Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11892. 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 05-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\tutorial part 3\xylene o pt TS pm6 endo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.54729 -1.12129 -0.26195 C 1.4819 -1.39341 0.52835 C 0.51429 -0.36038 0.89129 C 0.73678 0.98395 0.37057 C 1.88409 1.20374 -0.50139 C 2.75588 0.2094 -0.7935 H -1.22686 0.03587 2.11172 H 3.27322 -1.89082 -0.52456 H 1.31034 -2.39347 0.92469 C -0.62973 -0.68838 1.57441 C -0.18983 1.97727 0.56696 H 2.01759 2.2095 -0.90061 H 3.62183 0.37348 -1.43067 H -0.15402 2.91283 0.02094 S -2.06703 -0.28523 -0.30485 O -1.76172 1.13207 -0.39997 O -1.8171 -1.35988 -1.20403 H -0.907 1.97838 1.3815 H -0.83602 -1.70517 1.87817 Add virtual bond connecting atoms O16 and C11 Dist= 3.84D+00. Add virtual bond connecting atoms O16 and H18 Dist= 4.06D+00. 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) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4612 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4587 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3722 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4577 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3725 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3543 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) 1.0816 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0811 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0298 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0853 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4529 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4233 calculate D2E/DX2 analytically ! ! R20 R(16,18) 2.1495 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8131 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5148 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6715 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5937 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3817 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0243 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5068 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4466 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6784 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1986 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.8572 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5191 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6667 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0314 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2982 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1865 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9308 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8816 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.1974 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.5863 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.6361 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.0262 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 98.8178 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.6599 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 98.3389 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.5199 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 131.1668 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 122.5289 calculate D2E/DX2 analytically ! ! A29 A(15,16,18) 114.4163 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.848 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.3523 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4416 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3581 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1747 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4387 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8959 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2825 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0427 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.1075 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.7654 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.0844 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.5267 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.0823 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.5338 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.0218 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 161.7067 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 1.272 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -25.4339 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 174.1315 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -2.2482 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.4489 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.83 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.8671 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.737 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -61.0644 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 24.1362 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.646 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 111.3186 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -163.4808 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.405 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9972 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3217 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2761 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 40.1151 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 164.5258 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,11) -101.394 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,18) -134.3211 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.547292 -1.121292 -0.261953 2 6 0 1.481901 -1.393407 0.528354 3 6 0 0.514287 -0.360380 0.891293 4 6 0 0.736784 0.983953 0.370566 5 6 0 1.884088 1.203740 -0.501390 6 6 0 2.755880 0.209403 -0.793504 7 1 0 -1.226863 0.035869 2.111721 8 1 0 3.273215 -1.890815 -0.524564 9 1 0 1.310337 -2.393467 0.924688 10 6 0 -0.629733 -0.688380 1.574414 11 6 0 -0.189833 1.977273 0.566963 12 1 0 2.017586 2.209501 -0.900614 13 1 0 3.621832 0.373481 -1.430672 14 1 0 -0.154022 2.912828 0.020941 15 16 0 -2.067032 -0.285227 -0.304851 16 8 0 -1.761719 1.132071 -0.399972 17 8 0 -1.817099 -1.359876 -1.204028 18 1 0 -0.907004 1.978382 1.381504 19 1 0 -0.836024 -1.705168 1.878171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354138 0.000000 3 C 2.458063 1.461214 0.000000 4 C 2.847820 2.496385 1.458730 0.000000 5 C 2.429597 2.822641 2.502477 1.457711 0.000000 6 C 1.448035 2.437074 2.861456 2.455959 1.354274 7 H 4.606256 3.447794 2.162883 2.790411 4.227326 8 H 1.089997 2.136553 3.458116 3.936881 3.392121 9 H 2.134620 1.089328 2.183633 3.470300 3.911878 10 C 3.695016 2.459736 1.372232 2.472512 3.769400 11 C 4.216641 3.762668 2.462843 1.372543 2.457820 12 H 3.432588 3.912781 3.474928 2.181357 1.090301 13 H 2.180570 3.396908 3.948026 3.455523 2.138375 14 H 4.863255 4.634369 3.452251 2.153214 2.710665 15 S 4.689651 3.810147 2.845982 3.150935 4.226937 16 O 4.864593 4.214368 3.012471 2.618814 3.647921 17 O 4.471279 3.726348 3.290095 3.807256 4.556820 18 H 4.923524 4.219442 2.780321 2.170927 3.454787 19 H 4.045722 2.700366 2.146095 3.460920 4.639296 6 7 8 9 10 6 C 0.000000 7 H 4.932817 0.000000 8 H 2.179651 5.559929 0.000000 9 H 3.437544 3.707844 2.491160 0.000000 10 C 4.227934 1.081573 4.591793 2.663332 0.000000 11 C 3.695059 2.689007 5.305303 4.634851 2.883431 12 H 2.134700 4.932067 4.304719 5.001924 4.640234 13 H 1.087556 6.014347 2.463656 4.306592 5.313558 14 H 4.054548 3.714733 5.926088 5.578340 3.950731 15 S 4.872773 2.578528 5.580719 4.166901 2.400000 16 O 4.627622 2.792191 5.874004 4.860213 2.914384 17 O 4.852144 3.645638 5.162835 3.921811 3.095236 18 H 4.612664 2.099734 6.006497 4.923245 2.688069 19 H 4.868799 1.799586 4.763764 2.447397 1.081056 11 12 13 14 15 11 C 0.000000 12 H 2.660904 0.000000 13 H 4.592547 2.495102 0.000000 14 H 1.083829 2.461669 4.776247 0.000000 15 S 3.066405 4.823143 5.836484 3.740762 0.000000 16 O 2.029817 3.961647 5.533572 2.435765 1.452927 17 O 4.113510 5.247601 5.712956 4.745774 1.423326 18 H 1.085271 3.716814 5.567261 1.814195 3.051784 19 H 3.961969 5.584744 5.928044 5.023974 2.880486 16 17 18 19 16 O 0.000000 17 O 2.619040 0.000000 18 H 2.149520 4.319400 0.000000 19 H 3.754567 3.252950 3.717561 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 2.547292 -1.121292 -0.261953 2 6 0 1.481901 -1.393407 0.528354 3 6 0 0.514287 -0.360380 0.891293 4 6 0 0.736784 0.983953 0.370566 5 6 0 1.884088 1.203740 -0.501390 6 6 0 2.755880 0.209403 -0.793504 7 1 0 -1.226863 0.035869 2.111721 8 1 0 3.273215 -1.890815 -0.524564 9 1 0 1.310337 -2.393467 0.924688 10 6 0 -0.629733 -0.688380 1.574414 11 6 0 -0.189833 1.977273 0.566963 12 1 0 2.017586 2.209501 -0.900614 13 1 0 3.621832 0.373481 -1.430672 14 1 0 -0.154022 2.912828 0.020941 15 16 0 -2.067032 -0.285227 -0.304851 16 8 0 -1.761719 1.132071 -0.399972 17 8 0 -1.817099 -1.359876 -1.204028 18 1 0 -0.907004 1.978382 1.381504 19 1 0 -0.836024 -1.705168 1.878171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6497293 0.8065259 0.6926211 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.813684376707 -2.118934655859 -0.495019794749 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 2.800387174835 -2.633157531721 0.998443996154 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 0.971861664772 -0.681019458540 1.684299309097 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 1.392319998064 1.859401753138 0.700267889098 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 3.560410339076 2.274739043702 -0.947490150828 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 5.207858509847 0.395714470176 -1.499505610410 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 -2.318435009805 0.067782551464 3.990573994003 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 6.185480075815 -3.573122345284 -0.991282664232 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 2.476178246767 -4.522997056099 1.747406713305 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 -1.190022810621 -1.300849682970 2.975210914720 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 -0.358732407894 3.736504472655 1.071404432419 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 3.812684951907 4.175351895006 -1.701914176503 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 6.844270626492 0.705776994607 -2.703578631049 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 -0.291059468564 5.504447206561 0.039572389888 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 -3.906124310313 -0.539000989709 -0.576085266397 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 -3.329166420970 2.139304093080 -0.755837905883 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 -3.433819339103 -2.569793277144 -2.275283541387 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 -1.713989188393 3.738600145809 2.610663846425 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 -1.579856257333 -3.222300547703 3.549228455667 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 341.0160101744 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) = -0.505196083407E-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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.05D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.86D-05 Max=7.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.94D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.49D-06 Max=1.03D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.22D-06 Max=2.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.37D-07 Max=5.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.34D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.70D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=4.88D-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 -- -1.16951 -1.09751 -1.08481 -1.01387 -0.98740 Alpha occ. eigenvalues -- -0.90094 -0.84426 -0.77130 -0.74881 -0.71346 Alpha occ. eigenvalues -- -0.63135 -0.60913 -0.58939 -0.56688 -0.54504 Alpha occ. eigenvalues -- -0.53557 -0.52511 -0.51764 -0.50969 -0.49455 Alpha occ. eigenvalues -- -0.47826 -0.45319 -0.44338 -0.43195 -0.42699 Alpha occ. eigenvalues -- -0.39753 -0.37576 -0.34275 -0.30897 Alpha virt. eigenvalues -- -0.03094 -0.01290 0.02003 0.03325 0.04551 Alpha virt. eigenvalues -- 0.09467 0.10339 0.14352 0.14550 0.16175 Alpha virt. eigenvalues -- 0.17177 0.18433 0.18916 0.19551 0.20867 Alpha virt. eigenvalues -- 0.20976 0.21316 0.21589 0.21673 0.22524 Alpha virt. eigenvalues -- 0.22736 0.22885 0.23600 0.28174 0.29144 Alpha virt. eigenvalues -- 0.29695 0.30308 0.33317 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16951 -1.09751 -1.08481 -1.01387 -0.98740 1 1 C 1S 0.01428 -0.23271 -0.22936 0.37683 -0.15048 2 1PX -0.00807 0.06629 0.05715 -0.01886 0.08373 3 1PY 0.00432 -0.05880 -0.05303 0.06501 0.08359 4 1PZ 0.00325 -0.02713 -0.02293 -0.00539 -0.08011 5 2 C 1S 0.03055 -0.25593 -0.22913 0.15536 -0.36519 6 1PX -0.01293 0.00079 -0.01633 0.15139 0.04382 7 1PY 0.01308 -0.09070 -0.07042 -0.00036 -0.01870 8 1PZ 0.00072 0.02599 0.03111 -0.09820 -0.02244 9 3 C 1S 0.08408 -0.33877 -0.21742 -0.26657 -0.31812 10 1PX -0.03072 -0.02241 -0.05246 0.15106 0.03570 11 1PY 0.00656 -0.03827 -0.00067 -0.08062 0.18449 12 1PZ -0.00851 0.03730 0.03576 -0.06197 -0.06050 13 4 C 1S 0.06103 -0.34661 -0.20117 -0.28326 0.28228 14 1PX -0.02232 0.00104 -0.05096 0.16751 0.03287 15 1PY -0.01617 0.04905 0.04829 -0.04336 0.19365 16 1PZ 0.00372 0.00387 0.01537 -0.08544 -0.09042 17 5 C 1S 0.02022 -0.26283 -0.22085 0.14018 0.38459 18 1PX -0.00924 0.02918 0.00110 0.13503 -0.02754 19 1PY -0.00686 0.07644 0.07311 -0.10520 0.01090 20 1PZ 0.00593 -0.04170 -0.02473 -0.05801 0.01617 21 6 C 1S 0.01241 -0.23059 -0.22382 0.36419 0.18418 22 1PX -0.00722 0.07789 0.06599 -0.03608 -0.05398 23 1PY -0.00048 0.00453 0.00898 -0.05080 0.13223 24 1PZ 0.00424 -0.05362 -0.04764 0.03992 -0.00240 25 7 H 1S 0.03989 -0.07235 -0.01211 -0.13782 -0.09773 26 8 H 1S 0.00291 -0.06620 -0.06892 0.14417 -0.06111 27 9 H 1S 0.01090 -0.07757 -0.07051 0.04010 -0.16744 28 10 C 1S 0.08388 -0.17062 -0.07347 -0.30184 -0.31234 29 1PX -0.00204 -0.07007 -0.05372 -0.06724 -0.09819 30 1PY 0.01532 -0.04059 0.00161 -0.05819 0.02247 31 1PZ -0.03991 0.04637 0.02573 0.04226 0.04521 32 11 C 1S 0.04047 -0.20167 -0.05314 -0.34822 0.30836 33 1PX -0.00160 -0.04201 -0.05528 -0.04836 0.08663 34 1PY -0.02881 0.08113 0.02198 0.08371 -0.02462 35 1PZ -0.00269 0.01219 0.00214 -0.01342 -0.04192 36 12 H 1S 0.00574 -0.08272 -0.06726 0.03262 0.17847 37 13 H 1S 0.00239 -0.06496 -0.06648 0.13773 0.07410 38 14 H 1S 0.00965 -0.06782 -0.01821 -0.12221 0.14539 39 15 S 1S 0.62448 0.02850 0.07264 0.03791 -0.00888 40 1PX 0.12057 -0.02872 0.00949 -0.03348 -0.01451 41 1PY 0.00856 -0.26065 0.36494 0.07925 -0.00092 42 1PZ -0.18688 -0.12340 0.08487 -0.04583 -0.04213 43 1D 0 -0.02270 0.01923 -0.03307 -0.01101 -0.00026 44 1D+1 -0.01169 -0.00938 0.00618 -0.00396 -0.00393 45 1D-1 0.05677 0.03854 -0.04077 -0.00516 0.00724 46 1D+2 -0.08091 0.00154 -0.02713 -0.01878 -0.00363 47 1D-2 0.00402 -0.02200 0.02978 0.00447 0.00165 48 16 O 1S 0.38903 -0.32217 0.53877 0.14157 0.02895 49 1PX -0.02496 -0.00621 -0.04597 -0.06403 0.02755 50 1PY -0.23174 0.07989 -0.16633 -0.06416 0.01960 51 1PZ -0.00395 -0.03948 0.02305 -0.03642 0.00559 52 17 O 1S 0.48896 0.37449 -0.39413 -0.02833 0.05437 53 1PX -0.03123 -0.03297 0.02556 -0.00786 -0.00776 54 1PY 0.22326 0.08629 -0.06632 0.00868 0.01192 55 1PZ 0.15757 0.08077 -0.08425 -0.01281 -0.00137 56 18 H 1S 0.02405 -0.08519 -0.00331 -0.15497 0.09441 57 19 H 1S 0.02929 -0.05178 -0.03033 -0.10216 -0.14168 6 7 8 9 10 O O O O O Eigenvalues -- -0.90094 -0.84426 -0.77130 -0.74881 -0.71346 1 1 C 1S 0.30971 0.26593 0.11331 0.12844 0.20382 2 1PX -0.07503 0.16538 0.13332 -0.00279 0.05404 3 1PY -0.14469 0.06237 0.14308 -0.11178 -0.13154 4 1PZ 0.09374 -0.13082 -0.12966 0.03290 0.00417 5 2 C 1S 0.27750 -0.20283 -0.29944 -0.01808 -0.13356 6 1PX 0.16630 0.11470 0.02317 0.14099 0.19646 7 1PY -0.04948 -0.06760 0.18370 -0.07510 -0.05693 8 1PZ -0.09313 -0.06276 -0.06574 -0.07976 -0.11142 9 3 C 1S -0.14462 -0.17381 0.18970 -0.16700 -0.14210 10 1PX 0.14245 -0.22299 0.00121 -0.04946 -0.10195 11 1PY 0.02255 -0.01246 0.31196 0.06270 0.13727 12 1PZ -0.08474 0.13455 -0.08110 -0.01518 0.04944 13 4 C 1S 0.09727 -0.20882 0.22791 0.11433 0.17429 14 1PX -0.14272 -0.17449 -0.08868 0.06755 0.12087 15 1PY 0.13907 0.13092 -0.25265 0.09366 0.04205 16 1PZ 0.04537 0.07052 0.14194 -0.06577 -0.09809 17 5 C 1S -0.30271 -0.16660 -0.28235 0.08175 0.10906 18 1PX -0.13443 0.15117 -0.05504 -0.12849 -0.20007 19 1PY 0.06199 -0.04075 -0.16986 0.08107 0.08514 20 1PZ 0.06987 -0.09509 0.09078 0.06605 0.11308 21 6 C 1S -0.25341 0.31150 0.09836 -0.15422 -0.20090 22 1PX 0.04320 0.12362 0.07099 -0.04405 -0.07011 23 1PY -0.20700 -0.14341 -0.22858 -0.04288 -0.10254 24 1PZ 0.03135 -0.04266 0.02117 0.04261 0.07937 25 7 H 1S -0.13194 0.21286 -0.06961 0.10319 0.18660 26 8 H 1S 0.15504 0.17624 0.06286 0.09927 0.17199 27 9 H 1S 0.11554 -0.07643 -0.25263 0.00242 -0.07194 28 10 C 1S -0.32684 0.32662 -0.16352 0.09256 0.24433 29 1PX -0.03245 -0.09122 0.06117 -0.15577 -0.12277 30 1PY 0.00121 0.01953 0.14663 0.00184 0.00158 31 1PZ 0.01339 0.05927 -0.07795 0.02947 0.13391 32 11 C 1S 0.37220 0.26468 -0.15080 -0.07832 -0.21920 33 1PX 0.01239 -0.09620 0.04379 0.14094 0.11445 34 1PY 0.00241 0.05603 -0.17838 -0.04578 -0.12139 35 1PZ -0.00230 0.05392 0.04657 -0.01520 -0.08311 36 12 H 1S -0.12648 -0.06374 -0.24717 0.05801 0.05770 37 13 H 1S -0.12193 0.19876 0.05098 -0.10949 -0.16374 38 14 H 1S 0.17172 0.13147 -0.17628 -0.05669 -0.14022 39 15 S 1S -0.04212 0.02337 0.03049 0.43870 -0.27846 40 1PX -0.01216 0.02994 0.00464 -0.01979 0.01983 41 1PY -0.00081 -0.03733 0.01657 0.00526 0.00151 42 1PZ -0.04576 0.07162 -0.01472 0.08286 -0.00162 43 1D 0 -0.00025 0.00704 -0.00217 0.00029 0.00056 44 1D+1 -0.00427 0.00484 -0.00033 0.00443 0.00091 45 1D-1 0.00857 0.00425 -0.00143 -0.01347 -0.00251 46 1D+2 -0.00198 0.01031 0.00061 0.00661 -0.00631 47 1D-2 0.00222 -0.00075 0.00222 0.00019 -0.00117 48 16 O 1S 0.05579 -0.03908 -0.07016 -0.43792 0.25992 49 1PX 0.04492 0.05361 -0.01317 -0.08152 0.01022 50 1PY 0.04594 0.03953 -0.05850 -0.27038 0.13157 51 1PZ 0.01670 0.06151 -0.01145 0.00953 -0.03994 52 17 O 1S 0.06516 -0.00816 -0.03805 -0.42152 0.28016 53 1PX -0.00524 0.00844 -0.00120 -0.03503 0.03397 54 1PY 0.00385 -0.00846 0.01782 0.14882 -0.13656 55 1PZ -0.01021 0.01993 0.00184 0.14683 -0.10635 56 18 H 1S 0.15947 0.19059 -0.07436 -0.09582 -0.17722 57 19 H 1S -0.14530 0.15998 -0.17726 0.06696 0.15293 11 12 13 14 15 O O O O O Eigenvalues -- -0.63135 -0.60913 -0.58939 -0.56688 -0.54504 1 1 C 1S 0.03483 -0.02640 0.18383 -0.01876 -0.02641 2 1PX 0.26323 -0.10656 0.11048 -0.03676 0.11295 3 1PY -0.21314 -0.25277 -0.13055 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0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.70570 52 17 O 1S 0.00000 1.87410 53 1PX 0.00000 0.00000 1.63732 54 1PY 0.00000 0.00000 0.00000 1.47826 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.61853 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 0.85199 57 19 H 1S 0.00000 0.82815 Gross orbital populations: 1 1 1 C 1S 1.10802 2 1PX 0.99750 3 1PY 1.00651 4 1PZ 0.94728 5 2 C 1S 1.11260 6 1PX 1.01255 7 1PY 1.06796 8 1PZ 1.05085 9 3 C 1S 1.08875 10 1PX 0.90154 11 1PY 0.93073 12 1PZ 0.88580 13 4 C 1S 1.08687 14 1PX 1.01169 15 1PY 0.99171 16 1PZ 1.06950 17 5 C 1S 1.10853 18 1PX 0.96078 19 1PY 1.04541 20 1PZ 0.95970 21 6 C 1S 1.10552 22 1PX 1.06203 23 1PY 0.98747 24 1PZ 1.05848 25 7 H 1S 0.82960 26 8 H 1S 0.85844 27 9 H 1S 0.83940 28 10 C 1S 1.12686 29 1PX 1.09589 30 1PY 1.16684 31 1PZ 1.14153 32 11 C 1S 1.13710 33 1PX 0.92814 34 1PY 1.02518 35 1PZ 0.99463 36 12 H 1S 0.85810 37 13 H 1S 0.84703 38 14 H 1S 0.85361 39 15 S 1S 1.88017 40 1PX 0.82920 41 1PY 0.77629 42 1PZ 0.85388 43 1D 0 0.06937 44 1D+1 0.01697 45 1D-1 0.13604 46 1D+2 0.18069 47 1D-2 0.07685 48 16 O 1S 1.88392 49 1PX 1.61552 50 1PY 1.42692 51 1PZ 1.70570 52 17 O 1S 1.87410 53 1PX 1.63732 54 1PY 1.47826 55 1PZ 1.61853 56 18 H 1S 0.85199 57 19 H 1S 0.82815 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.059314 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243959 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.806819 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159763 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.074422 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.213500 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 0.829603 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858438 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839400 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.531126 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.085044 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858099 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 0.847034 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853606 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.819473 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.632060 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.608205 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851988 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 0.828147 Mulliken charges: 1 1 C -0.059314 2 C -0.243959 3 C 0.193181 4 C -0.159763 5 C -0.074422 6 C -0.213500 7 H 0.170397 8 H 0.141562 9 H 0.160600 10 C -0.531126 11 C -0.085044 12 H 0.141901 13 H 0.152966 14 H 0.146394 15 S 1.180527 16 O -0.632060 17 O -0.608205 18 H 0.148012 19 H 0.171853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082247 2 C -0.083359 3 C 0.193181 4 C -0.159763 5 C 0.067479 6 C -0.060534 10 C -0.188875 11 C 0.209362 15 S 1.180527 16 O -0.632060 17 O -0.608205 APT charges: 1 1 C -0.059314 2 C -0.243959 3 C 0.193181 4 C -0.159763 5 C -0.074422 6 C -0.213500 7 H 0.170397 8 H 0.141562 9 H 0.160600 10 C -0.531126 11 C -0.085044 12 H 0.141901 13 H 0.152966 14 H 0.146394 15 S 1.180527 16 O -0.632060 17 O -0.608205 18 H 0.148012 19 H 0.171853 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.082247 2 C -0.083359 3 C 0.193181 4 C -0.159763 5 C 0.067479 6 C -0.060534 10 C -0.188875 11 C 0.209362 15 S 1.180527 16 O -0.632060 17 O -0.608205 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0668 Y= 1.4537 Z= 2.2714 Tot= 2.6976 N-N= 3.410160101744D+02 E-N=-6.106148678886D+02 KE=-3.439727062541D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169512 -0.906907 2 O -1.097513 -1.030035 3 O -1.084809 -0.947959 4 O -1.013869 -1.015604 5 O -0.987399 -1.004477 6 O -0.900941 -0.910232 7 O -0.844264 -0.861356 8 O -0.771305 -0.777247 9 O -0.748808 -0.652945 10 O -0.713463 -0.689349 11 O -0.631346 -0.622812 12 O -0.609126 -0.580742 13 O -0.589387 -0.606864 14 O -0.566879 -0.455045 15 O -0.545039 -0.404587 16 O -0.535568 -0.429542 17 O -0.525111 -0.526070 18 O -0.517638 -0.447817 19 O -0.509689 -0.518888 20 O -0.494551 -0.484865 21 O -0.478260 -0.440692 22 O -0.453192 -0.434163 23 O -0.443376 -0.343873 24 O -0.431955 -0.406346 25 O -0.426986 -0.315336 26 O -0.397530 -0.384340 27 O -0.375756 -0.370675 28 O -0.342750 -0.287226 29 O -0.308971 -0.342641 30 V -0.030940 -0.297221 31 V -0.012898 -0.160206 32 V 0.020030 -0.126799 33 V 0.033250 -0.274375 34 V 0.045507 -0.212316 35 V 0.094673 -0.205320 36 V 0.103391 -0.065428 37 V 0.143523 -0.216417 38 V 0.145497 -0.210888 39 V 0.161750 -0.228285 40 V 0.171765 -0.198472 41 V 0.184327 -0.220438 42 V 0.189159 -0.204064 43 V 0.195511 -0.213298 44 V 0.208672 -0.223481 45 V 0.209763 -0.235336 46 V 0.213156 -0.258937 47 V 0.215887 -0.241358 48 V 0.216734 -0.242844 49 V 0.225244 -0.220904 50 V 0.227357 -0.216233 51 V 0.228849 -0.233704 52 V 0.236004 -0.244480 53 V 0.281744 -0.062489 54 V 0.291438 -0.120911 55 V 0.296948 -0.096971 56 V 0.303082 -0.102467 57 V 0.333172 -0.039126 Total kinetic energy from orbitals=-3.439727062541D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 98.842 -4.904 122.791 -19.084 2.100 53.251 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 -0.000015371 -0.000010117 0.000025267 2 6 0.000028698 0.000003474 -0.000013724 3 6 -0.000015854 0.000010344 0.000006219 4 6 0.000006870 0.000018355 0.000005547 5 6 -0.000005991 -0.000010490 0.000006632 6 6 -0.000001821 -0.000001487 -0.000011611 7 1 -0.000014450 -0.000004482 0.000015307 8 1 -0.000004608 0.000000635 -0.000003841 9 1 -0.000005095 0.000000878 -0.000002634 10 6 -0.002330968 0.000655660 -0.003149826 11 6 0.000788050 0.000445142 0.000466598 12 1 -0.000001839 0.000006195 0.000004470 13 1 0.000003161 -0.000001348 0.000003602 14 1 -0.000000179 -0.000016076 -0.000007439 15 16 0.002364299 -0.000660744 0.003081416 16 8 -0.000783955 -0.000420753 -0.000463612 17 8 0.000000995 -0.000006766 0.000008637 18 1 0.000001095 -0.000013195 0.000010336 19 1 -0.000013037 0.000004775 0.000018656 ------------------------------------------------------------------- Cartesian Forces: Max 0.003149826 RMS 0.000764965 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 0.008643105 RMS 0.001936947 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 --- -0.05999 0.00639 0.00789 0.00874 0.01096 Eigenvalues --- 0.01590 0.01688 0.01972 0.02263 0.02309 Eigenvalues --- 0.02516 0.02680 0.02874 0.03042 0.03301 Eigenvalues --- 0.03570 0.06325 0.07381 0.07929 0.08561 Eigenvalues --- 0.09421 0.10308 0.10796 0.10941 0.11155 Eigenvalues --- 0.11256 0.13688 0.14812 0.14963 0.16474 Eigenvalues --- 0.18984 0.21762 0.24614 0.26258 0.26345 Eigenvalues --- 0.26802 0.27199 0.27473 0.27966 0.28057 Eigenvalues --- 0.29511 0.40394 0.41335 0.43083 0.45903 Eigenvalues --- 0.48891 0.57352 0.64057 0.67143 0.70614 Eigenvalues --- 0.80991 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.67213 -0.30419 0.29097 0.24617 -0.23449 R18 R20 R7 A27 R9 1 0.18240 -0.16893 0.14570 -0.14039 0.12212 RFO step: Lambda0=5.577250707D-04 Lambda=-1.30920922D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03414879 RMS(Int)= 0.00051039 Iteration 2 RMS(Cart)= 0.00075449 RMS(Int)= 0.00014245 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00014245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55895 0.00020 0.00000 -0.00042 -0.00042 2.55853 R2 2.73639 0.00042 0.00000 0.00141 0.00141 2.73780 R3 2.05980 0.00000 0.00000 0.00022 0.00022 2.06002 R4 2.76129 -0.00016 0.00000 -0.00090 -0.00090 2.76039 R5 2.05853 0.00000 0.00000 0.00055 0.00055 2.05908 R6 2.75660 -0.00176 0.00000 0.00369 0.00369 2.76029 R7 2.59314 0.00026 0.00000 0.00349 0.00349 2.59663 R8 2.75467 -0.00024 0.00000 0.00434 0.00434 2.75902 R9 2.59373 -0.00164 0.00000 -0.00904 -0.00904 2.58470 R10 2.55921 0.00019 0.00000 -0.00160 -0.00160 2.55761 R11 2.06037 0.00000 0.00000 0.00015 0.00015 2.06052 R12 2.05518 0.00000 0.00000 0.00055 0.00055 2.05573 R13 2.04388 0.00001 0.00000 0.00412 0.00412 2.04800 R14 2.04290 0.00000 0.00000 0.00296 0.00296 2.04586 R15 2.04814 -0.00001 0.00000 -0.00143 -0.00143 2.04671 R16 3.83580 -0.00160 0.00000 0.14476 0.14477 3.98056 R17 2.05086 -0.00017 0.00000 -0.00180 -0.00168 2.04918 R18 2.74563 0.00036 0.00000 -0.00318 -0.00318 2.74246 R19 2.68970 0.00000 0.00000 0.00483 0.00483 2.69452 R20 4.06200 -0.00031 0.00000 0.02012 0.02005 4.08206 A1 2.10859 0.00004 0.00000 0.00001 0.00001 2.10859 A2 2.12083 -0.00002 0.00000 0.00024 0.00024 2.12107 A3 2.05376 -0.00002 0.00000 -0.00025 -0.00025 2.05351 A4 2.12221 -0.00051 0.00000 0.00029 0.00029 2.12250 A5 2.11851 0.00026 0.00000 -0.00035 -0.00035 2.11816 A6 2.04246 0.00025 0.00000 0.00007 0.00007 2.04253 A7 2.05088 0.00037 0.00000 0.00112 0.00112 2.05200 A8 2.10219 0.00176 0.00000 -0.00027 -0.00027 2.10192 A9 2.12369 -0.00227 0.00000 -0.00133 -0.00133 2.12236 A10 2.06296 0.00071 0.00000 -0.00244 -0.00244 2.06051 A11 2.10936 -0.00438 0.00000 0.00366 0.00366 2.11302 A12 2.10345 0.00354 0.00000 -0.00064 -0.00065 2.10281 A13 2.12348 -0.00065 0.00000 0.00045 0.00045 2.12393 A14 2.04258 0.00032 0.00000 -0.00145 -0.00145 2.04113 A15 2.11705 0.00033 0.00000 0.00102 0.00102 2.11807 A16 2.09765 0.00000 0.00000 0.00071 0.00070 2.09835 A17 2.05828 0.00000 0.00000 -0.00086 -0.00086 2.05742 A18 2.12723 0.00000 0.00000 0.00015 0.00015 2.12739 A19 2.15020 0.00001 0.00000 -0.00653 -0.00682 2.14338 A20 2.12208 0.00002 0.00000 -0.00362 -0.00391 2.11818 A21 1.96587 -0.00003 0.00000 -0.00217 -0.00247 1.96340 A22 2.12976 0.00060 0.00000 0.00373 0.00348 2.13324 A23 1.72470 -0.00864 0.00000 -0.02377 -0.02371 1.70099 A24 2.15827 0.00098 0.00000 0.00760 0.00693 2.16521 A25 1.71634 0.00665 0.00000 0.03088 0.03093 1.74727 A26 1.98130 -0.00120 0.00000 -0.00272 -0.00317 1.97813 A27 2.28929 0.00003 0.00000 -0.01167 -0.01167 2.27762 A28 2.13853 -0.00648 0.00000 -0.01947 -0.01989 2.11864 A29 1.99694 -0.00461 0.00000 -0.00929 -0.00874 1.98820 D1 -0.01480 -0.00043 0.00000 0.00009 0.00009 -0.01472 D2 3.13029 -0.00084 0.00000 -0.00174 -0.00174 3.12855 D3 3.13185 0.00009 0.00000 0.00044 0.00044 3.13229 D4 -0.00625 -0.00032 0.00000 -0.00138 -0.00138 -0.00763 D5 0.00305 0.00034 0.00000 -0.00102 -0.00102 0.00203 D6 -3.13180 0.00041 0.00000 -0.00040 -0.00041 -3.13220 D7 3.13978 -0.00016 0.00000 -0.00136 -0.00136 3.13841 D8 0.00493 -0.00009 0.00000 -0.00075 -0.00075 0.00418 D9 -0.00075 -0.00026 0.00000 0.00288 0.00288 0.00214 D10 3.02130 -0.00174 0.00000 -0.00160 -0.00160 3.01969 D11 3.13750 0.00014 0.00000 0.00462 0.00463 -3.14106 D12 -0.12365 -0.00134 0.00000 0.00014 0.00014 -0.12350 D13 0.02665 0.00102 0.00000 -0.00490 -0.00489 0.02175 D14 3.03831 0.00020 0.00000 0.00010 0.00010 3.03841 D15 -2.99383 0.00222 0.00000 -0.00044 -0.00043 -2.99426 D16 0.01783 0.00140 0.00000 0.00456 0.00456 0.02240 D17 2.82231 0.00067 0.00000 -0.02301 -0.02297 2.79935 D18 0.02220 0.00068 0.00000 0.02275 0.02271 0.04491 D19 -0.44391 -0.00067 0.00000 -0.02751 -0.02746 -0.47137 D20 3.03917 -0.00066 0.00000 0.01826 0.01821 3.05738 D21 -0.03924 -0.00112 0.00000 0.00420 0.00419 -0.03505 D22 3.11452 -0.00072 0.00000 0.00287 0.00287 3.11739 D23 -3.05136 0.00031 0.00000 -0.00112 -0.00111 -3.05247 D24 0.10240 0.00071 0.00000 -0.00244 -0.00243 0.09997 D25 -2.91011 0.00335 0.00000 0.01018 0.01020 -2.89991 D26 -1.06577 0.00572 0.00000 0.03283 0.03281 -1.03297 D27 0.42126 0.00087 0.00000 -0.04794 -0.04794 0.37332 D28 0.09854 0.00228 0.00000 0.01517 0.01520 0.11374 D29 1.94288 0.00465 0.00000 0.03782 0.03780 1.98068 D30 -2.85328 -0.00020 0.00000 -0.04295 -0.04295 -2.89622 D31 0.02452 0.00044 0.00000 -0.00116 -0.00116 0.02336 D32 -3.12409 0.00037 0.00000 -0.00181 -0.00181 -3.12590 D33 -3.12975 0.00002 0.00000 0.00020 0.00020 -3.12955 D34 0.00482 -0.00005 0.00000 -0.00044 -0.00044 0.00437 D35 0.70014 -0.00006 0.00000 -0.00314 -0.00274 0.69740 D36 2.87152 0.00004 0.00000 0.00294 0.00275 2.87427 D37 -1.76966 -0.00057 0.00000 -0.01307 -0.01329 -1.78295 D38 -2.34435 0.00058 0.00000 -0.00173 -0.00151 -2.34585 Item Value Threshold Converged? Maximum Force 0.008643 0.000450 NO RMS Force 0.001937 0.000300 NO Maximum Displacement 0.112454 0.001800 NO RMS Displacement 0.034614 0.001200 NO Predicted change in Energy=-3.889275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.537173 -1.120121 -0.273354 2 6 0 1.464240 -1.389388 0.507288 3 6 0 0.506632 -0.350281 0.877420 