Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7916. 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 22-Nov-2017 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\zh3615\Desktop\TS comp EX3extension\xxx\exotstots444.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.11127 -1.3111 1.59206 C 0.17457 0.05815 1.53139 C -0.97873 -1.35145 -0.55555 C -0.49463 -2.04695 0.53181 H 0.61765 -1.86114 2.38583 H -0.43074 -3.12965 0.52711 H -1.27521 -1.86677 -1.4711 H 0.72887 0.62761 2.27738 O 0.77604 -0.80504 -1.22809 O 2.03586 1.41135 -0.56212 S 1.63775 0.05419 -0.43537 C -1.42111 0.05986 -0.40507 C -0.76476 0.82472 0.68841 C -1.01251 2.12179 0.92847 H -0.53747 2.67976 1.72193 H -1.69941 2.71787 0.34636 C -2.36818 0.56676 -1.20692 H -2.74204 1.57773 -1.12416 H -2.83635 0.00647 -2.00337 Add virtual bond connecting atoms O9 and C3 Dist= 3.70D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3721 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4257 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.09 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4767 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3786 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0916 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.9571 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.4867 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0846 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4523 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.42 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.4871 calculate D2E/DX2 analytically ! ! R14 R(12,17) 1.3405 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.3422 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0801 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0798 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0811 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0805 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.1185 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.9408 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.5776 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.9698 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 120.9275 calculate D2E/DX2 analytically ! ! A6 A(8,2,13) 116.2941 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.2472 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 95.5693 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.2387 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 94.9975 calculate D2E/DX2 analytically ! ! A11 A(7,3,12) 116.8859 calculate D2E/DX2 analytically ! ! A12 A(9,3,12) 92.0944 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.386 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 119.5646 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 121.3931 calculate D2E/DX2 analytically ! ! A16 A(3,9,11) 120.6382 calculate D2E/DX2 analytically ! ! A17 A(9,11,10) 133.0834 calculate D2E/DX2 analytically ! ! A18 A(3,12,13) 115.5533 calculate D2E/DX2 analytically ! ! A19 A(3,12,17) 120.5757 calculate D2E/DX2 analytically ! ! A20 A(13,12,17) 123.8615 calculate D2E/DX2 analytically ! ! A21 A(2,13,12) 115.6907 calculate D2E/DX2 analytically ! ! A22 A(2,13,14) 121.1307 calculate D2E/DX2 analytically ! ! A23 A(12,13,14) 123.1678 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 123.33 calculate D2E/DX2 analytically ! ! A25 A(13,14,16) 123.6746 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 112.9937 calculate D2E/DX2 analytically ! ! A27 A(12,17,18) 123.5166 calculate D2E/DX2 analytically ! ! A28 A(12,17,19) 123.434 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.0494 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -173.2396 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 22.642 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) -0.2565 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) -164.375 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 1.5301 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 172.3774 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -171.6173 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -0.7701 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,12) -20.5299 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,14) 158.3097 calculate D2E/DX2 analytically ! ! D11 D(8,2,13,12) 174.642 calculate D2E/DX2 analytically ! ! D12 D(8,2,13,14) -6.5183 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 168.1604 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) -2.5117 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) 68.8641 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) -101.808 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,1) -26.8372 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,6) 162.4907 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,11) -62.9179 calculate D2E/DX2 analytically ! ! D20 D(7,3,9,11) 174.9612 calculate D2E/DX2 analytically ! ! D21 D(12,3,9,11) 57.739 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,13) 27.2834 calculate D2E/DX2 analytically ! ! D23 D(4,3,12,17) -151.6408 calculate D2E/DX2 analytically ! ! D24 D(7,3,12,13) -167.0788 calculate D2E/DX2 analytically ! ! D25 D(7,3,12,17) 13.9969 calculate D2E/DX2 analytically ! ! D26 D(9,3,12,13) -70.4016 calculate D2E/DX2 analytically ! ! D27 D(9,3,12,17) 110.6741 calculate D2E/DX2 analytically ! ! D28 D(3,9,11,10) -108.6346 calculate D2E/DX2 