Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1896. 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 21-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\en do\TS\TS PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.50209 -0.34986 0.8856 C -0.74588 0.98976 0.363 H -1.26943 -2.39344 0.9308 C -1.45847 -1.39635 0.53464 C -1.90478 1.19231 -0.49833 C -2.76629 0.18584 -0.77907 C -2.53504 -1.14047 -0.24628 H -2.05506 2.19517 -0.89896 H -3.64051 0.33684 -1.40831 H -3.25288 -1.92051 -0.50021 S 2.06451 -0.28447 -0.29811 O 1.76336 1.13253 -0.41989 O 1.80974 -1.36852 -1.18701 C 0.65557 -0.66113 1.55732 H 1.2373 0.0729 2.10022 H 0.8725 -1.67441 1.86797 C 0.16883 1.99514 0.54785 H 0.89977 2.00544 1.34965 H 0.12023 2.92609 -0.00457 Add virtual bond connecting atoms C17 and O12 Dist= 3.88D+00. Add virtual bond connecting atoms H18 and O12 Dist= 4.07D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4585 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4605 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3741 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4581 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.3717 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0894 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3544 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3543 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0903 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4479 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4538 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4249 calculate D2E/DX2 analytically ! ! R15 R(12,17) 2.055 calculate D2E/DX2 analytically ! ! R16 R(12,18) 2.1538 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0826 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0818 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.085 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0836 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.5543 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 121.6038 calculate D2E/DX2 analytically ! ! A3 A(4,1,14) 120.4529 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 118.1724 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 120.8943 calculate D2E/DX2 analytically ! ! A6 A(5,2,17) 120.5169 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 117.0515 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 121.5812 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 121.3672 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 121.6577 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 117.0253 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 121.3134 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 120.1916 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 121.8749 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 117.9322 calculate D2E/DX2 analytically ! ! A16 A(4,7,6) 120.8099 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 121.5055 calculate D2E/DX2 analytically ! ! A18 A(6,7,10) 117.6839 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 130.7132 calculate D2E/DX2 analytically ! ! A20 A(11,12,17) 122.0346 calculate D2E/DX2 analytically ! ! A21 A(11,12,18) 114.1592 calculate D2E/DX2 analytically ! ! A22 A(1,14,15) 122.9736 calculate D2E/DX2 analytically ! ! A23 A(1,14,16) 121.4319 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.5403 calculate D2E/DX2 analytically ! ! A25 A(2,17,12) 98.4121 calculate D2E/DX2 analytically ! ! A26 A(2,17,18) 123.7631 calculate D2E/DX2 analytically ! ! A27 A(2,17,19) 122.078 calculate D2E/DX2 analytically ! ! A28 A(12,17,19) 98.9373 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.5019 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -1.4331 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,17) -174.0649 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,5) 171.4356 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,17) -1.1962 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -179.8961 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) -0.0311 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,3) 7.1492 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,7) -172.9859 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,15) 26.669 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,16) -174.5803 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) -160.6663 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) -1.9156 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) 2.192 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,8) -178.4921 calculate D2E/DX2 analytically ! ! D15 D(17,2,5,6) 174.8528 calculate D2E/DX2 analytically ! ! D16 D(17,2,5,8) -5.8313 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,12) 60.2191 calculate D2E/DX2 analytically ! ! D18 D(1,2,17,18) -23.538 calculate D2E/DX2 analytically ! ! D19 D(1,2,17,19) 166.3616 calculate D2E/DX2 analytically ! ! D20 D(5,2,17,12) -112.2403 calculate D2E/DX2 analytically ! ! D21 D(5,2,17,18) 164.0026 calculate D2E/DX2 analytically ! ! D22 D(5,2,17,19) -6.0977 calculate D2E/DX2 analytically ! ! D23 D(1,4,7,6) 0.8598 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,10) -179.4502 calculate D2E/DX2 analytically ! ! D25 D(3,4,7,6) -179.281 calculate D2E/DX2 analytically ! ! D26 D(3,4,7,10) 0.409 calculate D2E/DX2 analytically ! ! D27 D(2,5,6,7) -1.4126 calculate D2E/DX2 analytically ! ! D28 D(2,5,6,9) 179.0122 calculate D2E/DX2 analytically ! ! D29 D(8,5,6,7) 179.3007 calculate D2E/DX2 analytically ! ! D30 D(8,5,6,9) -0.2745 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,4) -0.1437 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,10) -179.8453 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,4) 179.448 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,10) -0.2536 calculate D2E/DX2 analytically ! ! D35 D(13,11,12,17) 101.5276 calculate D2E/DX2 analytically ! ! D36 D(13,11,12,18) 134.2093 calculate D2E/DX2 analytically ! ! D37 D(11,12,17,2) -39.9833 calculate D2E/DX2 analytically ! ! D38 D(11,12,17,19) -164.5039 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 -0.502091 -0.349855 0.885599 2 6 0 -0.745879 0.989759 0.363004 3 1 0 -1.269430 -2.393440 0.930797 4 6 0 -1.458473 -1.396352 0.534637 5 6 0 -1.904780 1.192311 -0.498326 6 6 0 -2.766289 0.185835 -0.779073 7 6 0 -2.535037 -1.140471 -0.246282 8 1 0 -2.055061 2.195171 -0.898960 9 1 0 -3.640512 0.336838 -1.408306 10 1 0 -3.252878 -1.920506 -0.500213 11 16 0 2.064513 -0.284471 -0.298110 12 8 0 1.763358 1.132525 -0.419890 13 8 0 1.809737 -1.368518 -1.187011 14 6 0 0.655573 -0.661133 1.557319 15 1 0 1.237303 0.072901 2.100218 16 1 0 0.872504 -1.674405 1.867970 17 6 0 0.168827 1.995139 0.547850 18 1 0 0.899773 2.005443 1.349650 19 1 0 0.120228 2.926088 -0.004566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458459 0.000000 3 H 2.183367 3.470235 0.000000 4 C 1.460478 2.496152 1.089433 0.000000 5 C 2.502211 1.458070 3.911991 2.822655 0.000000 6 C 2.860890 2.456154 3.437572 2.437116 1.354256 7 C 2.457458 2.847841 2.134762 1.354363 2.429531 8 H 3.474698 2.181634 5.002057 3.912819 1.090330 9 H 3.947560 3.455828 4.306722 3.397097 2.138379 10 H 3.457492 3.936982 2.491089 2.136713 3.392197 11 S 2.827171 3.155794 4.131965 3.786975 4.239842 12 O 3.005663 2.632409 4.842994 4.205536 3.669464 13 O 3.267711 3.807255 3.875157 3.694055 4.563964 14 C 1.374150 2.473035 2.664405 2.460816 3.770456 15 H 2.163218 2.791335 3.705954 3.446296 4.228261 16 H 2.146857 3.461482 2.446055 2.699730 4.640121 17 C 2.462357 1.371730 4.634097 3.761714 2.457410 18 H 2.779927 2.171003 4.922505 4.218741 3.455679 19 H 3.451301 2.152817 5.577045 4.633198 2.711169 6 7 8 9 10 6 C 0.000000 7 C 1.447906 0.000000 8 H 2.134865 3.432619 0.000000 9 H 1.087659 2.180554 2.495294 0.000000 10 H 2.179726 1.090060 4.304946 2.463837 0.000000 11 S 4.877413 4.678812 4.845672 5.845158 5.567055 12 O 4.641437 4.865475 3.992374 5.550846 5.872825 13 O 4.849994 4.451296 5.264933 5.715105 5.138721 14 C 4.229092 3.696314 4.641047 5.314812 4.592978 15 H 4.932729 4.605310 4.933433 6.014356 5.558564 16 H 4.869101 4.045551 5.585710 5.928440 4.763154 17 C 3.694484 4.215872 2.660630 4.592121 5.304600 18 H 4.613290 4.923585 3.717968 5.568191 6.006628 19 H 4.054729 4.862691 2.462938 4.776805 5.925621 11 12 13 14 15 11 S 0.000000 12 O 1.453755 0.000000 13 O 1.424856 2.616456 0.000000 14 C 2.360001 2.890286 3.060038 0.000000 15 H 2.562024 2.783969 3.634727 1.082569 0.000000 16 H 2.836319 3.729180 3.210122 1.081796 1.800027 17 C 3.083163 2.055031 4.125108 2.883007 2.691930 18 H 3.052120 2.153842 4.318136 2.685775 2.100476 19 H 3.764851 2.467638 4.764059 3.948953 3.717344 16 17 18 19 16 H 0.000000 17 C 3.962756 0.000000 18 H 3.716272 1.085021 0.000000 19 H 5.023629 1.083601 1.813609 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 -0.502091 -0.349855 0.885599 2 6 0 -0.745879 0.989759 0.363004 3 1 0 -1.269430 -2.393440 0.930797 4 6 0 -1.458473 -1.396352 0.534637 5 6 0 -1.904780 1.192311 -0.498326 6 6 0 -2.766289 0.185835 -0.779073 7 6 0 -2.535037 -1.140471 -0.246282 8 1 0 -2.055061 2.195171 -0.898960 9 1 0 -3.640512 0.336838 -1.408306 10 1 0 -3.252878 -1.920506 -0.500213 11 16 0 2.064513 -0.284471 -0.298110 12 8 0 1.763358 1.132525 -0.419890 13 8 0 1.809737 -1.368518 -1.187011 14 6 0 0.655573 -0.661133 1.557319 15 1 0 1.237303 0.072901 2.100218 16 1 0 0.872504 -1.674405 1.867970 17 6 0 0.168827 1.995139 0.547850 18 1 0 0.899773 2.005443 1.349650 19 1 0 0.120228 2.926088 -0.004566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6554266 0.8095601 0.6917296 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.948814511615 -0.661130298894 1.673539788299 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 -1.409507041767 1.870373289313 0.685978359884 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 H3 Shell 3 S 6 bf 9 - 9 -2.398875109816 -4.522946264230 1.758951630053 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 C4 Shell 4 SP 6 bf 10 - 13 -2.756114589045 -2.638723010409 1.010317725249 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 14 - 17 -3.599512543216 2.253141118031 -0.941699450155 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 18 - 21 -5.227528632513 0.351177134357 -1.472234392784 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 22 - 25 -4.790525708921 -2.155177978246 -0.465405316718 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 H8 Shell 8 S 6 bf 26 - 26 -3.883502457976 4.148271870387 -1.698787989677 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 -6.879570678840 0.636531465480 -2.661312436558 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -6.147048620046 -3.629230489273 -0.945265363368 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S11 Shell 11 SPD 6 bf 29 - 37 3.901364141141 -0.537572492040 -0.563346042733 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O12 Shell 12 SP 6 bf 38 - 41 3.332263693329 2.140161884824 -0.793476891196 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 O13 Shell 13 SP 6 bf 42 - 45 3.419907256219 -2.586124432589 -2.243125491981 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 C14 Shell 14 SP 6 bf 46 - 49 1.238853396632 -1.249360491114 2.942906626281 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 H15 Shell 15 S 6 bf 50 - 50 2.338163793248 0.137762730546 3.968837054098 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 H16 Shell 16 S 6 bf 51 - 51 1.648793557960 -3.164167073175 3.529951939188 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 C17 Shell 17 SP 6 bf 52 - 55 0.319036808601 3.770266132180 1.035286676643 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 H18 Shell 18 S 6 bf 56 - 56 1.700324566717 3.789737856976 2.550469089991 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 0.227198025178 5.529504786746 -0.008628274781 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 341.1401389226 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) = -0.532585939322E-02 A.U. after 22 cycles NFock= 21 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.03D-04 Max=4.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.33D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.92D-07 Max=5.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.79D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=4.70D-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 -- -1.16781 -1.09727 -1.08294 -1.01475 -0.98839 Alpha occ. eigenvalues -- -0.90177 -0.84542 -0.77221 -0.74799 -0.71340 Alpha occ. eigenvalues -- -0.63215 -0.60979 -0.59014 -0.56579 -0.54381 Alpha occ. eigenvalues -- -0.53492 -0.52604 -0.51733 -0.51012 -0.49543 Alpha occ. eigenvalues -- -0.47826 -0.45372 -0.44183 -0.43271 -0.42579 Alpha occ. eigenvalues -- -0.39849 -0.37648 -0.34205 -0.30975 Alpha virt. eigenvalues -- -0.03298 -0.01077 0.02133 0.03235 0.04536 Alpha virt. eigenvalues -- 0.09402 0.10351 0.14245 0.14444 0.16056 Alpha virt. eigenvalues -- 0.17071 0.18299 0.18795 0.19454 0.20780 Alpha virt. eigenvalues -- 0.20882 0.21270 0.21505 0.21562 0.22424 Alpha virt. eigenvalues -- 0.22633 0.22794 0.23473 0.28244 0.29203 Alpha virt. eigenvalues -- 0.29781 0.30347 0.33388 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16781 -1.09727 -1.08294 -1.01475 -0.98839 1 1 C 1S 0.09138 0.36693 -0.16333 -0.26803 -0.31541 2 1PX 0.03259 -0.03103 0.05020 -0.15056 -0.03768 3 1PY 0.00679 0.03786 0.00651 -0.08188 0.18481 4 1PZ -0.00900 -0.04191 0.03006 -0.06043 -0.06020 5 2 C 1S 0.06543 0.37257 -0.14622 -0.28205 0.28525 6 1PX 0.02312 -0.00612 0.05099 -0.16705 -0.03536 7 1PY -0.01719 -0.05576 0.04134 -0.04447 0.19291 8 1PZ 0.00424 -0.00540 0.01478 -0.08402 -0.08991 9 3 H 1S 0.01215 0.08668 -0.05868 0.03923 -0.16751 10 4 C 1S 0.03396 0.28607 -0.19017 0.15340 -0.36593 11 1PX 0.01386 -0.00304 0.01807 -0.15257 -0.04271 12 1PY 0.01450 0.10006 -0.05604 -0.00282 -0.01925 13 1PZ 0.00067 -0.03028 0.02748 -0.09681 -0.02136 14 5 C 1S 0.02223 0.29187 -0.18041 0.14120 0.38411 15 1PX 0.00991 0.03075 0.00294 -0.13396 0.02868 16 1PY -0.00741 -0.08566 0.06166 -0.10689 0.01179 17 1PZ 0.00642 0.04501 -0.01819 -0.05632 0.01654 18 6 C 1S 0.01394 0.26010 -0.18942 0.36454 0.18186 19 1PX 0.00797 0.08726 -0.05452 0.03720 0.05217 20 1PY -0.00044 -0.00442 0.00776 -0.04986 0.13331 21 1PZ 0.00466 0.05913 -0.03897 0.03965 -0.00341 22 7 C 1S 0.01607 0.26287 -0.19483 0.37601 -0.15285 23 1PX 0.00889 0.07322 -0.04655 0.01746 -0.08554 24 1PY 0.00490 0.06694 -0.04482 0.06555 0.08186 25 1PZ 0.00354 0.02930 -0.01817 -0.00609 -0.07940 26 8 H 1S 0.00629 0.09144 -0.05446 0.03317 0.17822 27 9 H 1S 0.00274 0.07365 -0.05689 0.13784 0.07309 28 10 H 1S 0.00333 0.07518 -0.05923 0.14382 -0.06207 29 11 S 1S 0.62442 -0.04610 0.06729 0.03941 -0.00754 30 1PX -0.12234 -0.02534 -0.01221 0.03397 0.01592 31 1PY 0.00892 0.20489 0.40026 0.08175 -0.00061 32 1PZ -0.18506 0.11006 0.09634 -0.04953 -0.04511 33 1D 0 -0.02362 -0.01317 -0.03450 -0.01131 -0.00067 34 1D+1 0.01173 -0.00857 -0.00718 0.00436 0.00432 35 1D-1 0.05385 -0.03336 -0.04770 -0.00561 0.00749 36 1D+2 -0.08085 0.00383 -0.02662 -0.01945 -0.00441 37 1D-2 -0.00345 -0.01737 -0.03263 -0.00470 -0.00163 38 12 O 1S 0.39027 0.23275 0.57898 0.15011 0.03029 39 1PX 0.02416 -0.01237 0.04392 0.06229 -0.02528 40 1PY -0.23292 -0.05153 -0.17597 -0.06576 0.01755 41 1PZ 0.00091 0.03651 0.03227 -0.03420 0.00423 42 13 O 1S 0.48365 -0.31937 -0.44535 -0.02716 0.05716 43 1PX 0.03147 -0.02974 -0.03052 0.00805 0.00849 44 1PY 0.22363 -0.07916 -0.07931 0.00923 0.01306 45 1PZ 0.15472 -0.06872 -0.09489 -0.01328 -0.00138 46 14 C 1S 0.09182 0.17905 -0.04471 -0.30337 -0.31038 47 1PX 0.00155 -0.07838 0.04278 0.06927 0.09757 48 1PY 0.01582 0.03922 0.00970 -0.05656 0.02438 49 1PZ -0.04311 -0.04807 0.01769 0.04125 0.04314 50 15 H 1S 0.04280 0.07334 0.00033 -0.13796 -0.09711 51 16 H 1S 0.03228 0.05522 -0.02199 -0.10309 -0.14119 