391 38 14 H 1S 0.16783 0.13577 -0.17390 0.08555 -0.13449 39 15 S 1S -0.04029 0.03298 -0.00686 -0.41637 -0.31012 40 1PX -0.01675 0.03055 0.00519 0.01559 0.02090 41 1PY 0.00272 -0.03438 0.01494 -0.00284 -0.00064 42 1PZ -0.05381 0.07903 -0.02596 -0.08780 -0.00344 43 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00134 44 1D+1 -0.00519 0.00552 -0.00104 -0.00488 0.00107 45 1D-1 0.00823 0.00405 0.00034 0.01275 -0.00117 46 1D+2 -0.00409 0.01052 0.00028 -0.00765 -0.00642 47 1D-2 0.00227 -0.00063 0.00224 0.00006 -0.00124 48 16 O 1S 0.05735 -0.05201 -0.03166 0.41802 0.29722 49 1PX 0.03531 0.04914 -0.00434 0.07449 0.01837 50 1PY 0.03724 0.03401 -0.03255 0.25310 0.15712 51 1PZ 0.00902 0.05789 -0.01114 -0.02187 -0.04167 52 17 O 1S 0.06578 -0.01846 -0.00137 0.40032 0.31359 53 1PX -0.00669 0.00849 0.00028 0.03151 0.03575 54 1PY 0.00565 -0.00716 0.00762 -0.14188 -0.15209 55 1PZ -0.01139 0.02219 -0.01045 -0.13647 -0.11187 56 18 H 1S -0.14839 0.15598 -0.17927 -0.06041 0.15031 57 19 H 1S 0.15471 0.19281 -0.06939 0.12467 -0.16431 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61061 -0.59126 -0.56412 -0.54224 1 1 C 1S 0.03721 -0.02563 0.18476 -0.01427 -0.02114 2 1PX 0.25909 -0.12198 0.10285 -0.04047 0.13827 3 1PY -0.22775 -0.24829 -0.12722 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-0.00514 43 1D 0 -0.00267 -0.00281 0.00171 -0.01157 0.01558 44 1D+1 -0.00337 0.00291 -0.00067 -0.01491 0.01179 45 1D-1 -0.01246 0.01549 0.00859 0.01641 0.06066 46 1D+2 -0.00075 0.00394 0.00908 0.03261 -0.01041 47 1D-2 0.00189 0.00698 -0.00376 0.00073 -0.02734 48 16 O 1S -0.01548 -0.02774 0.00331 0.09512 0.27011 49 1PX -0.02266 0.07666 0.04001 0.45803 -0.05681 50 1PY -0.06272 -0.00539 0.04551 0.12548 0.48167 51 1PZ -0.09600 0.13700 0.01602 0.15920 -0.00998 52 17 O 1S -0.00676 0.05627 -0.05063 -0.08553 -0.25809 53 1PX 0.00319 0.04399 0.01647 0.29431 -0.30337 54 1PY 0.02287 -0.05173 0.05082 -0.00577 0.20722 55 1PZ -0.04025 0.00121 0.03787 0.26852 0.35872 56 18 H 1S -0.07795 -0.21217 -0.17335 0.02490 0.06885 57 19 H 1S -0.19352 0.16457 0.10395 -0.08817 0.09184 16 17 18 19 20 O O O O O Eigenvalues -- -0.53457 -0.52714 -0.51714 -0.51029 -0.49623 1 1 C 1S -0.02190 0.03189 0.05411 -0.04935 0.00708 2 1PX 0.17895 -0.23974 -0.09764 -0.13008 0.09942 3 1PY -0.04145 0.11251 0.13254 0.02552 0.33991 4 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-0.01258 0.00826 44 1D+1 0.01740 -0.00049 0.03380 0.02094 -0.01473 45 1D-1 0.01006 0.00270 0.02943 0.00888 0.02581 46 1D+2 -0.04057 0.00249 -0.05447 -0.01571 0.00857 47 1D-2 0.00602 -0.00168 -0.00099 -0.00286 -0.00702 48 16 O 1S -0.08599 0.05083 0.05630 0.05406 0.03586 49 1PX -0.12474 0.02938 -0.23396 -0.11635 0.12714 50 1PY -0.12768 0.06847 0.09124 0.10293 0.05876 51 1PZ 0.40030 -0.05064 0.28469 0.05858 0.02330 52 17 O 1S 0.20932 -0.04066 0.06780 0.02818 -0.06075 53 1PX 0.03643 -0.02988 -0.24968 -0.14190 0.10624 54 1PY -0.37219 0.03569 -0.26978 -0.14168 0.12742 55 1PZ 0.02235 0.05642 0.17353 0.10514 0.08067 56 18 H 1S 0.00488 0.02789 0.00654 -0.28406 -0.27269 57 19 H 1S 0.12446 -0.11242 -0.01129 -0.27507 0.09280 21 22 23 24 25 O O O O O Eigenvalues -- -0.47865 -0.45413 -0.43962 -0.43350 -0.42442 1 1 C 1S -0.00164 0.03048 0.00690 0.01486 0.00817 2 1PX 0.11062 0.28683 -0.07780 0.02823 0.05024 3 1PY -0.03916 -0.07551 -0.01350 0.31430 0.07591 4 1PZ 0.32505 -0.08920 -0.24456 -0.01773 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0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.848895 Mulliken charges: 1 1 C -0.058227 2 C -0.243087 3 C 0.191683 4 C -0.142195 5 C -0.079167 6 C -0.209140 7 H 0.173315 8 H 0.142542 9 H 0.161796 10 C -0.529798 11 C -0.101075 12 H 0.143500 13 H 0.153608 14 H 0.147402 15 S 1.191597 16 O -0.645498 17 O -0.621965 18 H 0.173602 19 H 0.151105 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084315 2 C -0.081291 3 C 0.191683 4 C -0.142195 5 C 0.064333 6 C -0.055531 10 C -0.182881 11 C 0.197433 15 S 1.191597 16 O -0.645498 17 O -0.621965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4345 Y= 1.3999 Z= 2.4979 Tot= 2.8962 N-N= 3.410656253781D+02 E-N=-6.107117118476D+02 KE=-3.438843360984D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166826 -0.910235 2 O -1.097438 -1.073538 3 O -1.081483 -0.901255 4 O -1.015890 -1.014769 5 O -0.989754 -1.004406 6 O -0.902924 -0.910524 7 O -0.846342 -0.860964 8 O -0.773046 -0.778213 9 O -0.746423 -0.663254 10 O -0.713354 -0.678537 11 O -0.633007 -0.623531 12 O -0.610606 -0.581174 13 O -0.591257 -0.608787 14 O -0.564117 -0.457108 15 O -0.542241 -0.411925 16 O -0.534574 -0.438543 17 O -0.527143 -0.524066 18 O -0.517140 -0.439626 19 O -0.510293 -0.510602 20 O -0.496227 -0.483940 21 O -0.478654 -0.444109 22 O -0.454132 -0.442655 23 O -0.439618 -0.332825 24 O -0.433499 -0.429754 25 O -0.424416 -0.287564 26 O -0.399852 -0.381467 27 O -0.378239 -0.372063 28 O -0.341873 -0.293188 29 O -0.310594 -0.335594 30 V -0.035475 -0.293151 31 V -0.008147 -0.172541 32 V 0.022669 -0.138830 33 V 0.031820 -0.272307 34 V 0.045140 -0.197186 35 V 0.093210 -0.224157 36 V 0.104166 -0.046836 37 V 0.140935 -0.216682 38 V 0.143114 -0.210897 39 V 0.158681 -0.229709 40 V 0.169291 -0.198192 41 V 0.181669 -0.213930 42 V 0.187284 -0.207648 43 V 0.193690 -0.211937 44 V 0.206805 -0.223409 45 V 0.208150 -0.236820 46 V 0.212802 -0.253500 47 V 0.214335 -0.248292 48 V 0.214689 -0.242145 49 V 0.223187 -0.221070 50 V 0.224980 -0.220817 51 V 0.226762 -0.233545 52 V 0.233132 -0.242256 53 V 0.284505 -0.064592 54 V 0.293946 -0.120913 55 V 0.299990 -0.096050 56 V 0.305136 -0.103162 57 V 0.335917 -0.038816 Total kinetic energy from orbitals=-3.438843360984D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RPM6|ZDO|C8H8O2S1|MPG15|20-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||exo_ts_calc||0,1|C,1.0289541191,0.3890778 571,0.0085545192|C,2.098318074,0.1268502209,-0.7795809491|C,3.04999203 25,1.1708482976,-1.1504567508|C,2.8115359746,2.5165761693,-0.636229976 8|C,1.6571319037,2.7257464115,0.2321366335|C,0.8002079412,1.7211166209 ,0.5298834328|H,4.7708818218,1.5859722256,-2.3925488952|H,0.3147131951 ,-0.3892749677,0.2775787314|H,2.2856318172,-0.8743635494,-1.1665106085 |C,4.2004778,0.8542610889,-1.83244414|C,3.7196808073,3.5202496557,-0.8 383026733|H,1.5088507412,3.7325642041,0.6235936266|H,-0.0691184384,1.8 766589652,1.1650397928|H,3.6757250236,4.4565734241,-0.2952875356|S,5.6 264039234,1.1940827257,-0.0270009502|O,5.3570520204,2.6133768692,0.118 6289965|O,5.373463845,0.1083322884,0.8620461703|H,4.407141175,-0.16083 00709,-2.1473710963|H,4.4630838033,3.5154336638,-1.6279753272||Version =EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=8.022e-009|RMSF=1.380e- 005|Dipole=-0.1781623,0.5405186,-0.9871237|PG=C01 [X(C8H8O2S1)]||@ The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972. Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 13:53:35 2018. 