4 6 0 0.744369 0.999310 0.371775 5 6 0 1.903037 1.215687 -0.489793 6 6 0 2.764474 0.215154 -0.787491 7 1 0 -1.225062 0.051825 2.108618 8 1 0 3.255661 -1.894787 -0.541721 9 1 0 1.278118 -2.392899 0.888860 10 6 0 -0.647350 -0.674643 1.549140 11 6 0 -0.167006 1.999153 0.572974 12 1 0 2.050205 2.224767 -0.875830 13 1 0 3.636683 0.376116 -1.417374 14 1 0 -0.125277 2.936233 0.031502 15 16 0 -2.058413 -0.337314 -0.258314 16 8 0 -1.796558 1.083264 -0.397965 17 8 0 -1.795059 -1.419384 -1.148765 18 1 0 -0.917609 1.988231 1.355505 19 1 0 -0.854384 -1.692437 1.854594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353917 0.000000 3 C 2.457647 1.460738 0.000000 4 C 2.849969 2.498491 1.460682 0.000000 5 C 2.430016 2.823673 2.504290 1.460009 0.000000 6 C 1.448779 2.437543 2.861729 2.457563 1.353427 7 H 4.604526 3.445824 2.162476 2.791597 4.229812 8 H 1.090116 2.136594 3.457834 3.939144 3.392247 9 H 2.134461 1.089621 2.183486 3.472657 3.913196 10 C 3.696096 2.460717 1.374079 2.474912 3.772939 11 C 4.214111 3.761315 2.462989 1.367762 2.455273 12 H 3.433423 3.913884 3.476690 2.182538 1.090379 13 H 2.180924 3.397181 3.948538 3.457586 2.137947 14 H 4.861644 4.632918 3.451964 2.150288 2.710365 15 S 4.661805 3.755275 2.805266 3.168464 4.261276 16 O 4.863298 4.191217 2.997723 2.656287 3.703103 17 O 4.429914 3.656014 3.247489 3.822410 4.588437 18 H 4.924485 4.219122 2.779508 2.169761 3.458033 19 H 4.044548 2.698720 2.146769 3.464140 4.642920 6 7 8 9 10 6 C 0.000000 7 H 4.932598 0.000000 8 H 2.180256 5.557920 0.000000 9 H 3.438218 3.705456 2.491055 0.000000 10 C 4.229908 1.083754 4.592814 2.663795 0.000000 11 C 3.691489 2.696251 5.302826 4.634468 2.886662 12 H 2.134603 4.935178 4.305285 5.003308 4.643691 13 H 1.087847 6.014512 2.463523 4.306854 5.315754 14 H 4.052860 3.720718 5.924363 5.577116 3.951482 15 S 4.883184 2.539344 5.544855 4.083366 2.317710 16 O 4.659223 2.770096 5.866376 4.815939 2.863937 17 O 4.857115 3.619378 5.109235 3.813668 3.024990 18 H 4.614539 2.100327 6.007785 4.922731 2.683548 19 H 4.869871 1.801216 4.761905 2.443534 1.082621 11 12 13 14 15 11 C 0.000000 12 H 2.658187 0.000000 13 H 4.589530 2.495534 0.000000 14 H 1.083075 2.462145 4.775540 0.000000 15 S 3.118900 4.881222 5.855469 3.812756 0.000000 16 O 2.106423 4.040913 5.573093 2.532018 1.451245 17 O 4.159488 5.304751 5.727110 4.811714 1.425880 18 H 1.084380 3.720582 5.570399 1.810934 3.051885 19 H 3.967729 5.588948 5.929112 5.027906 2.783959 16 17 18 19 16 O 0.000000 17 O 2.612844 0.000000 18 H 2.160133 4.318926 0.000000 19 H 3.696787 3.159050 3.714889 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 2.511345 -1.175293 -0.227821 2 6 0 1.422098 -1.402387 0.543580 3 6 0 0.486141 -0.332749 0.880647 4 6 0 0.764046 1.000264 0.352028 5 6 0 1.938705 1.170769 -0.498108 6 6 0 2.778567 0.143502 -0.764790 7 1 0 -1.250569 0.136433 2.080650 8 1 0 3.213592 -1.972683 -0.471479 9 1 0 1.206041 -2.393229 0.942110 10 6 0 -0.684107 -0.615059 1.543153 11 6 0 -0.124516 2.026168 0.521588 12 1 0 2.116020 2.168054 -0.901727 13 1 0 3.662527 0.270304 -1.386036 14 1 0 -0.052411 2.951024 -0.037423 15 16 0 -2.063020 -0.278714 -0.289128 16 8 0 -1.763918 1.131897 -0.452916 17 8 0 -1.815455 -1.384391 -1.154763 18 1 0 -0.885117 2.049339 1.294134 19 1 0 -0.920450 -1.621164 1.865585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6578975 0.8123412 0.6894301 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 341.1464865390 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\pk1615\Desktop\Gaussian files\tutorial part 3\xylene opt TS pm6 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 0.013591 0.003624 0.008567 Ang= 1.89 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) = -0.539951810475E-02 A.U. after 16 cycles NFock= 15 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 0.000080419 0.000107577 -0.000085239 2 6 -0.000132899 0.000081545 0.000116508 3 6 0.000712843 0.000204945 -0.000203495 4 6 0.000519347 -0.000582490 -0.000087643 5 6 -0.000136295 0.000051510 0.000154247 6 6 0.000053542 -0.000151248 0.000003365 7 1 0.000107588 0.000067437 0.000253714 8 1 -0.000002057 -0.000002311 -0.000000551 9 1 -0.000003294 -0.000004723 -0.000008899 10 6 -0.000415570 -0.000117652 0.000106094 11 6 -0.000682847 0.000095073 -0.000227930 12 1 0.000002337 -0.000002059 0.000000801 13 1 -0.000005836 -0.000000302 0.000000170 14 1 0.000145709 0.000196376 0.000081371 15 16 -0.000483160 -0.000302966 -0.000251075 16 8 0.000021406 0.000592630 -0.000113503 17 8 0.000035782 -0.000121960 -0.000143149 18 1 0.000040804 0.000011005 0.000142847 19 1 0.000142183 -0.000122386 0.000262368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712843 RMS 0.000234336 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 0.001659789 RMS 0.000358212 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 --- -0.06440 0.00639 0.00789 0.00874 0.01095 Eigenvalues --- 0.01588 0.01703 0.01961 0.02271 0.02308 Eigenvalues --- 0.02623 0.02680 0.02859 0.03043 0.03271 Eigenvalues --- 0.03570 0.06319 0.07417 0.07948 0.08550 Eigenvalues --- 0.09424 0.10308 0.10796 0.10941 0.11155 Eigenvalues --- 0.11256 0.13688 0.14813 0.14967 0.16474 Eigenvalues --- 0.18995 0.22009 0.24677 0.26258 0.26345 Eigenvalues --- 0.26804 0.27195 0.27475 0.27972 0.28057 Eigenvalues --- 0.29533 0.40397 0.41363 0.43124 0.45902 Eigenvalues --- 0.48968 0.57530 0.64057 0.67143 0.70624 Eigenvalues --- 0.81331 Eigenvectors required to have negative eigenvalues: R16 D27 D19 D30 D17 1 -0.68954 0.29517 -0.28440 0.24660 -0.21574 R18 R20 R7 A27 R9 1 0.17990 -0.16929 0.14327 -0.13283 0.12024 RFO step: Lambda0=5.256376953D-06 Lambda=-2.61706464D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00404495 RMS(Int)= 0.00000731 Iteration 2 RMS(Cart)= 0.00001029 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55853 0.00004 0.00000 0.00026 0.00026 2.55879 R2 2.73780 -0.00017 0.00000 -0.00034 -0.00034 2.73746 R3 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76039 -0.00010 0.00000 -0.00037 -0.00037 2.76003 R5 2.05908 0.00000 0.00000 -0.00005 -0.00005 2.05903 R6 2.76029 0.00005 0.00000 -0.00086 -0.00086 2.75942 R7 2.59663 0.00048 0.00000 0.00049 0.00049 2.59712 R8 2.75902 -0.00009 0.00000 -0.00083 -0.00083 2.75819 R9 2.58470 0.00088 0.00000 0.00157 0.00157 2.58627 R10 2.55761 0.00006 0.00000 0.00036 0.00036 2.55797 R11 2.06052 0.00000 0.00000 -0.00002 -0.00002 2.06050 R12 2.05573 0.00000 0.00000 -0.00007 -0.00007 2.05567 R13 2.04800 0.00012 0.00000 -0.00008 -0.00008 2.04792 R14 2.04586 0.00016 0.00000 0.00017 0.00017 2.04603 R15 2.04671 0.00013 0.00000 0.00040 0.00040 2.04712 R16 3.98056 0.00041 0.00000 -0.00974 -0.00974 3.97082 R17 2.04918 0.00009 0.00000 0.00040 0.00040 2.04958 R18 2.74246 0.00046 0.00000 0.00140 0.00140 2.74386 R19 2.69452 0.00019 0.00000 -0.00002 -0.00002 2.69451 R20 4.08206 0.00007 0.00000 -0.00041 -0.00041 4.08165 A1 2.10859 -0.00004 0.00000 0.00004 0.00004 2.10863 A2 2.12107 0.00002 0.00000 -0.00014 -0.00014 2.12093 A3 2.05351 0.00002 0.00000 0.00010 0.00010 2.05361 A4 2.12250 0.00007 0.00000 -0.00022 -0.00022 2.12228 A5 2.11816 -0.00004 0.00000 -0.00001 -0.00001 2.11815 A6 2.04253 -0.00003 0.00000 0.00023 0.00023 2.04276 A7 2.05200 -0.00001 0.00000 0.00006 0.00006 2.05206 A8 2.10192 -0.00024 0.00000 0.00045 0.00045 2.10237 A9 2.12236 0.00028 0.00000 -0.00043 -0.00043 2.12193 A10 2.06051 -0.00008 0.00000 0.00047 0.00047 2.06098 A11 2.11302 0.00065 0.00000 -0.00077 -0.00077 2.11225 A12 2.10281 -0.00054 0.00000 0.00048 0.00048 2.10328 A13 2.12393 0.00010 0.00000 -0.00023 -0.00023 2.12370 A14 2.04113 -0.00005 0.00000 0.00034 0.00034 2.04148 A15 2.11807 -0.00005 0.00000 -0.00011 -0.00011 2.11796 A16 2.09835 -0.00003 0.00000 -0.00010 -0.00010 2.09825 A17 2.05742 0.00002 0.00000 0.00018 0.00018 2.05760 A18 2.12739 0.00002 0.00000 -0.00008 -0.00008 2.12731 A19 2.14338 -0.00009 0.00000 -0.00031 -0.00031 2.14308 A20 2.11818 -0.00009 0.00000 -0.00047 -0.00047 2.11770 A21 1.96340 0.00003 0.00000 -0.00041 -0.00041 1.96298 A22 2.13324 -0.00011 0.00000 -0.00013 -0.00014 2.13310 A23 1.70099 0.00166 0.00000 0.00388 0.00388 1.70487 A24 2.16521 -0.00019 0.00000 -0.00132 -0.00134 2.16387 A25 1.74727 -0.00109 0.00000 -0.00025 -0.00025 1.74702 A26 1.97813 0.00023 0.00000 0.00046 0.00044 1.97857 A27 2.27762 -0.00008 0.00000 -0.00066 -0.00066 2.27696 A28 2.11864 0.00099 0.00000 -0.00061 -0.00061 2.11803 A29 1.98820 0.00065 0.00000 -0.00180 -0.00180 1.98641 D1 -0.01472 0.00008 0.00000 -0.00002 -0.00002 -0.01474 D2 3.12855 0.00015 0.00000 -0.00021 -0.00021 3.12834 D3 3.13229 -0.00001 0.00000 -0.00002 -0.00002 3.13227 D4 -0.00763 0.00005 0.00000 -0.00021 -0.00021 -0.00784 D5 0.00203 -0.00006 0.00000 -0.00044 -0.00043 0.00159 D6 -3.13220 -0.00008 0.00000 -0.00042 -0.00042 -3.13262 D7 3.13841 0.00003 0.00000 -0.00044 -0.00044 3.13798 D8 0.00418 0.00001 0.00000 -0.00042 -0.00042 0.00376 D9 0.00214 0.00004 0.00000 0.00083 0.00083 0.00296 D10 3.01969 0.00031 0.00000 0.00154 0.00154 3.02124 D11 -3.14106 -0.00002 0.00000 0.00101 0.00101 -3.14005 D12 -0.12350 0.00025 0.00000 0.00172 0.00172 -0.12178 D13 0.02175 -0.00019 0.00000 -0.00116 -0.00116 0.02059 D14 3.03841 0.00000 0.00000 0.00049 0.00049 3.03890 D15 -2.99426 -0.00042 0.00000 -0.00195 -0.00195 -2.99621 D16 0.02240 -0.00023 0.00000 -0.00030 -0.00030 0.02209 D17 2.79935 -0.00035 0.00000 -0.00117 -0.00117 2.79817 D18 0.04491 0.00012 0.00000 0.00271 0.00271 0.04761 D19 -0.47137 -0.00009 0.00000 -0.00039 -0.00039 -0.47176 D20 3.05738 0.00037 0.00000 0.00349 0.00349 3.06087 D21 -0.03505 0.00021 0.00000 0.00076 0.00076 -0.03429 D22 3.11739 0.00014 0.00000 0.00066 0.00066 3.11804 D23 -3.05247 -0.00006 0.00000 -0.00078 -0.00078 -3.05325 D24 0.09997 -0.00014 0.00000 -0.00089 -0.00089 0.09908 D25 -2.89991 -0.00076 0.00000 -0.00640 -0.00640 -2.90631 D26 -1.03297 -0.00097 0.00000 -0.00404 -0.00403 -1.03700 D27 0.37332 -0.00007 0.00000 0.00342 0.00342 0.37673 D28 0.11374 -0.00053 0.00000 -0.00472 -0.00472 0.10902 D29 1.98068 -0.00075 0.00000 -0.00236 -0.00235 1.97832 D30 -2.89622 0.00016 0.00000 0.00510 0.00510 -2.89112 D31 0.02336 -0.00009 0.00000 0.00004 0.00004 0.02340 D32 -3.12590 -0.00007 0.00000 0.00002 0.00002 -3.12588 D33 -3.12955 -0.00001 0.00000 0.00015 0.00015 -3.12940 D34 0.00437 0.00001 0.00000 0.00013 0.00013 0.00451 D35 0.69740 -0.00008 0.00000 0.00035 0.00036 0.69776 D36 2.87427 0.00001 0.00000 0.00134 0.00134 2.87561 D37 -1.78295 0.00006 0.00000 0.00135 0.00135 -1.78160 D38 -2.34585 -0.00009 0.00000 0.00129 0.00129 -2.34456 Item Value Threshold Converged? Maximum Force 0.001660 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.013396 0.001800 NO RMS Displacement 0.004039 0.001200 NO Predicted change in Energy=-1.045618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.538845 -1.120291 -0.272106 2 6 0 1.466044 -1.390089 0.508770 3 6 0 0.507534 -0.351648 0.877672 4 6 0 0.743333 0.997031 0.370010 5 6 0 1.901653 1.214387 -0.491032 6 6 0 2.764692 0.214584 -0.787412 7 1 0 -1.222820 0.051525 2.110444 8 1 0 3.258151 -1.894486 -0.539624 9 1 0 1.280939 -2.393480 0.891071 10 6 0 -0.645747 -0.675646 1.551300 11 6 0 -0.170071 1.996157 0.571244 12 1 0 2.047671 2.223217 -0.878129 13 1 0 3.636922 0.376191 -1.417040 14 1 0 -0.126995 2.935116 0.032717 15 16 0 -2.062249 -0.332337 -0.263266 16 8 0 -1.797498 1.088742 -0.400044 17 8 0 -1.799086 -1.412680 -1.155854 18 1 0 -0.917478 1.984946 1.357119 19 1 0 -0.849966 -1.692752 1.861227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354053 0.000000 3 C 2.457443 1.460544 0.000000 4 C 2.849426 2.497980 1.460225 0.000000 5 C 2.429952 2.823589 2.503874 1.459570 0.000000 6 C 1.448599 2.437530 2.861449 2.457182 1.353619 7 H 4.604326 3.445808 2.162498 2.790851 4.228742 8 H 1.090112 2.136632 3.457596 3.938605 3.392276 9 H 2.134554 1.089593 2.183441 3.472188 3.913081 10 C 3.696504 2.461088 1.374338 2.474436 3.772611 11 C 4.214464 3.761307 2.462769 1.368595 2.455939 12 H 3.433302 3.913791 3.476318 2.182357 1.090368 13 H 2.180850 3.397235 3.948231 3.457145 2.138042 14 H 4.862710 4.633767 3.452447 2.151142 2.711205 15 S 4.668085 3.763473 2.811743 3.168525 4.261074 16 O 4.868272 4.197768 3.003407 2.656543 3.702403 17 O 4.436682 3.665045 3.252924 3.820846 4.586822 18 H 4.923722 4.218024 2.778524 2.169943 3.457878 19 H 4.045104 2.699009 2.146800 3.463707 4.642843 6 7 8 9 10 6 C 0.000000 7 H 4.931978 0.000000 8 H 2.180155 5.557780 0.000000 9 H 3.438144 3.705904 2.491034 0.000000 10 C 4.230033 1.083713 4.593250 2.664390 0.000000 11 C 3.692260 2.694255 5.303190 4.634288 2.885360 12 H 2.134702 4.933956 4.305266 5.003183 4.643278 13 H 1.087811 6.013788 2.463595 4.306869 5.315887 14 H 4.054104 3.719258 5.925524 5.577902 3.951303 15 S 4.886022 2.546859 5.551877 4.093618 2.327443 16 O 4.661308 2.776441 5.871858 4.823860 2.871818 17 O 4.859199 3.625559 5.117374 3.826019 3.033495 18 H 4.614279 2.097343 6.006954 4.921468 2.681472 19 H 4.870213 1.801008 4.762500 2.443968 1.082712 11 12 13 14 15 11 C 0.000000 12 H 2.659064 0.000000 13 H 4.590290 2.495525 0.000000 14 H 1.083288 2.462847 4.776711 0.000000 15 S 3.114262 4.878561 5.857795 3.809076 0.000000 16 O 2.101267 4.037441 5.574490 2.527243 1.451987 17 O 4.154122 5.300417 5.728740 4.807485 1.425871 18 H 1.084593 3.720916 5.570154 1.811554 3.050566 19 H 3.966656 5.588845 5.929564 5.028250 2.798898 16 17 18 19 16 O 0.000000 17 O 2.613114 0.000000 18 H 2.159917 4.316958 0.000000 19 H 3.707812 3.175224 3.712701 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 2.516805 -1.169222 -0.231961 2 6 0 1.429657 -1.401580 0.541072 3 6 0 0.490430 -0.335961 0.880921 4 6 0 0.761783 0.998085 0.352768 5 6 0 1.934148 1.174732 -0.498525 6 6 0 2.777988 0.151111 -0.767633 7 1 0 -1.244129 0.126798 2.086557 8 1 0 3.221650 -1.963650 -0.477767 9 1 0 1.218052 -2.393791 0.938505 10 6 0 -0.677185 -0.622605 1.546739 11 6 0 -0.131363 2.020470 0.526183 12 1 0 2.106853 2.173156 -0.901297 13 1 0 3.660540 0.282393 -1.389888 14 1 0 -0.061439 2.948665 -0.027963 15 16 0 -2.065448 -0.280039 -0.289661 16 8 0 -1.767665 1.132244 -0.447928 17 8 0 -1.816463 -1.381404 -1.160356 18 1 0 -0.887523 2.039514 1.303486 19 1 0 -0.907400 -1.629373 1.871832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573783 0.8106332 0.6889995 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 341.0603161649 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\pk1615\Desktop\Gaussian files\tutorial part 3\xylene opt TS pm6 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001487 -0.000542 -0.000992 Ang= -0.21 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) = -0.540791468950E-02 A.U. after 13 cycles NFock= 12 Conv=0.57D-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 -0.000007683 -0.000008702 0.000007492 2 6 0.000011417 -0.000010199 -0.000013464 3 6 -0.000088663 -0.000019343 -0.000002557 4 6 -0.000015938 0.000071059 0.000024811 5 6 0.000007881 -0.000008091 -0.000012440 6 6 -0.000004487 0.000013080 -0.000000433 7 1 -0.000026326 -0.000017875 -0.000042705 8 1 0.000000279 0.000000029 0.000000257 9 1 0.000000872 0.000000950 0.000001993 10 6 0.000037323 0.000025401 -0.000032195 11 6 -0.000003872 -0.000013308 -0.000006407 12 1 0.000000224 -0.000000072 -0.000000424 13 1 0.000000321 0.000000327 0.000000135 14 1 0.000011725 -0.000015250 -0.000010872 15 16 0.000086004 0.000011161 0.000078434 16 8 0.000022721 -0.000065896 0.000048538 17 8 -0.000001624 0.000012888 0.000022455 18 1 0.000007158 0.000001974 -0.000012083 19 1 -0.000037332 0.000021867 -0.000050536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088663 RMS 0.000029039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372309 RMS 0.000081553 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 --- -0.07965 