52 17 C 1S 0.04286 0.20656 -0.02145 -0.34488 0.30990 53 1PX 0.00101 -0.04955 0.04696 0.04708 -0.08755 54 1PY -0.02956 -0.08393 0.01040 0.08427 -0.02695 55 1PZ -0.00206 -0.01116 0.00096 -0.01406 -0.04100 56 18 H 1S 0.02531 0.08434 0.01019 -0.15327 0.09477 57 19 H 1S 0.01038 0.06938 -0.00760 -0.12068 0.14556 6 7 8 9 10 O O O O O Eigenvalues -- -0.90177 -0.84542 -0.77221 -0.74799 -0.71340 1 1 C 1S -0.14135 -0.17769 0.19557 0.16522 -0.13675 2 1PX -0.14479 0.22326 -0.00654 -0.04854 0.09889 3 1PY 0.02131 -0.00799 0.30994 -0.08034 0.13451 4 1PZ -0.08414 0.13113 -0.08076 0.02173 0.05134 5 2 C 1S 0.10115 -0.20564 0.22331 -0.12987 0.16820 6 1PX 0.14074 0.17439 0.09453 0.07385 -0.12030 7 1PY 0.14006 0.13634 -0.25514 -0.08086 0.03884 8 1PZ 0.04372 0.06803 0.14378 0.06637 -0.09417 9 3 H 1S 0.11563 -0.07538 -0.25296 0.00990 -0.06971 10 4 C 1S 0.27825 -0.20090 -0.29989 0.03220 -0.13092 11 1PX -0.16519 -0.11721 -0.02172 0.14826 -0.19147 12 1PY -0.05101 -0.07067 0.18555 0.07067 -0.05890 13 1PZ -0.09067 -0.06307 -0.06345 0.08540 -0.10541 14 5 C 1S -0.30201 -0.16774 -0.28458 -0.07737 0.10766 15 1PX 0.13618 -0.14888 0.05376 -0.13947 0.19415 16 1PY 0.06449 -0.04166 -0.17147 -0.07855 0.08645 17 1PZ 0.06949 -0.09215 0.08844 -0.07330 0.10765 18 6 C 1S -0.25667 0.30816 0.10342 0.16088 -0.19527 19 1PX -0.03952 -0.12192 -0.06907 -0.04786 0.07044 20 1PY -0.20663 -0.14720 -0.22795 0.05305 -0.09820 21 1PZ 0.03252 -0.04033 0.02121 -0.04726 0.07694 22 7 C 1S 0.30689 0.26960 0.10909 -0.13759 0.19860 23 1PX 0.07877 -0.16659 -0.13702 -0.00063 -0.05211 24 1PY -0.14386 0.05783 0.14449 0.11077 -0.12933 25 1PZ 0.09420 -0.12825 -0.13006 -0.03022 0.00453 26 8 H 1S -0.12621 -0.06401 -0.24865 -0.05062 0.05740 27 9 H 1S -0.12365 0.19668 0.05437 0.11649 -0.15934 28 10 H 1S 0.15346 0.17813 0.05982 -0.10507 0.16839 29 11 S 1S -0.04180 0.02811 0.01241 -0.42916 -0.29343 30 1PX 0.01425 -0.03049 -0.00496 -0.01789 -0.02049 31 1PY 0.00074 -0.03658 0.01609 -0.00462 0.00003 32 1PZ -0.04983 0.07571 -0.02000 -0.08554 -0.00208 33 1D 0 -0.00091 0.00717 -0.00211 -0.00087 0.00104 34 1D+1 0.00477 -0.00522 0.00065 0.00472 -0.00101 35 1D-1 0.00857 0.00408 -0.00059 0.01333 -0.00190 36 1D+2 -0.00291 0.01054 0.00044 -0.00687 -0.00623 37 1D-2 -0.00224 0.00071 -0.00225 0.00020 0.00129 38 12 O 1S 0.05707 -0.04576 -0.05202 0.42949 0.27714 39 1PX -0.04123 -0.05199 0.00907 -0.07879 -0.01393 40 1PY 0.04275 0.03735 -0.04641 0.26383 0.14371 41 1PZ 0.01346 0.06028 -0.01117 -0.01442 -0.04017 42 13 O 1S 0.06633 -0.01335 -0.02042 0.41225 0.29571 43 1PX 0.00595 -0.00851 0.00043 -0.03398 -0.03552 44 1PY 0.00474 -0.00796 0.01287 -0.14473 -0.14328 45 1PZ -0.01078 0.02117 -0.00422 -0.14208 -0.10924 46 14 C 1S -0.32883 0.32386 -0.16445 -0.09074 0.24263 47 1PX 0.03135 0.09283 -0.06849 -0.16139 0.11488 48 1PY 0.00209 0.02088 0.14515 -0.00876 0.00267 49 1PZ 0.01193 0.05902 -0.07871 -0.02578 0.13589 50 15 H 1S -0.13328 0.21169 -0.07199 -0.10350 0.18374 51 16 H 1S -0.14655 0.15871 -0.17817 -0.06329 0.15191 52 17 C 1S 0.37086 0.26847 -0.15045 0.09727 -0.21481 53 1PX -0.01417 0.09409 -0.03591 0.14379 -0.10924 54 1PY 0.00086 0.05686 -0.17705 0.05880 -0.12015 55 1PZ -0.00240 0.05234 0.04767 0.01868 -0.07864 56 18 H 1S 0.15800 0.19137 -0.07222 0.10891 -0.17166 57 19 H 1S 0.17057 0.13317 -0.17520 0.07005 -0.13754 11 12 13 14 15 O O O O O Eigenvalues -- -0.63215 -0.60979 -0.59014 -0.56579 -0.54381 1 1 C 1S -0.10205 -0.02845 0.20244 0.05894 0.01927 2 1PX -0.14780 0.08527 0.15946 -0.10028 -0.11258 3 1PY 0.05705 0.26930 -0.03151 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0.00000 52 17 C 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 16 H 1S 0.82724 52 17 C 1S 0.00000 1.13748 53 1PX 0.00000 0.00000 0.93162 54 1PY 0.00000 0.00000 0.00000 1.02463 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.99383 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 0.85096 57 19 H 1S 0.00000 0.85327 Gross orbital populations: 1 1 1 C 1S 1.08939 2 1PX 0.90059 3 1PY 0.93139 4 1PZ 0.88430 5 2 C 1S 1.08697 6 1PX 1.01056 7 1PY 0.99039 8 1PZ 1.06729 9 3 H 1S 0.83876 10 4 C 1S 1.11257 11 1PX 1.01257 12 1PY 1.06740 13 1PZ 1.05179 14 5 C 1S 1.10875 15 1PX 0.96102 16 1PY 1.04554 17 1PZ 0.95998 18 6 C 1S 1.10566 19 1PX 1.06243 20 1PY 0.98685 21 1PZ 1.05747 22 7 C 1S 1.10822 23 1PX 0.99651 24 1PY 1.00778 25 1PZ 0.94544 26 8 H 1S 0.85753 27 9 H 1S 0.84667 28 10 H 1S 0.85806 29 11 S 1S 1.87729 30 1PX 0.83184 31 1PY 0.77389 32 1PZ 0.85344 33 1D 0 0.06994 34 1D+1 0.01670 35 1D-1 0.13197 36 1D+2 0.18167 37 1D-2 0.07705 38 12 O 1S 1.88456 39 1PX 1.61980 40 1PY 1.42407 41 1PZ 1.71055 42 13 O 1S 1.87451 43 1PX 1.64190 44 1PY 1.47669 45 1PZ 1.62227 46 14 C 1S 1.12753 47 1PX 1.09433 48 1PY 1.16873 49 1PZ 1.14217 50 15 H 1S 0.82819 51 16 H 1S 0.82724 52 17 C 1S 1.13748 53 1PX 0.93162 54 1PY 1.02463 55 1PZ 0.99383 56 18 H 1S 0.85096 57 19 H 1S 0.85327 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.805670 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.155220 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.838765 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.244336 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.075282 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212420 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.057947 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857531 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846668 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858062 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.813776 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.638981 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.615368 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.532759 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.828191 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.827237 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.087561 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850961 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.853266 Mulliken charges: 1 1 C 0.194330 2 C -0.155220 3 H 0.161235 4 C -0.244336 5 C -0.075282 6 C -0.212420 7 C -0.057947 8 H 0.142469 9 H 0.153332 10 H 0.141938 11 S 1.186224 12 O -0.638981 13 O -0.615368 14 C -0.532759 15 H 0.171809 16 H 0.172763 17 C -0.087561 18 H 0.149039 19 H 0.146734 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.194330 2 C -0.155220 4 C -0.083101 5 C 0.067187 6 C -0.059088 7 C 0.083991 11 S 1.186224 12 O -0.638981 13 O -0.615368 14 C -0.188188 17 C 0.208212 APT charges: 1 1 C 0.194330 2 C -0.155220 3 H 0.161235 4 C -0.244336 5 C -0.075282 6 C -0.212420 7 C -0.057947 8 H 0.142469 9 H 0.153332 10 H 0.141938 11 S 1.186224 12 O -0.638981 13 O -0.615368 14 C -0.532759 15 H 0.171809 16 H 0.172763 17 C -0.087561 18 H 0.149039 19 H 0.146734 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.194330 2 C -0.155220 4 C -0.083101 5 C 0.067187 6 C -0.059088 7 C 0.083991 11 S 1.186224 12 O -0.638981 13 O -0.615368 14 C -0.188188 17 C 0.208212 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2346 Y= 1.4507 Z= 2.3892 Tot= 2.8049 N-N= 3.411401389226D+02 E-N=-6.108638824397D+02 KE=-3.439395567447D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.167809 -0.908462 2 O -1.097271 -1.058556 3 O -1.082943 -0.917842 4 O -1.014750 -1.014858 5 O -0.988390 -1.004348 6 O -0.901771 -0.910274 7 O -0.845418 -0.861333 8 O -0.772206 -0.777988 9 O -0.747989 -0.657700 10 O -0.713403 -0.684405 11 O -0.632150 -0.623184 12 O -0.609794 -0.580932 13 O -0.590136 -0.607671 14 O -0.565785 -0.456781 15 O -0.543810 -0.407906 16 O -0.534920 -0.434448 17 O -0.526037 -0.525527 18 O -0.517325 -0.444814 19 O -0.510121 -0.513468 20 O -0.495435 -0.484526 21 O -0.478259 -0.442093 22 O -0.453716 -0.438974 23 O -0.441831 -0.338284 24 O -0.432706 -0.424175 25 O -0.425789 -0.295261 26 O -0.398494 -0.382256 27 O -0.376481 -0.371362 28 O -0.342055 -0.289772 29 O -0.309750 -0.339780 30 V -0.032980 -0.294594 31 V -0.010772 -0.167000 32 V 0.021330 -0.132192 33 V 0.032350 -0.273675 34 V 0.045357 -0.205024 35 V 0.094023 -0.214733 36 V 0.103508 -0.056666 37 V 0.142449 -0.216378 38 V 0.144436 -0.210607 39 V 0.160560 -0.228842 40 V 0.170710 -0.198276 41 V 0.182985 -0.218116 42 V 0.187951 -0.205615 43 V 0.194537 -0.212492 44 V 0.207804 -0.222289 45 V 0.208817 -0.237305 46 V 0.212696 -0.258277 47 V 0.215054 -0.242628 48 V 0.215617 -0.242872 49 V 0.224237 -0.220932 50 V 0.226327 -0.218027 51 V 0.227942 -0.233848 52 V 0.234726 -0.243821 53 V 0.282437 -0.063702 54 V 0.292025 -0.120913 55 V 0.297814 -0.096842 56 V 0.303465 -0.102814 57 V 0.333878 -0.038909 Total kinetic energy from orbitals=-3.439395567447D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.684 4.951 123.528 18.742 1.840 52.400 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 0.000000099 0.000000777 -0.000000242 2 6 0.000000059 -0.000000567 0.000000251 3 1 -0.000000052 0.000000060 -0.000000020 4 6 0.000000146 -0.000000518 0.000000247 5 6 -0.000000267 -0.000000382 -0.000000074 6 6 0.000000055 -0.000000445 0.000000229 7 6 -0.000000250 0.000000716 -0.000000522 8 1 -0.000000016 0.000000194 -0.000000098 9 1 0.000000136 0.000000019 0.000000086 10 1 0.000000049 0.000000076 0.000000062 11 16 -0.001619037 -0.000432985 0.002132000 12 8 -0.000115638 0.000062568 0.000070198 13 8 0.000000023 0.000000120 0.000000040 14 6 0.001618877 0.000432872 -0.002132022 15 1 0.000000040 -0.000000034 -0.000000002 16 1 0.000000039 0.000000033 -0.000000015 17 6 0.000115768 -0.000062601 -0.000069961 18 1 -0.000000049 -0.000000001 -0.000000100 19 1 0.000000019 0.000000097 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.002132022 RMS 0.000508735 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 0.006105113 RMS 0.001341474 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 --- -0.05373 0.00625 0.00776 0.00870 0.01092 Eigenvalues --- 0.01539 0.01712 0.01976 0.02273 0.02312 Eigenvalues --- 0.02597 0.02741 0.02906 0.03055 0.03303 Eigenvalues --- 0.03534 0.06419 0.07476 0.08038 0.08622 Eigenvalues --- 0.09602 0.10311 0.10837 0.10941 0.11152 Eigenvalues --- 0.11292 0.13874 0.14810 0.14984 0.16481 Eigenvalues --- 0.19484 0.23239 0.25235 0.26254 0.26379 Eigenvalues --- 0.26800 0.27224 0.27462 0.28036 0.28084 Eigenvalues --- 0.30319 0.40460 0.41631 0.43594 0.46441 Eigenvalues --- 0.49146 0.59097 0.64022 0.67095 0.70695 Eigenvalues --- 0.84894 Eigenvectors required to have negative eigenvalues: R15 D9 D18 D21 D11 1 -0.68834 0.30270 -0.29177 -0.25155 0.23612 R13 R16 R3 A19 D12 1 0.17311 -0.17093 0.14250 -0.13823 -0.11773 RFO step: Lambda0=2.907986818D-04 Lambda=-4.66502076D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01896307 RMS(Int)= 0.00017664 Iteration 2 RMS(Cart)= 0.00026234 RMS(Int)= 0.00005164 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00005164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75609 -0.00117 0.00000 0.00353 0.00353 2.75961 R2 2.75990 -0.00011 0.00000 0.00019 0.00019 2.76010 R3 2.59677 0.00022 0.00000 0.00042 0.00042 2.59718 R4 2.75535 -0.00015 0.00000 0.00314 0.00314 2.75850 R5 2.59219 -0.00111 0.00000 -0.00644 -0.00644 2.58576 R6 2.05873 0.00000 0.00000 0.00033 0.00033 2.05906 R7 2.55938 0.00016 0.00000 -0.00064 -0.00065 2.55873 R8 2.55917 0.00013 0.00000 -0.00132 -0.00132 2.55785 R9 2.06043 0.00000 0.00000 0.00008 0.00008 2.06051 R10 2.73615 0.00028 0.00000 0.00139 0.00139 2.73753 R11 2.05538 0.00000 0.00000 0.00031 0.00031 2.05569 R12 2.05992 0.00000 0.00000 0.00010 0.00010 2.06002 R13 2.74720 0.00027 0.00000 -0.00373 -0.00373 2.74346 R14 2.69259 0.00000 0.00000 0.00206 0.00206 2.69465 R15 3.88345 -0.00183 0.00000 0.09018 0.09017 3.97362 R16 4.07017 -0.00034 0.00000 0.01087 0.01084 4.08102 R17 2.04576 0.00000 0.00000 0.00225 0.00225 2.04801 R18 2.04430 0.00000 0.00000 0.00172 0.00172 2.04602 R19 2.05039 -0.00009 0.00000 -0.00105 -0.00100 2.04939 R20 2.04771 0.00000 0.00000 -0.00072 -0.00072 2.04698 A1 2.05171 0.00024 0.00000 0.00035 0.00035 2.05206 A2 2.12239 -0.00152 0.00000 -0.00024 -0.00024 2.12214 A3 2.10230 0.00118 0.00000 -0.00020 -0.00020 2.10210 A4 2.06250 0.00049 0.00000 -0.00170 -0.00171 2.06079 A5 2.11000 -0.00297 0.00000 0.00270 0.00270 2.11270 A6 2.10342 0.00240 0.00000 -0.00049 -0.00049 2.10293 A7 2.04293 0.00017 0.00000 -0.00024 -0.00024 2.04269 A8 2.12199 -0.00035 0.00000 0.00038 0.00038 2.12237 A9 2.11826 0.00017 0.00000 -0.00013 -0.00013 2.11812 A10 2.12333 -0.00044 0.00000 0.00048 0.00048 2.12380 A11 2.04248 0.00022 0.00000 -0.00111 -0.00112 2.04136 A12 2.11732 0.00022 0.00000 0.00065 0.00065 2.11797 A13 2.09774 0.00000 0.00000 0.00053 0.00053 2.09827 A14 2.12712 0.00000 0.00000 0.00021 0.00021 2.12733 A15 2.05831 0.00000 0.00000 -0.00074 -0.00074 2.05756 A16 2.10853 0.00003 0.00000 0.00007 0.00007 2.10860 A17 2.12067 -0.00002 0.00000 0.00030 0.00030 2.12097 A18 2.05397 -0.00002 0.00000 -0.00037 -0.00037 2.05360 A19 2.28138 0.00000 0.00000 -0.00450 -0.00450 2.27688 A20 2.12991 -0.00445 0.00000 -0.01101 -0.01118 2.11873 A21 1.99245 -0.00316 0.00000 -0.00491 -0.00468 1.98777 A22 2.14629 0.00000 0.00000 -0.00320 -0.00325 2.14304 A23 2.11939 0.00000 0.00000 -0.00156 -0.00162 2.11777 A24 1.96420 0.00000 0.00000 -0.00113 -0.00119 1.96301 A25 1.71762 -0.00611 0.00000 -0.01422 -0.01419 1.70342 A26 2.16007 0.00065 0.00000 0.00466 0.00442 2.16449 A27 2.13066 0.00042 0.00000 0.00238 0.00229 2.13295 A28 1.72678 0.00460 0.00000 0.02042 0.02044 1.74722 A29 1.98098 -0.00085 0.00000 -0.00234 -0.00250 1.97848 D1 -0.02501 -0.00070 0.00000 0.00372 0.00372 -0.02129 D2 -3.03801 -0.00013 0.00000 -0.00074 -0.00074 -3.03875 D3 2.99212 -0.00152 0.00000 0.00288 0.00288 2.99500 D4 -0.02088 -0.00096 0.00000 -0.00158 -0.00158 -0.02246 D5 -3.13978 -0.00009 0.00000 -0.00284 -0.00284 3.14057 D6 -0.00054 0.00018 0.00000 -0.00195 -0.00195 -0.00249 D7 0.12478 0.00092 0.00000 -0.00201 -0.00201 0.12277 D8 -3.01917 0.00120 0.00000 -0.00112 -0.00112 -3.02029 D9 0.46546 0.00046 0.00000 0.00738 0.00737 0.47283 D10 -3.04700 0.00046 0.00000 -0.01262 -0.01261 -3.05961 D11 -2.80416 -0.00046 0.00000 0.00656 0.00655 -2.79761 D12 -0.03343 -0.00046 0.00000 -0.01344 -0.01343 -0.04686 D13 0.03826 0.00077 0.00000 -0.00346 -0.00346 0.03480 D14 -3.11527 0.00050 0.00000 -0.00235 -0.00235 -3.11762 D15 3.05176 -0.00020 0.00000 0.00122 0.00122 3.05297 D16 -0.10178 -0.00048 0.00000 0.00234 0.00233 -0.09944 D17 1.05102 -0.00384 0.00000 -0.01625 -0.01624 1.03478 D18 -0.41082 -0.00068 0.00000 0.03466 0.03466 -0.37615 D19 2.90356 -0.00230 0.00000 -0.00028 -0.00029 2.90327 D20 -1.95896 -0.00311 0.00000 -0.02073 -0.02073 -1.97969 D21 2.86239 0.00005 0.00000 0.03018 0.03018 2.89256 D22 -0.10643 -0.00156 0.00000 -0.00476 -0.00477 -0.11120 D23 0.01501 0.00029 0.00000 -0.00027 -0.00027 0.01473 D24 -3.13200 -0.00006 0.00000 -0.00028 -0.00028 -3.13228 D25 -3.12904 0.00058 0.00000 0.00065 0.00065 -3.12839 D26 0.00714 0.00022 0.00000 0.00064 0.00064 0.00778 D27 -0.02465 -0.00030 0.00000 0.00121 0.00121 -0.02344 D28 3.12435 -0.00025 0.00000 0.00148 0.00148 3.12584 D29 3.12939 -0.00001 0.00000 0.00006 0.00006 3.12944 D30 -0.00479 0.00004 0.00000 0.00033 0.00033 -0.00446 D31 -0.00251 -0.00024 0.00000 0.00069 0.00069 -0.00181 D32 -3.13889 0.00011 0.00000 0.00070 0.00070 -3.13819 D33 3.13196 -0.00028 0.00000 0.00043 0.00043 3.13239 D34 -0.00443 0.00006 0.00000 0.00044 0.00044 -0.00399 D35 1.77199 0.00035 0.00000 0.00951 0.00960 1.78160 D36 2.34239 -0.00035 0.00000 0.00259 0.00250 2.34489 D37 -0.69784 -0.00001 0.00000 0.00097 0.00082 -0.69702 D38 -2.87114 0.00000 0.00000 -0.00325 -0.00318 -2.87432 Item Value Threshold Converged? Maximum Force 0.006105 0.000450 NO RMS Force 0.001341 0.000300 NO Maximum Displacement 0.063931 0.001800 NO RMS Displacement 0.019120 0.001200 NO Predicted change in Energy=-8.876116D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498108 -0.344548 0.878659 2 6 0 -0.749962 