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\mpg15\Desktop\Transition States\Excercise 3\exo_ts_calc.chk" ----------- exo_ts_calc ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.0289541191,0.3890778571,0.0085545192 C,0,2.098318074,0.1268502209,-0.7795809491 C,0,3.0499920325,1.1708482976,-1.1504567508 C,0,2.8115359746,2.5165761693,-0.6362299768 C,0,1.6571319037,2.7257464115,0.2321366335 C,0,0.8002079412,1.7211166209,0.5298834328 H,0,4.7708818218,1.5859722256,-2.3925488952 H,0,0.3147131951,-0.3892749677,0.2775787314 H,0,2.2856318172,-0.8743635494,-1.1665106085 C,0,4.2004778,0.8542610889,-1.83244414 C,0,3.7196808073,3.5202496557,-0.8383026733 H,0,1.5088507412,3.7325642041,0.6235936266 H,0,-0.0691184384,1.8766589652,1.1650397928 H,0,3.6757250236,4.4565734241,-0.2952875356 S,0,5.6264039234,1.1940827257,-0.0270009502 O,0,5.3570520204,2.6133768692,0.1186289965 O,0,5.373463845,0.1083322884,0.8620461703 H,0,4.407141175,-0.1608300709,-2.1473710963 H,0,4.4630838033,3.5154336638,-1.6279753272 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3541 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) 1.4605 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4602 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3744 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4596 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) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.1022 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0846 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4519 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4259 calculate D2E/DX2 analytically ! ! R20 R(16,19) 2.1595 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8145 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5209 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6638 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5988 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.36 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0412 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5761 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4502 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5824 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0817 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0321 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5023 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6815 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9664 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3492 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2212 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8918 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8856 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.787 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 121.3366 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 112.4706 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.2053 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 97.6584 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 123.9938 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 100.1541 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.3676 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.4566 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 121.3679 calculate D2E/DX2 analytically ! ! A29 A(15,16,19) 113.8279 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8436 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2411 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4669 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.4484 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0797 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4988 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7808 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2024 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1939 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.1265 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8873 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.9547 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.142 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.0635 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.7057 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2158 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 160.3145 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) 2.7234 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -27.0407 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 175.3682 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.9357 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.6804 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.8963 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.7199 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.4851 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -59.3322 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 21.5752 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 6.2657 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 113.4186 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -165.674 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3369 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.1019 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3061 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2551 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 39.9891 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 164.7666 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,11) -102.1174 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,19) -134.374 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 1.028954 0.389078 0.008555 2 6 0 2.098318 0.126850 -0.779581 3 6 0 3.049992 1.170848 -1.150457 4 6 0 2.811536 2.516576 -0.636230 5 6 0 1.657132 2.725746 0.232137 6 6 0 0.800208 1.721117 0.529883 7 1 0 4.770882 1.585972 -2.392549 8 1 0 0.314713 -0.389275 0.277579 9 1 0 2.285632 -0.874364 -1.166511 10 6 0 4.200478 0.854261 -1.832444 11 6 0 3.719681 3.520250 -0.838303 12 1 0 1.508851 3.732564 0.623594 13 1 0 -0.069118 1.876659 1.165040 14 1 0 3.675725 4.456573 -0.295288 15 16 0 5.626404 1.194083 -0.027001 16 8 0 5.357052 2.613377 0.118629 17 8 0 5.373464 0.108332 0.862046 18 1 0 4.407141 -0.160830 -2.147371 19 1 0 4.463084 3.515434 -1.627975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354053 0.000000 3 C 2.457451 1.460536 0.000000 4 C 2.849490 2.498003 1.460231 0.000000 5 C 2.429942 2.823558 2.503863 1.459610 0.000000 6 C 1.448598 2.437514 2.861445 2.457238 1.353607 7 H 4.604332 3.445765 2.162541 2.791006 4.228888 8 H 1.090113 2.136637 3.457603 3.938673 3.392272 9 H 2.134549 1.089601 2.183437 3.472210 3.913057 10 C 3.696516 2.461041 1.374391 2.474546 3.772739 11 C 4.214429 3.761306 2.462846 1.368547 2.455847 12 H 3.433289 3.913763 3.476314 2.182377 1.090371 13 H 2.180853 3.397229 3.948233 