0.00614 0.00784 0.00872 0.01096 Eigenvalues --- 0.01573 0.01685 0.01952 0.02264 0.02300 Eigenvalues --- 0.02555 0.02697 0.02859 0.03041 0.03231 Eigenvalues --- 0.03524 0.06313 0.07580 0.07978 0.08552 Eigenvalues --- 0.09491 0.10308 0.10796 0.10941 0.11155 Eigenvalues --- 0.11256 0.13685 0.14813 0.14980 0.16476 Eigenvalues --- 0.19042 0.22817 0.25064 0.26258 0.26351 Eigenvalues --- 0.26814 0.27196 0.27483 0.28013 0.28062 Eigenvalues --- 0.29643 0.40414 0.41468 0.43298 0.45901 Eigenvalues --- 0.49252 0.58284 0.64057 0.67146 0.70663 Eigenvalues --- 0.82765 Eigenvectors required to have negative eigenvalues: R16 D27 D30 D19 D17 1 -0.70311 0.29594 0.26328 -0.25209 -0.18995 R18 R20 R7 A27 R6 1 0.18011 -0.15612 0.14053 -0.12550 -0.11926 RFO step: Lambda0=6.270088978D-07 Lambda=-1.28100266D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00090405 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000008 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 2.73746 0.00002 0.00000 0.00006 0.00006 2.73752 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76003 0.00001 0.00000 0.00007 0.00007 2.76010 R5 2.05903 0.00000 0.00000 0.00001 0.00001 2.05905 R6 2.75942 -0.00004 0.00000 0.00018 0.00018 2.75961 R7 2.59712 -0.00005 0.00000 -0.00008 -0.00008 2.59704 R8 2.75819 0.00000 0.00000 0.00015 0.00015 2.75834 R9 2.58627 -0.00011 0.00000 -0.00026 -0.00026 2.58601 R10 2.55797 0.00000 0.00000 -0.00007 -0.00007 2.55790 R11 2.06050 0.00000 0.00000 0.00001 0.00001 2.06050 R12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 R13 2.04792 -0.00002 0.00000 0.00002 0.00002 2.04794 R14 2.04603 -0.00003 0.00000 -0.00001 -0.00001 2.04602 R15 2.04712 -0.00001 0.00000 -0.00002 -0.00002 2.04710 R16 3.97082 -0.00011 0.00000 0.00291 0.00291 3.97373 R17 2.04958 -0.00001 0.00000 -0.00010 -0.00010 2.04949 R18 2.74386 -0.00003 0.00000 -0.00028 -0.00028 2.74358 R19 2.69451 -0.00002 0.00000 0.00001 0.00001 2.69452 R20 4.08165 -0.00003 0.00000 -0.00003 -0.00003 4.08162 A1 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A2 2.12093 0.00000 0.00000 0.00003 0.00003 2.12096 A3 2.05361 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12228 -0.00002 0.00000 0.00005 0.00005 2.12232 A5 2.11815 0.00001 0.00000 0.00000 0.00000 2.11814 A6 2.04276 0.00001 0.00000 -0.00004 -0.00004 2.04272 A7 2.05206 0.00001 0.00000 -0.00001 -0.00001 2.05205 A8 2.10237 0.00006 0.00000 -0.00013 -0.00013 2.10225 A9 2.12193 -0.00008 0.00000 0.00014 0.00014 2.12207 A10 2.06098 0.00002 0.00000 -0.00011 -0.00011 2.06087 A11 2.11225 -0.00016 0.00000 0.00018 0.00018 2.11243 A12 2.10328 0.00014 0.00000 -0.00011 -0.00011 2.10318 A13 2.12370 -0.00002 0.00000 0.00007 0.00007 2.12376 A14 2.04148 0.00001 0.00000 -0.00006 -0.00006 2.04141 A15 2.11796 0.00001 0.00000 0.00000 0.00000 2.11796 A16 2.09825 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 2.14308 0.00002 0.00000 0.00009 0.00009 2.14317 A20 2.11770 0.00002 0.00000 0.00014 0.00014 2.11784 A21 1.96298 -0.00002 0.00000 0.00001 0.00001 1.96300 A22 2.13310 0.00000 0.00000 -0.00014 -0.00014 2.13296 A23 1.70487 -0.00037 0.00000 -0.00060 -0.00060 1.70427 A24 2.16387 0.00005 0.00000 0.00028 0.00028 2.16414 A25 1.74702 0.00029 0.00000 0.00089 0.00089 1.74791 A26 1.97857 -0.00004 0.00000 0.00001 0.00001 1.97858 A27 2.27696 0.00002 0.00000 0.00016 0.00016 2.27712 A28 2.11803 -0.00022 0.00000 0.00018 0.00018 2.11821 A29 1.98641 -0.00015 0.00000 0.00056 0.00056 1.98697 D1 -0.01474 -0.00002 0.00000 0.00003 0.00003 -0.01471 D2 3.12834 -0.00004 0.00000 0.00008 0.00008 3.12842 D3 3.13227 0.00000 0.00000 0.00001 0.00001 3.13228 D4 -0.00784 -0.00001 0.00000 0.00006 0.00006 -0.00778 D5 0.00159 0.00002 0.00000 0.00001 0.00001 0.00160 D6 -3.13262 0.00002 0.00000 0.00000 0.00000 -3.13262 D7 3.13798 -0.00001 0.00000 0.00003 0.00003 3.13800 D8 0.00376 0.00000 0.00000 0.00002 0.00002 0.00379 D9 0.00296 -0.00001 0.00000 -0.00002 -0.00002 0.00295 D10 3.02124 -0.00008 0.00000 0.00004 0.00004 3.02128 D11 -3.14005 0.00001 0.00000 -0.00006 -0.00006 -3.14012 D12 -0.12178 -0.00006 0.00000 -0.00001 -0.00001 -0.12179 D13 0.02059 0.00005 0.00000 -0.00003 -0.00003 0.02056 D14 3.03890 0.00000 0.00000 -0.00032 -0.00032 3.03858 D15 -2.99621 0.00010 0.00000 -0.00007 -0.00007 -2.99628 D16 0.02209 0.00006 0.00000 -0.00036 -0.00036 0.02173 D17 2.79817 0.00007 0.00000 0.00032 0.00032 2.79849 D18 0.04761 -0.00002 0.00000 -0.00046 -0.00046 0.04716 D19 -0.47176 0.00001 0.00000 0.00037 0.00037 -0.47139 D20 3.06087 -0.00008 0.00000 -0.00041 -0.00041 3.06046 D21 -0.03429 -0.00005 0.00000 0.00007 0.00007 -0.03422 D22 3.11804 -0.00003 0.00000 0.00005 0.00005 3.11809 D23 -3.05325 0.00002 0.00000 0.00033 0.00033 -3.05292 D24 0.09908 0.00003 0.00000 0.00032 0.00032 0.09940 D25 -2.90631 0.00015 0.00000 0.00060 0.00060 -2.90571 D26 -1.03700 0.00025 0.00000 0.00122 0.00122 -1.03578 D27 0.37673 0.00005 0.00000 -0.00073 -0.00073 0.37600 D28 0.10902 0.00010 0.00000 0.00030 0.00030 0.10932 D29 1.97832 0.00020 0.00000 0.00093 0.00093 1.97925 D30 -2.89112 -0.00001 0.00000 -0.00103 -0.00103 -2.89215 D31 0.02340 0.00002 0.00000 -0.00005 -0.00005 0.02334 D32 -3.12588 0.00002 0.00000 -0.00005 -0.00005 -3.12592 D33 -3.12940 0.00000 0.00000 -0.00004 -0.00004 -3.12944 D34 0.00451 0.00000 0.00000 -0.00003 -0.00003 0.00448 D35 0.69776 0.00003 0.00000 -0.00040 -0.00040 0.69736 D36 2.87561 0.00000 0.00000 -0.00048 -0.00048 2.87513 D37 -1.78160 -0.00001 0.00000 0.00001 0.00001 -1.78159 D38 -2.34456 0.00002 0.00000 0.00000 0.00000 -2.34457 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.003127 0.001800 NO RMS Displacement 0.000904 0.001200 YES Predicted change in Energy=-3.269930D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.538556 -1.120239 -0.272432 2 6 0 1.465645 -1.389946 0.508281 3 6 0 0.507369 -0.351348 0.877491 4 6 0 0.743586 0.997529 0.370272 5 6 0 1.902143 1.214730 -0.490625 6 6 0 2.764850 0.214771 -0.787286 7 1 0 -1.223125 0.051631 2.110173 8 1 0 3.257654 -1.894553 -0.540165 9 1 0 1.280239 -2.393397 0.890299 10 6 0 -0.645925 -0.675416 1.550972 11 6 0 -0.169486 1.996802 0.571325 12 1 0 2.048530 2.223651 -0.877355 13 1 0 3.637175 0.376292 -1.416815 14 1 0 -0.126087 2.935590 0.032546 15 16 0 -2.062073 -0.333635 -0.262224 16 8 0 -1.797991 1.087360 -0.399592 17 8 0 -1.798868 -1.414335 -1.154376 18 1 0 -0.917703 1.985632 1.356361 19 1 0 -0.850618 -1.692630 1.860215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354028 0.000000 3 C 2.457486 1.460580 0.000000 4 C 2.849548 2.498089 1.460321 0.000000 5 C 2.429961 2.823593 2.503944 1.459649 0.000000 6 C 1.448633 2.437528 2.861502 2.457266 1.353583 7 H 4.604381 3.445821 2.162523 2.791045 4.228978 8 H 1.090113 2.136624 3.457643 3.938727 3.392271 9 H 2.134534 1.089600 2.183451 3.472291 3.913093 10 C 3.696429 2.460993 1.374294 2.474578 3.772721 11 C 4.214423 3.761342 2.462860 1.368456 2.455815 12 H 3.433316 3.913799 3.476389 2.182390 1.090372 13 H 2.180867 3.397224 3.948289 3.457235 2.138023 14 H 4.862415 4.633594 3.452414 2.150924 2.710864 15 S 4.667401 3.762216 2.810925 3.169191 4.261996 16 O 4.867782 4.196737 3.002584 2.657137 3.703445 17 O 4.435939 3.663614 3.252254 3.821742 4.588031 18 H 4.923934 4.218307 2.778780 2.169931 3.457915 19 H 4.045035 2.698966 2.146837 3.463866 4.642939 6 7 8 9 10 6 C 0.000000 7 H 4.932122 0.000000 8 H 2.180178 5.557814 0.000000 9 H 3.438154 3.705818 2.491032 0.000000 10 C 4.230044 1.083726 4.593156 2.664218 0.000000 11 C 3.692125 2.694791 5.303145 4.634361 2.885732 12 H 2.134672 4.934240 4.305262 5.003199 4.643431 13 H 1.087817 6.013947 2.463592 4.306866 5.315900 14 H 4.053701 3.719845 5.925199 5.577777 3.951609 15 S 4.886268 2.545689 5.550965 4.091696 2.325934 16 O 4.661677 2.775271 5.871211 4.822343 2.870424 17 O 4.859656 3.624613 5.116276 3.823632 3.032192 18 H 4.614365 2.098065 6.007183 4.921794 2.681960 19 H 4.870220 1.801023 4.762404 2.443842 1.082707 11 12 13 14 15 11 C 0.000000 12 H 2.658897 0.000000 13 H 4.590145 2.495505 0.000000 14 H 1.083277 2.462465 4.776274 0.000000 15 S 3.115706 4.880077 5.858199 3.810874 0.000000 16 O 2.102806 4.039200 5.575069 2.529419 1.451839 17 O 4.155573 5.302278 5.729379 4.809244 1.425876 18 H 1.084543 3.720843 5.570223 1.811508 3.050966 19 H 3.966999 5.588971 5.929557 5.028492 2.796290 16 17 18 19 16 O 0.000000 17 O 2.613078 0.000000 18 H 2.159900 4.317409 0.000000 19 H 3.705750 3.172441 3.713216 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 2.515727 -1.170780 -0.231212 2 6 0 1.428067 -1.401862 0.541437 3 6 0 0.489735 -0.335234 0.880748 4 6 0 0.762631 0.998538 0.352430 5 6 0 1.935619 1.173740 -0.498439 6 6 0 2.778472 0.149219 -0.767034 7 1 0 -1.245008 0.129209 2.085515 8 1 0 3.219869 -1.965962 -0.476600 9 1 0 1.215325 -2.393772 0.939035 10 6 0 -0.678307 -0.620763 1.546206 11 6 0 -0.129496 2.021793 0.524856 12 1 0 2.109534 2.171919 -0.901306 13 1 0 3.661403 0.279455 -1.388980 14 1 0 -0.058409 2.949465 -0.029996 15 16 0 -2.065447 -0.279663 -0.289403 16 8 0 -1.767262 1.132244 -0.448908 17 8 0 -1.816956 -1.382010 -1.159004 18 1 0 -0.886683 2.041829 1.301064 19 1 0 -0.909815 -1.627304 1.871063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574918 0.8107634 0.6889053 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 341.0635769269 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\pk1615\Desktop\Gaussian files\tutorial part 3\xylene opt TS pm6 endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000351 0.000072 0.000263 Ang= 0.05 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) = -0.540825025314E-02 A.U. after 13 cycles NFock= 12 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 0.000000397 0.000000880 -0.000000010 2 6 -0.000000518 -0.000000481 -0.000000072 3 6 -0.000003256 0.000000048 -0.000002641 4 6 0.000007563 -0.000001322 0.000003334 5 6 -0.000001491 0.000000609 0.000001868 6 6 0.000000387 -0.000001216 -0.000000099 7 1 -0.000000583 -0.000001644 -0.000002489 8 1 -0.000000089 -0.000000048 -0.000000059 9 1 -0.000000297 -0.000000037 -0.000000498 10 6 -0.000001576 0.000003327 -0.000003811 11 6 -0.000021847 -0.000005202 -0.000012909 12 1 0.000000062 -0.000000106 -0.000000123 13 1 0.000000009 0.000000100 0.000000231 14 1 0.000007569 0.000002894 0.000002297 15 16 0.000006144 -0.000008431 0.000007685 16 8 0.000004860 0.000008082 0.000005488 17 8 0.000000507 0.000001124 0.000002079 18 1 0.000003152 -0.000000554 0.000001916 19 1 -0.000000992 0.000001979 -0.000002187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021847 RMS 0.000004575 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 0.000026241 RMS 0.000006520 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 --- -0.06939 0.00541 0.00765 0.00872 0.01092 Eigenvalues --- 0.01503 0.01710 0.01935 0.02258 0.02289 Eigenvalues --- 0.02503 0.02699 0.02803 0.03041 0.03132 Eigenvalues --- 0.03516 0.06294 0.07590 0.07961 0.08551 Eigenvalues --- 0.09498 0.10308 0.10796 0.10941 0.11155 Eigenvalues --- 0.11256 0.13686 0.14813 0.14975 0.16476 Eigenvalues --- 0.19040 0.22674 0.24983 0.26258 0.26349 Eigenvalues --- 0.26810 0.27193 0.27482 0.28010 0.28061 Eigenvalues --- 0.29597 0.40410 0.41477 0.43286 0.45896 Eigenvalues --- 0.49281 0.58354 0.64057 0.67145 0.70665 Eigenvalues --- 0.82953 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.66174 -0.28630 0.28553 0.26387 -0.22313 R18 R20 D18 R7 A27 1 0.18128 -0.15794 0.14940 0.14432 -0.14258 RFO step: Lambda0=1.140657806D-08 Lambda=-1.36823592D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016926 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75961 -0.00001 0.00000 0.00003 0.00003 2.75964 R7 2.59704 0.00000 0.00000 -0.00003 -0.00003 2.59701 R8 2.75834 0.00000 0.00000 0.00002 0.00002 2.75835 R9 2.58601 0.00000 0.00000 -0.00003 -0.00003 2.58597 R10 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97373 -0.00001 0.00000 0.00043 0.00043 3.97416 R17 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R18 2.74358 0.00001 0.00000 -0.00003 -0.00003 2.74354 R19 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 R20 4.08162 0.00000 0.00000 -0.00008 -0.00008 4.08154 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04272 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10225 0.00001 0.00000 -0.00001 -0.00001 2.10224 A9 2.12207 -0.00001 0.00000 0.00002 0.00002 2.12208 A10 2.06087 0.00000 0.00000 -0.00001 -0.00001 2.06087 A11 2.11243 -0.00001 0.00000 0.00001 0.00001 2.11244 A12 2.10318 0.00001 0.00000 0.00000 0.00000 2.10318 A13 2.12376 0.00000 0.00000 0.00001 0.00001 2.12377 A14 2.04141 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14317 0.00000 0.00000 0.00002 0.00002 2.14319 A20 2.11784 0.00000 0.00000 0.00002 0.00002 2.11786 A21 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A22 2.13296 0.00000 0.00000 -0.00003 -0.00003 2.13293 A23 1.70427 -0.00003 0.00000 0.00000 0.00000 1.70427 A24 2.16414 0.00000 0.00000 0.00001 0.00001 2.16416 A25 1.74791 0.00003 0.00000 0.00029 0.00029 1.74820 A26 1.97858 0.00000 0.00000 0.00001 0.00001 1.97859 A27 2.27712 0.00000 0.00000 0.00003 0.00003 2.27715 A28 2.11821 -0.00002 0.00000 -0.00004 -0.00004 2.11817 A29 1.98697 -0.00002 0.00000 0.00001 0.00001 1.98697 D1 -0.01471 0.00000 0.00000 -0.00002 -0.00002 -0.01472 D2 3.12842 0.00000 0.00000 -0.00003 -0.00003 3.12839 D3 3.13228 0.00000 0.00000 -0.00001 -0.00001 3.13227 D4 -0.00778 0.00000 0.00000 -0.00002 -0.00002 -0.00780 D5 0.00160 0.00000 0.00000 -0.00006 -0.00006 0.00154 D6 -3.13262 0.00000 0.00000 -0.00005 -0.00005 -3.13267 D7 3.13800 0.00000 0.00000 -0.00007 -0.00007 3.13794 D8 0.00379 0.00000 0.00000 -0.00006 -0.00006 0.00372 D9 0.00295 0.00000 0.00000 0.00013 0.00013 0.00307 D10 3.02128 0.00000 0.00000 0.00019 0.00019 3.02147 D11 -3.14012 0.00000 0.00000 0.00013 0.00013 -3.13998 D12 -0.12179 0.00000 0.00000 0.00020 0.00020 -0.12159 D13 0.02056 0.00000 0.00000 -0.00016 -0.00016 0.02040 D14 3.03858 0.00000 0.00000 -0.00014 -0.00014 3.03844 D15 -2.99628 0.00001 0.00000 -0.00022 -0.00022 -2.99651 D16 0.02173 0.00000 0.00000 -0.00020 -0.00020 0.02153 D17 2.79849 0.00000 0.00000 0.00015 0.00015 2.79864 D18 0.04716 0.00000 0.00000 0.00001 0.00001 0.04716 D19 -0.47139 0.00000 0.00000 0.00022 0.00022 -0.47117 D20 3.06046 0.00000 0.00000 0.00007 0.00007 3.06053 D21 -0.03422 0.00000 0.00000 0.00009 0.00009 -0.03413 D22 3.11809 0.00000 0.00000 0.00009 0.00009 3.11818 D23 -3.05292 0.00000 0.00000 0.00007 0.00007 -3.05285 D24 0.09940 0.00000 0.00000 0.00006 0.00006 0.09946 D25 -2.90571 0.00001 0.00000 -0.00018 -0.00018 -2.90590 D26 -1.03578 0.00002 0.00000 0.00016 0.00016 -1.03562 D27 0.37600 0.00001 0.00000 -0.00012 -0.00012 0.37588 D28 0.10932 0.00000 0.00000 -0.00016 -0.00016 0.10916 D29 1.97925 0.00002 0.00000 0.00019 0.00019 1.97944 D30 -2.89215 0.00000 0.00000 -0.00009 -0.00009 -2.89225 D31 0.02334 0.00000 0.00000 0.00002 0.00002 0.02336 D32 -3.12592 0.00000 0.00000 0.00001 0.00001 -3.12591 D33 -3.12944 0.00000 0.00000 0.00002 0.00002 -3.12941 D34 0.00448 0.00000 0.00000 0.00002 0.00002 0.00450 D35 0.69736 0.00000 0.00000 -0.00007 -0.00007 0.69729 D36 2.87513 0.00000 0.00000 -0.00002 -0.00002 2.87511 D37 -1.78159 0.00000 0.00000 0.00005 0.00005 -1.78154 D38 -2.34457 0.00000 0.00000 0.00006 0.00006 -2.34450 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000515 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-1.137880D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -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(10,19) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,16) 2.1028 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4259 -DE/DX = 0.0 ! ! R20 R(16,18) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.522 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6623 