0.998602 0.363812 3 1 0 -1.252412 -2.393303 0.910963 4 6 0 -1.449277 -1.394334 0.522960 5 6 0 -1.915681 1.199036 -0.491608 6 6 0 -2.771031 0.189221 -0.775804 7 6 0 -2.529469 -1.139953 -0.252831 8 1 0 -2.073585 2.203791 -0.884612 9 1 0 -3.648610 0.338292 -1.401101 10 1 0 -3.243205 -1.922619 -0.510447 11 16 0 2.062432 -0.313042 -0.275831 12 8 0 1.785046 1.104485 -0.421902 13 8 0 1.803166 -1.402349 -1.158736 14 6 0 0.662824 -0.653761 1.546129 15 1 0 1.236739 0.082071 2.097228 16 1 0 0.879002 -1.667116 1.860190 17 6 0 0.154861 2.007674 0.551905 18 1 0 0.908248 2.009405 1.331988 19 1 0 0.100410 2.941306 0.005346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460325 0.000000 3 H 2.183441 3.472298 0.000000 4 C 1.460581 2.498102 1.089607 0.000000 5 C 2.503957 1.459733 3.913060 2.823553 0.000000 6 C 2.861526 2.457344 3.438142 2.437512 1.353557 7 C 2.457512 2.849616 2.134521 1.354022 2.429942 8 H 3.476389 2.182434 5.003168 3.913760 1.090374 9 H 3.948321 3.457324 4.306858 3.397215 2.138013 10 H 3.457670 3.938797 2.491025 2.136631 3.392256 11 S 2.808951 3.168456 4.089518 3.760234 4.261259 12 O 3.000658 2.656092 4.820498 4.194962 3.702591 13 O 3.250505 3.821149 3.821283 3.661496 4.587166 14 C 1.374370 2.474700 2.664127 2.460954 3.772787 15 H 2.162547 2.791369 3.705479 3.445689 4.229354 16 H 2.146863 3.463917 2.443625 2.698792 4.642848 17 C 2.462943 1.368324 4.634430 3.761351 2.455599 18 H 2.779287 2.169965 4.922352 4.218755 3.457857 19 H 3.452207 2.150751 5.577484 4.633274 2.710552 6 7 8 9 10 6 C 0.000000 7 C 1.448639 0.000000 8 H 2.134657 3.433307 0.000000 9 H 1.087826 2.180873 2.495506 0.000000 10 H 2.180190 1.090115 4.305260 2.463602 0.000000 11 S 4.885141 4.665818 4.879723 5.857173 5.549375 12 O 4.660557 4.866325 4.038763 5.574092 5.869796 13 O 4.858293 4.434099 5.301753 5.728039 5.114374 14 C 4.230053 3.696400 4.643494 5.315901 4.593100 15 H 4.932343 4.604393 4.934704 6.014199 5.557755 16 H 4.870029 4.044803 5.588884 5.929329 4.762120 17 C 3.691941 4.214355 2.658574 4.589931 5.303079 18 H 4.614428 4.924226 3.720541 5.570220 6.007490 19 H 4.053312 4.862056 2.462155 4.775869 5.924826 11 12 13 14 15 11 S 0.000000 12 O 1.451779 0.000000 13 O 1.425948 2.612942 0.000000 14 C 2.322613 2.867744 3.029366 0.000000 15 H 2.543480 2.773443 3.622932 1.083761 0.000000 16 H 2.792241 3.702787 3.168295 1.082707 1.801060 17 C 3.116039 2.102749 4.155894 2.886130 2.695631 18 H 3.051390 2.159580 4.317945 2.683010 2.099551 19 H 3.810430 2.528726 4.808514 3.951560 3.720543 16 17 18 19 16 H 0.000000 17 C 3.967376 0.000000 18 H 3.714385 1.084492 0.000000 19 H 5.028340 1.083218 1.811359 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 -0.488605 -0.334781 0.880579 2 6 0 -0.762619 0.998858 0.352496 3 1 0 -1.213300 -2.393596 0.939855 4 6 0 -1.426675 -1.401893 0.542064 5 6 0 -1.935986 1.173171 -0.498177 6 6 0 -2.778409 0.148181 -0.766199 7 6 0 -2.514839 -1.171541 -0.230084 8 1 0 -2.110515 2.171158 -0.901262 9 1 0 -3.661612 0.277794 -1.387904 10 1 0 -3.218765 -1.967106 -0.474861 11 16 0 2.064544 -0.279570 -0.289289 12 8 0 1.766055 1.132154 -0.449292 13 8 0 1.815830 -1.382173 -1.158620 14 6 0 0.680453 -0.620004 1.544540 15 1 0 1.246932 0.129992 2.084118 16 1 0 0.912919 -1.626635 1.868438 17 6 0 0.128731 2.022746 0.524139 18 1 0 0.886487 2.043854 1.299693 19 1 0 0.057776 2.949396 -0.032318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6578950 0.8113380 0.6891578 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 341.1009437134 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\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.007587 -0.001442 -0.005023 Ang= 1.06 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) = -0.540760534648E-02 A.U. after 15 cycles NFock= 14 Conv=0.79D-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 -0.000217402 0.000068923 -0.000082285 2 6 -0.000228325 -0.000231150 -0.000031877 3 1 0.000001065 -0.000000646 -0.000002632 4 6 0.000051575 0.000026927 0.000039281 5 6 0.000058591 0.000020799 0.000062835 6 6 -0.000022470 -0.000064970 0.000002355 7 6 -0.000032838 0.000043323 -0.000033336 8 1 -0.000000861 -0.000001098 0.000000231 9 1 0.000002582 -0.000000266 0.000000131 10 1 0.000000914 -0.000000284 -0.000000091 11 16 0.000108534 -0.000165835 -0.000030446 12 8 -0.000063476 0.000269140 -0.000013289 13 8 -0.000009317 -0.000028612 -0.000030259 14 6 0.000149744 -0.000006858 0.000018369 15 1 -0.000031362 0.000013999 0.000066426 16 1 -0.000034474 -0.000026810 0.000062155 17 6 0.000346735 0.000007054 -0.000122647 18 1 -0.000022245 0.000003214 0.000063980 19 1 -0.000056972 0.000073150 0.000031102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346735 RMS 0.000092646 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 0.000342884 RMS 0.000080626 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 --- -0.05416 0.00624 0.00776 0.00870 0.01092 Eigenvalues --- 0.01535 0.01719 0.01969 0.02275 0.02310 Eigenvalues --- 0.02650 0.02740 0.02885 0.03055 0.03287 Eigenvalues --- 0.03536 0.06417 0.07491 0.08037 0.08617 Eigenvalues --- 0.09604 0.10311 0.10837 0.10941 0.11152 Eigenvalues --- 0.11292 0.13874 0.14810 0.14984 0.16481 Eigenvalues --- 0.19485 0.23260 0.25251 0.26254 0.26378 Eigenvalues --- 0.26801 0.27222 0.27462 0.28037 0.28086 Eigenvalues --- 0.30314 0.40460 0.41639 0.43599 0.46440 Eigenvalues --- 0.49177 0.59171 0.64022 0.67095 0.70697 Eigenvalues --- 0.85068 Eigenvectors required to have negative eigenvalues: R15 D9 D18 D21 D11 1 -0.68933 0.30180 -0.29215 -0.25019 0.23408 R13 R16 R3 A19 R1 1 0.17153 -0.17141 0.14194 -0.13764 -0.11589 RFO step: Lambda0=3.089611758D-08 Lambda=-1.56319109D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00110161 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75961 -0.00005 0.00000 -0.00004 -0.00004 2.75958 R2 2.76010 -0.00004 0.00000 -0.00001 -0.00001 2.76009 R3 2.59718 0.00015 0.00000 -0.00013 -0.00013 2.59705 R4 2.75850 -0.00005 0.00000 -0.00018 -0.00018 2.75831 R5 2.58576 0.00030 0.00000 0.00029 0.00029 2.58605 R6 2.05906 0.00000 0.00000 -0.00001 -0.00001 2.05904 R7 2.55873 0.00002 0.00000 0.00002 0.00002 2.55875 R8 2.55785 0.00003 0.00000 0.00006 0.00006 2.55791 R9 2.06051 0.00000 0.00000 -0.00001 -0.00001 2.06050 R10 2.73753 -0.00005 0.00000 -0.00002 -0.00002 2.73751 R11 2.05569 0.00000 0.00000 -0.00002 -0.00002 2.05567 R12 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R13 2.74346 0.00020 0.00000 0.00016 0.00016 2.74363 R14 2.69465 0.00004 0.00000 -0.00014 -0.00014 2.69452 R15 3.97362 0.00002 0.00000 -0.00046 -0.00046 3.97316 R16 4.08102 0.00001 0.00000 0.00046 0.00046 4.08147 R17 2.04801 0.00003 0.00000 -0.00007 -0.00007 2.04794 R18 2.04602 0.00004 0.00000 0.00000 0.00000 2.04602 R19 2.04939 0.00003 0.00000 0.00011 0.00011 2.04950 R20 2.04698 0.00005 0.00000 0.00012 0.00012 2.04710 A1 2.05206 0.00001 0.00000 -0.00001 -0.00001 2.05205 A2 2.12214 0.00002 0.00000 -0.00009 -0.00009 2.12205 A3 2.10210 -0.00002 0.00000 0.00016 0.00016 2.10227 A4 2.06079 -0.00001 0.00000 0.00010 0.00010 2.06089 A5 2.11270 0.00009 0.00000 -0.00031 -0.00031 2.11240 A6 2.10293 -0.00007 0.00000 0.00027 0.00027 2.10320 A7 2.04269 0.00000 0.00000 0.00003 0.00003 2.04272 A8 2.12237 0.00001 0.00000 -0.00005 -0.00005 2.12232 A9 2.11812 0.00000 0.00000 0.00002 0.00002 2.11815 A10 2.12380 0.00002 0.00000 -0.00005 -0.00005 2.12375 A11 2.04136 -0.00001 0.00000 0.00006 0.00006 2.04142 A12 2.11797 -0.00001 0.00000 -0.00001 -0.00001 2.11796 A13 2.09827 -0.00001 0.00000 0.00000 0.00000 2.09827 A14 2.12733 0.00001 0.00000 -0.00001 -0.00001 2.12732 A15 2.05756 0.00001 0.00000 0.00001 0.00001 2.05758 A16 2.10860 -0.00001 0.00000 0.00003 0.00003 2.10862 A17 2.12097 0.00001 0.00000 -0.00002 -0.00002 2.12095 A18 2.05360 0.00001 0.00000 -0.00001 -0.00001 2.05360 A19 2.27688 -0.00002 0.00000 0.00022 0.00022 2.27710 A20 2.11873 0.00018 0.00000 -0.00054 -0.00054 2.11819 A21 1.98777 0.00011 0.00000 -0.00088 -0.00088 1.98689 A22 2.14304 -0.00002 0.00000 0.00012 0.00012 2.14316 A23 2.11777 -0.00002 0.00000 0.00006 0.00006 2.11783 A24 1.96301 0.00001 0.00000 -0.00002 -0.00002 1.96299 A25 1.70342 0.00034 0.00000 0.00098 0.00098 1.70440 A26 2.16449 -0.00005 0.00000 -0.00039 -0.00040 2.16410 A27 2.13295 -0.00002 0.00000 0.00002 0.00001 2.13297 A28 1.74722 -0.00021 0.00000 0.00064 0.00064 1.74786 A29 1.97848 0.00005 0.00000 0.00010 0.00010 1.97858 D1 -0.02129 0.00004 0.00000 0.00076 0.00076 -0.02054 D2 -3.03875 0.00000 0.00000 0.00017 0.00017 -3.03857 D3 2.99500 0.00009 0.00000 0.00132 0.00132 2.99632 D4 -0.02246 0.00005 0.00000 0.00074 0.00074 -0.02172 D5 3.14057 0.00000 0.00000 -0.00051 -0.00051 3.14006 D6 -0.00249 -0.00001 0.00000 -0.00049 -0.00049 -0.00298 D7 0.12277 -0.00005 0.00000 -0.00105 -0.00105 0.12172 D8 -3.02029 -0.00007 0.00000 -0.00103 -0.00103 -3.02132 D9 0.47283 0.00003 0.00000 -0.00145 -0.00145 0.47139 D10 -3.05961 -0.00009 0.00000 -0.00095 -0.00095 -3.06056 D11 -2.79761 0.00009 0.00000 -0.00088 -0.00088 -2.79848 D12 -0.04686 -0.00003 0.00000 -0.00038 -0.00038 -0.04724 D13 0.03480 -0.00005 0.00000 -0.00057 -0.00057 0.03423 D14 -3.11762 -0.00003 0.00000 -0.00047 -0.00047 -3.11809 D15 3.05297 0.00001 0.00000 -0.00003 -0.00003 3.05294 D16 -0.09944 0.00003 0.00000 0.00006 0.00006 -0.09938 D17 1.03478 0.00020 0.00000 0.00114 0.00114 1.03592 D18 -0.37615 -0.00001 0.00000 -0.00001 -0.00001 -0.37616 D19 2.90327 0.00018 0.00000 0.00262 0.00262 2.90589 D20 -1.97969 0.00016 0.00000 0.00056 0.00056 -1.97913 D21 2.89256 -0.00006 0.00000 -0.00059 -0.00059 2.89198 D22 -0.11120 0.00014 0.00000 0.00204 0.00204 -0.10916 D23 0.01473 -0.00002 0.00000 -0.00001 -0.00001 0.01472 D24 -3.13228 0.00000 0.00000 0.00001 0.00001 -3.13227 D25 -3.12839 -0.00003 0.00000 0.00001 0.00001 -3.12839 D26 0.00778 -0.00001 0.00000 0.00002 0.00002 0.00781 D27 -0.02344 0.00002 0.00000 0.00007 0.00007 -0.02337 D28 3.12584 0.00002 0.00000 0.00006 0.00006 3.12590 D29 3.12944 0.00000 0.00000 -0.00003 -0.00003 3.12941 D30 -0.00446 0.00000 0.00000 -0.00004 -0.00004 -0.00450 D31 -0.00181 0.00001 0.00000 0.00023 0.00023 -0.00158 D32 -3.13819 0.00000 0.00000 0.00022 0.00022 -3.13798 D33 3.13239 0.00002 0.00000 0.00024 0.00024 3.13263 D34 -0.00399 0.00000 0.00000 0.00022 0.00022 -0.00376 D35 1.78160 -0.00001 0.00000 -0.00006 -0.00006 1.78153 D36 2.34489 0.00002 0.00000 -0.00036 -0.00036 2.34453 D37 -0.69702 0.00003 0.00000 -0.00036 -0.00036 -0.69738 D38 -2.87432 0.00000 0.00000 -0.00087 -0.00087 -2.87518 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.004508 0.001800 NO RMS Displacement 0.001101 0.001200 YES Predicted change in Energy=-7.661416D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498364 -0.344830 0.878744 2 6 0 -0.749792 0.998171 0.363355 3 1 0 -1.252830 -2.393535 0.911055 4 6 0 -1.449604 -1.394552 0.523064 5 6 0 -1.915606 1.198851 -0.491716 6 6 0 -2.771206 0.189149 -0.775708 7 6 0 -2.529765 -1.140038 -0.252743 8 1 0 -2.073413 2.203605 -0.884750 9 1 0 -3.648880 0.338362 -1.400823 10 1 0 -3.243577 -1.922632 -0.510358 11 16 0 2.063649 -0.312126 -0.277491 12 8 0 1.785874 1.105449 -0.423218 13 8 0 1.804529 -1.401465 -1.160282 14 6 0 0.661973 -0.653723 1.547253 15 1 0 1.236115 0.082474 2.097557 16 1 0 0.877640 -1.666795 1.862575 17 6 0 0.155594 2.006941 0.551473 18 1 0 0.908668 2.008095 1.331939 19 1 0 0.100380 2.941457 0.006380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460306 0.000000 3 H 2.183450 3.472275 0.000000 4 C 1.460576 2.498072 1.089599 0.000000 5 C 2.503934 1.459637 3.913090 2.823592 0.000000 6 C 2.861495 2.457253 3.438153 2.437529 1.353588 7 C 2.457480 2.849529 2.134536 1.354031 2.429959 8 H 3.476379 2.182386 5.003196 3.913797 1.090371 9 H 3.948281 3.457221 4.306866 3.397226 2.138025 10 H 3.457637 3.938708 2.491032 2.136625 3.392271 11 S 2.811024 3.169070 4.091936 3.762377 4.261855 12 O 3.002692 2.657030 4.822541 4.196877 3.703292 13 O 3.252294 3.821554 3.823884 3.663752 4.587813 14 C 1.374300 2.474560 2.664239 2.461006 3.772710 15 H 2.162524 2.791018 3.705841 3.445827 4.228945 16 H 2.146835 3.463847 2.443858 2.698976 4.642934 17 C 2.462843 1.368477 4.634345 3.761333 2.455834 18 H 2.778738 2.169929 4.921744 4.218262 3.457907 19 H 3.452419 2.150950 5.577791 4.633615 2.710899 6 7 8 9 10 6 C 0.000000 7 C 1.448628 0.000000 8 H 2.134675 3.433313 0.000000 9 H 1.087816 2.180865 2.495507 0.000000 10 H 2.180175 1.090113 4.305262 2.463593 0.000000 11 S 4.886237 4.667494 4.879850 5.858156 5.551090 12 O 4.661635 4.867855 4.038942 5.575005 5.871307 13 O 4.859558 4.435998 5.301969 5.729269 5.116384 14 C 4.230047 3.696442 4.643414 5.315904 4.593170 15 H 4.932104 4.604378 4.934199 6.013926 5.557815 16 H 4.870230 4.045053 5.588962 5.929570 4.762425 17 C 3.692145 4.214427 2.658925 4.590167 5.303149 18 H 4.614349 4.923899 3.720852 5.570210 6.007146 19 H 4.053747 4.862449 2.462501 4.776324 5.925236 11 12 13 14 15 11 S 0.000000 12 O 1.451865 0.000000 13 O 1.425876 2.613088 0.000000 14 C 2.326171 2.870644 3.032374 0.000000 15 H 2.545854 2.775431 3.624732 1.083724 0.000000 16 H 2.796718 3.706087 3.172883 1.082708 1.801017 17 C 3.115434 2.102505 4.155277 2.885677 2.694712 18 H 3.050847 2.159823 4.317271 2.681882 2.097953 19 H 3.810618 2.529105 4.808971 3.951581 3.719771 16 17 18 19 16 H 0.000000 17 C 3.966948 0.000000 18 H 3.713133 1.084550 0.000000 19 H 5.028477 1.083280 1.811519 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 -0.489823 -0.335353 0.880761 2 6 0 -0.762485 0.998466 0.352484 3 1 0 -1.215698 -2.393795 0.938874 4 6 0 -1.428289 -1.401825 0.541349 5 6 0 -1.935397 1.173907 -0.498419 6 6 0 -2.778415 0.149533 -0.767084 7 6 0 -2.515891 -1.170531 -0.231326 8 1 0 -2.109132 2.172130 -0.901255 9 1 0 -3.661310 0.279945 -1.389043 10 1 0 -3.220139 -1.965596 -0.476788 11 16 0 2.065439 -0.279725 -0.289451 12 8 0 1.767327 1.132248 -0.448743 13 8 0 1.816823 -1.381912 -1.159218 14 6 0 0.678140 -0.621061 1.546294 15 1 0 1.244898 0.128821 2.085665 16 1 0 0.909438 -1.627634 1.871204 17 6 0 0.129826 2.021570 0.525026 18 1 0 0.886865 2.041448 1.301394 19 1 0 0.058854 2.949351 -0.029662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574883 0.8107513 0.6889233 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 341.0637198596 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\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000236 0.000183 0.000170 Ang= -0.04 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) = -0.540824257200E-02 A.U. after 13 cycles NFock= 12 Conv=0.78D-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 0.000012741 -0.000001727 -0.000002601 2 6 -0.000005279 0.000003217 0.000002946 3 1 -0.000000127 0.000000221 0.000000326 4 6 -0.000000348 -0.000001546 -0.000001355 5 6 0.000000918 0.000000076 0.000001292 6 6 0.000000038 -0.000000582 0.000000142 7 6 0.000000212 0.000000252 0.000000139 8 1 -0.000000051 -0.000000083 -0.000000029 9 1 0.000000052 0.000000047 -0.000000006 10 1 0.000000025 0.000000037 0.000000050 11 16 -0.000018846 -0.000007087 0.000019835 12 8 -0.000007934 -0.000003056 0.000010354 13 8 0.000000421 0.000003196 0.000004721 14 6 0.000000170 0.000007723 -0.000010567 15 1 0.000002858 -0.000004273 -0.000007437 16 1 0.000006211 0.000005144 -0.000010472 17 6 0.000016885 -0.000001046 -0.000006061 18 1 -0.000003182 0.000000844 0.000000678 19 1 -0.000004763 -0.000001359 -0.000001958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019835 RMS 0.000005965 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 0.000083016 RMS 0.000018362 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 --- -0.05191 0.00396 0.00777 0.00869 0.01088 Eigenvalues --- 0.01492 0.01674 0.01941 0.02246 0.02293 Eigenvalues --- 0.02470 0.02745 0.02845 0.03041 0.03252 Eigenvalues --- 0.03495 0.06356 0.07596 0.08043 0.08617 Eigenvalues --- 0.09635 0.10310 0.10837 0.10941 0.11152 Eigenvalues --- 0.11292 0.13874 0.14811 0.14986 0.16481 Eigenvalues --- 0.19502 0.23404 