3.457201 2.138036 14 H 4.862328 4.633493 3.452368 2.150966 2.710841 15 S 4.667531 3.762014 2.810799 3.169169 4.262425 16 O 4.867448 4.196301 3.002331 2.656847 3.703366 17 O 4.436443 3.663586 3.252327 3.822034 4.588983 18 H 4.045066 2.698939 2.146872 3.463814 4.642944 19 H 4.923980 4.218339 2.778837 2.169997 3.457888 6 7 8 9 10 6 C 0.000000 7 H 4.932051 0.000000 8 H 2.180164 5.557753 0.000000 9 H 3.438132 3.705791 2.491029 0.000000 10 C 4.230114 1.083734 4.593228 2.664253 0.000000 11 C 3.692172 2.694835 5.303148 4.634311 2.885650 12 H 2.134684 4.934148 4.305258 5.003164 4.643448 13 H 1.087817 6.013862 2.463609 4.306867 5.315982 14 H 4.053669 3.719976 5.925101 5.577659 3.951566 15 S 4.886722 2.545842 5.551022 4.091175 2.325590 16 O 4.661554 2.775819 5.870806 4.821778 2.870338 17 O 4.860666 3.624764 5.116656 3.823015 3.031927 18 H 4.870255 1.801038 4.762409 2.443772 1.082727 19 H 4.614389 2.098126 6.007234 4.921846 2.681904 11 12 13 14 15 11 C 0.000000 12 H 2.658945 0.000000 13 H 4.590182 2.495503 0.000000 14 H 1.083282 2.462494 4.776229 0.000000 15 S 3.115262 4.880718 5.858826 3.810639 0.000000 16 O 2.102171 4.039334 5.575039 2.528945 1.451948 17 O 4.155402 5.303504 5.730662 4.809256 1.425916 18 H 3.966940 5.588994 5.929614 5.028479 2.796133 19 H 1.084552 3.720780 5.570222 1.811556 3.050427 16 17 18 19 16 O 0.000000 17 O 2.613080 0.000000 18 H 3.705848 3.172195 0.000000 19 H 2.159517 4.317098 3.713195 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 2.515631 -1.171045 -0.231403 2 6 0 1.427714 -1.402133 0.540928 3 6 0 0.489694 -0.335370 0.880485 4 6 0 0.762781 0.998354 0.352396 5 6 0 1.936116 1.173685 -0.497902 6 6 0 2.778876 0.149077 -0.766580 7 1 0 -1.244646 0.129272 2.085787 8 1 0 3.219558 -1.966355 -0.476994 9 1 0 1.214561 -2.394170 0.937993 10 6 0 -0.678478 -0.620754 1.545978 11 6 0 -0.129511 2.021637 0.524519 12 1 0 2.110436 2.171994 -0.900268 13 1 0 3.662089 0.279398 -1.388107 14 1 0 -0.058147 2.949326 -0.030280 15 16 0 -2.065564 -0.279330 -0.289176 16 8 0 -1.766700 1.132486 -0.449206 17 8 0 -1.817686 -1.381906 -1.158728 18 1 0 -0.909967 -1.627302 1.870900 19 1 0 -0.886702 2.041783 1.300735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6577662 0.8107469 0.6888379 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.753853271107 -2.212954496821 -0.437287522617 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 2.697988071968 -2.649648145030 1.022206202382 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 0.925387349899 -0.633757326139 1.663874715840 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 1.441447622538 1.886615540648 0.665931304425 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 3.658729326753 2.217942417545 -0.940898059666 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 5.251315081973 0.281715070475 -1.448626368018 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 -2.352040751845 0.244287968796 3.941566682197 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 6.084083276471 -3.715873039563 -0.901387801747 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 2.295187915585 -4.524324860483 1.772549207456 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 -1.282137823248 -1.173055643451 2.921475282619 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 -0.244740151583 3.820341157038 0.991197292852 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 3.988146272693 4.104474057176 -1.701259973866 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 6.920346212265 0.527986007011 -2.623142779494 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 -0.109881876846 5.573417518877 -0.057220673902 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.903350936899 -0.527858144767 -0.546463451597 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -3.338580063435 2.140087942529 -0.848876428061 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.434928919329 -2.611423632946 -2.189679375857 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.719587481651 -3.075154833107 3.535487920787 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.675623210622 3.858411575305 2.458031988560 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 341.0656253781 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\mpg15\Desktop\Transition States\Excercise 3\exo_ts_calc.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) = -0.540827882651E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.73D-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=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.90D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.63D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.33D-07 Max=5.58D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.44D-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 106.50 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 -- -1.16683 -1.09744 -1.08148 -1.01589 -0.98975 Alpha occ. eigenvalues -- -0.90292 -0.84634 -0.77305 -0.74642 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59126 -0.56412 -0.54224 Alpha occ. eigenvalues -- -0.53457 -0.52714 -0.51714 -0.51029 -0.49623 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43962 -0.43350 -0.42442 Alpha occ. eigenvalues -- -0.39985 -0.37824 -0.34187 -0.31059 Alpha virt. eigenvalues -- -0.03547 -0.00815 0.02267 0.03182 0.04514 Alpha virt. eigenvalues -- 0.09321 0.10417 0.14093 0.14311 0.15868 Alpha virt. eigenvalues -- 0.16929 0.18167 0.18728 0.19369 0.20680 Alpha virt. eigenvalues -- 0.20815 0.21280 0.21433 0.21469 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28451 0.29395 Alpha virt. eigenvalues -- 0.29999 0.30514 0.33592 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16683 -1.09744 -1.08148 -1.01589 -0.98975 1 1 C 1S 0.01747 0.28037 -0.16910 0.37492 -0.15787 2 1PX -0.00949 -0.07618 0.03863 -0.01535 0.08772 3 1PY 0.00542 0.07253 -0.03894 0.06647 0.07893 4 1PZ 0.00376 0.03011 -0.01482 -0.00701 -0.07866 5 2 C 1S 0.03683 0.30316 -0.16198 0.15005 -0.36707 6 1PX -0.01454 0.00728 -0.01907 0.15420 0.04007 7 1PY 0.01572 0.10468 -0.04544 -0.00650 -0.01965 8 1PZ 0.00064 -0.03299 0.02460 -0.09600 -0.01965 9 3 C 1S 0.09732 0.38062 -0.12621 -0.27189 -0.31008 10 1PX -0.03426 0.03694 -0.04716 0.15037 0.04025 11 1PY 0.00679 0.03573 0.01159 -0.08268 0.18560 12 1PZ -0.00918 -0.04397 0.02566 -0.06008 -0.06054 13 4 C 1S 0.06824 0.38401 -0.10910 -0.27900 0.29192 14 1PX -0.02355 0.01068 -0.04878 0.16613 0.03759 15 1PY -0.01772 -0.05946 0.03618 -0.04588 0.19157 16 1PZ 0.00482 -0.00587 0.01389 -0.08304 -0.08856 17 5 C 1S 0.02357 0.30744 -0.15112 0.14475 0.38246 18 1PX -0.01038 -0.03232 -0.00486 0.13183 -0.03100 19 1PY -0.00768 -0.09041 0.05321 -0.10973 0.01345 20 1PZ 0.00674 0.04646 -0.01375 -0.05439 0.01741 21 6 C 1S 0.01507 0.27712 -0.16377 0.36618 0.17687 22 1PX -0.00852 -0.09267 0.04620 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-0.20572 -0.15391 -0.22700 0.06317 -0.09174 