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6002 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.039 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5738 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.45 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5854 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0794 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0332 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5033 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6827 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9643 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.35 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2219 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8902 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7946 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.3434 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4715 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2096 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6477 -DE/DX = 0.0 ! ! A24 A(4,11,18) 123.9964 -DE/DX = 0.0 ! ! A25 A(14,11,16) 100.1477 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3642 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4694 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.3646 -DE/DX = 0.0 ! ! A29 A(15,16,18) 113.8449 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8426 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2452 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4662 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.446 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0916 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4858 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7944 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.217 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1688 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1064 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9154 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9778 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1782 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0977 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6743 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2452 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3418 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 2.7018 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -27.0087 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 175.3514 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9607 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6536 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9193 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.695 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.485 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -59.3459 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 21.5433 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2636 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 113.4026 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.7081 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3376 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1023 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3036 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2566 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 39.9556 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 164.7326 -DE/DX = 0.0 ! ! D37 D(17,15,16,11) -102.0776 -DE/DX = 0.0 ! ! D38 D(17,15,16,18) -134.3337 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.538556 -1.120239 -0.272432 2 6 0 1.465645 -1.389946 0.508281 3 6 0 0.507369 -0.351348 0.877491 4 6 0 0.743586 0.997529 0.370272 5 6 0 1.902143 1.214730 -0.490625 6 6 0 2.764850 0.214771 -0.787286 7 1 0 -1.223125 0.051631 2.110173 8 1 0 3.257654 -1.894553 -0.540165 9 1 0 1.280239 -2.393397 0.890299 10 6 0 -0.645925 -0.675416 1.550972 11 6 0 -0.169486 1.996802 0.571325 12 1 0 2.048530 2.223651 -0.877355 13 1 0 3.637175 0.376292 -1.416815 14 1 0 -0.126087 2.935590 0.032546 15 16 0 -2.062073 -0.333635 -0.262224 16 8 0 -1.797991 1.087360 -0.399592 17 8 0 -1.798868 -1.414335 -1.154376 18 1 0 -0.917703 1.985632 1.356361 19 1 0 -0.850618 -1.692630 1.860215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354028 0.000000 3 C 2.457486 1.460580 0.000000 4 C 2.849548 2.498089 1.460321 0.000000 5 C 2.429961 2.823593 2.503944 1.459649 0.000000 6 C 1.448633 2.437528 2.861502 2.457266 1.353583 7 H 4.604381 3.445821 2.162523 2.791045 4.228978 8 H 1.090113 2.136624 3.457643 3.938727 3.392271 9 H 2.134534 1.089600 2.183451 3.472291 3.913093 10 C 3.696429 2.460993 1.374294 2.474578 3.772721 11 C 4.214423 3.761342 2.462860 1.368456 2.455815 12 H 3.433316 3.913799 3.476389 2.182390 1.090372 13 H 2.180867 3.397224 3.948289 3.457235 2.138023 14 H 4.862415 4.633594 3.452414 2.150924 2.710864 15 S 4.667401 3.762216 2.810925 3.169191 4.261996 16 O 4.867782 4.196737 3.002584 2.657137 3.703445 17 O 4.435939 3.663614 3.252254 3.821742 4.588031 18 H 4.923934 4.218307 2.778780 2.169931 3.457915 19 H 4.045035 2.698966 2.146837 3.463866 4.642939 6 7 8 9 10 6 C 0.000000 7 H 4.932122 0.000000 8 H 2.180178 5.557814 0.000000 9 H 3.438154 3.705818 2.491032 0.000000 10 C 4.230044 1.083726 4.593156 2.664218 0.000000 11 C 3.692125 2.694791 5.303145 4.634361 2.885732 12 H 2.134672 4.934240 4.305262 5.003199 4.643431 13 H 1.087817 6.013947 2.463592 4.306866 5.315900 14 H 4.053701 3.719845 5.925199 5.577777 3.951609 15 S 4.886268 2.545689 5.550965 4.091696 2.325934 16 O 4.661677 2.775271 5.871211 4.822343 2.870424 17 O 4.859656 3.624613 5.116276 3.823632 3.032192 18 H 4.614365 2.098065 6.007183 4.921794 2.681960 19 H 4.870220 1.801023 4.762404 2.443842 1.082707 11 12 13 14 15 11 C 0.000000 12 H 2.658897 0.000000 13 H 4.590145 2.495505 0.000000 14 H 1.083277 2.462465 4.776274 0.000000 15 S 3.115706 4.880077 5.858199 3.810874 0.000000 16 O 2.102806 4.039200 5.575069 2.529419 1.451839 17 O 4.155573 5.302278 5.729379 4.809244 1.425876 18 H 1.084543 3.720843 5.570223 1.811508 3.050966 19 H 3.966999 5.588971 5.929557 5.028492 2.796290 16 17 18 19 16 O 0.000000 17 O 2.613078 0.000000 18 H 2.159900 4.317409 0.000000 19 H 3.705750 3.172441 3.713216 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 2.515727 -1.170780 -0.231212 2 6 0 1.428067 -1.401862 0.541437 3 6 0 0.489735 -0.335234 0.880748 4 6 0 0.762631 0.998538 0.352430 5 6 0 1.935619 1.173740 -0.498439 6 6 0 2.778472 0.149219 -0.767034 7 1 0 -1.245008 0.129209 2.085515 8 1 0 3.219869 -1.965962 -0.476600 9 1 0 1.215325 -2.393772 0.939035 10 6 0 -0.678307 -0.620763 1.546206 11 6 0 -0.129496 2.021793 0.524856 12 1 0 2.109534 2.171919 -0.901306 13 1 0 3.661403 0.279455 -1.388980 14 1 0 -0.058409 2.949465 -0.029996 15 16 0 -2.065447 -0.279663 -0.289403 16 8 0 -1.767262 1.132244 -0.448908 17 8 0 -1.816956 -1.382010 -1.159004 18 1 0 -0.886683 2.041829 1.301064 19 1 0 -0.909815 -1.627304 1.871063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574918 0.8107634 0.6889053 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01589 -0.98976 1 1 C 1S 0.01744 0.28018 -0.16937 0.37493 -0.15795 2 1PX -0.00948 -0.07615 0.03873 -0.01537 0.08768 3 1PY 0.00541 0.07246 -0.03900 0.06648 0.07890 4 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07870 5 2 C 1S 0.03678 0.30298 -0.16233 0.15003 -0.36708 6 1PX -0.01454 0.00722 -0.01903 0.15421 0.04004 7 1PY 0.01570 0.10459 -0.04556 -0.00649 -0.01963 8 1PZ 0.00064 -0.03300 0.02464 -0.09604 -0.01962 9 3 C 1S 0.09723 0.38046 -0.12678 -0.27196 -0.30999 10 1PX -0.03425 0.03685 -0.04714 0.15042 0.04021 11 1PY 0.00677 0.03572 0.01151 -0.08261 0.18563 12 1PZ -0.00917 -0.04393 0.02570 -0.06011 -0.06058 13 4 C 1S 0.06818 0.38382 -0.10969 -0.27892 0.29204 14 1PX -0.02353 0.01062 -0.04871 0.16612 0.03748 15 1PY -0.01771 -0.05940 0.03623 -0.04586 0.19156 16 1PZ 0.00482 -0.00586 0.01388 -0.08310 -0.08856 17 5 C 1S 0.02354 0.30724 -0.15147 0.14485 0.38241 18 1PX -0.01036 -0.03227 -0.00480 0.13182 -0.03103 19 1PY -0.00767 -0.09033 0.05329 -0.10974 0.01347 20 1PZ 0.00674 0.04647 -0.01384 -0.05439 0.01745 21 6 C 1S 0.01505 0.27693 -0.16403 0.36624 0.17677 22 1PX -0.00851 -0.09259 0.04629 -0.03900 -0.04931 23 1PY -0.00031 -0.00295 0.00636 -0.04771 0.13497 24 1PZ 0.00494 0.06169 -0.03271 0.03948 -0.00471 25 7 H 1S 0.04545 0.07305 0.00803 -0.13945 -0.09545 26 8 H 1S 0.00366 0.08044 -0.05200 0.14334 -0.06410 27 9 H 1S 0.01326 0.09188 -0.05033 0.03755 -0.16769 28 10 C 1S 0.09884 0.18262 -0.02666 -0.30865 -0.30688 29 1PX -0.00115 0.08344 -0.03499 -0.07195 -0.09604 30 1PY 0.01571 0.03646 0.01516 -0.05436 0.02751 31 1PZ -0.04585 -0.04853 0.01270 0.04139 0.04128 32 11 C 1S 0.04406 0.20569 -0.00361 -0.33850 0.31395 33 1PX -0.00053 0.05322 -0.03963 -0.04412 0.08908 34 1PY -0.02948 -0.08543 0.00444 0.08566 -0.03167 35 1PZ -0.00118 -0.00997 0.00107 -0.01454 -0.04009 36 12 H 1S 0.00664 0.09597 -0.04540 0.03480 0.17745 37 13 H 1S 0.00299 0.07872 -0.04975 0.13846 0.07088 38 14 H 1S 0.01078 0.06885 -0.00173 -0.11760 0.14624 39 15 S 1S 0.62511 -0.05900 0.05843 0.03922 -0.00587 40 1PX 0.12198 0.02338 0.01398 -0.03445 -0.01738 41 1PY 0.01080 0.16724 0.42118 0.08144 -0.00053 42 1PZ -0.18347 0.09982 0.09839 -0.05421 -0.04740 43 1D 0 -0.02557 -0.00853 -0.03373 -0.01125 -0.00118 44 1D+1 -0.01121 0.00766 0.00702 -0.00484 -0.00459 45 1D-1 0.04963 -0.02977 -0.05369 -0.00610 0.00755 46 1D+2 -0.08188 0.00794 -0.02463 -0.01971 -0.00525 47 1D-2 0.00388 0.01390 0.03385 0.00481 0.00161 48 16 O 1S 0.39510 0.16921 0.59367 0.15449 0.03066 49 1PX -0.02485 0.01492 -0.04287 -0.05876 0.02200 50 1PY -0.23576 -0.03172 -0.17858 -0.06511 0.01468 51 1PZ 0.00744 0.03343 0.04026 -0.03087 0.00264 52 17 O 1S 0.47509 -0.28192 -0.47890 -0.02380 0.05897 53 1PX -0.02957 0.02665 0.03269 -0.00838 -0.00905 54 1PY 0.22479 -0.07527 -0.09052 0.00981 0.01409 55 1PZ 0.14910 -0.05983 -0.10118 -0.01354 -0.00149 56 18 H 1S 0.02620 0.08192 0.01765 -0.15046 0.09581 57 19 H 1S 0.03501 0.05693 -0.01691 -0.10551 -0.14018 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 1 1 C 1S 0.30190 0.27567 0.10345 -0.14673 0.19184 2 1PX -0.08460 0.16800 0.14112 -0.00150 0.04889 3 1PY 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-0.20568 -0.15396 -0.22695 0.06316 -0.09171 24 1PZ 0.03406 -0.03767 0.02127 -0.05287 0.07416 25 7 H 1S -0.13515 0.20958 -0.07439 -0.10494 0.18002 26 8 H 1S 0.15054 0.18169 0.05573 -0.11079 0.16355 27 9 H 1S 0.11608 -0.07447 -0.25269 0.02456 -0.06670 28 10 C 1S -0.33199 0.31793 -0.16510 -0.09026 0.23977 29 1PX -0.02961 -0.09549 0.07810 0.16669 -0.10617 30 1PY 0.00326 0.02337 0.14303 -0.01673 0.00498 31 1PZ 0.01045 0.05888 -0.08025 -0.02334 0.13810 32 11 C 1S 0.36731 0.27444 -0.15001 0.12072 -0.20913 33 1PX 0.01725 -0.09134 0.02573 -0.14435 0.10423 34 1PY -0.00271 0.05760 -0.17512 0.07427 -0.11821 35 1PZ -0.00293 0.05003 0.04925 0.02347 -0.07163 36 12 H 1S -0.12568 -0.06555 -0.24986 -0.04255 0.05752 37 13 H 1S -0.12724 0.19354 0.05820 0.12449 -0.15392 38 14 H 1S 0.16778 0.13580 -0.17390 0.08561 -0.13452 39 15 S 1S -0.04024 0.03296 -0.00690 -0.41636 -0.31011 40 1PX -0.01673 0.03054 0.00519 0.01563 0.02093 41 1PY 0.00275 -0.03435 0.01493 -0.00275 -0.00061 42 1PZ -0.05380 0.07897 -0.02596 -0.08777 -0.00340 43 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00133 44 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 45 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 46 1D+2 -0.00409 0.01051 0.00028 -0.00766 -0.00642 47 1D-2 0.00227 -0.00062 0.00223 0.00005 -0.00124 48 16 O 1S 0.05733 -0.05197 -0.03158 0.41805 0.29723 49 1PX 0.03523 0.04909 -0.00432 0.07435 0.01832 50 1PY 0.03718 0.03396 -0.03249 0.25310 0.15717 51 1PZ 0.00897 0.05786 -0.01114 -0.02183 -0.04154 52 17 O 1S 0.06570 -0.01845 -0.00134 0.40033 0.31362 53 1PX -0.00669 0.00849 0.00029 0.03161 0.03585 54 1PY 0.00565 -0.00715 0.00761 -0.14189 -0.15209 55 1PZ -0.01140 0.02218 -0.01046 -0.13652 -0.11189 56 18 H 1S 0.15465 0.19282 -0.06938 0.12472 -0.16432 57 19 H 1S -0.14840 0.15593 -0.17931 -0.06042 0.15028 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 1 1 C 1S 0.03725 -0.02565 0.18476 -0.01433 -0.02109 2 1PX 0.25918 -0.12186 0.10277 -0.04049 0.13821 3 1PY -0.22775 -0.24828 -0.12715 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-0.00512 43 1D 0 -0.00267 -0.00281 0.00172 -0.01160 0.01559 44 1D+1 -0.00336 0.00290 -0.00068 -0.01493 0.01175 45 1D-1 -0.01246 0.01548 0.00857 0.01636 0.06066 46 1D+2 -0.00076 0.00395 0.00909 0.03260 -0.01037 47 1D-2 0.00188 0.00698 -0.00374 0.00078 -0.02736 48 16 O 1S -0.01548 -0.02771 0.00331 0.09497 0.27029 49 1PX -0.02266 0.07667 0.04011 0.45801 -0.05680 50 1PY -0.06263 -0.00540 0.04545 0.12524 0.48181 51 1PZ -0.09598 0.13693 0.01599 0.15936 -0.00977 52 17 O 1S -0.00680 0.05622 -0.05061 -0.08534 -0.25815 53 1PX 0.00313 0.04405 0.01651 0.29468 -0.30343 54 1PY 0.02291 -0.05168 0.05081 -0.00581 0.20707 55 1PZ -0.04022 0.00125 0.03786 0.26847 0.35893 56 18 H 1S -0.19352 0.16451 0.10396 -0.08810 0.09182 57 19 H 1S -0.07796 -0.21222 -0.17339 0.02488 0.06885 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 1 1 C 1S -0.02188 0.03193 0.05397 -0.04948 0.00716 2 1PX 0.17873 -0.23995 -0.09809 -0.12996 0.09948 3 1PY -0.04142 0.11252 0.13239 0.02550 0.33998 4 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-0.01241 0.00823 44 1D+1 0.01744 -0.00049 0.03381 0.02082 -0.01474 45 1D-1 0.01014 0.00270 0.02948 0.00885 0.02580 46 1D+2 -0.04062 0.00251 -0.05451 -0.01554 0.00855 47 1D-2 0.00597 -0.00169 -0.00106 -0.00289 -0.00701 48 16 O 1S -0.08589 0.05090 0.05638 0.05403 0.03583 49 1PX -0.12500 0.02930 -0.23418 -0.11559 0.12703 50 1PY -0.12769 0.06865 0.09115 0.10278 0.05872 51 1PZ 0.40027 -0.05087 0.28490 0.05767 0.02348 52 17 O 1S 0.20926 -0.04081 0.06791 0.02778 -0.06069 53 1PX 0.03620 -0.03002 -0.24966 -0.14114 0.10619 54 1PY -0.37227 0.03595 -0.27035 -0.14060 0.12736 55 1PZ 0.02255 0.05638 0.17380 0.10474 0.08071 56 18 H 1S 0.12421 -0.11245 -0.01211 -0.27505 0.09296 57 19 H 1S 0.00474 0.02794 0.00588 -0.28426 -0.27242 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 1 1 C 1S -0.00162 0.03049 0.00689 0.01487 0.00819 2 1PX 0.11082 0.28663 -0.07789 0.02803 0.05022 3 1PY -0.03923 -0.07549 -0.01382 0.31420 0.07628 4 1PZ 0.32500 -0.08948 -0.24447 -0.01794 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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 0.826410 Mulliken charges: 1 1 C -0.058285 2 C -0.243032 3 C 0.191578 4 C -0.141955 5 C -0.079259 6 C -0.209070 7 H 0.173324 8 H 0.142545 9 H 0.161783 10 C -0.529649 11 C -0.101439 12 H 0.143516 13 H 0.153603 14 H 0.147423 15 S 1.191535 16 O -0.645446 17 O -0.621891 18 H 0.151127 19 H 0.173590 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084260 2 C -0.081249 3 C 0.191578 4 C -0.141955 5 C 0.064257 6 C -0.055467 10 C -0.182735 11 C 0.197111 15 S 1.191535 16 O -0.645446 17 O -0.621891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4332 Y= 1.3981 Z= 2.4957 Tot= 2.8933 N-N= 3.410635769269D+02 E-N=-6.107073836575D+02 KE=-3.438853299559D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166869 -0.910241 2 O -1.097431 -1.073338 3 O -1.081536 -0.901469 4 O -1.015894 -1.014806 5 O -0.989760 -1.004418 6 O -0.902931 -0.910537 7 O -0.846322 -0.860953 8 O -0.773030 -0.778208 9 O -0.746398 -0.663238 10 O -0.713354 -0.678530 11 O -0.633001 -0.623532 12 O -0.610601 -0.581177 13 O -0.591269 -0.608794 14 O -0.564097 -0.457042 15 O -0.542230 -0.411853 16 O -0.534579 -0.438536 17 O -0.527142 -0.524050 18 O -0.517155 -0.439440 19 O -0.510291 -0.510879 20 O -0.496220 -0.483938 21 O -0.478657 -0.444142 22 O -0.454124 -0.442662 23 O -0.439607 -0.332765 24 O -0.433487 -0.429657 25 O -0.424431 -0.287677 26 O -0.399853 -0.381528 27 O -0.378269 -0.372098 28 O -0.341873 -0.293113 29 O -0.310615 -0.335644 30 V -0.035464 -0.293177 31 V -0.008140 -0.172468 32 V 0.022673 -0.138757 33 V 0.031839 -0.272288 34 V 0.045124 -0.197322 35 V 0.093212 -0.224247 36 V 0.104188 -0.046704 37 V 0.140928 -0.216698 38 V 0.143114 -0.210920 39 V 0.158664 -0.229717 40 V 0.169287 -0.198196 41 V 0.181689 -0.213885 42 V 0.187312 -0.207648 43 V 0.193705 -0.211953 44 V 0.206815 -0.223414 45 V 0.208167 -0.236800 46 V 0.212829 -0.253349 47 V 0.214351 -0.248298 48 V 0.214705 -0.242275 49 V 0.223195 -0.221076 50 V 0.224980 -0.220825 51 V 0.226761 -0.233533 52 V 0.233133 -0.242238 53 V 0.284562 -0.064574 54 V 0.294000 -0.120917 55 V 0.300040 -0.096026 56 V 0.305191 -0.103162 57 V 0.335969 -0.038826 Total kinetic energy from orbitals=-3.438853299559D+01 1|1| IMPERIAL COLLEGE-CHWS-289|FTS|RPM6|ZDO|C8H8O2S1|PK1615|05-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,2.5385555987, -1.1202391626,-0.2724321436|C,1.4656454136,-1.3899458028,0.5082810597| C,0.5073693009,-0.3513480194,0.8774913946|C,0.743586428,0.9975286322,0 .3702723992|C,1.9021434631,1.2147299193,-0.4906251667|C,2.7648497633,0 .2147713519,-0.7872859475|H,-1.2231245049,0.0516305933,2.110173421|H,3 .2576542601,-1.8945531202,-0.5401647601|H,1.2802392957,-2.3933972843,0 .8902988613|C,-0.6459252229,-0.6754157265,1.5509722184|C,-0.1694864779 ,1.9968022048,0.571325252|H,2.0485299583,2.2236510106,-0.8773546392|H, 3.6371750666,0.3762915613,-1.4168147953|H,-0.126086997,2.9355899157,0. 