0.25385 0.26254 0.26380 Eigenvalues --- 0.26805 0.27220 0.27464 0.28040 0.28108 Eigenvalues --- 0.30297 0.40458 0.41672 0.43629 0.46425 Eigenvalues --- 0.49268 0.59438 0.64022 0.67094 0.70707 Eigenvalues --- 0.85639 Eigenvectors required to have negative eigenvalues: R15 D18 D9 D21 D11 1 -0.70796 -0.29415 0.27178 -0.26247 0.21236 R13 R16 R3 A19 D12 1 0.17210 -0.16684 0.13907 -0.13542 -0.12624 RFO step: Lambda0=4.644578051D-08 Lambda=-6.77667000D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033326 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75958 -0.00002 0.00000 0.00005 0.00005 2.75963 R2 2.76009 0.00000 0.00000 0.00002 0.00002 2.76011 R3 2.59705 -0.00001 0.00000 -0.00004 -0.00004 2.59701 R4 2.75831 0.00000 0.00000 0.00003 0.00003 2.75835 R5 2.58605 -0.00001 0.00000 -0.00007 -0.00007 2.58598 R6 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R7 2.55875 0.00000 0.00000 -0.00001 -0.00001 2.55873 R8 2.55791 0.00000 0.00000 -0.00002 -0.00002 2.55789 R9 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R10 2.73751 0.00000 0.00000 0.00002 0.00002 2.73753 R11 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.74363 0.00000 0.00000 -0.00008 -0.00008 2.74355 R14 2.69452 -0.00001 0.00000 -0.00001 -0.00001 2.69451 R15 3.97316 -0.00003 0.00000 0.00093 0.00093 3.97409 R16 4.08147 -0.00001 0.00000 0.00003 0.00003 4.08151 R17 2.04794 -0.00001 0.00000 0.00000 0.00000 2.04794 R18 2.04602 -0.00001 0.00000 -0.00001 -0.00001 2.04601 R19 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R20 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 A1 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A2 2.12205 -0.00002 0.00000 0.00003 0.00003 2.12208 A3 2.10227 0.00002 0.00000 -0.00002 -0.00002 2.10225 A4 2.06089 0.00001 0.00000 -0.00002 -0.00002 2.06087 A5 2.11240 -0.00004 0.00000 0.00003 0.00003 2.11243 A6 2.10320 0.00003 0.00000 -0.00001 -0.00001 2.10319 A7 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A8 2.12232 -0.00001 0.00000 0.00001 0.00001 2.12232 A9 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A10 2.12375 -0.00001 0.00000 0.00001 0.00001 2.12377 A11 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A12 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A13 2.09827 0.00000 0.00000 0.00001 0.00001 2.09827 A14 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A15 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A18 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A19 2.27710 0.00000 0.00000 0.00005 0.00005 2.27715 A20 2.11819 -0.00005 0.00000 -0.00003 -0.00003 2.11816 A21 1.98689 -0.00004 0.00000 0.00002 0.00002 1.98692 A22 2.14316 0.00000 0.00000 0.00003 0.00003 2.14319 A23 2.11783 0.00000 0.00000 0.00004 0.00004 2.11787 A24 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A25 1.70440 -0.00008 0.00000 -0.00014 -0.00014 1.70426 A26 2.16410 0.00001 0.00000 0.00006 0.00006 2.16415 A27 2.13297 0.00000 0.00000 -0.00004 -0.00004 2.13293 A28 1.74786 0.00007 0.00000 0.00040 0.00040 1.74826 A29 1.97858 -0.00001 0.00000 0.00000 0.00000 1.97858 D1 -0.02054 -0.00001 0.00000 0.00022 0.00022 -0.02031 D2 -3.03857 0.00000 0.00000 0.00021 0.00021 -3.03836 D3 2.99632 -0.00002 0.00000 0.00027 0.00027 2.99659 D4 -0.02172 -0.00001 0.00000 0.00026 0.00026 -0.02145 D5 3.14006 0.00000 0.00000 -0.00017 -0.00017 3.13989 D6 -0.00298 0.00000 0.00000 -0.00016 -0.00016 -0.00315 D7 0.12172 0.00001 0.00000 -0.00022 -0.00022 0.12150 D8 -3.02132 0.00002 0.00000 -0.00021 -0.00021 -3.02154 D9 0.47139 0.00000 0.00000 -0.00026 -0.00026 0.47113 D10 -3.06056 0.00002 0.00000 -0.00001 -0.00001 -3.06056 D11 -2.79848 -0.00001 0.00000 -0.00020 -0.00020 -2.79869 D12 -0.04724 0.00000 0.00000 0.00004 0.00004 -0.04720 D13 0.03423 0.00001 0.00000 -0.00015 -0.00015 0.03408 D14 -3.11809 0.00001 0.00000 -0.00014 -0.00014 -3.11823 D15 3.05294 0.00000 0.00000 -0.00014 -0.00014 3.05281 D16 -0.09938 -0.00001 0.00000 -0.00013 -0.00013 -0.09950 D17 1.03592 -0.00006 0.00000 -0.00032 -0.00032 1.03560 D18 -0.37616 -0.00001 0.00000 0.00024 0.00024 -0.37591 D19 2.90589 -0.00003 0.00000 0.00005 0.00005 2.90594 D20 -1.97913 -0.00004 0.00000 -0.00033 -0.00033 -1.97946 D21 2.89198 0.00000 0.00000 0.00024 0.00024 2.89221 D22 -0.10916 -0.00002 0.00000 0.00005 0.00005 -0.10912 D23 0.01472 0.00000 0.00000 0.00001 0.00001 0.01474 D24 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D25 -3.12839 0.00001 0.00000 0.00002 0.00002 -3.12837 D26 0.00781 0.00000 0.00000 0.00001 0.00001 0.00781 D27 -0.02337 0.00000 0.00000 0.00000 0.00000 -0.02338 D28 3.12590 0.00000 0.00000 0.00000 0.00000 3.12590 D29 3.12941 0.00000 0.00000 -0.00001 -0.00001 3.12940 D30 -0.00450 0.00000 0.00000 -0.00001 -0.00001 -0.00451 D31 -0.00158 0.00000 0.00000 0.00007 0.00007 -0.00151 D32 -3.13798 0.00000 0.00000 0.00008 0.00008 -3.13789 D33 3.13263 0.00000 0.00000 0.00007 0.00007 3.13270 D34 -0.00376 0.00000 0.00000 0.00008 0.00008 -0.00368 D35 1.78153 0.00000 0.00000 0.00011 0.00011 1.78164 D36 2.34453 0.00000 0.00000 0.00005 0.00005 2.34458 D37 -0.69738 -0.00001 0.00000 -0.00002 -0.00002 -0.69739 D38 -2.87518 0.00000 0.00000 -0.00005 -0.00005 -2.87523 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001172 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-1.066048D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4603 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4606 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4596 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3685 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0896 -DE/DX = 0.0 ! ! R7 R(4,7) 1.354 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0904 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4486 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0878 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0901 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4519 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4259 -DE/DX = 0.0 ! ! R15 R(12,17) 2.1025 -DE/DX = 0.0 ! ! R16 R(12,18) 2.1598 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0837 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0827 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0846 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.5738 -DE/DX = 0.0 ! ! A2 A(2,1,14) 121.5846 -DE/DX = 0.0 ! ! A3 A(4,1,14) 120.4509 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.0804 -DE/DX = 0.0 ! ! A5 A(1,2,17) 121.0313 -DE/DX = 0.0 ! ! A6 A(5,2,17) 120.5042 -DE/DX = 0.0 ! ! A7 A(1,4,3) 117.0394 -DE/DX = 0.0 ! ! A8 A(1,4,7) 121.5998 -DE/DX = 0.0 ! ! A9 A(3,4,7) 121.3608 -DE/DX = 0.0 ! ! A10 A(2,5,6) 121.6822 -DE/DX = 0.0 ! ! A11 A(2,5,8) 116.9649 -DE/DX = 0.0 ! ! A12 A(6,5,8) 121.35 -DE/DX = 0.0 ! ! A13 A(5,6,7) 120.2217 -DE/DX = 0.0 ! ! A14 A(5,6,9) 121.8863 -DE/DX = 0.0 ! ! A15 A(7,6,9) 117.8905 -DE/DX = 0.0 ! ! A16 A(4,7,6) 120.8152 -DE/DX = 0.0 ! ! A17 A(4,7,10) 121.5217 -DE/DX = 0.0 ! ! A18 A(6,7,10) 117.6624 -DE/DX = 0.0 ! ! A19 A(12,11,13) 130.468 -DE/DX = 0.0 ! ! A20 A(11,12,17) 121.3634 -DE/DX = -0.0001 ! ! A21 A(11,12,18) 113.8406 -DE/DX = 0.0 ! ! A22 A(1,14,15) 122.7943 -DE/DX = 0.0 ! ! A23 A(1,14,16) 121.3426 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.471 -DE/DX = 0.0 ! ! A25 A(2,17,12) 97.6551 -DE/DX = -0.0001 ! ! A26 A(2,17,18) 123.9936 -DE/DX = 0.0 ! ! A27 A(2,17,19) 122.2101 -DE/DX = 0.0 ! ! A28 A(12,17,19) 100.145 -DE/DX = 0.0001 ! ! A29 A(18,17,19) 113.3644 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -1.1767 -DE/DX = 0.0 ! ! D2 D(4,1,2,17) -174.0974 -DE/DX = 0.0 ! ! D3 D(14,1,2,5) 171.6766 -DE/DX = 0.0 ! ! D4 D(14,1,2,17) -1.2442 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 179.9123 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -0.171 -DE/DX = 0.0 ! ! D7 D(14,1,4,3) 6.9741 -DE/DX = 0.0 ! ! D8 D(14,1,4,7) -173.1092 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) 27.0084 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -175.357 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) -160.3413 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) -2.7068 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) 1.9611 -DE/DX = 0.0 ! ! D14 D(1,2,5,8) -178.6535 -DE/DX = 0.0 ! ! D15 D(17,2,5,6) 174.9207 -DE/DX = 0.0 ! ! D16 D(17,2,5,8) -5.6939 -DE/DX = 0.0 ! ! D17 D(1,2,17,12) 59.3541 -DE/DX = -0.0001 ! ! D18 D(1,2,17,18) -21.5522 -DE/DX = 0.0 ! ! D19 D(1,2,17,19) 166.4951 -DE/DX = 0.0 ! ! D20 D(5,2,17,12) -113.3957 -DE/DX = 0.0 ! ! D21 D(5,2,17,18) 165.698 -DE/DX = 0.0 ! ! D22 D(5,2,17,19) -6.2547 -DE/DX = 0.0 ! ! D23 D(1,4,7,6) 0.8436 -DE/DX = 0.0 ! ! D24 D(1,4,7,10) -179.4659 -DE/DX = 0.0 ! ! D25 D(3,4,7,6) -179.2433 -DE/DX = 0.0 ! ! D26 D(3,4,7,10) 0.4472 -DE/DX = 0.0 ! ! D27 D(2,5,6,7) -1.3392 -DE/DX = 0.0 ! ! D28 D(2,5,6,9) 179.101 -DE/DX = 0.0 ! ! D29 D(8,5,6,7) 179.3022 -DE/DX = 0.0 ! ! D30 D(8,5,6,9) -0.2576 -DE/DX = 0.0 ! ! D31 D(5,6,7,4) -0.0906 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) -179.7927 -DE/DX = 0.0 ! ! D33 D(9,6,7,4) 179.4865 -DE/DX = 0.0 ! ! D34 D(9,6,7,10) -0.2156 -DE/DX = 0.0 ! ! D35 D(13,11,12,17) 102.0742 -DE/DX = 0.0 ! ! D36 D(13,11,12,18) 134.3316 -DE/DX = 0.0 ! ! D37 D(11,12,17,2) -39.9569 -DE/DX = 0.0 ! ! D38 D(11,12,17,19) -164.7358 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498364 -0.344830 0.878744 2 6 0 -0.749792 0.998171 0.363355 3 1 0 -1.252830 -2.393535 0.911055 4 6 0 -1.449604 -1.394552 0.523064 5 6 0 -1.915606 1.198851 -0.491716 6 6 0 -2.771206 0.189149 -0.775708 7 6 0 -2.529765 -1.140038 -0.252743 8 1 0 -2.073413 2.203605 -0.884750 9 1 0 -3.648880 0.338362 -1.400823 10 1 0 -3.243577 -1.922632 -0.510358 11 16 0 2.063649 -0.312126 -0.277491 12 8 0 1.785874 1.105449 -0.423218 13 8 0 1.804529 -1.401465 -1.160282 14 6 0 0.661973 -0.653723 1.547253 15 1 0 1.236115 0.082474 2.097557 16 1 0 0.877640 -1.666795 1.862575 17 6 0 0.155594 2.006941 0.551473 18 1 0 0.908668 2.008095 1.331939 19 1 0 0.100380 2.941457 0.006380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460306 0.000000 3 H 2.183450 3.472275 0.000000 4 C 1.460576 2.498072 1.089599 0.000000 5 C 2.503934 1.459637 3.913090 2.823592 0.000000 6 C 2.861495 2.457253 3.438153 2.437529 1.353588 7 C 2.457480 2.849529 2.134536 1.354031 2.429959 8 H 3.476379 2.182386 5.003196 3.913797 1.090371 9 H 3.948281 3.457221 4.306866 3.397226 2.138025 10 H 3.457637 3.938708 2.491032 2.136625 3.392271 11 S 2.811024 3.169070 4.091936 3.762377 4.261855 12 O 3.002692 2.657030 4.822541 4.196877 3.703292 13 O 3.252294 3.821554 3.823884 3.663752 4.587813 14 C 1.374300 2.474560 2.664239 2.461006 3.772710 15 H 2.162524 2.791018 3.705841 3.445827 4.228945 16 H 2.146835 3.463847 2.443858 2.698976 4.642934 17 C 2.462843 1.368477 4.634345 3.761333 2.455834 18 H 2.778738 2.169929 4.921744 4.218262 3.457907 19 H 3.452419 2.150950 5.577791 4.633615 2.710899 6 7 8 9 10 6 C 0.000000 7 C 1.448628 0.000000 8 H 2.134675 3.433313 0.000000 9 H 1.087816 2.180865 2.495507 0.000000 10 H 2.180175 1.090113 4.305262 2.463593 0.000000 11 S 4.886237 4.667494 4.879850 5.858156 5.551090 12 O 4.661635 4.867855 4.038942 5.575005 5.871307 13 O 4.859558 4.435998 5.301969 5.729269 5.116384 14 C 4.230047 3.696442 4.643414 5.315904 4.593170 15 H 4.932104 4.604378 4.934199 6.013926 5.557815 16 H 4.870230 4.045053 5.588962 5.929570 4.762425 17 C 3.692145 4.214427 2.658925 4.590167 5.303149 18 H 4.614349 4.923899 3.720852 5.570210 6.007146 19 H 4.053747 4.862449 2.462501 4.776324 5.925236 11 12 13 14 15 11 S 0.000000 12 O 1.451865 0.000000 13 O 1.425876 2.613088 0.000000 14 C 2.326171 2.870644 3.032374 0.000000 15 H 2.545854 2.775431 3.624732 1.083724 0.000000 16 H 2.796718 3.706087 3.172883 1.082708 1.801017 17 C 3.115434 2.102505 4.155277 2.885677 2.694712 18 H 3.050847 2.159823 4.317271 2.681882 2.097953 19 H 3.810618 2.529105 4.808971 3.951581 3.719771 16 17 18 19 16 H 0.000000 17 C 3.966948 0.000000 18 H 3.713133 1.084550 0.000000 19 H 5.028477 1.083280 1.811519 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 -0.489823 -0.335353 0.880761 2 6 0 -0.762485 0.998466 0.352484 3 1 0 -1.215698 -2.393795 0.938874 4 6 0 -1.428289 -1.401825 0.541349 5 6 0 -1.935397 1.173907 -0.498419 6 6 0 -2.778415 0.149533 -0.767084 7 6 0 -2.515891 -1.170531 -0.231326 8 1 0 -2.109132 2.172130 -0.901255 9 1 0 -3.661310 0.279945 -1.389043 10 1 0 -3.220139 -1.965596 -0.476788 11 16 0 2.065439 -0.279725 -0.289451 12 8 0 1.767327 1.132248 -0.448743 13 8 0 1.816823 -1.381912 -1.159218 14 6 0 0.678140 -0.621061 1.546294 15 1 0 1.244898 0.128821 2.085665 16 1 0 0.909438 -1.627634 1.871204 17 6 0 0.129826 2.021570 0.525026 18 1 0 0.886865 2.041448 1.301394 19 1 0 0.058854 2.949351 -0.029662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574883 0.8107513 0.6889233 ********************************************************************** 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 -0.98975 Alpha occ. eigenvalues -- -0.90292 -0.84632 -0.77303 -0.74641 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59126 -0.56410 -0.54224 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43962 -0.43348 -0.42444 Alpha occ. eigenvalues -- -0.39985 -0.37826 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00816 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09322 0.10418 0.14094 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16930 0.18170 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28454 0.29398 Alpha virt. eigenvalues -- 0.30002 0.30517 0.33595 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01589 -0.98975 1 1 C 1S 0.09720 0.38043 -0.12688 -0.27193 -0.31003 2 1PX 0.03423 -0.03683 0.04716 -0.15042 -0.04018 3 1PY 0.00678 0.03573 0.01149 -0.08261 0.18562 4 1PZ -0.00917 -0.04392 0.02571 -0.06012 -0.06057 5 2 C 1S 0.06817 0.38381 -0.10979 -0.27894 0.29200 6 1PX 0.02353 -0.01061 0.04873 -0.16612 -0.03747 7 1PY -0.01771 -0.05939 0.03625 -0.04584 0.19157 8 1PZ 0.00482 -0.00585 0.01389 -0.08311 -0.08856 9 3 H 1S 0.01326 0.09187 -0.05035 0.03756 -0.16769 10 4 C 1S 0.03677 0.30293 -0.16241 0.15005 -0.36708 11 1PX 0.01453 -0.00720 0.01902 -0.15420 -0.04005 12 1PY 0.01569 0.10459 -0.04560 -0.00646 -0.01962 13 1PZ 0.00064 -0.03299 0.02465 -0.09604 -0.01963 14 5 C 1S 0.02354 0.30720 -0.15156 0.14483 0.38243 15 1PX 0.01036 0.03226 0.00480 -0.13184 0.03101 16 1PY -0.00767 -0.09032 0.05332 -0.10971 0.01346 17 1PZ 0.00674 0.04647 -0.01385 -0.05440 0.01745 18 6 C 1S 0.01504 0.27688 -0.16411 0.36623 0.17682 19 1PX 0.00850 0.09257 -0.04632 0.03899 0.04933 20 1PY -0.00031 -0.00297 0.00637 -0.04773 0.13496 21 1PZ 0.00494 0.06168 -0.03273 0.03947 -0.00470 22 7 C 1S 0.01744 0.28013 -0.16945 0.37494 -0.15792 23 1PX 0.00948 0.07615 -0.03876 0.01539 -0.08767 24 1PY 0.00541 0.07244 -0.03902 0.06647 0.07893 25 1PZ 0.00375 0.03008 -0.01487 -0.00703 -0.07870 26 8 H 1S 0.00664 0.09596 -0.04543 0.03479 0.17746 27 9 H 1S 0.00299 0.07870 -0.04977 0.13846 0.07090 28 10 H 1S 0.00366 0.08042 -0.05202 0.14334 -0.06409 29 11 S 1S 0.62510 -0.05894 0.05849 0.03923 -0.00589 30 1PX -0.12198 -0.02338 -0.01395 0.03445 0.01736 31 1PY 0.01079 0.16734 0.42111 0.08145 -0.00054 32 1PZ -0.18350 0.09985 0.09841 -0.05418 -0.04738 33 1D 0 -0.02555 -0.00855 -0.03374 -0.01125 -0.00118 34 1D+1 0.01122 -0.00767 -0.00703 0.00484 0.00459 35 1D-1 0.04966 -0.02977 -0.05366 -0.00610 0.00755 36 1D+2 -0.08187 0.00792 -0.02465 -0.01970 -0.00525 37 1D-2 -0.00386 -0.01391 -0.03384 -0.00481 -0.00161 38 12 O 1S 0.39506 0.16942 0.59367 0.15449 0.03064 39 1PX 0.02483 -0.01492 0.04286 0.05877 -0.02201 40 1PY -0.23574 -0.03179 -0.17859 -0.06512 0.01470 41 1PZ 0.00740 0.03344 0.04023 -0.03089 0.00265 42 13 O 1S 0.47516 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-0.00040 0.30601 -0.09981 0.13132 4 1PZ -0.08517 0.12754 -0.08086 0.02861 0.05401 5 2 C 1S 0.10881 -0.19997 0.21736 -0.14590 0.16052 6 1PX 0.13709 0.17438 0.10153 0.08213 -0.11979 7 1PY 0.14116 0.14438 -0.25720 -0.06345 