24 1PZ 0.03398 -0.03770 0.02120 -0.05281 0.07408 25 7 H 1S -0.13514 0.20960 -0.07436 -0.10491 0.18006 26 8 H 1S 0.15058 0.18163 0.05577 -0.11081 0.16357 27 9 H 1S 0.11606 -0.07445 -0.25269 0.02449 -0.06667 28 10 C 1S -0.33196 0.31803 -0.16508 -0.09027 0.23982 29 1PX -0.02964 -0.09541 0.07804 0.16669 -0.10607 30 1PY 0.00326 0.02337 0.14301 -0.01675 0.00498 31 1PZ 0.01044 0.05889 -0.08022 -0.02334 0.13819 32 11 C 1S 0.36738 0.27438 -0.15000 0.12062 -0.20910 33 1PX 0.01721 -0.09136 0.02574 -0.14442 0.10421 34 1PY -0.00265 0.05762 -0.17514 0.07423 -0.11821 35 1PZ -0.00292 0.05002 0.04923 0.02338 -0.07163 36 12 H 1S -0.12569 -0.06550 -0.24986 -0.04259 0.05753 37 13 H 1S -0.12718 0.19357 0.05819 0.12448 -0.15391 38 14 H 1S 0.16783 0.13577 -0.17390 0.08555 -0.13449 39 15 S 1S -0.04029 0.03298 -0.00686 -0.41637 -0.31012 40 1PX -0.01675 0.03055 0.00519 0.01559 0.02090 41 1PY 0.00272 -0.03438 0.01494 -0.00284 -0.00064 42 1PZ -0.05381 0.07903 -0.02596 -0.08780 -0.00344 43 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00134 44 1D+1 -0.00519 0.00552 -0.00104 -0.00488 0.00107 45 1D-1 0.00823 0.00405 0.00034 0.01275 -0.00117 46 1D+2 -0.00409 0.01052 0.00028 -0.00765 -0.00642 47 1D-2 0.00227 -0.00063 0.00224 0.00006 -0.00124 48 16 O 1S 0.05735 -0.05201 -0.03166 0.41802 0.29722 49 1PX 0.03531 0.04914 -0.00434 0.07449 0.01837 50 1PY 0.03724 0.03401 -0.03255 0.25310 0.15712 51 1PZ 0.00902 0.05789 -0.01114 -0.02187 -0.04167 52 17 O 1S 0.06578 -0.01846 -0.00137 0.40032 0.31359 53 1PX -0.00669 0.00849 0.00028 0.03151 0.03575 54 1PY 0.00565 -0.00716 0.00762 -0.14188 -0.15209 55 1PZ -0.01139 0.02219 -0.01045 -0.13647 -0.11187 56 18 H 1S -0.14839 0.15598 -0.17927 -0.06041 0.15031 57 19 H 1S 0.15471 0.19281 -0.06939 0.12467 -0.16431 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61061 -0.59126 -0.56412 -0.54224 1 1 C 1S 0.03721 -0.02563 0.18476 -0.01427 -0.02114 2 1PX 0.25909 -0.12198 0.10285 -0.04047 0.13827 3 1PY -0.22775 -0.24829 -0.12722 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-0.00514 43 1D 0 -0.00267 -0.00281 0.00171 -0.01157 0.01558 44 1D+1 -0.00337 0.00291 -0.00067 -0.01491 0.01179 45 1D-1 -0.01246 0.01549 0.00859 0.01641 0.06066 46 1D+2 -0.00075 0.00394 0.00908 0.03261 -0.01041 47 1D-2 0.00189 0.00698 -0.00376 0.00073 -0.02734 48 16 O 1S -0.01548 -0.02774 0.00331 0.09512 0.27011 49 1PX -0.02266 0.07666 0.04001 0.45803 -0.05681 50 1PY -0.06272 -0.00539 0.04551 0.12548 0.48167 51 1PZ -0.09600 0.13700 0.01602 0.15920 -0.00998 52 17 O 1S -0.00676 0.05627 -0.05063 -0.08553 -0.25809 53 1PX 0.00319 0.04399 0.01647 0.29431 -0.30337 54 1PY 0.02287 -0.05173 0.05082 -0.00577 0.20722 55 1PZ -0.04025 0.00121 0.03787 0.26852 0.35872 56 18 H 1S -0.07795 -0.21217 -0.17335 0.02490 0.06885 57 19 H 1S -0.19352 0.16457 0.10395 -0.08817 0.09184 16 17 18 19 20 O O O O O Eigenvalues -- -0.53457 -0.52714 -0.51714 -0.51029 -0.49623 1 1 C 1S -0.02190 0.03189 0.05411 -0.04935 0.00708 2 1PX 0.17895 -0.23974 -0.09764 -0.13008 0.09942 3 1PY -0.04145 0.11251 0.13254 0.02552 0.33991 4 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-0.01258 0.00826 44 1D+1 0.01740 -0.00049 0.03380 0.02094 -0.01473 45 1D-1 0.01006 0.00270 0.02943 0.00888 0.02581 46 1D+2 -0.04057 0.00249 -0.05447 -0.01571 0.00857 47 1D-2 0.00602 -0.00168 -0.00099 -0.00286 -0.00702 48 16 O 1S -0.08599 0.05083 0.05630 0.05406 0.03586 49 1PX -0.12474 0.02938 -0.23396 -0.11635 0.12714 50 1PY -0.12768 0.06847 0.09124 0.10293 0.05876 51 1PZ 0.40030 -0.05064 0.28469 0.05858 0.02330 52 17 O 1S 0.20932 -0.04066 0.06780 0.02818 -0.06075 53 1PX 0.03643 -0.02988 -0.24968 -0.14190 0.10624 54 1PY -0.37219 0.03569 -0.26978 -0.14168 0.12742 55 1PZ 0.02235 0.05642 0.17353 0.10514 0.08067 56 18 H 1S 0.00488 0.02789 0.00654 -0.28406 -0.27269 57 19 H 1S 0.12446 -0.11242 -0.01129 -0.27507 0.09280 21 22 23 24 25 O O O O O Eigenvalues -- -0.47865 -0.45413 -0.43962 -0.43350 -0.42442 1 1 C 1S -0.00164 0.03048 0.00690 0.01486 0.00817 2 1PX 0.11062 0.28683 -0.07780 0.02823 0.05024 3 1PY -0.03916 -0.07551 -0.01350 0.31430 0.07591 4 1PZ 0.32505 -0.08920 -0.24456 -0.01773 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0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.848895 Mulliken charges: 1 1 C -0.058227 2 C -0.243087 3 C 0.191683 4 C -0.142195 5 C -0.079167 6 C -0.209140 7 H 0.173315 8 H 0.142542 9 H 0.161796 10 C -0.529798 11 C -0.101075 12 H 0.143500 13 H 0.153608 14 H 0.147402 15 S 1.191597 16 O -0.645498 17 O -0.621965 18 H 0.173602 19 H 0.151105 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084315 2 C -0.081291 3 C 0.191683 4 C -0.142195 5 C 0.064333 6 C -0.055531 10 C -0.182881 11 C 0.197433 15 S 1.191597 16 O -0.645498 17 O -0.621965 APT charges: 1 1 C 0.092459 2 C -0.377475 3 C 0.422144 4 C -0.389841 5 C 0.002517 6 C -0.389152 7 H 0.186397 8 H 0.172861 9 H 0.181029 10 C -0.820555 11 C 0.036265 12 H 0.161250 13 H 0.194653 14 H 0.187591 15 S 1.084130 16 O -0.518967 17 O -0.585001 18 H 0.226134 19 H 0.133551 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265320 2 C -0.196446 3 C 0.422144 4 C -0.389841 5 C 0.163767 6 C -0.194499 10 C -0.408023 11 C 0.357407 15 S 1.084130 16 O -0.518967 17 O -0.585001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4345 Y= 1.3999 Z= 2.4979 Tot= 2.8962 N-N= 3.410656253781D+02 E-N=-6.107117118359D+02 KE=-3.438843360828D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166826 -0.910235 2 O -1.097438 -1.073538 3 O -1.081483 -0.901255 4 O -1.015890 -1.014769 5 O -0.989754 -1.004406 6 O -0.902924 -0.910524 7 O -0.846342 -0.860964 8 O -0.773046 -0.778213 9 O -0.746423 -0.663254 10 O -0.713354 -0.678537 11 O -0.633007 -0.623531 12 O -0.610606 -0.581174 13 O -0.591257 -0.608787 14 O -0.564117 -0.457108 15 O -0.542241 -0.411925 16 O -0.534574 -0.438543 17 O -0.527143 -0.524066 18 O -0.517140 -0.439626 19 O -0.510293 -0.510602 20 O -0.496227 -0.483940 21 O -0.478654 -0.444109 22 O -0.454132 -0.442655 23 O -0.439618 -0.332825 24 O -0.433499 -0.429754 25 O -0.424416 -0.287564 26 O -0.399852 -0.381467 27 O -0.378239 -0.372063 28 O -0.341873 -0.293188 29 O -0.310594 -0.335594 30 V -0.035475 -0.293151 31 V -0.008147 -0.172541 32 V 0.022669 -0.138830 33 V 0.031820 -0.272307 34 V 0.045140 -0.197186 35 V 0.093210 -0.224157 36 V 0.104166 -0.046836 37 V 0.140935 -0.216682 38 V 0.143114 -0.210897 39 V 0.158681 -0.229709 40 V 0.169291 -0.198192 41 V 0.181669 -0.213930 42 V 0.187284 -0.207648 43 V 0.193690 -0.211937 44 V 0.206805 -0.223409 45 V 0.208150 -0.236820 46 V 0.212802 -0.253500 47 V 0.214335 -0.248292 48 V 0.214689 -0.242145 49 V 0.223187 -0.221070 50 V 0.224980 -0.220817 51 V 0.226762 -0.233545 52 V 0.233132 -0.242256 53 V 0.284505 -0.064592 54 V 0.293946 -0.120913 55 V 0.299990 -0.096050 56 V 0.305136 -0.103162 57 V 0.335917 -0.038816 Total kinetic energy from orbitals=-3.438843360828D+01 Exact polarizability: 132.334 -0.488 127.156 -18.864 -2.742 60.002 Approx