0325462892|S,-2.0620726349,-0.3336348347,-0.2622242284|O,-1.7979911971 ,1.0873604247,-0.3995918162|O,-1.7988677631,-1.4143348639,-1.154375779 3|H,-0.9177028006,1.9856317071,1.3563605022|H,-0.85061795,-1.692629506 6,1.8602148787||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD= 4.086e-009|RMSF=4.575e-006|Dipole=0.1694703,0.536256,0.9896649|PG=C01 [X(C8H8O2S1)]||@ THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL 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 Mon Mar 05 14:42:11 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\pk1615\Desktop\Gaussian files\tutorial part 3\xylene opt TS pm6 endo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5385555987,-1.1202391626,-0.2724321436 C,0,1.4656454136,-1.3899458028,0.5082810597 C,0,0.5073693009,-0.3513480194,0.8774913946 C,0,0.743586428,0.9975286322,0.3702723992 C,0,1.9021434631,1.2147299193,-0.4906251667 C,0,2.7648497633,0.2147713519,-0.7872859475 H,0,-1.2231245049,0.0516305933,2.110173421 H,0,3.2576542601,-1.8945531202,-0.5401647601 H,0,1.2802392957,-2.3933972843,0.8902988613 C,0,-0.6459252229,-0.6754157265,1.5509722184 C,0,-0.1694864779,1.9968022048,0.571325252 H,0,2.0485299583,2.2236510106,-0.8773546392 H,0,3.6371750666,0.3762915613,-1.4168147953 H,0,-0.126086997,2.9355899157,0.0325462892 S,0,-2.0620726349,-0.3336348347,-0.2622242284 O,0,-1.7979911971,1.0873604247,-0.3995918162 O,0,-1.7988677631,-1.4143348639,-1.1543757793 H,0,-0.9177028006,1.9856317071,1.3563605022 H,0,-0.85061795,-1.6926295066,1.8602148787 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4596 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(10,19) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.1028 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4259 calculate D2E/DX2 analytically ! ! R20 R(16,18) 2.1599 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.815 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.522 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6623 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6002 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3608 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.039 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5738 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.45 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5854 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0794 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0332 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5033 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6827 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9643 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.35 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2219 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8902 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8864 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.7946 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.3434 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.4715 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.2096 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 97.6477 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.9964 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 100.1477 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3642 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.4694 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 121.3646 calculate D2E/DX2 analytically ! ! A29 A(15,16,18) 113.8449 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8426 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2452 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4662 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.446 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0916 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4858 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7944 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.217 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1688 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.1064 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9154 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.9778 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1782 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.0977 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.6743 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2452 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 160.3418 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 2.7018 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -27.0087 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 175.3514 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.9607 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.6536 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.9193 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.695 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.485 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -59.3459 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 21.5433 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 6.2636 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 113.4026 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.7081 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3376 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.1023 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3036 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2566 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 39.9556 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 164.7326 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,11) -102.0776 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,18) -134.3337 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.538556 -1.120239 -0.272432 2 6 0 1.465645 -1.389946 0.508281 3 6 0 0.507369 -0.351348 0.877491 4 6 0 0.743586 0.997529 0.370272 5 6 0 1.902143 1.214730 -0.490625 6 6 0 2.764850 0.214771 -0.787286 7 1 0 -1.223125 0.051631 2.110173 8 1 0 3.257654 -1.894553 -0.540165 9 1 0 1.280239 -2.393397 0.890299 10 6 0 -0.645925 -0.675416 1.550972 11 6 0 -0.169486 1.996802 0.571325 12 1 0 2.048530 2.223651 -0.877355 13 1 0 3.637175 0.376292 -1.416815 14 1 0 -0.126087 2.935590 0.032546 15 16 0 -2.062073 -0.333635 -0.262224 16 8 0 -1.797991 1.087360 -0.399592 17 8 0 -1.798868 -1.414335 -1.154376 18 1 0 -0.917703 1.985632 1.356361 19 1 0 -0.850618 -1.692630 1.860215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354028 0.000000 3 C 2.457486 1.460580 0.000000 4 C 2.849548 2.498089 1.460321 0.000000 5 C 2.429961 2.823593 2.503944 1.459649 0.000000 6 C 1.448633 2.437528 2.861502 2.457266 1.353583 7 H 4.604381 3.445821 2.162523 2.791045 4.228978 8 H 1.090113 2.136624 3.457643 3.938727 3.392271 9 H 2.134534 1.089600 2.183451 3.472291 3.913093 10 C 3.696429 2.460993 1.374294 2.474578 3.772721 11 C 4.214423 3.761342 2.462860 1.368456 2.455815 12 H 3.433316 3.913799 3.476389 2.182390 1.090372 13 H 2.180867 3.397224 3.948289 3.457235 2.138023 14 H 4.862415 4.633594 3.452414 2.150924 2.710864 15 S 4.667401 3.762216 2.810925 3.169191 4.261996 16 O 4.867782 4.196737 3.002584 2.657137 3.703445 17 O 4.435939 3.663614 3.252254 3.821742 4.588031 18 H 4.923934 4.218307 2.778780 2.169931 3.457915 19 H 4.045035 2.698966 2.146837 3.463866 4.642939 6 7 8 9 10 6 C 0.000000 7 H 4.932122 0.000000 8 H 2.180178 5.557814 0.000000 9 H 3.438154 3.705818 2.491032 0.000000 10 C 4.230044 1.083726 4.593156 2.664218 0.000000 11 C 3.692125 2.694791 5.303145 4.634361 2.885732 12 H 2.134672 4.934240 4.305262 5.003199 4.643431 13 H 1.087817 6.013947 2.463592 4.306866 5.315900 14 H 4.053701 3.719845 5.925199 5.577777 3.951609 15 S 4.886268 2.545689 5.550965 4.091696 2.325934 16 O 4.661677 2.775271 5.871211 4.822343 2.870424 17 O 4.859656 3.624613 5.116276 3.823632 3.032192 18 H 4.614365 2.098065 6.007183 4.921794 2.681960 19 H 4.870220 1.801023 4.762404 2.443842 1.082707 11 12 13 14 15 11 C 0.000000 12 H 2.658897 0.000000 13 H 4.590145 2.495505 0.000000 14 H 1.083277 2.462465 4.776274 0.000000 15 S 3.115706 4.880077 5.858199 3.810874 0.000000 16 O 2.102806 4.039200 5.575069 2.529419 1.451839 17 O 4.155573 5.302278 5.729379 4.809244 1.425876 18 H 1.084543 3.720843 5.570223 1.811508 3.050966 19 H 3.966999 5.588971 5.929557 5.028492 2.796290 16 17 18 19 16 O 0.000000 17 O 2.613078 0.000000 18 H 2.159900 4.317409 0.000000 19 H 3.705750 3.172441 3.713216 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 2.515727 -1.170780 -0.231212 2 6 0 1.428067 -1.401862 0.541437 3 6 0 0.489735 -0.335234 0.880748 4 6 0 0.762631 0.998538 0.352430 5 6 0 1.935619 1.173740 -0.498439 6 6 0 2.778472 0.149219 -0.767034 7 1 0 -1.245008 0.129209 2.085515 8 1 0 3.219869 -1.965962 -0.476600 9 1 0 1.215325 -2.393772 0.939035 10 6 0 -0.678307 -0.620763 1.546206 11 6 0 -0.129496 2.021793 0.524856 12 1 0 2.109534 2.171919 -0.901306 13 1 0 3.661403 0.279455 -1.388980 14 1 0 -0.058409 2.949465 -0.029996 15 16 0 -2.065447 -0.279663 -0.289403 16 8 0 -1.767262 1.132244 -0.448908 17 8 0 -1.816956 -1.382010 -1.159004 18 1 0 -0.886683 2.041829 1.301064 19 1 0 -0.909815 -1.627304 1.871063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574918 0.8107634 0.6889053 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.754034785413 -2.212453665655 -0.436928124120 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 2.698654976086 -2.649136131600 1.023167963904 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 0.925465284638 -0.633499860074 1.664371985833 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 1.441163199836 1.886962782246 0.665995932830 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 3.657790520781 2.218047311936 -0.941912450306 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 5.250550296915 0.281982797823 -1.449483922659 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 -2.352724071998 0.244169641965 3.941052776280 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 6.084669941913 -3.715130490817 -0.900643729930 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 2.296630550272 -4.523573437806 1.774519410032 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 -1.281814467214 -1.173071260456 2.921906816740 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 -0.244711946283 3.820634991310 0.991833532561 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 3.986441699601 4.104332922952 -1.703221426102 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 6.919049847475 0.528092654405 -2.624791243720 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 -0.110377139802 5.573680711283 -0.056683967638 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 -3.903129405400 -0.528486571016 -0.546892519732 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 -3.339641397321 2.139630221556 -0.848313311540 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 -3.433549542883 -2.611621086676 -2.190200801023 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 -1.675588018304 3.858497932304 2.458654463635 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 -1.719300702148 -3.075159670233 3.535796524971 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 341.0635769269 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\pk1615\Desktop\Gaussian files\tutorial part 3\xylene opt TS pm6 endo.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) = -0.540825025092E-02 A.U. after 2 cycles NFock= 1 Conv=0.49D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.92D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01589 -0.98976 1 1 C 1S 0.01744 0.28018 -0.16937 0.37493 -0.15795 2 1PX -0.00948 -0.07615 0.03873 -0.01537 0.08768 3 1PY 0.00541 0.07246 -0.03900 0.06648 0.07890 4 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07870 5 2 C 1S 0.03678 0.30298 -0.16233 0.15003 -0.36708 6 1PX -0.01454 0.00722 -0.01903 0.15421 0.04004 7 1PY 0.01570 0.10459 -0.04556 -0.00649 -0.01963 8 1PZ 0.00064 -0.03300 0.02464 -0.09604 -0.01962 9 3 C 1S 0.09723 0.38046 -0.12678 -0.27196 -0.30999 10 1PX -0.03425 0.03685 -0.04714 0.15042 0.04021 11 1PY 0.00677 0.03572 0.01151 -0.08261 0.18563 12 1PZ -0.00917 -0.04393 0.02570 -0.06011 -0.06058 13 4 C 1S 0.06818 0.38382 -0.10969 -0.27892 0.29204 14 1PX -0.02353 0.01062 -0.04871 0.16612 0.03748 15 1PY -0.01771 -0.05940 0.03623 -0.04586 0.19156 16 1PZ 0.00482 -0.00586 0.01388 -0.08310 -0.08856 17 5 C 1S 0.02354 0.30724 -0.15147 0.14485 0.38241 18 1PX -0.01036 -0.03227 -0.00480 0.13182 -0.03103 19 1PY -0.00767 -0.09033 0.05329 -0.10974 0.01347 20 1PZ 0.00674 0.04647 -0.01384 -0.05439 0.01745 21 6 C 1S 0.01505 0.27693 -0.16403 0.36624 0.17677 22 1PX -0.00851 -0.09259 0.04629 -0.03900 -0.04931 23 1PY -0.00031 -0.00295 0.00636 -0.04771 0.13497 24 1PZ 0.00494 0.06169 -0.03271 0.03948 -0.00471 25 7 H 1S 0.04545 0.07305 0.00803 -0.13945 -0.09545 26 8 H 1S 0.00366 0.08044 -0.05200 0.14334 -0.06410 27 9 H 1S 0.01326 0.09188 -0.05033 0.03755 -0.16769 28 10 C 1S 0.09884 0.18262 -0.02666 -0.30865 -0.30688 29 1PX -0.00115 0.08344 -0.03499 -0.07195 -0.09604 30 1PY 0.01571 0.03646 0.01516 -0.05436 0.02751 31 1PZ -0.04585 -0.04853 0.01270 0.04139 0.04128 32 11 C 1S 0.04406 0.20569 -0.00361 -0.33850 0.31395 33 1PX -0.00053 0.05322 -0.03963 -0.04412 0.08908 34 1PY -0.02948 -0.08543 0.00444 0.08566 -0.03167 35 1PZ -0.00118 -0.00997 0.00107 -0.01454 -0.04009 36 12 H 1S 0.00664 0.09597 -0.04540 0.03480 0.17745 37 13 H 1S 0.00299 0.07872 -0.04975 0.13846 0.07088 38 14 H 1S 0.01078 0.06885 -0.00173 -0.11760 0.14624 39 15 S 1S 0.62511 -0.05900 0.05843 0.03922 -0.00587 40 1PX 0.12198 0.02338 0.01398 -0.03445 -0.01738 41 1PY 0.01080 0.16724 0.42118 0.08144 -0.00053 42 1PZ -0.18347 0.09982 0.09839 -0.05421 -0.04740 43 1D 0 -0.02557 -0.00853 -0.03373 -0.01125 -0.00118 44 1D+1 -0.01121 0.00766 0.00702 -0.00484 -0.00459 45 1D-1 0.04963 -0.02977 -0.05369 -0.00610 0.00755 46 1D+2 -0.08188 0.00794 -0.02463 -0.01971 -0.00525 47 1D-2 0.00388 0.01390 