0.03452 8 1PZ 0.04174 0.06556 0.14589 0.06735 -0.08923 9 3 H 1S 0.11607 -0.07448 -0.25269 0.02446 -0.06672 10 4 C 1S 0.28021 -0.19864 -0.29885 0.04884 -0.12709 11 1PX -0.16269 -0.12116 -0.01988 0.15533 -0.18494 12 1PY -0.05307 -0.07503 0.18802 0.06588 -0.06196 13 1PZ -0.08806 -0.06444 -0.06077 0.09159 -0.09879 14 5 C 1S -0.30083 -0.17138 -0.28632 -0.07354 0.10648 15 1PX 0.13932 -0.14445 0.05281 -0.15096 0.18580 16 1PY 0.06890 -0.04311 -0.17301 -0.07634 0.08884 17 1PZ 0.07017 -0.08820 0.08593 -0.08108 0.10140 18 6 C 1S -0.26356 0.30228 0.10907 0.16765 -0.18839 19 1PX -0.03386 -0.11959 -0.06550 -0.05357 0.07106 20 1PY -0.20568 -0.15392 -0.22696 0.06309 -0.09177 21 1PZ 0.03405 -0.03769 0.02127 -0.05283 0.07417 22 7 C 1S 0.30194 0.27563 0.10349 -0.14666 0.19190 23 1PX 0.08456 -0.16800 -0.14109 0.00149 -0.04891 24 1PY -0.14294 0.05071 0.14544 0.10893 -0.12684 25 1PZ 0.09579 -0.12554 -0.13064 -0.02705 0.00518 26 8 H 1S -0.12568 -0.06554 -0.24985 -0.04261 0.05752 27 9 H 1S -0.12721 0.19356 0.05817 0.12443 -0.15396 28 10 H 1S 0.15056 0.18166 0.05575 -0.11075 0.16359 29 11 S 1S -0.04025 0.03293 -0.00677 -0.41647 -0.30999 30 1PX 0.01671 -0.03054 -0.00519 -0.01564 -0.02092 31 1PY 0.00274 -0.03436 0.01494 -0.00276 -0.00060 32 1PZ -0.05376 0.07894 -0.02591 -0.08776 -0.00340 33 1D 0 -0.00178 0.00710 -0.00204 -0.00189 0.00133 34 1D+1 0.00519 -0.00550 0.00103 0.00489 -0.00107 35 1D-1 0.00822 0.00405 0.00033 0.01274 -0.00116 36 1D+2 -0.00408 0.01051 0.00029 -0.00765 -0.00642 37 1D-2 -0.00227 0.00062 -0.00223 -0.00005 0.00124 38 12 O 1S 0.05730 -0.05193 -0.03171 0.41814 0.29708 39 1PX -0.03527 -0.04911 0.00435 -0.07436 -0.01827 40 1PY 0.03721 0.03398 -0.03257 0.25318 0.15707 41 1PZ 0.00901 0.05787 -0.01114 -0.02179 -0.04154 42 13 O 1S 0.06569 -0.01841 -0.00147 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0.07566 0.08718 4 1PZ -0.09879 -0.01191 0.05986 0.20838 -0.02663 5 2 C 1S -0.09191 -0.02705 -0.21224 -0.01087 0.06882 6 1PX -0.11653 0.17183 -0.10943 -0.11275 -0.09370 7 1PY -0.15450 -0.16605 -0.14003 0.01968 -0.13584 8 1PZ -0.02317 0.17010 -0.05935 0.21461 0.02856 9 3 H 1S -0.17608 0.10699 -0.24340 -0.02856 0.06256 10 4 C 1S -0.00623 0.07846 -0.18114 -0.00665 -0.00799 11 1PX -0.11171 -0.19920 -0.05130 -0.07873 0.04859 12 1PY 0.22490 -0.20042 0.18746 0.05294 -0.05417 13 1PZ -0.12770 -0.07265 -0.10221 0.08088 0.08921 14 5 C 1S -0.00554 0.08365 0.17285 0.01092 0.01842 15 1PX -0.00731 -0.23838 -0.00768 -0.08596 0.03992 16 1PY -0.27420 0.02792 0.20121 0.05556 0.01561 17 1PZ 0.07678 -0.16299 -0.07579 0.05892 0.05471 18 6 C 1S -0.03862 -0.03062 -0.19098 -0.01706 -0.01860 19 1PX 0.30359 0.01615 0.14039 -0.04005 -0.10123 20 1PY 0.00754 0.30610 -0.03169 0.03912 0.03077 21 1PZ 0.20132 -0.07349 0.09183 0.05561 -0.04725 22 7 C 1S -0.03724 -0.02565 0.18476 0.01434 -0.02111 23 1PX 0.25920 0.12180 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1PY -0.37225 0.03577 -0.27031 -0.14074 0.12735 45 1PZ 0.02274 0.05635 0.17379 0.10458 0.08070 46 14 C 1S -0.06370 0.02047 -0.01733 0.02975 -0.02585 47 1PX 0.20488 0.13084 -0.18689 -0.00427 -0.06028 48 1PY 0.00231 0.02106 -0.13425 0.43045 0.38996 49 1PZ 0.02508 0.09372 -0.20413 -0.08178 0.05960 50 15 H 1S 0.07322 0.09722 -0.20745 0.17895 0.18928 51 16 H 1S 0.00481 0.02793 0.00582 -0.28423 -0.27248 52 17 C 1S -0.02747 -0.02141 0.01517 -0.03228 -0.04343 53 1PX 0.13836 -0.10993 -0.10628 -0.15891 0.01845 54 1PY 0.10642 -0.08591 -0.26426 0.25789 -0.12934 55 1PZ 0.09406 -0.08808 0.07885 -0.37964 0.16319 56 18 H 1S 0.12433 -0.11240 -0.01224 -0.27507 0.09291 57 19 H 1S 0.01213 -0.01753 -0.18779 0.29812 -0.17248 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43962 -0.43348 -0.42444 1 1 C 1S 0.02286 -0.05793 -0.00768 0.00235 0.01047 2 1PX -0.08807 0.26408 0.00385 0.03822 -0.01317 3 1PY 0.08960 0.09185 -0.01497 0.34541 0.09023 4 1PZ 0.21228 0.04254 0.10926 -0.05562 -0.02376 5 2 C 1S 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0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.852583 Mulliken charges: 1 1 C 0.191599 2 C -0.142047 3 H 0.161781 4 C -0.243043 5 C -0.079227 6 C -0.209094 7 C -0.058276 8 H 0.143510 9 H 0.153602 10 H 0.142541 11 S 1.191510 12 O -0.645411 13 O -0.621853 14 C -0.529672 15 H 0.173313 16 H 0.173585 17 C -0.101347 18 H 0.151114 19 H 0.147417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.191599 2 C -0.142047 4 C -0.081263 5 C 0.064283 6 C -0.055492 7 C 0.084265 11 S 1.191510 12 O -0.645411 13 O -0.621853 14 C -0.182774 17 C 0.197184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4322 Y= 1.3984 Z= 2.4955 Tot= 2.8931 N-N= 3.410637198596D+02 E-N=-6.107077768251D+02 KE=-3.438852235300D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166869 -0.910226 2 O -1.097429 -1.073304 3 O -1.081538 -0.901508 4 O -1.015889 -1.014805 5 O -0.989749 -1.004415 6 O -0.902922 -0.910533 7 O -0.846318 -0.860956 8 O -0.773025 -0.778208 9 O -0.746405 -0.663193 10 O -0.713356 -0.678577 11 O -0.632996 -0.623531 12 O -0.610598 -0.581177 13 O -0.591261 -0.608788 14 O -0.564104 -0.457040 15 O -0.542238 -0.411813 16 O -0.534579 -0.438528 17 O -0.527136 -0.524064 18 O -0.517155 -0.439451 19 O -0.510287 -0.510902 20 O -0.496214 -0.483946 21 O -0.478657 -0.444128 22 O -0.454121 -0.442649 23 O -0.439622 -0.332793 24 O -0.433482 -0.429641 25 O -0.424437 -0.287701 26 O -0.399847 -0.381534 27 O -0.378258 -0.372091 28 O -0.341875 -0.293086 29 O -0.310612 -0.335674 30 V -0.035450 -0.293187 31 V -0.008158 -0.172434 32 V 0.022666 -0.138728 33 V 0.031841 -0.272293 34 V 0.045125 -0.197366 35 V 0.093217 -0.224191 36 V 0.104178 -0.046771 37 V 0.140936 -0.216697 38 V 0.143122 -0.210917 39 V 0.158675 -0.229711 40 V 0.169295 -0.198197 41 V 0.181695 -0.213908 42 V 0.187314 -0.207642 43 V 0.193708 -0.211956 44 V 0.206820 -0.223402 45 V 0.208168 -0.236808 46 V 0.212828 -0.253401 47 V 0.214353 -0.248254 48 V 0.214708 -0.242268 49 V 0.223200 -0.221074 50 V 0.224987 -0.220806 51 V 0.226767 -0.233536 52 V 0.233143 -0.242250 53 V 0.284539 -0.064570 54 V 0.293980 -0.120916 55 V 0.300019 -0.096035 56 V 0.305171 -0.103161 57 V 0.335949 -0.038824 Total kinetic energy from orbitals=-3.438852235300D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RPM6|ZDO|C8H8O2S1|VL915|21-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.4983640064, -0.3448304883,0.8787438609|C,-0.7497919529,0.9981706069,0.3633547434|H ,-1.2528301092,-2.3935352331,0.9110554476|C,-1.4496042068,-1.394551823 6,0.5230636197|C,-1.9156058136,1.1988507179,-0.4917163075|C,-2.7712059 824,0.1891488698,-0.7757078631|C,-2.5297649289,-1.1400378173,-0.252743 0413|H,-2.0734126267,2.2036050085,-0.8847495449|H,-3.6488796527,0.3383 624551,-1.4008226261|H,-3.2435766905,-1.922631551,-0.510358112|S,2.063 6486986,-0.3121256166,-0.2774906788|O,1.7858744962,1.1054490259,-0.423 218051|O,1.8045291143,-1.401465074,-1.1602815249|C,0.6619734146,-0.653 722675,1.5472528692|H,1.2361149714,0.082474131,2.0975565623|H,0.877639 8316,-1.6667950533,1.8625753188|C,0.1555935401,2.0069414233,0.55147331 29|H,0.9086682893,2.0080949604,1.3319387019|H,0.1003796137,2.941457133 3,0.006380313||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD=7 .750e-009|RMSF=5.965e-006|Dipole=-0.1676855,0.5420074,0.9867376|PG=C01 [X(C8H8O2S1)]||@ WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 11:19:12 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\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\TS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4983640064,-0.3448304883,0.8787438609 C,0,-0.7497919529,0.9981706069,0.3633547434 H,0,-1.2528301092,-2.3935352331,0.9110554476 C,0,-1.4496042068,-1.3945518236,0.5230636197 C,0,-1.9156058136,1.1988507179,-0.4917163075 C,0,-2.7712059824,0.1891488698,-0.7757078631 C,0,-2.5297649289,-1.1400378173,-0.2527430413 H,0,-2.0734126267,2.2036050085,-0.8847495449 H,0,-3.6488796527,0.3383624551,-1.4008226261 H,0,-3.2435766905,-1.922631551,-0.510358112 S,0,2.0636486986,-0.3121256166,-0.2774906788 O,0,1.7858744962,1.1054490259,-0.423218051 O,0,1.8045291143,-1.401465074,-1.1602815249 C,0,0.6619734146,-0.653722675,1.5472528692 H,0,1.2361149714,0.082474131,2.0975565623 H,0,0.8776398316,-1.6667950533,1.8625753188 C,0,0.1555935401,2.0069414233,0.5514733129 H,0,0.9086682893,2.0080949604,1.3319387019 H,0,0.1003796137,2.9414571333,0.006380313 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4603 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4606 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4596 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.3685 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.354 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4486 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.0878 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4519 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4259 calculate D2E/DX2 analytically ! ! R15 R(12,17) 2.1025 calculate D2E/DX2 analytically ! ! R16 R(12,18) 2.1598 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0837 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0827 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0846 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.5738 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 121.5846 calculate D2E/DX2 analytically ! ! A3 A(4,1,14) 120.4509 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 118.0804 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 121.0313 calculate D2E/DX2 analytically ! ! A6 A(5,2,17) 120.5042 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 117.0394 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 121.5998 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 121.3608 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 121.6822 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 116.9649 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 121.35 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 120.2217 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 121.8863 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 117.8905 calculate D2E/DX2 analytically ! ! A16 A(4,7,6) 120.8152 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 121.5217 calculate D2E/DX2 analytically ! ! A18 A(6,7,10) 117.6624 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 130.468 calculate D2E/DX2 analytically ! ! A20 A(11,12,17) 121.3634 calculate D2E/DX2 analytically ! ! A21 A(11,12,18) 113.8406 calculate D2E/DX2 analytically ! ! A22 A(1,14,15) 122.7943 calculate D2E/DX2 analytically ! ! A23 A(1,14,16) 121.3426 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.471 calculate D2E/DX2 analytically ! ! A25 A(2,17,12) 97.6551 calculate D2E/DX2 analytically ! ! A26 A(2,17,18) 123.9936 calculate D2E/DX2 analytically ! ! A27 A(2,17,19) 122.2101 calculate D2E/DX2 analytically ! ! A28 A(12,17,19) 100.145 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.3644 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -1.1767 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,17) -174.0974 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,5) 171.6766 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,17) -1.2442 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 179.9123 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) -0.171 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,3) 6.9741 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,7) -173.1092 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,15) 27.0084 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,16) -175.357 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) -160.3413 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) -2.7068 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) 1.9611 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,8) -178.6535 calculate D2E/DX2 analytically ! ! D15 D(17,2,5,6) 174.9207 calculate D2E/DX2 analytically ! ! D16 D(17,2,5,8) -5.6939 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,12) 59.3541 calculate D2E/DX2 analytically ! ! D18 D(1,2,17,18) -21.5522 calculate D2E/DX2 analytically ! ! D19 D(1,2,17,19) 166.4951 calculate D2E/DX2 analytically ! ! D20 D(5,2,17,12) -113.3957 calculate D2E/DX2 analytically ! ! D21 D(5,2,17,18) 165.698 calculate D2E/DX2 analytically ! ! D22 D(5,2,17,19) -6.2547 calculate D2E/DX2 analytically ! ! D23 D(1,4,7,6) 0.8436 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,10) -179.4659 calculate D2E/DX2 analytically ! ! D25 D(3,4,7,6) -179.2433 calculate D2E/DX2 analytically ! ! D26 D(3,4,7,10) 0.4472 calculate D2E/DX2 analytically ! ! D27 D(2,5,6,7) -1.3392 calculate D2E/DX2 analytically ! ! D28 D(2,5,6,9) 179.101 calculate D2E/DX2 analytically ! ! D29 D(8,5,6,7) 179.3022 calculate D2E/DX2 analytically ! ! D30 D(8,5,6,9) -0.2576 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,4) -0.0906 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,10) -179.7927 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,4) 179.4865 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,10) -0.2156 calculate D2E/DX2 analytically ! ! D35 D(13,11,12,17) 102.0742 calculate D2E/DX2 analytically ! ! D36 D(13,11,12,18) 134.3316 calculate D2E/DX2 analytically ! ! D37 D(11,12,17,2) -39.9569 calculate D2E/DX2 analytically ! ! D38 D(11,12,17,19) -164.7358 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 -0.498364 -0.344830 0.878744 2 6 0 -0.749792 0.998171 0.363355 3 1 0 -1.252830 -2.393535 0.911055 4 6 0 -1.449604 -1.394552 0.523064 5 6 0 -1.915606 1.198851 -0.491716 6 6 0 -2.771206 0.189149 -0.775708 7 6 0 -2.529765 -1.140038 -0.252743 8 1 0 -2.073413 2.203605 -0.884750 9 1 0 -3.648880 0.338362 -1.400823 10 1 0 -3.243577 -1.922632 -0.510358 11 16 0 2.063649 -0.312126 -0.277491 12 8 0 1.785874 1.105449 -0.423218 13 8 0 1.804529 -1.401465 -1.160282 14 6 0 0.661973 -0.653723 1.547253 15 1 0 1.236115 0.082474 2.097557 16 1 0 0.877640 -1.666795 1.862575 17 6 0 0.155594 2.006941 0.551473 18 1 0 0.908668 2.008095 1.331939 19 1 0 0.100380 2.941457 0.006380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460306 0.000000 3 H 2.183450 3.472275 0.000000 4 C 1.460576 2.498072 1.089599 0.000000 5 C 2.503934 1.459637 3.913090 2.823592 0.000000 6 C 2.861495 2.457253 3.438153 2.437529 1.353588 7 C 2.457480 2.849529 2.134536 1.354031 2.429959 8 H 3.476379 2.182386 5.003196 3.913797 1.090371 9 H 3.948281 3.457221 4.306866 3.397226 2.138025 10 H 3.457637 3.938708 2.491032 2.136625 3.392271 11 S 2.811024 3.169070 4.091936 3.762377 4.261855 12 O 3.002692 2.657030 4.822541 4.196877 3.703292 13 O 3.252294 3.821554 3.823884 3.663752 4.587813 14 C 1.374300 2.474560 2.664239 2.461006 3.772710 15 H 2.162524 2.791018 3.705841 3.445827 4.228945 16 H 2.146835 3.463847 2.443858 2.698976 4.642934 17 C 2.462843 1.368477 4.634345 3.761333 2.455834 18 H 2.778738 2.169929 4.921744 4.218262 3.457907 19 H 3.452419 2.150950 5.577791 4.633615 2.710899 6 7 8 9 10 6 C 0.000000 7 C 1.448628 0.000000 8 H 2.134675 3.433313 0.000000 9 H 1.087816 2.180865 2.495507 0.000000 10 H 2.180175 1.090113 4.305262 2.463593 0.000000 11 S 4.886237 4.667494 4.879850 5.858156 5.551090 12 O 4.661635 4.867855 4.038942 5.575005 5.871307 13 O 4.859558 4.435998 5.301969 5.729269 5.116384 14 C 4.230047 3.696442 4.643414 5.315904 4.593170 15 H 4.932104 4.604378 4.934199 6.013926 5.557815 16 H 4.870230 4.045053 5.588962 5.929570 4.762425 17 C 3.692145 4.214427 2.658925 4.590167 5.303149 18 H 4.614349 4.923899 3.720852 5.570210 6.007146 19 H 4.053747 4.862449 2.462501 4.776324 5.925236 11 12 13 14 15 11 S 0.000000 12 O 1.451865 0.000000 13 O 1.425876 2.613088 0.000000 14 C 2.326171 2.870644 3.032374 0.000000 15 H 2.545854 2.775431 3.624732 1.083724 0.000000 16 H 2.796718 3.706087 3.172883 1.082708 1.801017 17 C 3.115434 2.102505 4.155277 2.885677 2.694712 18 H 3.050847 2.159823 4.317271 2.681882 2.097953 19 H 3.810618 