polarizability: 99.542 -5.234 124.285 -18.993 1.577 50.921 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 --- -334.9402 -0.5796 -0.2567 -0.0084 2.0785 2.2737 Low frequencies --- 3.1751 63.5582 84.2083 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2899414 16.0480003 44.7117819 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 -- -334.9402 63.5582 84.2083 Red. masses -- 7.0704 7.4407 5.2870 Frc consts -- 0.4673 0.0177 0.0221 IR Inten -- 32.7947 1.6189 0.0350 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 0.08 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 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 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 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 15 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 16 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 17 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 18 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 19 1 -0.05 0.00 -0.15 -0.04 -0.05 -0.12 0.09 -0.04 0.05 4 5 6 A A A Frequencies -- 115.2919 176.9363 224.0864 Red. masses -- 6.5640 8.9181 4.8692 Frc consts -- 0.0514 0.1645 0.1441 IR Inten -- 2.6584 1.3539 19.3554 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 0.03 -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 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 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 -0.06 0.00 0.23 0.01 0.03 -0.22 -0.27 -0.22 -0.34 15 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 16 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 17 8 -0.21 -0.10 0.04 -0.30 0.05 -0.38 -0.01 0.11 -0.06 18 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 19 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 7 8 9 A A A Frequencies -- 242.8138 295.2673 304.8997 Red. masses -- 3.9094 14.1671 9.0823 Frc consts -- 0.1358 0.7277 0.4975 IR Inten -- 0.1947 60.6025 70.6165 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 -0.07 -0.08 -0.11 0.10 0.00 0.15 -0.05 -0.33 0.09 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 -0.04 -0.09 -0.18 0.20 0.09 0.21 0.22 0.11 0.02 15 16 -0.12 0.01 -0.01 -0.21 -0.09 0.32 0.31 0.01 0.18 16 8 -0.08 0.01 -0.03 0.27 -0.22 -0.48 -0.34 0.09 -0.25 17 8 0.06 0.01 0.03 0.15 0.34 -0.22 -0.12 0.06 -0.02 18 1 -0.05 -0.07 -0.24 -0.01 0.00 0.06 -0.02 -0.27 -0.36 19 1 -0.07 -0.01 -0.14 -0.09 -0.07 -0.09 -0.18 0.11 -0.26 10 11 12 A A A Frequencies -- 348.8795 420.3614 434.8033 Red. masses -- 2.7538 2.6379 2.5780 Frc consts -- 0.1975 0.2746 0.2872 IR Inten -- 15.4066 2.7195 9.3279 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 2 6 0.03 -0.03 0.01 -0.03 0.06 0.06 -0.10 -0.02 -0.13 3 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 4 6 0.05 -0.01 -0.03 0.00 0.13 -0.09 0.09 0.11 0.12 5 6 0.05 0.01 -0.01 0.03 -0.01 -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 0.12 0.43 -0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 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 -0.29 -0.05 0.35 -0.32 0.10 0.21 -0.21 -0.04 -0.08 15 16 0.03 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 16 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 17 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 19 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 13 14 15 A A A Frequencies -- 448.1455 490.1660 558.0465 Red. masses -- 2.8221 4.8935 6.7866 Frc consts -- 0.3339 0.6927 1.2452 IR Inten -- 6.1215 0.6735 1.6907 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 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 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 -0.35 -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 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 15 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 16 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 17 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 18 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 19 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 16 17 18 A A A Frequencies -- 703.2285 711.1448 747.9268 Red. masses -- 1.1970 2.2475 1.1281 Frc consts -- 0.3488 0.6697 0.3718 IR Inten -- 23.7345 0.1982 5.8656 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 0.04 0.02 0.06 -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 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 0.35 -0.04 0.49 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 0.36 0.21 0.41 0.18 0.17 0.29 0.15 0.09 0.18 15 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.02 0.00 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 17 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 18 1 0.06 0.02 0.11 0.10 0.02 0.10 -0.35 -0.08 -0.59 19 1 -0.46 -0.23 -0.45 -0.09 -0.11 -0.09 -0.12 -0.07 -0.12 19 20 21 A A A Frequencies -- 812.6018 821.9395 853.9863 Red. masses -- 1.2639 5.8142 2.9218 Frc consts -- 0.4917 2.3143 1.2554 IR Inten -- 41.3412 3.1834 33.2522 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 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 8 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.09 9 1 -0.13 -0.05 -0.20 0.01 -0.23 0.00 -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 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.13 0.02 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 16 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 17 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 18 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 19 1 0.16 0.05 0.15 -0.13 0.29 0.03 0.12 0.15 0.03 22 23 24 A A A Frequencies -- 893.9068 898.1861 948.7536 Red. masses -- 2.9751 1.9304 1.5128 Frc consts -- 1.4007 0.9176 0.8023 IR Inten -- 61.7880 41.1310 4.0041 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 -0.09 -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 0.03 0.05 -0.11 0.06 0.03 0.06 -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 0.19 0.02 0.25 -0.10 -0.07 0.03 0.34 0.27 -0.13 8 1 -0.02 -0.02 -0.16 0.26 0.12 0.30 0.03 0.02 0.17 9 1 -0.18 -0.19 -0.41 0.35 0.06 0.46 -0.10 0.03 -0.11 10 6 -0.08 -0.05 0.05 -0.04 0.00 0.01 0.03 -0.09 -0.02 11 6 -0.05 0.07 0.00 -0.01 0.04 -0.01 0.07 0.04 -0.09 12 1 0.31 0.11 0.19 -0.23 -0.10 -0.41 -0.17 -0.09 -0.12 13 1 0.26 0.00 0.33 -0.15 -0.08 -0.26 0.04 0.12 0.16 14 1 0.08 0.16 0.16 0.01 0.13 0.14 -0.32 0.21 0.22 15 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 16 8 0.01 0.21 -0.03 0.01 0.12 -0.02 0.00 0.01 0.00 17 8 0.02 -0.14 -0.09 0.01 -0.07 -0.05 0.00 0.00 0.00 18 1 -0.03 0.02 0.31 0.09 -0.01 0.09 -0.28 0.07 0.16 19 1 -0.01 0.10 0.04 0.10 0.00 0.10 0.22 -0.48 0.12 25 26 27 A A A Frequencies -- 959.0373 962.0576 985.2758 Red. masses -- 1.5527 1.5216 1.6856 Frc consts -- 0.8414 0.8297 0.9641 IR Inten -- 3.9189 2.9316 2.9950 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 0.37 0.34 -0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 8 1 -0.13 -0.11 0.03 -0.16 -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 0.03 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 0.19 -0.11 -0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 17 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.39 0.10 0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 19 1 -0.14 0.24 -0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 28 29 30 A A A Frequencies -- 1037.4267 1054.8662 1106.2331 Red. masses -- 1.3557 1.2912 1.7954 Frc consts -- 0.8597 0.8465 1.2945 IR Inten -- 112.2207 6.1795 5.2062 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 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 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 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 17 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 18 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 19 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 31 32 33 A A A Frequencies -- 1167.2284 1185.5494 1194.5121 Red. masses -- 1.3590 13.4631 1.0616 Frc consts -- 1.0909 11.1490 0.8925 IR Inten -- 6.2588 185.6031 2.8286 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 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 8 1 0.31 0.38 -0.31 0.06 0.08 -0.06 -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 0.16 -0.09 -0.07 0.17 0.01 0.11 0.03 -0.01 -0.01 15 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 17 8 0.00 0.02 0.01 0.10 -0.44 -0.35 0.00 0.01 0.01 18 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 19 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 34 35 36 A A A Frequencies -- 1272.7969 1307.3534 1322.7475 Red. masses -- 1.3229 1.1621 1.1883 Frc consts -- 1.2627 1.1703 1.2249 IR Inten -- 1.4697 20.4044 25.6813 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 0.09 0.11 -0.05 0.30 0.44 -0.26 0.13 0.20 -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 0.10 -0.05 -0.03 -0.18 0.08 0.12 0.47 -0.22 -0.32 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 0.14 -0.08 -0.10 19 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 0.12 -0.58 0.16 37 38 39 A A A Frequencies -- 1359.3033 1382.5850 1446.8526 Red. masses -- 1.8939 1.9378 6.5344 Frc consts -- 2.0618 2.1825 8.0594 IR Inten -- 5.7019 11.0649 22.7408 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.17 -0.18 -0.06 3 6 -0.04 0.09 0.01 0.04 -0.09 0.00 -0.11 0.36 -0.02 4 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 5 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 7 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 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 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.14 -0.11 -0.10 0.23 -0.15 -0.15 -0.23 0.12 0.10 19 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 40 41 42 A A A Frequencies -- 1574.7933 1649.7586 1661.5976 Red. masses -- 8.4037 9.6644 9.8392 Frc consts -- 12.2791 15.4976 16.0053 IR Inten -- 116.2956 76.4194 9.8111 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 0.03 -0.24 -0.08 -0.02 0.04 4 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.17 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 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 8 1 -0.08 -0.02 0.05 -0.01 0.11 -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 -0.20 -0.32 -0.07 0.20 0.08 0.01 -0.05 11 6 0.13 -0.25 -0.05 0.23 -0.28 -0.06 0.14 -0.16 -0.04 12 1 -0.20 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 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 15 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 19 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 43 44 45 A A A Frequencies -- 1735.4473 2708.0224 2717.0527 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0504 4.7359 4.7624 IR Inten -- 37.2421 39.7717 50.7916 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 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.44 0.52 0.42 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 -0.02 0.01 0.01 0.53 -0.29 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 19 1 0.01 -0.01 0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 2744.2759 2747.3634 2756.1456 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.7825 53.2073 80.3536 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 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 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 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.06 0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 19 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 49 50 51 A A A Frequencies -- 2761.7356 2765.5098 2775.8390 Red. masses -- 1.0580 1.0734 1.0533 Frc consts -- 4.7544 4.8368 4.7820 IR Inten -- 212.1098 203.8443 125.0866 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 0.03 -0.04 -0.03 0.10 -0.13 -0.09 0.29 -0.39 -0.28 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 -0.22 -0.03 0.16 0.59 0.08 -0.41 -0.10 -0.01 0.07 14 1 0.04 0.61 -0.36 0.02 0.24 -0.14 -0.01 -0.15 0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.08 -0.03 0.05 0.21 -0.07 0.17 0.70 -0.23 19 1 -0.38 0.01 0.40 -0.14 0.00 0.15 0.09 0.00 -0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.658432226.023032619.97964 X 0.99948 -0.01442 -0.02896 Y 0.01345 0.99936 -0.03325 Z 0.02942 0.03284 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) 0.07956 0.03891 0.03306 Rotational constants (GHZ): 1.65777 0.81075 0.68884 1 imaginary frequencies ignored. Zero-point vibrational energy 346561.2 (Joules/Mol) 82.83011 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.45 121.16 165.88 254.57 322.41 (Kelvin) 349.35 424.82 438.68 501.96 604.81 625.58 644.78 705.24 802.90 1011.79 1023.18 1076.10 1169.15 1182.59 1228.69 1286.13 1292.29 1365.04 1379.84 1384.18 1417.59 1492.62 1517.72 1591.62 1679.38 1705.74 1718.63 1831.27 1880.99 1903.14 1955.73 1989.23 2081.70 2265.77 2373.63 2390.67 2496.92 3896.24 3909.23 3948.40 3952.84 3965.47 3973.52 3978.95 3993.81 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142190 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095973 Sum of electronic and zero-point Energies= 0.126590 Sum of electronic and thermal Energies= 0.136782 Sum of electronic and thermal Enthalpies= 0.137726 Sum of electronic and thermal Free Energies= 0.090565 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.185 99.260 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.448 32.223 27.765 Vibration 1 0.597 1.972 4.344 Vibration 2 0.601 1.960 3.790 Vibration 3 0.608 1.937 3.178 Vibration 4 0.628 1.871 2.360 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.782 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.664 1.390 Vibration 9 0.726 1.578 1.171 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.801 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.717246D-44 -44.144332 -101.646080 Total V=0 0.371953D+17 16.570488 38.154958 Vib (Bot) 0.928856D-58 -58.032052 -133.623737 Vib (Bot) 1 