0.03385 0.00481 0.00161 48 16 O 1S 0.39510 0.16921 0.59367 0.15449 0.03066 49 1PX -0.02485 0.01492 -0.04287 -0.05876 0.02200 50 1PY -0.23576 -0.03172 -0.17858 -0.06511 0.01468 51 1PZ 0.00744 0.03343 0.04026 -0.03087 0.00264 52 17 O 1S 0.47509 -0.28192 -0.47890 -0.02380 0.05897 53 1PX -0.02957 0.02665 0.03269 -0.00838 -0.00905 54 1PY 0.22479 -0.07527 -0.09052 0.00981 0.01409 55 1PZ 0.14910 -0.05983 -0.10118 -0.01354 -0.00149 56 18 H 1S 0.02620 0.08192 0.01765 -0.15046 0.09581 57 19 H 1S 0.03501 0.05693 -0.01691 -0.10551 -0.14018 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 1 1 C 1S 0.30190 0.27567 0.10345 -0.14673 0.19184 2 1PX -0.08460 0.16800 0.14112 -0.00150 0.04889 3 1PY 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-0.20568 -0.15396 -0.22695 0.06316 -0.09171 24 1PZ 0.03406 -0.03767 0.02127 -0.05287 0.07416 25 7 H 1S -0.13515 0.20958 -0.07439 -0.10494 0.18002 26 8 H 1S 0.15054 0.18169 0.05573 -0.11079 0.16355 27 9 H 1S 0.11608 -0.07447 -0.25269 0.02456 -0.06670 28 10 C 1S -0.33199 0.31793 -0.16510 -0.09026 0.23977 29 1PX -0.02961 -0.09549 0.07810 0.16669 -0.10617 30 1PY 0.00326 0.02337 0.14303 -0.01673 0.00498 31 1PZ 0.01045 0.05888 -0.08025 -0.02334 0.13810 32 11 C 1S 0.36731 0.27444 -0.15001 0.12072 -0.20913 33 1PX 0.01725 -0.09134 0.02573 -0.14435 0.10423 34 1PY -0.00271 0.05760 -0.17512 0.07427 -0.11821 35 1PZ -0.00293 0.05003 0.04925 0.02347 -0.07163 36 12 H 1S -0.12568 -0.06555 -0.24986 -0.04255 0.05752 37 13 H 1S -0.12724 0.19354 0.05820 0.12449 -0.15392 38 14 H 1S 0.16778 0.13580 -0.17390 0.08561 -0.13452 39 15 S 1S -0.04024 0.03296 -0.00690 -0.41636 -0.31011 40 1PX -0.01673 0.03054 0.00519 0.01563 0.02093 41 1PY 0.00275 -0.03435 0.01493 -0.00275 -0.00061 42 1PZ -0.05380 0.07897 -0.02596 -0.08777 -0.00340 43 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00133 44 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 45 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 46 1D+2 -0.00409 0.01051 0.00028 -0.00766 -0.00642 47 1D-2 0.00227 -0.00062 0.00223 0.00005 -0.00124 48 16 O 1S 0.05733 -0.05197 -0.03158 0.41805 0.29723 49 1PX 0.03523 0.04909 -0.00432 0.07435 0.01832 50 1PY 0.03718 0.03396 -0.03249 0.25310 0.15717 51 1PZ 0.00897 0.05786 -0.01114 -0.02183 -0.04154 52 17 O 1S 0.06570 -0.01845 -0.00134 0.40033 0.31362 53 1PX -0.00669 0.00849 0.00029 0.03161 0.03585 54 1PY 0.00565 -0.00715 0.00761 -0.14189 -0.15209 55 1PZ -0.01140 0.02218 -0.01046 -0.13652 -0.11189 56 18 H 1S 0.15465 0.19282 -0.06938 0.12472 -0.16432 57 19 H 1S -0.14840 0.15593 -0.17931 -0.06042 0.15028 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 1 1 C 1S 0.03725 -0.02565 0.18476 -0.01433 -0.02109 2 1PX 0.25918 -0.12186 0.10277 -0.04049 0.13821 3 1PY -0.22775 -0.24828 -0.12715 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-0.00512 43 1D 0 -0.00267 -0.00281 0.00172 -0.01160 0.01559 44 1D+1 -0.00336 0.00290 -0.00068 -0.01493 0.01175 45 1D-1 -0.01246 0.01548 0.00857 0.01636 0.06066 46 1D+2 -0.00076 0.00395 0.00909 0.03260 -0.01037 47 1D-2 0.00188 0.00698 -0.00374 0.00078 -0.02736 48 16 O 1S -0.01548 -0.02771 0.00331 0.09497 0.27029 49 1PX -0.02266 0.07667 0.04011 0.45801 -0.05680 50 1PY -0.06263 -0.00540 0.04545 0.12524 0.48181 51 1PZ -0.09598 0.13693 0.01599 0.15936 -0.00977 52 17 O 1S -0.00680 0.05622 -0.05061 -0.08534 -0.25815 53 1PX 0.00313 0.04405 0.01651 0.29468 -0.30343 54 1PY 0.02291 -0.05168 0.05081 -0.00581 0.20707 55 1PZ -0.04022 0.00125 0.03786 0.26847 0.35893 56 18 H 1S -0.19352 0.16451 0.10396 -0.08810 0.09182 57 19 H 1S -0.07796 -0.21222 -0.17339 0.02488 0.06885 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 1 1 C 1S -0.02188 0.03193 0.05397 -0.04948 0.00716 2 1PX 0.17873 -0.23995 -0.09809 -0.12996 0.09948 3 1PY -0.04142 0.11252 0.13239 0.02550 0.33998 4 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-0.01241 0.00823 44 1D+1 0.01744 -0.00049 0.03381 0.02082 -0.01474 45 1D-1 0.01014 0.00270 0.02948 0.00885 0.02580 46 1D+2 -0.04062 0.00251 -0.05451 -0.01554 0.00855 47 1D-2 0.00597 -0.00169 -0.00106 -0.00289 -0.00701 48 16 O 1S -0.08589 0.05090 0.05638 0.05403 0.03583 49 1PX -0.12500 0.02930 -0.23418 -0.11559 0.12703 50 1PY -0.12769 0.06865 0.09115 0.10278 0.05872 51 1PZ 0.40027 -0.05087 0.28490 0.05767 0.02348 52 17 O 1S 0.20926 -0.04081 0.06791 0.02778 -0.06069 53 1PX 0.03620 -0.03002 -0.24966 -0.14114 0.10619 54 1PY -0.37227 0.03595 -0.27035 -0.14060 0.12736 55 1PZ 0.02255 0.05638 0.17380 0.10474 0.08071 56 18 H 1S 0.12421 -0.11245 -0.01211 -0.27505 0.09296 57 19 H 1S 0.00474 0.02794 0.00588 -0.28426 -0.27242 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 1 1 C 1S -0.00162 0.03049 0.00689 0.01487 0.00819 2 1PX 0.11082 0.28663 -0.07789 0.02803 0.05022 3 1PY -0.03923 -0.07549 -0.01382 0.31420 0.07628 4 1PZ 0.32500 -0.08948 -0.24447 -0.01794 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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 0.826410 Mulliken charges: 1 1 C -0.058285 2 C -0.243032 3 C 0.191578 4 C -0.141954 5 C -0.079259 6 C -0.209070 7 H 0.173324 8 H 0.142545 9 H 0.161783 10 C -0.529649 11 C -0.101439 12 H 0.143516 13 H 0.153603 14 H 0.147423 15 S 1.191535 16 O -0.645446 17 O -0.621891 18 H 0.151127 19 H 0.173590 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084260 2 C -0.081249 3 C 0.191578 4 C -0.141954 5 C 0.064257 6 C -0.055467 10 C -0.182735 11 C 0.197111 15 S 1.191535 16 O -0.645446 17 O -0.621891 APT charges: 1 1 C 0.092234 2 C -0.377316 3 C 0.421845 4 C -0.389404 5 C 0.002331 6 C -0.388896 7 H 0.186400 8 H 0.172861 9 H 0.181021 10 C -0.820321 11 C 0.035524 12 H 0.161261 13 H 0.194631 14 H 0.187664 15 S 1.084131 16 O -0.518910 17 O -0.584863 18 H 0.133638 19 H 0.226159 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265096 2 C -0.196295 3 C 0.421845 4 C -0.389404 5 C 0.163592 6 C -0.194266 10 C -0.407761 11 C 0.356825 15 S 1.084131 16 O -0.518910 17 O -0.584863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4332 Y= 1.3981 Z= 2.4957 Tot= 2.8933 N-N= 3.410635769269D+02 E-N=-6.107073836512D+02 KE=-3.438853299527D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166869 -0.910241 2 O -1.097431 -1.073338 3 O -1.081536 -0.901469 4 O -1.015894 -1.014806 5 O -0.989760 -1.004418 6 O -0.902931 -0.910537 7 O -0.846322 -0.860953 8 O -0.773030 -0.778208 9 O -0.746398 -0.663238 10 O -0.713354 -0.678530 11 O -0.633001 -0.623532 12 O -0.610601 -0.581177 13 O -0.591269 -0.608794 14 O -0.564097 -0.457042 15 O -0.542230 -0.411853 16 O -0.534579 -0.438536 17 O -0.527142 -0.524050 18 O -0.517155 -0.439440 19 O -0.510291 -0.510879 20 O -0.496220 -0.483938 21 O -0.478657 -0.444142 22 O -0.454124 -0.442662 23 O -0.439607 -0.332765 24 O -0.433487 -0.429657 25 O -0.424431 -0.287677 26 O -0.399853 -0.381528 27 O -0.378269 -0.372098 28 O -0.341873 -0.293113 29 O -0.310615 -0.335644 30 V -0.035464 -0.293177 31 V -0.008140 -0.172468 32 V 0.022673 -0.138757 33 V 0.031839 -0.272288 34 V 0.045124 -0.197322 35 V 0.093212 -0.224247 36 V 0.104188 -0.046704 37 V 0.140928 -0.216698 38 V 0.143114 -0.210920 39 V 0.158664 -0.229717 40 V 0.169287 -0.198196 41 V 0.181689 -0.213885 42 V 0.187312 -0.207648 43 V 0.193705 -0.211953 44 V 0.206815 -0.223414 45 V 0.208167 -0.236800 46 V 0.212829 -0.253349 47 V 0.214351 -0.248298 48 V 0.214705 -0.242275 49 V 0.223195 -0.221076 50 V 0.224980 -0.220825 51 V 0.226761 -0.233533 52 V 0.233133 -0.242238 53 V 0.284562 -0.064574 54 V 0.294000 -0.120917 55 V 0.300040 -0.096026 56 V 0.305191 -0.103162 57 V 0.335969 -0.038826 Total kinetic energy from orbitals=-3.438853299527D+01 Exact polarizability: 132.266 -0.514 127.157 -18.899 -2.746 60.003 Approx polarizability: 99.479 -5.274 124.265 -19.023 1.584 50.919 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.7801 -1.0887 -0.3922 -0.0130 1.0072 1.1352 Low frequencies --- 2.0569 63.4838 84.1369 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2453629 16.0787592 44.7077145 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -333.7801 63.4838 84.1369 Red. masses -- 7.0680 7.4408 5.2909 Frc consts -- 0.4639 0.0177 0.0221 IR Inten -- 32.7311 1.6158 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 2 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 3 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 4 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 5 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 7 1 -0.03 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 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 19 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.1718 176.7908 224.0273 Red. masses -- 6.5569 8.9255 4.8685 Frc consts -- 0.0512 0.1644 0.1440 IR Inten -- 2.6426 1.3583 19.2571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 2 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.04 -0.06 -0.03 3 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 4 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 5 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 6 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 7 1 -0.08 -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 -0.31 0.05 -0.38 -0.01 0.11 -0.06 18 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 19 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.7141 295.1976 304.7425 Red. masses -- 3.9087 14.1853 9.0951 Frc consts -- 0.1357 0.7283 0.4977 IR Inten -- 0.1966 60.2130 71.0529 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 -0.07 -0.01 -0.14 -0.09 -0.07 -0.09 -0.18 0.11 -0.26 19 1 -0.05 -0.07 -0.24 -0.01 0.00 0.07 -0.02 -0.27 -0.36 10 11 12 A A A Frequencies -- 348.8030 420.3212 434.7481 Red. masses -- 2.7519 2.6373 2.5785 Frc consts -- 0.1973 0.2745 0.2871 IR Inten -- 15.2863 2.7089 9.3390 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 2 6 0.03 -0.03 0.01 -0.03 0.06 0.06 -0.10 -0.02 -0.13 3 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 4 6 0.05 -0.01 -0.03 -0.01 0.13 -0.09 0.09 0.11 0.12 5 6 0.05 0.01 -0.01 0.03 -0.02 -0.09 0.06 0.01 0.05 6 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 7 1 0.12 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 0.34 -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 -0.04 -0.44 0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 19 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 13 14 15 A A A Frequencies -- 448.0650 490.1102 558.0297 Red. masses -- 2.8207 4.8934 6.7868 Frc consts -- 0.3336 0.6926 1.2452 IR Inten -- 6.1176 0.6708 1.6890 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 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 13 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 14 1 -0.07 -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 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 19 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 16 17 18 A A A Frequencies -- 702.9131 711.1044 747.8167 Red. masses -- 1.1931 2.2592 1.1284 Frc consts -- 0.3473 0.6731 0.3718 IR Inten -- 23.6170 0.2189 5.8801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 -0.01 2 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 3 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 0.03 0.01 0.05 4 6 0.03 0.02 0.05 -0.12 -0.05 -0.17 -0.03 -0.02 -0.04 5 6 0.01 0.00 -0.01 0.02 0.01 0.03 -0.01 -0.01 -0.01 6 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 7 1 -0.03 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 0.17 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 -0.46 -0.23 -0.45 -0.09 -0.11 -0.08 -0.12 -0.07 -0.12 19 1 0.06 0.02 0.11 0.10 0.02 0.10 -0.35 -0.08 -0.59 19 20 21 A A A Frequencies -- 812.5961 821.9279 853.9913 Red. masses -- 1.2639 5.8119 2.9229 Frc consts -- 0.4917 2.3133 1.2559 IR Inten -- 41.4855 3.1848 32.7368 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 0.08 9 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 11 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 12 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 13 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 14 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.14 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 0.16 0.05 0.15 -0.13 0.29 0.03 0.12 0.15 0.03 19 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 22 23 24 A A A Frequencies -- 894.0571 898.2484 948.7390 Red. masses -- 2.8861 1.9704 1.5131 Frc consts -- 1.3592 0.9367 0.8024 IR Inten -- 59.6988 43.6310 4.0240 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 0.04 -0.02 0.02 2 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 0.01 -0.08 -0.02 3 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 -0.02 0.02 0.00 4 6 0.04 0.06 0.05 -0.03 0.00 -0.05 -0.02 -0.01 0.00 5 6 0.02 0.05 -0.11 0.06 0.03 0.05 0.03 0.04 -0.08 6 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 0.05 0.02 0.00 7 1 0.20 0.02 0.25 -0.10 -0.07 0.04 -0.34 -0.27 0.13 8 1 -0.03 -0.02 -0.17 0.26 0.12 0.30 -0.03 -0.02 -0.17 9 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 0.10 -0.04 0.11 10 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 -0.04 0.09 0.02 11 6 -0.05 0.06 0.00 -0.01 0.05 -0.01 -0.07 -0.04 0.09 12 1 0.31 0.12 0.20 -0.23 -0.10 -0.41 0.16 0.09 0.12 13 1 0.26 0.00 0.33 -0.15 -0.08 -0.25 -0.04 -0.12 -0.15 14 1 0.08 0.15 0.16 0.01 0.13 0.15 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 -0.02 0.01 0.12 -0.02 0.00 -0.01 0.00 17 8 0.02 -0.13 -0.09 0.01 -0.07 -0.05 0.00 0.00 0.00 18 1 -0.01 0.10 0.04 0.10 0.00 0.11 -0.22 0.48 -0.12 19 1 -0.03 0.02 0.30 0.09 -0.01 0.10 0.28 -0.07 -0.16 25 26 27 A A A Frequencies -- 959.0003 962.0437 985.2741 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9160 2.9346 2.9924 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 -0.17 -0.03 -0.33 0.36 0.16 0.51 9 1 0.06 0.16 0.22 0.22 0.03 0.27 -0.21 -0.10 -0.34 10 6 0.03 -0.12 -0.02 0.00 0.02 0.01 -0.01 0.01 0.00 11 6 -0.03 -0.03 0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 12 1 0.23 0.09 0.17 0.25 0.10 0.49 0.16 0.07 0.25 13 1 -0.14 -0.19 -0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 14 1 0.19 -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 -0.14 0.24 -0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 19 1 -0.39 0.10 0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 28 29 30 A A A Frequencies -- 1037.4598 1054.7893 1106.2010 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2657 6.1916 5.2014 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 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 19 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2172 1185.7324 1194.5099 Red. masses -- 1.3588 13.4946 1.0618 Frc consts -- 1.0907 11.1785 0.8926 IR Inten -- 6.2861 185.4058 2.8585 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 -0.05 -0.34 -0.41 0.34 9 1 -0.28 0.06 0.16 -0.05 0.03 0.07 0.24 -0.12 -0.12 10 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 12 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 13 1 -0.13 0.54 -0.07 -0.07 0.31 -0.04 -0.14 0.62 -0.08 14 1 0.16 -0.09 -0.07 0.16 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 -0.45 -0.35 0.00 0.01 0.01 18 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 19 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7802 1307.3473 1322.7535 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4715 20.4048 25.6582 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 -0.01 0.08 -0.01 -0.03 0.14 -0.03 0.12 -0.58 0.16 19 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 0.14 -0.08 -0.10 37 38 39 A A A Frequencies -- 1359.2676 1382.5818 1446.7388 Red. masses -- 1.8927 1.9373 6.5338 Frc consts -- 2.0604 2.1818 8.0574 IR Inten -- 5.7088 10.9926 22.7688 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.17 -0.18 -0.06 3 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 