2.529105 4.808971 3.951581 3.719771 16 17 18 19 16 H 0.000000 17 C 3.966948 0.000000 18 H 3.713133 1.084550 0.000000 19 H 5.028477 1.083280 1.811519 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 -0.489823 -0.335353 0.880761 2 6 0 -0.762485 0.998466 0.352484 3 1 0 -1.215698 -2.393795 0.938874 4 6 0 -1.428289 -1.401825 0.541349 5 6 0 -1.935397 1.173907 -0.498419 6 6 0 -2.778415 0.149533 -0.767084 7 6 0 -2.515891 -1.170531 -0.231326 8 1 0 -2.109132 2.172130 -0.901255 9 1 0 -3.661310 0.279945 -1.389043 10 1 0 -3.220139 -1.965596 -0.476788 11 16 0 2.065439 -0.279725 -0.289451 12 8 0 1.767327 1.132248 -0.448743 13 8 0 1.816823 -1.381912 -1.159218 14 6 0 0.678140 -0.621061 1.546294 15 1 0 1.244898 0.128821 2.085665 16 1 0 0.909438 -1.627634 1.871204 17 6 0 0.129826 2.021570 0.525026 18 1 0 0.886865 2.041448 1.301394 19 1 0 0.058854 2.949351 -0.029662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574883 0.8107513 0.6889233 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.925632058792 -0.633725517139 1.664396150778 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 -1.440887158978 1.886827758523 0.666098911268 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 H3 Shell 3 S 6 bf 9 - 9 -2.297336509838 -4.523616901361 1.774215648508 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 C4 Shell 4 SP 6 bf 10 - 13 -2.699075963197 -2.649065594872 1.023001781707 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 14 - 17 -3.657371219438 2.218362526694 -0.941875927212 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 18 - 21 -5.250442506075 0.282576052564 -1.449578638213 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 22 - 25 -4.754344459494 -2.211982610063 -0.437142769670 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 H8 Shell 8 S 6 bf 26 - 26 -3.985681663151 4.104730165206 -1.703125955843 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 -6.918872941450 0.529018474447 -2.624910513908 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -6.085181300941 -3.714437530597 -0.900998467691 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S11 Shell 11 SPD 6 bf 29 - 37 3.903114830444 -0.528603095052 -0.546982755393 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O12 Shell 12 SP 6 bf 38 - 41 3.339764146775 2.139639325404 -0.848000801993 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 O13 Shell 13 SP 6 bf 42 - 45 3.433297975566 -2.611435531917 -2.190605455747 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 C14 Shell 14 SP 6 bf 46 - 49 1.281498139495 -1.173634405828 2.922072825151 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 H15 Shell 15 S 6 bf 50 - 50 2.352516881232 0.243436899299 3.941334792365 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 H16 Shell 16 S 6 bf 51 - 51 1.718588600789 -3.075783143538 3.536063000785 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 C17 Shell 17 SP 6 bf 52 - 55 0.245335898712 3.820213146998 0.992155957880 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 H18 Shell 18 S 6 bf 56 - 56 1.675931272074 3.857776721983 2.459278241150 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 0.111217362046 5.573466346229 -0.056052347292 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 341.0637198596 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\vl915\Desktop\Transition states tutorial\exercise 3\endo\TS\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824257337E-02 A.U. after 2 cycles NFock= 1 Conv=0.74D-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=6.78D-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=9.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.76D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.93D-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 106.47 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 -0.98975 Alpha occ. eigenvalues -- -0.90292 -0.84632 -0.77303 -0.74641 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59126 -0.56410 -0.54224 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43962 -0.43348 -0.42444 Alpha occ. eigenvalues -- -0.39985 -0.37826 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00816 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09322 0.10418 0.14094 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16930 0.18170 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28454 0.29398 Alpha virt. eigenvalues -- 0.30002 0.30517 0.33595 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01589 -0.98975 1 1 C 1S 0.09720 0.38043 -0.12688 -0.27193 -0.31003 2 1PX 0.03423 -0.03683 0.04716 -0.15042 -0.04018 3 1PY 0.00678 0.03573 0.01149 -0.08261 0.18562 4 1PZ -0.00917 -0.04392 0.02571 -0.06012 -0.06057 5 2 C 1S 0.06817 0.38381 -0.10979 -0.27894 0.29200 6 1PX 0.02353 -0.01061 0.04873 -0.16612 -0.03747 7 1PY -0.01771 -0.05939 0.03625 -0.04584 0.19157 8 1PZ 0.00482 -0.00585 0.01389 -0.08311 -0.08856 9 3 H 1S 0.01326 0.09187 -0.05035 0.03756 -0.16769 10 4 C 1S 0.03677 0.30293 -0.16241 0.15005 -0.36708 11 1PX 0.01453 -0.00720 0.01902 -0.15420 -0.04005 12 1PY 0.01569 0.10459 -0.04560 -0.00646 -0.01962 13 1PZ 0.00064 -0.03299 0.02465 -0.09604 -0.01963 14 5 C 1S 0.02354 0.30720 -0.15156 0.14483 0.38243 15 1PX 0.01036 0.03226 0.00480 -0.13184 0.03101 16 1PY -0.00767 -0.09032 0.05332 -0.10971 0.01346 17 1PZ 0.00674 0.04647 -0.01385 -0.05440 0.01745 18 6 C 1S 0.01504 0.27688 -0.16411 0.36623 0.17682 19 1PX 0.00850 0.09257 -0.04632 0.03899 0.04933 20 1PY -0.00031 -0.00297 0.00637 -0.04773 0.13496 21 1PZ 0.00494 0.06168 -0.03273 0.03947 -0.00470 22 7 C 1S 0.01744 0.28013 -0.16945 0.37494 -0.15792 23 1PX 0.00948 0.07615 -0.03876 0.01539 -0.08767 24 1PY 0.00541 0.07244 -0.03902 0.06647 0.07893 25 1PZ 0.00375 0.03008 -0.01487 -0.00703 -0.07870 26 8 H 1S 0.00664 0.09596 -0.04543 0.03479 0.17746 27 9 H 1S 0.00299 0.07870 -0.04977 0.13846 0.07090 28 10 H 1S 0.00366 0.08042 -0.05202 0.14334 -0.06409 29 11 S 1S 0.62510 -0.05894 0.05849 0.03923 -0.00589 30 1PX -0.12198 -0.02338 -0.01395 0.03445 0.01736 31 1PY 0.01079 0.16734 0.42111 0.08145 -0.00054 32 1PZ -0.18350 0.09985 0.09841 -0.05418 -0.04738 33 1D 0 -0.02555 -0.00855 -0.03374 -0.01125 -0.00118 34 1D+1 0.01122 -0.00767 -0.00703 0.00484 0.00459 35 1D-1 0.04966 -0.02977 -0.05366 -0.00610 0.00755 36 1D+2 -0.08187 0.00792 -0.02465 -0.01970 -0.00525 37 1D-2 -0.00386 -0.01391 -0.03384 -0.00481 -0.00161 38 12 O 1S 0.39506 0.16942 0.59367 0.15449 0.03064 39 1PX 0.02483 -0.01492 0.04286 0.05877 -0.02201 40 1PY -0.23574 -0.03179 -0.17859 -0.06512 0.01470 41 1PZ 0.00740 0.03344 0.04023 -0.03089 0.00265 42 13 O 1S 0.47516 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-0.00040 0.30601 -0.09981 0.13132 4 1PZ -0.08517 0.12754 -0.08086 0.02861 0.05401 5 2 C 1S 0.10881 -0.19997 0.21736 -0.14590 0.16052 6 1PX 0.13709 0.17438 0.10153 0.08213 -0.11979 7 1PY 0.14116 0.14438 -0.25720 -0.06345 0.03452 8 1PZ 0.04174 0.06556 0.14589 0.06735 -0.08923 9 3 H 1S 0.11607 -0.07448 -0.25269 0.02446 -0.06672 10 4 C 1S 0.28021 -0.19864 -0.29885 0.04884 -0.12709 11 1PX -0.16269 -0.12116 -0.01988 0.15533 -0.18494 12 1PY -0.05307 -0.07503 0.18802 0.06588 -0.06196 13 1PZ -0.08806 -0.06444 -0.06077 0.09159 -0.09879 14 5 C 1S -0.30083 -0.17138 -0.28632 -0.07354 0.10648 15 1PX 0.13932 -0.14445 0.05281 -0.15096 0.18580 16 1PY 0.06890 -0.04311 -0.17301 -0.07634 0.08884 17 1PZ 0.07017 -0.08820 0.08593 -0.08108 0.10140 18 6 C 1S -0.26356 0.30228 0.10907 0.16765 -0.18839 19 1PX -0.03386 -0.11959 -0.06550 -0.05357 0.07106 20 1PY -0.20568 -0.15392 -0.22696 0.06309 -0.09177 21 1PZ 0.03405 -0.03769 0.02127 -0.05283 0.07417 22 7 C 1S 0.30194 0.27563 0.10349 -0.14666 0.19190 23 1PX 0.08456 -0.16800 -0.14109 0.00149 -0.04891 24 1PY -0.14294 0.05071 0.14544 0.10893 -0.12684 25 1PZ 0.09579 -0.12554 -0.13064 -0.02705 0.00518 26 8 H 1S -0.12568 -0.06554 -0.24985 -0.04261 0.05752 27 9 H 1S -0.12721 0.19356 0.05817 0.12443 -0.15396 28 10 H 1S 0.15056 0.18166 0.05575 -0.11075 0.16359 29 11 S 1S -0.04025 0.03293 -0.00677 -0.41647 -0.30999 30 1PX 0.01671 -0.03054 -0.00519 -0.01564 -0.02092 31 1PY 0.00274 -0.03436 0.01494 -0.00276 -0.00060 32 1PZ -0.05376 0.07894 -0.02591 -0.08776 -0.00340 33 1D 0 -0.00178 0.00710 -0.00204 -0.00189 0.00133 34 1D+1 0.00519 -0.00550 0.00103 0.00489 -0.00107 35 1D-1 0.00822 0.00405 0.00033 0.01274 -0.00116 36 1D+2 -0.00408 0.01051 0.00029 -0.00765 -0.00642 37 1D-2 -0.00227 0.00062 -0.00223 -0.00005 0.00124 38 12 O 1S 0.05730 -0.05193 -0.03171 0.41814 0.29708 39 1PX -0.03527 -0.04911 0.00435 -0.07436 -0.01827 40 1PY 0.03721 0.03398 -0.03257 0.25318 0.15707 41 1PZ 0.00901 0.05787 -0.01114 -0.02179 -0.04154 42 13 O 1S 0.06569 -0.01841 -0.00147 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0.07566 0.08718 4 1PZ -0.09879 -0.01191 0.05986 0.20838 -0.02663 5 2 C 1S -0.09191 -0.02705 -0.21224 -0.01087 0.06882 6 1PX -0.11653 0.17183 -0.10943 -0.11275 -0.09370 7 1PY -0.15450 -0.16605 -0.14003 0.01968 -0.13584 8 1PZ -0.02317 0.17010 -0.05935 0.21461 0.02856 9 3 H 1S -0.17608 0.10699 -0.24340 -0.02856 0.06256 10 4 C 1S -0.00623 0.07846 -0.18114 -0.00665 -0.00799 11 1PX -0.11171 -0.19920 -0.05130 -0.07873 0.04859 12 1PY 0.22490 -0.20042 0.18746 0.05294 -0.05417 13 1PZ -0.12770 -0.07265 -0.10221 0.08088 0.08921 14 5 C 1S -0.00554 0.08365 0.17285 0.01092 0.01842 15 1PX -0.00731 -0.23838 -0.00768 -0.08596 0.03992 16 1PY -0.27420 0.02792 0.20121 0.05556 0.01561 17 1PZ 0.07678 -0.16299 -0.07579 0.05892 0.05471 18 6 C 1S -0.03862 -0.03062 -0.19098 -0.01706 -0.01860 19 1PX 0.30359 0.01615 0.14039 -0.04005 -0.10123 20 1PY 0.00754 0.30610 -0.03169 0.03912 0.03077 21 1PZ 0.20132 -0.07349 0.09183 0.05561 -0.04725 22 7 C 1S -0.03724 -0.02565 0.18476 0.01434 -0.02111 23 1PX 0.25920 0.12180 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1PY -0.37225 0.03577 -0.27031 -0.14074 0.12735 45 1PZ 0.02274 0.05635 0.17379 0.10458 0.08070 46 14 C 1S -0.06370 0.02047 -0.01733 0.02975 -0.02585 47 1PX 0.20488 0.13084 -0.18689 -0.00427 -0.06028 48 1PY 0.00231 0.02106 -0.13425 0.43045 0.38996 49 1PZ 0.02508 0.09372 -0.20413 -0.08178 0.05960 50 15 H 1S 0.07322 0.09722 -0.20745 0.17895 0.18928 51 16 H 1S 0.00481 0.02793 0.00582 -0.28423 -0.27248 52 17 C 1S -0.02747 -0.02141 0.01517 -0.03228 -0.04343 53 1PX 0.13836 -0.10993 -0.10628 -0.15891 0.01845 54 1PY 0.10642 -0.08591 -0.26426 0.25789 -0.12934 55 1PZ 0.09406 -0.08808 0.07885 -0.37964 0.16319 56 18 H 1S 0.12433 -0.11240 -0.01224 -0.27507 0.09291 57 19 H 1S 0.01213 -0.01753 -0.18779 0.29812 -0.17248 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43962 -0.43348 -0.42444 1 1 C 1S 0.02286 -0.05793 -0.00768 0.00235 0.01047 2 1PX -0.08807 0.26408 0.00385 0.03822 -0.01317 3 1PY 0.08960 0.09185 -0.01497 0.34541 0.09023 4 1PZ 0.21228 0.04254 0.10926 -0.05562 -0.02376 5 2 C 1S 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0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.852583 Mulliken charges: 1 1 C 0.191599 2 C -0.142047 3 H 0.161781 4 C -0.243043 5 C -0.079227 6 C -0.209094 7 C -0.058276 8 H 0.143510 9 H 0.153602 10 H 0.142541 11 S 1.191510 12 O -0.645411 13 O -0.621853 14 C -0.529672 15 H 0.173313 16 H 0.173585 17 C -0.101347 18 H 0.151114 19 H 0.147417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.191599 2 C -0.142047 4 C -0.081263 5 C 0.064283 6 C -0.055492 7 C 0.084265 11 S 1.191510 12 O -0.645411 13 O -0.621853 14 C -0.182774 17 C 0.197184 APT charges: 1 1 C 0.421885 2 C -0.389574 3 H 0.181024 4 C -0.377337 5 C 0.002414 6 C -0.388972 7 C 0.092271 8 H 0.161251 9 H 0.194632 10 H 0.172854 11 S 1.084226 12 O -0.519055 13 O -0.584868 14 C -0.820340 15 H 0.186394 16 H 0.226146 17 C 0.035788 18 H 0.133606 19 H 0.187645 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.421885 2 C -0.389574 4 C -0.196313 5 C 0.163666 6 C -0.194340 7 C 0.265125 11 S 1.084226 12 O -0.519055 13 O -0.584868 14 C -0.407799 17 C 0.357039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4322 Y= 1.3984 Z= 2.4955 Tot= 2.8931 N-N= 3.410637198596D+02 E-N=-6.107077768408D+02 KE=-3.438852235351D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166869 -0.910226 2 O -1.097429 -1.073304 3 O -1.081538 -0.901508 4 O -1.015889 -1.014805 5 O -0.989749 -1.004415 6 O -0.902922 -0.910533 7 O -0.846318 -0.860956 8 O -0.773025 -0.778208 9 O -0.746405 -0.663193 10 O -0.713356 -0.678577 11 O -0.632996 -0.623531 12 O -0.610598 -0.581177 13 O -0.591261 -0.608788 14 O -0.564104 -0.457040 15 O -0.542238 -0.411813 16 O -0.534579 -0.438528 17 O -0.527136 -0.524064 18 O -0.517155 -0.439451 19 O -0.510287 -0.510902 20 O -0.496214 -0.483946 21 O -0.478657 -0.444128 22 O -0.454121 -0.442649 23 O -0.439622 -0.332793 24 O -0.433482 -0.429641 25 O -0.424437 -0.287701 26 O -0.399847 -0.381534 27 O -0.378258 -0.372091 28 O -0.341875 -0.293086 29 O -0.310612 -0.335674 30 V -0.035450 -0.293187 31 V -0.008158 -0.172434 32 V 0.022666 -0.138728 33 V 0.031841 -0.272293 34 V 0.045125 -0.197366 35 V 0.093217 -0.224191 36 V 0.104178 -0.046771 37 V 0.140936 -0.216697 38 V 0.143122 -0.210917 39 V 0.158675 -0.229711 40 V 0.169295 -0.198197 41 V 0.181695 -0.213908 42 V 0.187314 -0.207642 43 V 0.193708 -0.211956 44 V 0.206820 -0.223402 45 V 0.208168 -0.236808 46 V 0.212828 -0.253401 47 V 0.214353 -0.248254 48 V 0.214708 -0.242268 49 V 0.223200 -0.221074 50 V 0.224987 -0.220806 51 V 0.226767 -0.233536 52 V 0.233143 -0.242250 53 V 0.284539 -0.064570 54 V 0.293980 -0.120916 55 V 0.300019 -0.096035 56 V 0.305171 -0.103161 57 V 0.335949 -0.038824 Total kinetic energy from orbitals=-3.438852235351D+01 Exact polarizability: 132.258 0.520 127.147 18.896 -2.748 60.014 Approx polarizability: 99.481 5.275 124.259 19.023 1.585 50.