0.324765D+01 0.511569 1.177932 Vib (Bot) 2 0.244401D+01 0.388103 0.893641 Vib (Bot) 3 0.177442D+01 0.249056 0.573473 Vib (Bot) 4 0.113635D+01 0.055512 0.127821 Vib (Bot) 5 0.881188D+00 -0.054931 -0.126484 Vib (Bot) 6 0.806496D+00 -0.093398 -0.215057 Vib (Bot) 7 0.645789D+00 -0.189910 -0.437283 Vib (Bot) 8 0.622005D+00 -0.206206 -0.474808 Vib (Bot) 9 0.529219D+00 -0.276365 -0.636353 Vib (Bot) 10 0.417595D+00 -0.379244 -0.873243 Vib (Bot) 11 0.399224D+00 -0.398783 -0.918232 Vib (Bot) 12 0.383235D+00 -0.416535 -0.959106 Vib (Bot) 13 0.338216D+00 -0.470806 -1.084071 Vib (Bot) 14 0.279041D+00 -0.554332 -1.276396 Vib (V=0) 0.481690D+03 2.682768 6.177301 Vib (V=0) 1 0.378591D+01 0.578171 1.331287 Vib (V=0) 2 0.299463D+01 0.476344 1.096821 Vib (V=0) 3 0.234352D+01 0.369868 0.851653 Vib (V=0) 4 0.174149D+01 0.240920 0.554739 Vib (V=0) 5 0.151316D+01 0.179885 0.414200 Vib (V=0) 6 0.144891D+01 0.161042 0.370813 Vib (V=0) 7 0.131673D+01 0.119496 0.275149 Vib (V=0) 8 0.129805D+01 0.113293 0.260866 Vib (V=0) 9 0.122806D+01 0.089220 0.205436 Vib (V=0) 10 0.115145D+01 0.061245 0.141021 Vib (V=0) 11 0.113983D+01 0.056839 0.130877 Vib (V=0) 12 0.112998D+01 0.053069 0.122196 Vib (V=0) 13 0.110365D+01 0.042830 0.098620 Vib (V=0) 14 0.107259D+01 0.030435 0.070080 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901999D+06 5.955206 13.712369 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004487 -0.000003248 -0.000000561 2 6 -0.000006286 -0.000004264 0.000003143 3 6 0.000037161 -0.000007263 -0.000007339 4 6 -0.000008621 0.000018375 -0.000006133 5 6 0.000000683 -0.000002026 0.000004340 6 6 -0.000001796 0.000004479 -0.000001764 7 1 0.000004537 -0.000007027 0.000010959 8 1 -0.000000581 0.000000135 -0.000000988 9 1 -0.000001402 0.000000925 -0.000001949 10 6 -0.000000960 0.000007901 0.000028256 11 6 0.000038917 -0.000032493 0.000023602 12 1 0.000001643 -0.000000982 0.000003184 13 1 0.000000337 0.000000153 0.000000020 14 1 -0.000000677 -0.000001302 0.000002773 15 16 -0.000033117 -0.000011373 -0.000022830 16 8 -0.000031135 0.000015492 -0.000029763 17 8 -0.000003047 0.000007242 -0.000012875 18 1 0.000008366 0.000010998 0.000013388 19 1 -0.000008512 0.000004278 -0.000005463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038917 RMS 0.000013801 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 0.000136517 RMS 0.000030248 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 --- -0.03948 0.00560 0.00705 0.00855 0.01075 Eigenvalues --- 0.01452 0.01750 0.01965 0.02275 0.02311 Eigenvalues --- 0.02665 0.02764 0.02889 0.03060 0.03300 Eigenvalues --- 0.03447 0.06443 0.07431 0.08135 0.08682 Eigenvalues --- 0.09758 0.10322 0.10871 0.10939 0.11148 Eigenvalues --- 0.11330 0.13957 0.14790 0.14971 0.16478 Eigenvalues --- 0.19693 0.24029 0.26145 0.26251 0.26428 Eigenvalues --- 0.26925 0.27279 0.27436 0.28033 0.28418 Eigenvalues --- 0.31178 0.40354 0.41846 0.44145 0.46909 Eigenvalues --- 0.49346 0.60788 0.64164 0.67676 0.70868 Eigenvalues --- 0.90003 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.70869 -0.30508 0.29601 0.25689 -0.23889 R20 R18 A27 R7 D18 1 -0.17477 0.14899 -0.13249 0.12642 0.11712 Angle between quadratic step and forces= 93.67 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040001 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55879 0.00000 0.00000 -0.00006 -0.00006 2.55873 R2 2.73745 0.00001 0.00000 0.00008 0.00008 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76001 0.00000 0.00000 0.00010 0.00010 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75944 -0.00002 0.00000 0.00020 0.00020 2.75963 R7 2.59722 -0.00002 0.00000 -0.00021 -0.00021 2.59701 R8 2.75826 0.00000 0.00000 0.00009 0.00009 2.75835 R9 2.58618 -0.00003 0.00000 -0.00020 -0.00020 2.58598 R10 2.55795 0.00000 0.00000 -0.00005 -0.00005 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 2.04796 -0.00001 0.00000 -0.00002 -0.00002 2.04794 R14 2.04606 -0.00001 0.00000 -0.00004 -0.00004 2.04602 R15 2.04711 0.00000 0.00000 -0.00001 -0.00001 2.04710 R16 3.97253 -0.00008 0.00000 0.00160 0.00160 3.97412 R17 2.04951 0.00000 0.00000 -0.00003 -0.00003 2.04948 R18 2.74378 0.00000 0.00000 -0.00023 -0.00023 2.74355 R19 2.69459 -0.00001 0.00000 -0.00008 -0.00008 2.69451 R20 4.08090 -0.00001 0.00000 0.00063 0.00063 4.08152 A1 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A2 2.12094 0.00000 0.00000 0.00002 0.00002 2.12096 A3 2.05362 0.00000 0.00000 -0.00003 -0.00003 2.05359 A4 2.12230 -0.00001 0.00000 0.00003 0.00003 2.12233 A5 2.11813 0.00000 0.00000 0.00002 0.00002 2.11815 A6 2.04275 0.00000 0.00000 -0.00004 -0.00004 2.04271 A7 2.05209 0.00000 0.00000 -0.00004 -0.00004 2.05205 A8 2.10225 0.00002 0.00000 -0.00001 -0.00001 2.10224 A9 2.12201 -0.00003 0.00000 0.00006 0.00006 2.12208 A10 2.06091 0.00001 0.00000 -0.00005 -0.00005 2.06087 A11 2.11241 -0.00007 0.00000 0.00003 0.00003 2.11244 A12 2.10316 0.00005 0.00000 0.00001 0.00001 2.10318 A13 2.12374 -0.00001 0.00000 0.00003 0.00003 2.12377 A14 2.04145 0.00001 0.00000 -0.00004 -0.00004 2.04141 A15 2.11794 0.00000 0.00000 0.00001 0.00001 2.11796 A16 2.09826 0.00000 0.00000 0.00002 0.00002 2.09827 A17 2.05760 0.00000 0.00000 -0.00003 -0.00003 2.05757 A18 2.12731 0.00000 0.00000 0.00002 0.00002 2.12732 A19 2.14304 0.00001 0.00000 0.00015 0.00015 2.14319 A20 2.11772 0.00001 0.00000 0.00014 0.00014 2.11786 A21 1.96298 0.00000 0.00000 0.00002 0.00002 1.96300 A22 2.13288 0.00001 0.00000 0.00004 0.00004 2.13292 A23 1.70446 -0.00014 0.00000 -0.00018 -0.00018 1.70428 A24 2.16410 0.00001 0.00000 0.00006 0.00006 2.16416 A25 1.74802 0.00010 0.00000 0.00017 0.00017 1.74819 A26 1.97864 -0.00002 0.00000 -0.00004 -0.00004 1.97860 A27 2.27690 0.00001 0.00000 0.00025 0.00025 2.27715 A28 2.11827 -0.00009 0.00000 -0.00010 -0.00010 2.11817 A29 1.98667 -0.00007 0.00000 0.00030 0.00030 1.98698 D1 -0.01472 -0.00001 0.00000 0.00000 0.00000 -0.01472 D2 3.12835 -0.00001 0.00000 0.00005 0.00005 3.12840 D3 3.13229 0.00000 0.00000 -0.00002 -0.00002 3.13227 D4 -0.00783 0.00000 0.00000 0.00003 0.00003 -0.00780 D5 0.00139 0.00001 0.00000 0.00016 0.00016 0.00155 D6 -3.13284 0.00001 0.00000 0.00018 0.00018 -3.13267 D7 3.13777 0.00000 0.00000 0.00018 0.00018 3.13795 D8 0.00353 0.00000 0.00000 0.00020 0.00020 0.00373 D9 0.00338 -0.00001 0.00000 -0.00032 -0.00032 0.00306 D10 3.02163 -0.00003 0.00000 -0.00018 -0.00018 3.02145 D11 -3.13963 0.00000 0.00000 -0.00037 -0.00037 -3.14000 D12 -0.12138 -0.00002 0.00000 -0.00022 -0.00022 -0.12161 D13 0.01993 0.00002 0.00000 0.00048 0.00048 0.02041 D14 3.03798 0.00000 0.00000 0.00046 0.00046 3.03844 D15 -2.99683 0.00004 0.00000 0.00034 0.00034 -2.99649 D16 0.02122 0.00002 0.00000 0.00032 0.00032 0.02154 D17 2.79802 0.00002 0.00000 0.00061 0.00061 2.79862 D18 0.04753 0.00000 0.00000 -0.00037 -0.00038 0.04716 D19 -0.47195 0.00000 0.00000 0.00075 0.00075 -0.47120 D20 3.06075 -0.00002 0.00000 -0.00023 -0.00023 3.06052 D21 -0.03378 -0.00002 0.00000 -0.00034 -0.00034 -0.03413 D22 3.11856 -0.00001 0.00000 -0.00038 -0.00038 3.11818 D23 -3.05252 0.00000 0.00000 -0.00033 -0.00033 -3.05284 D24 0.09983 0.00001 0.00000 -0.00037 -0.00037 0.09946 D25 -2.90571 0.00005 0.00000 -0.00017 -0.00017 -2.90588 D26 -1.03554 0.00008 0.00000 -0.00007 -0.00007 -1.03561 D27 0.37656 0.00003 0.00000 -0.00065 -0.00065 0.37590 D28 0.10936 0.00003 0.00000 -0.00019 -0.00019 0.10917 D29 1.97953 0.00006 0.00000 -0.00010 -0.00010 1.97943 D30 -2.89156 0.00001 0.00000 -0.00068 -0.00068 -2.89224 D31 0.02333 0.00001 0.00000 0.00002 0.00002 0.02336 D32 -3.12592 0.00001 0.00000 0.00000 0.00000 -3.12592 D33 -3.12948 0.00000 0.00000 0.00006 0.00006 -3.12942 D34 0.00445 0.00000 0.00000 0.00004 0.00004 0.00449 D35 0.69794 0.00000 0.00000 -0.00066 -0.00066 0.69728 D36 2.87572 0.00000 0.00000 -0.00062 -0.00062 2.87510 D37 -1.78228 0.00000 0.00000 0.00073 0.00073 -1.78155 D38 -2.34527 0.00001 0.00000 0.00075 0.00075 -2.34452 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001224 0.001800 YES RMS Displacement 0.000400 0.001200 YES Predicted change in Energy= 2.723215D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3541 -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) 1.4605 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4602 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3744 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -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) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,16) 2.1022 -DE/DX = -0.0001 ! ! R17 R(11,19) 1.0846 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4519 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4259 -DE/DX = 0.0 ! ! R20 R(16,19) 2.1595 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8145 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5209 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6638 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5988 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.36 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0412 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5761 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4502 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5824 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0817 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0321 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 120.5023 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 121.6815 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9664 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3492 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2212 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8918 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8856 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.787 -DE/DX = 0.0 ! ! A20 A(3,10,18) 121.3366 -DE/DX = 0.0 ! ! A21 A(7,10,18) 112.4706 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2053 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6584 -DE/DX = -0.0001 ! ! A24 A(4,11,19) 123.9938 -DE/DX = 0.0 ! ! A25 A(14,11,16) 100.1541 -DE/DX = 0.0001 ! ! A26 A(14,11,19) 113.3676 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4566 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.3679 -DE/DX = -0.0001 ! ! A29 A(15,16,19) 113.8279 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -0.8436 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2411 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4669 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4484 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0797 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4988 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7808 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2024 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1939 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1265 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8873 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9547 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.142 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0635 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.7057 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2158 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3145 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) 2.7234 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -27.0407 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 175.3682 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9357 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6804 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.8963 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.7199 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4851 -DE/DX = 0.0001 ! ! D26 D(3,4,11,16) -59.3322 -DE/DX = 0.0001 ! ! D27 D(3,4,11,19) 21.5752 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2657 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 113.4186 -DE/DX = 0.0001 ! ! D30 D(5,4,11,19) -165.674 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3369 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1019 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3061 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2551 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 39.9891 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 164.7666 -DE/DX = 0.0 ! ! D37 D(17,15,16,11) -102.1174 -DE/DX = 0.0 ! ! D38 D(17,15,16,19) -134.374 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RPM6|ZDO|C8H8O2S1|MPG15|20-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||ex o_ts_calc||0,1|C,1.0289541191,0.3890778571,0.0085545192|C,2.098318074, 0.1268502209,-0.7795809491|C,3.0499920325,1.1708482976,-1.1504567508|C ,2.8115359746,2.5165761693,-0.6362299768|C,1.6571319037,2.7257464115,0 .2321366335|C,0.8002079412,1.7211166209,0.5298834328|H,4.7708818218,1. 5859722256,-2.3925488952|H,0.3147131951,-0.3892749677,0.2775787314|H,2 .2856318172,-0.8743635494,-1.1665106085|C,4.2004778,0.8542610889,-1.83 244414|C,3.7196808073,3.5202496557,-0.8383026733|H,1.5088507412,3.7325 642041,0.6235936266|H,-0.0691184384,1.8766589652,1.1650397928|H,3.6757 250236,4.4565734241,-0.2952875356|S,5.6264039234,1.1940827257,-0.02700 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00000448,0.00000176,-0.00000454,0.00000703,-0.00001096,0.00000058,-0.0 0000014,0.00000099,0.00000140,-0.00000092,0.00000195,0.00000096,-0.000 00790,-0.00002826,-0.00003892,0.00003249,-0.00002360,-0.00000164,0.000 00098,-0.00000318,-0.00000034,-0.00000015,-0.00000002,0.00000068,0.000 00130,-0.00000277,0.00003312,0.00001137,0.00002283,0.00003114,-0.00001 549,0.00002976,0.00000305,-0.00000724,0.00001287,-0.00000837,-0.000011 00,-0.00001339,0.00000851,-0.00000428,0.00000546|||@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 13:53:39 2018.