4 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 5 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 7 1 0.15 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 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 19 1 0.14 -0.11 -0.10 0.23 -0.15 -0.15 -0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.1716 1650.0735 1661.8101 Red. masses -- 8.4128 9.6650 9.8385 Frc consts -- 12.2983 15.5045 16.0082 IR Inten -- 116.2069 76.2038 9.7719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 -0.14 -0.04 0.10 0.31 0.18 -0.25 2 6 0.16 0.00 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 3 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 -0.08 -0.02 0.04 4 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.17 0.03 5 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 6 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 7 1 0.16 -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 0.10 -0.02 0.18 -0.03 -0.11 9 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 10 6 0.21 0.10 -0.20 -0.32 -0.07 0.20 0.08 0.01 -0.05 11 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 12 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 13 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 14 1 0.08 -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 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 19 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 43 44 45 A A A Frequencies -- 1735.5346 2708.0580 2717.0850 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0520 4.7360 4.7625 IR Inten -- 37.1857 39.7830 50.7806 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 0.01 -0.01 0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 19 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 46 47 48 A A A Frequencies -- 2744.2753 2747.3629 2756.1469 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.8398 53.2148 80.5988 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 0.01 0.00 -0.06 0.03 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 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 19 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.7814 2765.5197 2775.8930 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7822 IR Inten -- 212.2846 203.2211 125.3210 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 0.27 8 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 0.08 -0.09 -0.03 9 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 -0.03 -0.15 0.06 10 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.02 -0.04 11 6 0.03 -0.05 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 12 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 0.01 0.08 -0.03 13 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 0.10 0.01 -0.07 14 1 0.04 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 -0.38 0.01 0.40 -0.15 0.00 0.15 -0.09 0.00 0.10 19 1 0.02 0.08 -0.03 0.05 0.21 -0.07 -0.17 -0.70 0.23 ------------------- - 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 -- 1088.838702225.977612619.72340 X 0.99948 -0.01444 -0.02897 Y 0.01347 0.99935 -0.03330 Z 0.02944 0.03289 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65749 0.81076 0.68891 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.0 (Joules/Mol) 82.82959 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.34 121.05 165.71 254.36 322.32 (Kelvin) 349.21 424.72 438.46 501.85 604.75 625.50 644.66 705.16 802.88 1011.33 1023.12 1075.94 1169.14 1182.57 1228.70 1286.35 1292.38 1365.02 1379.79 1384.16 1417.59 1492.67 1517.60 1591.57 1679.36 1706.00 1718.63 1831.24 1880.98 1903.14 1955.68 1989.22 2081.53 2266.32 2374.08 2390.97 2497.04 3896.29 3909.27 3948.40 3952.84 3965.48 3973.58 3978.96 3993.89 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.272 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.777 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.720751D-44 -44.142215 -101.641206 Total V=0 0.373446D+17 16.572227 38.158964 Vib (Bot) 0.933372D-58 -58.029945 -133.618887 Vib (Bot) 1 0.325149D+01 0.512082 1.179113 Vib (Bot) 2 0.244611D+01 0.388476 0.894500 Vib (Bot) 3 0.177632D+01 0.249520 0.574542 Vib (Bot) 4 0.113734D+01 0.055890 0.128692 Vib (Bot) 5 0.881443D+00 -0.054806 -0.126195 Vib (Bot) 6 0.806864D+00 -0.093200 -0.214600 Vib (Bot) 7 0.645966D+00 -0.189790 -0.437008 Vib (Bot) 8 0.622382D+00 -0.205943 -0.474202 Vib (Bot) 9 0.529361D+00 -0.276248 -0.636085 Vib (Bot) 10 0.417648D+00 -0.379190 -0.873116 Vib (Bot) 11 0.399292D+00 -0.398709 -0.918062 Vib (Bot) 12 0.383329D+00 -0.416428 -0.958862 Vib (Bot) 13 0.338271D+00 -0.470735 -1.083908 Vib (Bot) 14 0.279054D+00 -0.554311 -1.276349 Vib (V=0) 0.483612D+03 2.684497 6.181283 Vib (V=0) 1 0.378971D+01 0.578606 1.332289 Vib (V=0) 2 0.299669D+01 0.476642 1.097508 Vib (V=0) 3 0.234535D+01 0.370207 0.852433 Vib (V=0) 4 0.174239D+01 0.241146 0.555260 Vib (V=0) 5 0.151338D+01 0.179948 0.414346 Vib (V=0) 6 0.144923D+01 0.161136 0.371029 Vib (V=0) 7 0.131687D+01 0.119542 0.275256 Vib (V=0) 8 0.129835D+01 0.113391 0.261092 Vib (V=0) 9 0.122816D+01 0.089256 0.205521 Vib (V=0) 10 0.115148D+01 0.061257 0.141050 Vib (V=0) 11 0.113987D+01 0.056856 0.130915 Vib (V=0) 12 0.113003D+01 0.053091 0.122247 Vib (V=0) 13 0.110368D+01 0.042842 0.098648 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902020D+06 5.955216 13.712392 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000397 0.000000880 -0.000000010 2 6 -0.000000520 -0.000000481 -0.000000071 3 6 -0.000003255 0.000000049 -0.000002643 4 6 0.000007565 -0.000001323 0.000003333 5 6 -0.000001492 0.000000610 0.000001869 6 6 0.000000387 -0.000001218 -0.000000100 7 1 -0.000000583 -0.000001644 -0.000002489 8 1 -0.000000089 -0.000000048 -0.000000059 9 1 -0.000000297 -0.000000037 -0.000000497 10 6 -0.000001577 0.000003327 -0.000003811 11 6 -0.000021848 -0.000005202 -0.000012910 12 1 0.000000062 -0.000000106 -0.000000123 13 1 0.000000009 0.000000100 0.000000231 14 1 0.000007570 0.000002895 0.000002297 15 16 0.000006145 -0.000008431 0.000007688 16 8 0.000004860 0.000008083 0.000005487 17 8 0.000000508 0.000001124 0.000002079 18 1 0.000003152 -0.000000554 0.000001916 19 1 -0.000000992 0.000001979 -0.000002187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021848 RMS 0.000004575 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 0.000026246 RMS 0.000006521 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 --- -0.03918 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03446 0.06440 0.07427 0.08135 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14970 0.16478 Eigenvalues --- 0.19686 0.24027 0.26149 0.26251 0.26429 Eigenvalues --- 0.26929 0.27280 0.27437 0.28033 0.28418 Eigenvalues --- 0.31181 0.40348 0.41842 0.44150 0.46896 Eigenvalues --- 0.49349 0.60783 0.64171 0.67697 0.70872 Eigenvalues --- 0.89965 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.70889 -0.30533 0.29617 0.25692 -0.23907 R20 R18 A27 R7 D18 1 -0.17506 0.14849 -0.13244 0.12595 0.11691 Angle between quadratic step and forces= 87.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015959 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75961 -0.00001 0.00000 0.00002 0.00002 2.75963 R7 2.59704 0.00000 0.00000 -0.00003 -0.00003 2.59701 R8 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R9 2.58601 0.00000 0.00000 -0.00003 -0.00003 2.58598 R10 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97373 -0.00001 0.00000 0.00040 0.00040 3.97413 R17 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R18 2.74358 0.00001 0.00000 -0.00003 -0.00003 2.74355 R19 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 R20 4.08162 0.00000 0.00000 -0.00009 -0.00009 4.08153 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04272 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10225 0.00001 0.00000 0.00000 0.00000 2.10224 A9 2.12207 -0.00001 0.00000 0.00001 0.00001 2.12208 A10 2.06087 0.00000 0.00000 -0.00001 -0.00001 2.06087 A11 2.11243 -0.00001 0.00000 0.00001 0.00001 2.11244 A12 2.10318 0.00001 0.00000 0.00000 0.00000 2.10318 A13 2.12376 0.00000 0.00000 0.00001 0.00001 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14317 0.00000 0.00000 0.00002 0.00002 2.14319 A20 2.11784 0.00000 0.00000 0.00002 0.00002 2.11786 A21 1.96300 0.00000 0.00000 0.00001 0.00001 1.96300 A22 2.13296 0.00000 0.00000 -0.00004 -0.00004 2.13293 A23 1.70427 -0.00003 0.00000 0.00001 0.00001 1.70428 A24 2.16414 0.00000 0.00000 0.00001 0.00001 2.16416 A25 1.74791 0.00003 0.00000 0.00028 0.00028 1.74819 A26 1.97858 0.00000 0.00000 0.00002 0.00002 1.97860 A27 2.27712 0.00000 0.00000 0.00003 0.00003 2.27715 A28 2.11821 -0.00002 0.00000 -0.00004 -0.00004 2.11817 A29 1.98697 -0.00002 0.00000 0.00001 0.00001 1.98698 D1 -0.01471 0.00000 0.00000 -0.00001 -0.00001 -0.01472 D2 3.12842 0.00000 0.00000 -0.00002 -0.00002 3.12840 D3 3.13228 0.00000 0.00000 -0.00001 -0.00001 3.13227 D4 -0.00778 0.00000 0.00000 -0.00001 -0.00001 -0.00780 D5 0.00160 0.00000 0.00000 -0.00005 -0.00005 0.00155 D6 -3.13262 0.00000 0.00000 -0.00005 -0.00005 -3.13267 D7 3.13800 0.00000 0.00000 -0.00006 -0.00006 3.13795 D8 0.00379 0.00000 0.00000 -0.00005 -0.00005 0.00373 D9 0.00295 0.00000 0.00000 0.00011 0.00011 0.00306 D10 3.02128 0.00000 0.00000 0.00017 0.00017 3.02145 D11 -3.14012 0.00000 0.00000 0.00012 0.00012 -3.14000 D12 -0.12179 0.00000 0.00000 0.00018 0.00018 -0.12161 D13 0.02056 0.00000 0.00000 -0.00015 -0.00015 0.02041 D14 3.03858 0.00000 0.00000 -0.00013 -0.00013 3.03844 D15 -2.99628 0.00001 0.00000 -0.00021 -0.00021 -2.99649 D16 0.02173 0.00000 0.00000 -0.00019 -0.00019 0.02154 D17 2.79849 0.00000 0.00000 0.00013 0.00013 2.79862 D18 0.04716 0.00000 0.00000 0.00000 0.00000 0.04716 D19 -0.47139 0.00000 0.00000 0.00019 0.00019 -0.47120 D20 3.06046 0.00000 0.00000 0.00006 0.00006 3.06052 D21 -0.03422 0.00000 0.00000 0.00009 0.00009 -0.03413 D22 3.11809 0.00000 0.00000 0.00008 0.00008 3.11818 D23 -3.05292 0.00000 0.00000 0.00008 0.00008 -3.05284 D24 0.09940 0.00000 0.00000 0.00007 0.00007 0.09946 D25 -2.90571 0.00001 0.00000 -0.00017 -0.00017 -2.90588 D26 -1.03578 0.00002 0.00000 0.00017 0.00017 -1.03562 D27 0.37600 0.00001 0.00000 -0.00010 -0.00010 0.37590 D28 0.10932 0.00000 0.00000 -0.00015 -0.00015 0.10917 D29 1.97925 0.00002 0.00000 0.00018 0.00018 1.97943 D30 -2.89215 0.00000 0.00000 -0.00009 -0.00009 -2.89224 D31 0.02334 0.00000 0.00000 0.00001 0.00001 0.02336 D32 -3.12592 0.00000 0.00000 0.00001 0.00001 -3.12592 D33 -3.12944 0.00000 0.00000 0.00002 0.00002 -3.12942 D34 0.00448 0.00000 0.00000 0.00002 0.00002 0.00449 D35 0.69736 0.00000 0.00000 -0.00008 -0.00008 0.69728 D36 2.87513 0.00000 0.00000 -0.00003 -0.00003 2.87509 D37 -1.78159 0.00000 0.00000 0.00004 0.00004 -1.78155 D38 -2.34457 0.00000 0.00000 0.00005 0.00005 -2.34451 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000473 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-1.237126D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -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(10,19) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,16) 2.1028 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4259 -DE/DX = 0.0 ! ! R20 R(16,18) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.522 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6623 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6002 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.039 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5738 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.45 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5854 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0794 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0332 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5033 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6827 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9643 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.35 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2219 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8902 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7946 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.3434 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4715 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2096 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6477 -DE/DX = 0.0 ! ! A24 A(4,11,18) 123.9964 -DE/DX = 0.0 ! ! A25 A(14,11,16) 100.1477 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3642 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4694 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.3646 -DE/DX = 0.0 ! ! A29 A(15,16,18) 113.8449 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8426 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2452 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4662 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.446 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0916 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4858 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7944 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.217 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1688 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1064 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9154 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9778 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1782 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0977 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6743 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2452 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3418 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 2.7018 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -27.0087 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 175.3514 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9607 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6536 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9193 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.695 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.485 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -59.3459 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 21.5433 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2636 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 113.4026 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.7081 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3376 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1023 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3036 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2566 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 39.9556 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 164.7326 -DE/DX = 0.0 ! ! D37 D(17,15,16,11) -102.0776 -DE/DX = 0.0 ! ! D38 D(17,15,16,18) -134.3337 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RPM6|ZDO|C8H8O2S1|PK1615|05-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,2.5385555987,-1.1202391626,-0.2724321436|C,1 .4656454136,-1.3899458028,0.5082810597|C,0.5073693009,-0.3513480194,0. 8774913946|C,0.743586428,0.9975286322,0.3702723992|C,1.9021434631,1.21 47299193,-0.4906251667|C,2.7648497633,0.2147713519,-0.7872859475|H,-1. 2231245049,0.0516305933,2.110173421|H,3.2576542601,-1.8945531202,-0.54 01647601|H,1.2802392957,-2.3933972843,0.8902988613|C,-0.6459252229,-0. 6754157265,1.5509722184|C,-0.1694864779,1.9968022048,0.571325252|H,2.0 485299583,2.2236510106,-0.8773546392|H,3.6371750666,0.3762915613,-1.41 68147953|H,-0.126086997,2.9355899157,0.0325462892|S,-2.0620726349,-0.3 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 14:42:14 2018.