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -334.0512 -0.8567 -0.3012 -0.0099 1.4477 1.6621 Low frequencies --- 2.5607 63.5038 84.1418 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2697447 16.0719006 44.7015730 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -334.0512 63.5038 84.1418 Red. masses -- 7.0703 7.4410 5.2897 Frc consts -- 0.4648 0.0177 0.0221 IR Inten -- 32.7278 1.6170 0.0349 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 0.02 0.10 -0.06 -0.05 -0.01 2 6 -0.03 0.07 0.04 0.06 -0.01 0.02 0.01 -0.06 -0.08 3 1 0.00 -0.02 -0.02 -0.04 0.05 0.29 -0.30 0.05 0.31 4 6 -0.01 -0.02 -0.02 0.03 0.01 0.15 -0.20 0.02 0.17 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 6 0.01 -0.02 -0.01 0.12 -0.06 0.00 -0.22 0.04 0.20 8 1 -0.05 0.00 -0.02 0.21 -0.12 -0.26 0.18 -0.11 -0.32 9 1 0.00 -0.04 -0.04 0.30 -0.18 -0.32 -0.03 -0.01 -0.04 10 1 0.00 -0.01 -0.02 0.13 -0.07 0.01 -0.34 0.10 0.38 11 16 0.09 -0.01 -0.13 -0.10 -0.02 -0.04 0.08 0.02 0.00 12 8 0.30 -0.10 -0.15 0.08 0.04 0.14 0.11 0.04 0.13 13 8 0.03 -0.05 -0.02 -0.42 0.14 -0.16 0.17 0.14 -0.16 14 6 -0.22 0.01 0.26 0.03 0.04 0.10 -0.05 -0.08 -0.05 15 1 0.03 0.04 -0.06 0.07 0.06 0.03 0.01 -0.10 -0.09 16 1 -0.15 0.02 0.25 0.03 0.06 0.15 -0.08 -0.09 -0.04 17 6 -0.32 0.17 0.22 0.01 0.02 0.07 -0.01 -0.06 -0.03 18 1 0.05 0.00 -0.14 -0.04 0.05 0.12 -0.09 -0.04 0.05 19 1 -0.44 0.26 0.40 0.04 0.00 0.04 0.04 -0.06 -0.05 4 5 6 A A A Frequencies -- 115.1998 176.7882 223.9828 Red. masses -- 6.5596 8.9267 4.8671 Frc consts -- 0.0513 0.1644 0.1439 IR Inten -- 2.6467 1.3615 19.2852 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 2 6 -0.03 0.01 -0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 3 1 0.25 -0.06 -0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 4 6 0.10 -0.03 -0.15 0.06 0.08 0.07 -0.03 -0.06 -0.03 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 6 -0.02 -0.04 0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 8 1 -0.25 0.00 0.11 -0.24 0.07 0.18 0.00 0.03 0.16 9 1 -0.32 -0.01 0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 10 1 0.01 -0.08 0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 11 16 0.08 -0.07 0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 12 8 0.28 -0.01 0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 13 8 -0.21 0.10 -0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 14 6 0.02 0.08 -0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 15 1 -0.08 0.12 -0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 16 1 0.02 0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 17 6 -0.04 0.03 -0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 18 1 -0.02 0.08 -0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 19 1 -0.06 0.00 -0.23 -0.01 0.03 -0.21 0.27 -0.22 -0.34 7 8 9 A A A Frequencies -- 242.7253 295.2190 304.7347 Red. masses -- 3.9088 14.1789 9.0992 Frc consts -- 0.1357 0.7281 0.4979 IR Inten -- 0.1991 60.3529 70.8959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.09 0.04 -0.04 -0.02 -0.04 0.02 0.04 2 6 -0.10 0.02 0.11 -0.01 -0.01 0.04 -0.06 -0.02 -0.03 3 1 -0.28 0.10 0.37 0.02 -0.03 -0.10 0.06 -0.02 -0.14 4 6 -0.15 0.05 0.16 0.02 0.00 -0.04 0.01 0.01 -0.05 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 6 0.03 -0.03 -0.12 -0.04 0.06 0.06 -0.01 0.03 -0.02 8 1 -0.27 0.09 0.36 0.15 -0.01 -0.15 0.04 0.00 -0.11 9 1 0.14 -0.07 -0.27 0.07 0.02 -0.11 -0.12 0.04 0.09 10 1 0.12 -0.07 -0.25 -0.12 0.09 0.15 0.03 0.01 -0.07 11 16 0.12 0.01 -0.01 0.21 -0.09 0.32 0.31 -0.01 -0.18 12 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 -0.34 -0.09 0.25 13 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 -0.12 -0.06 0.02 14 6 0.04 -0.04 -0.13 0.03 -0.01 0.03 -0.08 0.18 0.16 15 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 -0.05 0.33 -0.09 16 1 0.05 -0.07 -0.24 0.01 0.00 0.07 -0.02 0.27 0.36 17 6 0.02 -0.04 -0.09 -0.09 0.02 0.09 0.04 -0.09 0.04 18 1 0.07 -0.01 -0.14 0.09 -0.07 -0.09 -0.18 -0.11 0.26 19 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 0.22 -0.11 -0.02 10 11 12 A A A Frequencies -- 348.8293 420.3339 434.7571 Red. masses -- 2.7519 2.6376 2.5784 Frc consts -- 0.1973 0.2746 0.2871 IR Inten -- 15.2851 2.7133 9.3316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 2 6 -0.05 -0.01 -0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 3 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 4 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 5 6 -0.05 0.01 -0.01 -0.03 -0.01 -0.09 -0.06 0.01 0.05 6 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 8 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 9 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 10 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 11 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 12 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 13 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 14 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 15 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 16 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 17 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 18 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 19 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 13 14 15 A A A Frequencies -- 448.0709 490.1224 558.0318 Red. masses -- 2.8207 4.8934 6.7867 Frc consts -- 0.3337 0.6926 1.2452 IR Inten -- 6.1301 0.6714 1.6891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 2 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 3 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 4 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 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 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 8 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 9 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 10 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 11 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 12 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 13 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 14 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 15 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 16 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 17 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 18 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 19 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 16 17 18 A A A Frequencies -- 703.0303 711.1047 747.7556 Red. masses -- 1.1947 2.2526 1.1285 Frc consts -- 0.3479 0.6711 0.3718 IR Inten -- 23.6612 0.2087 5.8542 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 -0.03 0.01 0.05 2 6 -0.04 0.02 0.05 0.12 -0.05 -0.17 0.03 -0.02 -0.04 3 1 0.01 0.00 0.00 0.32 -0.15 -0.53 -0.05 0.02 0.07 4 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 -0.01 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 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 -0.01 8 1 0.17 -0.08 -0.27 -0.13 0.06 0.21 -0.06 0.03 0.11 9 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 -0.06 0.03 0.10 10 1 0.10 -0.04 -0.13 0.04 -0.02 -0.08 -0.06 0.03 0.09 11 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 12 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 -0.01 -0.01 0.01 13 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 14 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 -0.01 0.05 0.03 15 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 -0.35 -0.04 0.49 16 1 -0.06 0.02 0.11 -0.10 0.02 0.10 0.35 -0.08 -0.59 17 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 18 1 0.46 -0.23 -0.45 0.09 -0.11 -0.08 0.12 -0.07 -0.12 19 1 -0.36 0.21 0.41 -0.18 0.17 0.29 -0.15 0.09 0.18 19 20 21 A A A Frequencies -- 812.5910 821.9307 853.9873 Red. masses -- 1.2639 5.8124 2.9227 Frc consts -- 0.4917 2.3135 1.2558 IR Inten -- 41.4623 3.1845 32.8284 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.05 0.10 0.05 0.06 0.06 -0.10 0.07 2 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 0.01 0.14 -0.01 3 1 0.13 -0.05 -0.20 0.01 0.23 0.01 -0.17 -0.18 0.00 4 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 -0.05 -0.16 0.00 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 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 -0.03 -0.03 -0.01 8 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 -0.15 0.03 -0.18 9 1 0.33 -0.13 -0.48 0.26 0.07 0.19 -0.06 -0.13 -0.06 10 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 -0.10 0.05 -0.08 11 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.03 -0.01 12 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.13 0.02 13 8 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 0.08 0.05 14 6 0.00 0.00 0.03 0.14 0.00 0.09 0.10 -0.07 0.07 15 1 -0.20 0.00 0.24 0.30 -0.15 0.12 0.11 0.12 -0.17 16 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 0.55 0.02 -0.03 17 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 0.07 0.13 -0.01 18 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 0.12 -0.15 -0.03 19 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 0.52 0.14 -0.02 22 23 24 A A A Frequencies -- 894.0224 898.2305 948.7421 Red. masses -- 2.9071 1.9606 1.5130 Frc consts -- 1.3690 0.9320 0.8024 IR Inten -- 60.1423 42.9925 4.0203 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 -0.02 -0.02 0.00 2 6 -0.04 0.06 0.05 0.03 0.00 -0.05 -0.02 0.01 0.00 3 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 0.10 0.04 -0.11 4 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 0.01 0.08 0.02 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 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 0.04 0.02 -0.02 8 1 -0.31 0.11 0.19 0.23 -0.10 -0.41 0.16 -0.09 -0.12 9 1 -0.26 0.00 0.33 0.15 -0.08 -0.25 -0.04 0.12 0.15 10 1 0.02 -0.02 -0.17 -0.26 0.12 0.30 -0.03 0.02 0.17 11 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 12 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 0.01 0.00 13 8 -0.02 -0.13 -0.09 -0.01 -0.07 -0.05 0.00 0.00 0.00 14 6 0.07 -0.05 0.05 0.04 0.00 0.01 -0.04 -0.09 -0.02 15 1 -0.20 0.02 0.25 0.10 -0.07 0.03 -0.34 0.27 -0.13 16 1 0.03 0.02 0.30 -0.09 -0.01 0.10 0.28 0.07 0.16 17 6 0.05 0.06 0.00 0.01 0.05 -0.01 -0.07 0.04 -0.09 18 1 0.01 0.10 0.04 -0.10 0.00 0.10 -0.22 -0.48 0.12 19 1 -0.08 0.16 0.16 -0.01 0.13 0.15 0.32 0.21 0.22 25 26 27 A A A Frequencies -- 959.0124 962.0453 985.2728 Red. masses -- 1.5530 1.5215 1.6856 Frc consts -- 0.8415 0.8297 0.9641 IR Inten -- 3.9140 2.9321 2.9909 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 0.02 2 6 -0.02 0.00 0.00 -0.04 0.02 0.03 0.01 -0.01 -0.02 3 1 0.06 -0.16 -0.22 -0.22 0.03 0.27 -0.21 0.10 0.34 4 6 -0.05 -0.09 0.06 0.03 -0.05 -0.06 0.06 -0.01 -0.09 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 6 0.00 0.01 -0.02 -0.04 0.04 0.05 -0.08 0.03 0.13 8 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 0.16 -0.07 -0.25 9 1 -0.14 0.19 0.22 0.19 0.03 -0.25 -0.27 0.09 0.41 10 1 -0.13 0.11 -0.03 0.17 -0.03 -0.33 0.36 -0.16 -0.51 11 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 13 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 14 6 0.03 0.12 0.02 0.00 0.03 0.01 -0.01 -0.01 0.00 15 1 0.37 -0.34 0.22 0.13 -0.08 0.00 0.01 0.04 -0.08 16 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 0.07 0.01 -0.02 17 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 0.01 0.00 0.01 18 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 0.05 0.01 19 1 0.19 0.11 0.11 0.22 0.16 0.17 -0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1037.4248 1054.8284 1106.2036 Red. masses -- 1.3557 1.2913 1.7956 Frc consts -- 0.8597 0.8466 1.2946 IR Inten -- 112.3144 6.1815 5.2021 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.04 0.00 0.00 0.01 0.01 0.04 0.00 2 6 0.00 0.00 0.00 0.02 -0.01 -0.04 0.02 -0.02 0.02 3 1 0.07 0.00 -0.07 0.00 0.00 -0.01 0.50 0.15 0.30 4 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.03 -0.05 0.03 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 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.16 0.02 8 1 0.02 -0.01 0.00 0.04 -0.02 -0.02 0.46 0.25 0.25 9 1 0.01 0.01 -0.01 0.01 0.04 0.01 -0.03 0.32 -0.11 10 1 0.00 -0.01 0.04 0.00 0.00 0.00 0.07 -0.27 0.12 11 16 0.00 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 12 8 -0.02 0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 13 8 -0.01 -0.04 -0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 14 6 -0.09 0.01 0.08 0.01 0.01 -0.02 0.00 -0.02 0.00 15 1 0.46 0.05 -0.56 -0.05 -0.01 0.08 -0.05 0.03 0.00 16 1 0.39 -0.06 -0.52 -0.08 0.00 0.05 0.05 0.02 0.04 17 6 0.00 -0.02 0.00 -0.09 0.03 0.08 -0.01 0.01 -0.01 18 1 0.02 -0.01 -0.03 0.50 -0.29 -0.47 -0.02 -0.05 0.00 19 1 0.01 -0.03 -0.03 0.43 -0.23 -0.41 0.05 0.02 0.02 31 32 33 A A A Frequencies -- 1167.2203 1185.7050 1194.5106 Red. masses -- 1.3588 13.4881 1.0617 Frc consts -- 1.0907 11.1726 0.8926 IR Inten -- 6.2835 185.4723 2.8520 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 2 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 3 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 4 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 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 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 8 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 9 1 0.13 0.54 -0.06 0.07 0.31 -0.04 0.14 0.62 -0.08 10 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 11 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 12 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 13 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 14 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 15 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 16 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 17 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 18 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 19 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7822 1307.3620 1322.7530 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1703 1.2250 IR Inten -- 1.4713 20.4044 25.6684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 0.03 0.06 0.01 2 6 0.06 -0.05 0.06 0.03 -0.04 0.03 0.04 0.03 0.02 3 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 -0.08 -0.06 -0.04 4 6 -0.01 0.03 -0.01 0.03 0.03 0.01 -0.01 -0.04 0.00 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 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 -0.01 -0.02 0.00 8 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 -0.20 -0.07 -0.11 9 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 -0.07 -0.20 0.01 10 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 0.05 -0.10 0.06 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.03 -0.01 0.02 0.00 0.01 0.02 -0.01 0.01 15 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 -0.13 0.20 -0.10 16 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 -0.14 -0.08 -0.10 17 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 0.02 0.02 0.00 18 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 -0.12 -0.58 0.16 19 1 0.10 0.05 0.03 0.18 0.08 0.12 -0.47 -0.22 -0.32 37 38 39 A A A Frequencies -- 1359.2794 1382.5838 1446.7648 Red. masses -- 1.8928 1.9373 6.5343 Frc consts -- 2.0605 2.1819 8.0583 IR Inten -- 5.7076 11.0028 22.7469 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 0.01 0.04 0.09 -0.01 0.11 0.36 -0.02 2 6 -0.08 0.04 -0.07 0.06 -0.06 0.05 0.23 -0.24 0.22 3 1 0.20 0.04 0.12 -0.42 -0.20 -0.22 0.05 -0.02 0.04 4 6 -0.08 -0.10 -0.02 0.05 0.02 0.03 -0.17 -0.18 -0.06 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 6 -0.04 0.06 -0.04 0.01 -0.13 0.04 0.00 0.18 -0.05 8 1 -0.13 -0.11 -0.05 -0.46 -0.17 -0.25 0.01 0.05 0.00 9 1 -0.08 -0.42 0.06 -0.09 -0.17 -0.01 0.15 0.39 -0.01 10 1 0.25 -0.31 0.25 -0.13 0.06 -0.10 0.26 -0.20 0.23 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.06 -0.03 0.04 -0.07 0.00 -0.05 -0.05 -0.03 -0.03 15 1 -0.15 0.24 -0.11 0.04 -0.16 0.09 -0.06 0.04 -0.02 16 1 -0.14 -0.11 -0.10 0.23 0.15 0.15 0.23 0.12 0.10 17 6 -0.04 -0.07 0.00 -0.06 -0.06 -0.02 -0.05 0.00 -0.03 18 1 0.06 0.42 -0.13 0.00 0.18 -0.07 -0.02 -0.11 0.01 19 1 0.24 0.08 0.20 0.26 0.08 0.18 0.22 0.05 0.11 40 41 42 A A A Frequencies -- 1575.1171 1650.0323 1661.7748 Red. masses -- 8.4117 9.6648 9.8388 Frc consts -- 12.2958 15.5034 16.0079 IR Inten -- 116.2157 76.2782 9.7719 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.20 0.24 0.43 -0.04 0.24 -0.08 0.02 -0.04 2 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 -0.15 -0.17 -0.03 3 1 0.21 0.13 0.09 0.11 -0.01 0.06 -0.05 0.15 -0.07 4 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 -0.31 0.07 -0.22 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 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 0.31 -0.18 0.25 8 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 -0.03 -0.19 0.05 9 1 0.07 0.08 0.01 0.00 -0.11 0.04 0.17 0.10 0.09 10 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 0.18 0.03 0.11 11 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 12 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 -0.21 0.10 -0.20 -0.32 0.07 -0.20 0.08 -0.01 0.05 15 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 0.05 0.04 0.02 16 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 -0.04 0.00 17 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 0.14 0.16 0.04 18 1 -0.21 0.06 0.01 0.18 -0.04 0.10 0.11 -0.02 0.07 19 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 -0.01 0.08 -0.06 43 44 45 A A A Frequencies -- 1735.5209 2708.0407 2717.0761 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0518 4.7360 4.7625 IR Inten -- 37.2058 39.7828 50.7731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.04 -0.18 0.03 0.00 0.01 0.00 0.01 -0.06 0.02 4 6 0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 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 6 -0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.10 -0.13 0.10 -0.01 0.05 -0.02 0.00 -0.01 0.00 9 1 0.08 -0.22 0.12 0.01 0.00 0.01 0.00 0.00 0.00 10 1 0.02 -0.26 0.08 0.00 0.00 0.00 0.01 0.02 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 15 1 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.44 0.52 0.42 16 1 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 17 6 -0.01 -0.02 0.00 -0.05 0.04 -0.07 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 0.01 -0.02 0.01 0.01 -0.53 0.29 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2771 2747.3643 2756.1497 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.8205 53.2117 80.5283 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 4 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 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 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 8 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 9 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 10 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 15 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 16 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 19 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 49 50 51 A A A Frequencies -- 2761.7669 2765.5193 2775.8842 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7548 4.8366 4.7821 IR Inten -- 212.2201 203.3095 125.3263 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 4 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.01 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 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 8 1 0.01 -0.07 0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 9 1 0.22 -0.03 0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 10 1 0.14 0.16 0.05 0.21 0.23 0.07 0.08 0.09 0.03 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 15 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 16 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 17 6 -0.03 -0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 18 1 0.38 0.01 0.40 -0.14 0.00 -0.15 -0.09 0.00 -0.10 19 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 -- 1088.840992226.010902619.65461 X 0.99948 0.01444 0.02897 Y -0.01347 0.99935 -0.03332 Z -0.02944 0.03291 0.99902 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 0.81075 0.68892 1 imaginary frequencies ignored. Zero-point vibrational energy 346558.8 (Joules/Mol) 82.82954 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.37 121.06 165.75 254.36 322.26 (Kelvin) 349.23 424.75 438.44 501.89 604.77 625.52 644.67 705.18 802.88 1011.50 1023.12 1075.85 1169.14 1182.57 1228.70 1286.30 1292.35 1365.03 1379.80 1384.17 1417.59 1492.62 1517.66 1591.58 1679.37 1705.96 1718.63 1831.25 1881.00 1903.14 1955.70 1989.23 2081.57 2266.24 2374.03 2390.92 2497.02 3896.26 3909.26 3948.40 3952.84 3965.48 3973.56 3978.96 3993.87 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095969 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.270 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 27.775 Vibration 1 0.597 1.972 4.345 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.179 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.805 1.927 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 1.171 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 0.720462D-44 -44.142389 -101.641606 Total V=0 0.373262D+17 16.572014 38.158472 Vib (Bot) 0.933003D-58 -58.030117 -133.619283 Vib (Bot) 1 0.325045D+01 0.511944 1.178795 Vib (Bot) 2 0.244597D+01 0.388451 0.894441 Vib (Bot) 3 0.177587D+01 0.249412 0.574293 Vib (Bot) 4 0.113736D+01 0.055897 0.128708 Vib (Bot) 5 0.881635D+00 -0.054711 -0.125977 Vib (Bot) 6 0.806822D+00 -0.093222 -0.214652 Vib (Bot) 7 0.645912D+00 -0.189827 -0.437093 Vib (Bot) 8 0.622400D+00 -0.205930 -0.474172 Vib (Bot) 9 0.529312D+00 -0.276288 -0.636177 Vib (Bot) 10 0.417631D+00 -0.379207 -0.873156 Vib (Bot) 11 0.399281D+00 -0.398721 -0.918090 Vib (Bot) 12 0.383322D+00 -0.416436 -0.958880 Vib (Bot) 13 0.338259D+00 -0.470751 -1.083944 Vib (Bot) 14 0.279053D+00 -0.554314 -1.276355 Vib (V=0) 0.483377D+03 2.684286 6.180796 Vib (V=0) 1 0.378869D+01 0.578489 1.332019 Vib (V=0) 2 0.299655D+01 0.476622 1.097462 Vib (V=0) 3 0.234492D+01 0.370128 0.852251 Vib (V=0) 4 0.174241D+01 0.241151 0.555270 Vib (V=0) 5 0.151355D+01 0.179996 0.414457 Vib (V=0) 6 0.144919D+01 0.161125 0.371005 Vib (V=0) 7 0.131682D+01 0.119528 0.275223 Vib (V=0) 8 0.129836D+01 0.113396 0.261104 Vib (V=0) 9 0.122813D+01 0.089244 0.205492 Vib (V=0) 10 0.115147D+01 0.061253 0.141041 Vib (V=0) 11 0.113986D+01 0.056853 0.130909 Vib (V=0) 12 0.113003D+01 0.053089 0.122243 Vib (V=0) 13 0.110367D+01 0.042840 0.098642 Vib (V=0) 14 0.107260D+01 0.030438 0.070085 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902016D+06 5.955214 13.712388 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012740 -0.000001729 -0.000002601 2 6 -0.000005280 0.000003218 0.000002946 3 1 -0.000000126 0.000000221 0.000000326 4 6 -0.000000347 -0.000001545 -0.000001354 5 6 0.000000920 0.000000077 0.000001294 6 6 0.000000037 -0.000000584 0.000000143 7 6 0.000000210 0.000000254 0.000000139 8 1 -0.000000051 -0.000000083 -0.000000029 9 1 0.000000052 0.000000047 -0.000000006 10 1 0.000000025 0.000000037 0.000000050 11 16 -0.000018846 -0.000007085 0.000019834 12 8 -0.000007935 -0.000003057 0.000010355 13 8 0.000000422 0.000003195 0.000004721 14 6 0.000000170 0.000007722 -0.000010568 15 1 0.000002858 -0.000004272 -0.000007438 16 1 0.000006212 0.000005145 -0.000010472 17 6 0.000016886 -0.000001046 -0.000006061 18 1 -0.000003183 0.000000844 0.000000678 19 1 -0.000004763 -0.000001358 -0.000001957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019834 RMS 0.000005965 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083014 RMS 0.000018362 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 --- -0.03927 0.00559 0.00704 0.00854 0.01075 Eigenvalues --- 0.01452 0.01750 0.01965 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03446 0.06440 0.07426 0.08135 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11147 Eigenvalues --- 0.11329 0.13954 0.14789 0.14970 0.16478 Eigenvalues --- 0.19684 0.24024 0.26145 0.26251 0.26428 Eigenvalues --- 0.26927 0.27280 0.27437 0.28033 0.28414 Eigenvalues --- 0.31174 0.40349 0.41840 0.44145 0.46892 Eigenvalues --- 0.49346 0.60771 0.64170 0.67691 0.70870 Eigenvalues --- 0.89912 Eigenvectors required to have negative eigenvalues: R15 D9 D18 D21 D11 1 0.70872 -0.30535 0.29614 0.25688 -0.23907 R16 R13 A19 R3 D12 1 0.17500 -0.14868 0.13251 -0.12609 0.11692 Angle between quadratic step and forces= 85.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026514 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75958 -0.00002 0.00000 0.00005 0.00005 2.75963 R2 2.76009 0.00000 0.00000 0.00002 0.00002 2.76011 R3 2.59705 -0.00001 0.00000 -0.00004 -0.00004 2.59701 R4 2.75831 0.00000 0.00000 0.00004 0.00004 2.75835 R5 2.58605 -0.00001 0.00000 -0.00007 -0.00007 2.58598 R6 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R7 2.55875 0.00000 0.00000 -0.00001 -0.00001 2.55873 R8 2.55791 0.00000 0.00000 -0.00002 -0.00002 2.55789 R9 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R10 2.73751 0.00000 0.00000 0.00002 0.00002 2.73753 R11 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.74363 0.00000 0.00000 -0.00008 -0.00008 2.74355 R14 2.69452 -0.00001 0.00000 -0.00001 -0.00001 2.69451 R15 3.97316 -0.00003 0.00000 0.00097 0.00097 3.97413 R16 4.08147 -0.00001 0.00000 0.00005 0.00005 4.08153 R17 2.04794 -0.00001 0.00000 0.00000 0.00000 2.04794 R18 2.04602 -0.00001 0.00000 -0.00001 -0.00001 2.04602 R19 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R20 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 A1 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A2 2.12205 -0.00002 0.00000 0.00003 0.00003 2.12208 A3 2.10227 0.00002 0.00000 -0.00002 -0.00002 2.10224 A4 2.06089 0.00001 0.00000 -0.00003 -0.00003 2.06087 A5 2.11240 -0.00004 0.00000 0.00005 0.00005 2.11244 A6 2.10320 0.00003 0.00000 -0.00002 -0.00002 2.10318 A7 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A8 2.12232 -0.00001 0.00000 0.00001 0.00001 2.12233 A9 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A10 2.12375 -0.00001 0.00000 0.00001 0.00001 2.12377 A11 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A12 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A13 2.09827 0.00000 0.00000 0.00001 0.00001 2.09827 A14 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A15 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A18 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A19 2.27710 0.00000 0.00000 0.00005 0.00005 2.27715 A20 2.11819 -0.00005 0.00000 -0.00002 -0.00002 2.11817 A21 1.98689 -0.00004 0.00000 0.00008 0.00008 1.98698 A22 2.14316 0.00000 0.00000 0.00002 0.00002 2.14319 A23 2.11783 0.00000 0.00000 0.00003 0.00003 2.11786 A24 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A25 1.70440 -0.00008 0.00000 -0.00012 -0.00012 1.70428 A26 2.16410 0.00001 0.00000 0.00006 0.00006 2.16416 A27 2.13297 0.00000 0.00000 -0.00004 -0.00004 2.13293 A28 1.74786 0.00007 0.00000 0.00033 0.00033 1.74819 A29 1.97858 -0.00001 0.00000 0.00001 0.00001 1.97860 D1 -0.02054 -0.00001 0.00000 0.00012 0.00012 -0.02041 D2 -3.03857 0.00000 0.00000 0.00013 0.00013 -3.03844 D3 2.99632 -0.00002 0.00000 0.00017 0.00017 2.99649 D4 -0.02172 -0.00001 0.00000 0.00018 0.00018 -0.02154 D5 3.14006 0.00000 0.00000 -0.00006 -0.00006 3.14000 D6 -0.00298 0.00000 0.00000 -0.00008 -0.00008 -0.00306 D7 0.12172 0.00001 0.00000 -0.00011 -0.00011 0.12161 D8 -3.02132 0.00002 0.00000 -0.00013 -0.00013 -3.02145 D9 0.47139 0.00000 0.00000 -0.00019 -0.00019 0.47120 D10 -3.06056 0.00002 0.00000 0.00004 0.00004 -3.06052 D11 -2.79848 -0.00001 0.00000 -0.00014 -0.00014 -2.79862 D12 -0.04724 0.00000 0.00000 0.00009 0.00009 -0.04716 D13 0.03423 0.00001 0.00000 -0.00010 -0.00010 0.03413 D14 -3.11809 0.00001 0.00000 -0.00008 -0.00008 -3.11818 D15 3.05294 0.00000 0.00000 -0.00010 -0.00010 3.05284 D16 -0.09938 -0.00001 0.00000 -0.00009 -0.00009 -0.09946 D17 1.03592 -0.00006 0.00000 -0.00031 -0.00031 1.03562 D18 -0.37616 -0.00001 0.00000 0.00026 0.00026 -0.37590 D19 2.90589 -0.00003 0.00000 -0.00001 -0.00001 2.90588 D20 -1.97913 -0.00004 0.00000 -0.00030 -0.00030 -1.97943 D21 2.89198 0.00000 0.00000 0.00026 0.00026 2.89224 D22 -0.10916 -0.00002 0.00000 0.00000 0.00000 -0.10917 D23 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D24 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D25 -3.12839 0.00001 0.00000 -0.00002 -0.00002 -3.12840 D26 0.00781 0.00000 0.00000 -0.00001 -0.00001 0.00780 D27 -0.02337 0.00000 0.00000 0.00002 0.00002 -0.02336 D28 3.12590 0.00000 0.00000 0.00002 0.00002 3.12592 D29 3.12941 0.00000 0.00000 0.00000 0.00000 3.12942 D30 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D31 -0.00158 0.00000 0.00000 0.00003 0.00003 -0.00155 D32 -3.13798 0.00000 0.00000 0.00003 0.00003 -3.13795 D33 3.13263 0.00000 0.00000 0.00004 0.00004 3.13267 D34 -0.00376 0.00000 0.00000 0.00003 0.00003 -0.00373 D35 1.78153 0.00000 0.00000 0.00002 0.00002 1.78155 D36 2.34453 0.00000 0.00000 -0.00001 -0.00001 2.34451 D37 -0.69738 -0.00001 0.00000 0.00010 0.00010 -0.69728 D38 -2.87518 0.00000 0.00000 0.00009 0.00009 -2.87509 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000920 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-8.925673D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4603 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4606 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4596 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3685 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0896 -DE/DX = 0.0 ! ! R7 R(4,7) 1.354 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0904 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4486 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0878 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0901 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4519 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4259 -DE/DX = 0.0 ! ! R15 R(12,17) 2.1025 -DE/DX = 0.0 ! ! R16 R(12,18) 2.1598 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0837 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0827 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0846 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.5738 -DE/DX = 0.0 ! ! A2 A(2,1,14) 121.5846 -DE/DX = 0.0 ! ! A3 A(4,1,14) 120.4509 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.0804 -DE/DX = 0.0 ! ! A5 A(1,2,17) 121.0313 -DE/DX = 0.0 ! ! A6 A(5,2,17) 120.5042 -DE/DX = 0.0 ! ! A7 A(1,4,3) 117.0394 -DE/DX = 0.0 ! ! A8 A(1,4,7) 121.5998 -DE/DX = 0.0 ! ! A9 A(3,4,7) 121.3608 -DE/DX = 0.0 ! ! A10 A(2,5,6) 121.6822 -DE/DX = 0.0 ! ! A11 A(2,5,8) 116.9649 -DE/DX = 0.0 ! ! A12 A(6,5,8) 121.35 -DE/DX = 0.0 ! ! A13 A(5,6,7) 120.2217 -DE/DX = 0.0 ! ! A14 A(5,6,9) 121.8863 -DE/DX = 0.0 ! ! A15 A(7,6,9) 117.8905 -DE/DX = 0.0 ! ! A16 A(4,7,6) 120.8152 -DE/DX = 0.0 ! ! A17 A(4,7,10) 121.5217 -DE/DX = 0.0 ! ! A18 A(6,7,10) 117.6624 -DE/DX = 0.0 ! ! A19 A(12,11,13) 130.468 -DE/DX = 0.0 ! ! A20 A(11,12,17) 121.3634 -DE/DX = -0.0001 ! ! A21 A(11,12,18) 113.8406 -DE/DX = 0.0 ! ! A22 A(1,14,15) 122.7943 -DE/DX = 0.0 ! ! A23 A(1,14,16) 121.3426 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.471 -DE/DX = 0.0 ! ! A25 A(2,17,12) 97.6551 -DE/DX = -0.0001 ! ! A26 A(2,17,18) 123.9936 -DE/DX = 0.0 ! ! A27 A(2,17,19) 122.2101 -DE/DX = 0.0 ! ! A28 A(12,17,19) 100.145 -DE/DX = 0.0001 ! ! A29 A(18,17,19) 113.3644 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -1.1767 -DE/DX = 0.0 ! ! D2 D(4,1,2,17) -174.0974 -DE/DX = 0.0 ! ! D3 D(14,1,2,5) 171.6766 -DE/DX = 0.0 ! ! D4 D(14,1,2,17) -1.2442 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 179.9123 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -0.171 -DE/DX = 0.0 ! ! D7 D(14,1,4,3) 6.9741 -DE/DX = 0.0 ! ! D8 D(14,1,4,7) -173.1092 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) 27.0084 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -175.357 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) -160.3413 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) -2.7068 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) 1.9611 -DE/DX = 0.0 ! ! D14 D(1,2,5,8) -178.6535 -DE/DX = 0.0 ! ! D15 D(17,2,5,6) 174.9207 -DE/DX = 0.0 ! ! D16 D(17,2,5,8) -5.6939 -DE/DX = 0.0 ! ! D17 D(1,2,17,12) 59.3541 -DE/DX = -0.0001 ! ! D18 D(1,2,17,18) -21.5522 -DE/DX = 0.0 ! ! D19 D(1,2,17,19) 166.4951 -DE/DX = 0.0 ! ! D20 D(5,2,17,12) -113.3957 -DE/DX = 0.0 ! ! D21 D(5,2,17,18) 165.698 -DE/DX = 0.0 ! ! D22 D(5,2,17,19) -6.2547 -DE/DX = 0.0 ! ! D23 D(1,4,7,6) 0.8436 -DE/DX = 0.0 ! ! D24 D(1,4,7,10) -179.4659 -DE/DX = 0.0 ! ! D25 D(3,4,7,6) -179.2433 -DE/DX = 0.0 ! ! D26 D(3,4,7,10) 0.4472 -DE/DX = 0.0 ! ! D27 D(2,5,6,7) -1.3392 -DE/DX = 0.0 ! ! D28 D(2,5,6,9) 179.101 -DE/DX = 0.0 ! ! D29 D(8,5,6,7) 179.3022 -DE/DX = 0.0 ! ! D30 D(8,5,6,9) -0.2576 -DE/DX = 0.0 ! ! D31 D(5,6,7,4) -0.0906 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) -179.7927 -DE/DX = 0.0 ! ! D33 D(9,6,7,4) 179.4865 -DE/DX = 0.0 ! ! D34 D(9,6,7,10) -0.2156 -DE/DX = 0.0 ! ! D35 D(13,11,12,17) 102.0742 -DE/DX = 0.0 ! ! D36 D(13,11,12,18) 134.3316 -DE/DX = 0.0 ! ! D37 D(11,12,17,2) -39.9569 -DE/DX = 0.0 ! ! D38 D(11,12,17,19) -164.7358 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RPM6|ZDO|C8H8O2S1|VL915|21-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-0.4983640064,-0.3448304883,0.8787438609|C,-0 .7497919529,0.9981706069,0.3633547434|H,-1.2528301092,-2.3935352331,0. 9110554476|C,-1.4496042068,-1.3945518236,0.5230636197|C,-1.9156058136, 1.1988507179,-0.4917163075|C,-2.7712059824,0.1891488698,-0.7757078631| C,-2.5297649289,-1.1400378173,-0.2527430413|H,-2.0734126267,2.20360500 85,-0.8847495449|H,-3.6488796527,0.3383624551,-1.4008226261|H,-3.24357 66905,-1.922631551,-0.510358112|S,2.0636486986,-0.3121256166,-0.277490 6788|O,1.7858744962,1.1054490259,-0.423218051|O,1.8045291143,-1.401465 074,-1.1602815249|C,0.6619734146,-0.653722675,1.5472528692|H,1.2361149 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 11:19:16 2018.