analytically ! ! D29 D(3,12,13,2) -3.6964 calculate D2E/DX2 analytically ! ! D30 D(3,12,13,14) 177.4902 calculate D2E/DX2 analytically ! ! D31 D(17,12,13,2) 175.1883 calculate D2E/DX2 analytically ! ! D32 D(17,12,13,14) -3.6251 calculate D2E/DX2 analytically ! ! D33 D(3,12,17,18) 178.4816 calculate D2E/DX2 analytically ! ! D34 D(3,12,17,19) -1.5491 calculate D2E/DX2 analytically ! ! D35 D(13,12,17,18) -0.3497 calculate D2E/DX2 analytically ! ! D36 D(13,12,17,19) 179.6197 calculate D2E/DX2 analytically ! ! D37 D(2,13,14,15) 1.2406 calculate D2E/DX2 analytically ! ! D38 D(2,13,14,16) -179.2531 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,15) 179.9914 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,16) -0.5023 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 0.111270 -1.311103 1.592058 2 6 0 0.174571 0.058146 1.531390 3 6 0 -0.978726 -1.351446 -0.555553 4 6 0 -0.494625 -2.046953 0.531807 5 1 0 0.617651 -1.861135 2.385825 6 1 0 -0.430736 -3.129649 0.527113 7 1 0 -1.275210 -1.866774 -1.471096 8 1 0 0.728874 0.627607 2.277383 9 8 0 0.776038 -0.805038 -1.228086 10 8 0 2.035857 1.411346 -0.562122 11 16 0 1.637746 0.054186 -0.435369 12 6 0 -1.421108 0.059864 -0.405073 13 6 0 -0.764761 0.824721 0.688412 14 6 0 -1.012509 2.121787 0.928474 15 1 0 -0.537467 2.679763 1.721929 16 1 0 -1.699405 2.717868 0.346361 17 6 0 -2.368178 0.566763 -1.206921 18 1 0 -2.742043 1.577727 -1.124158 19 1 0 -2.836347 0.006468 -2.003366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372053 0.000000 3 C 2.408724 2.769905 0.000000 4 C 1.425734 2.424548 1.378563 0.000000 5 H 1.090423 2.147095 3.385248 2.170039 0.000000 6 H 2.176003 3.396617 2.152781 1.084590 2.482550 7 H 3.407933 3.849949 1.091643 2.157174 4.296370 8 H 2.147022 1.089974 3.854617 3.420125 2.493585 9 O 2.941297 2.953228 1.957054 2.500832 3.768392 10 O 3.969415 3.111001 4.089104 4.422652 4.627184 11 S 2.881771 2.451334 2.972570 3.145985 3.559239 12 C 2.866403 2.509200 1.486655 2.484913 3.954224 13 C 2.479062 1.476683 2.515737 2.888600 3.464981 14 C 3.672595 2.455867 3.777145 4.219472 4.543673 15 H 4.045335 2.723266 4.651051 4.874430 4.732316 16 H 4.589435 3.462687 4.229911 4.918272 5.522267 17 C 4.184295 3.771288 2.456498 3.655802 5.264759 18 H 4.885137 4.227020 3.465927 4.575086 5.952587 19 H 4.832340 4.643576 2.718612 4.015881 5.889231 6 7 8 9 10 6 H 0.000000 7 H 2.510145 0.000000 8 H 4.304081 4.928426 0.000000 9 O 3.152910 2.322489 3.787217 0.000000 10 O 5.281207 4.747154 3.222614 2.634959 0.000000 11 S 3.916860 3.639798 2.917856 1.452311 1.420015 12 C 3.467391 2.206723 3.484297 2.500571 3.715074 13 C 3.971729 3.488292 2.189664 2.950109 3.122727 14 C 5.298786 4.662142 2.661681 4.051661 3.466863 15 H 5.931968 5.604522 2.474569 4.750971 3.667120 16 H 5.986288 4.949953 3.740932 4.584492 4.060114 17 C 4.519294 2.680759 4.662168 3.430507 4.530410 18 H 5.498020 3.759861 4.951815 4.250325 4.813720 19 H 4.693135 2.495896 5.605482 3.782714 5.271550 11 12 13 14 15 11 S 0.000000 12 C 3.059009 0.000000 13 C 2.762001 1.487114 0.000000 14 C 3.627519 2.489343 1.342158 0.000000 15 H 4.034742 3.488385 2.135650 1.080080 0.000000 16 H 4.340839 2.776164 2.138823 1.079812 1.801038 17 C 4.111624 1.340466 2.495952 2.969150 4.049004 18 H 4.688087 2.136787 2.786050 2.738720 3.764950 19 H 4.741139 2.135484 3.493805 4.049277 5.129247 16 17 18 19 16 H 0.000000 17 C 2.736274 0.000000 18 H 2.132942 1.081052 0.000000 19 H 3.763714 1.080480 1.802985 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 0.111270 -1.311103 1.592058 2 6 0 0.174571 0.058146 1.531390 3 6 0 -0.978726 -1.351446 -0.555553 4 6 0 -0.494625 -2.046953 0.531807 5 1 0 0.617651 -1.861135 2.385825 6 1 0 -0.430736 -3.129649 0.527113 7 1 0 -1.275210 -1.866774 -1.471096 8 1 0 0.728874 0.627607 2.277383 9 8 0 0.776038 -0.805038 -1.228086 10 8 0 2.035857 1.411346 -0.562122 11 16 0 1.637746 0.054186 -0.435369 12 6 0 -1.421108 0.059864 -0.405073 13 6 0 -0.764761 0.824721 0.688412 14 6 0 -1.012509 2.121787 0.928474 15 1 0 -0.537467 2.679763 1.721929 16 1 0 -1.699405 2.717868 0.346361 17 6 0 -2.368178 0.566763 -1.206921 18 1 0 -2.742043 1.577727 -1.124158 19 1 0 -2.836347 0.006468 -2.003366 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2884032 1.0807065 0.9266300 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 348.5763786890 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=1902581. 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) = 0.870790004944E-02 A.U. after 22 cycles NFock= 21 Conv=0.29D-08 -V/T= 1.0003 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=1.41D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.04D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.32D-05 Max=2.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.38D-06 Max=8.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=5.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.36D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.29D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.72D-09 Max=4.68D-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 -- -1.17347 -1.10958 -1.07950 -1.01290 -0.98941 Alpha occ. eigenvalues -- -0.89938 -0.84377 -0.77029 -0.74544 -0.71655 Alpha occ. eigenvalues -- -0.63127 -0.60553 -0.59904 -0.58322 -0.54690 Alpha occ. eigenvalues -- -0.53977 -0.52449 -0.52143 -0.50886 -0.48904 Alpha occ. eigenvalues -- -0.47483 -0.45250 -0.44328 -0.43412 -0.42653 Alpha occ. eigenvalues -- -0.40086 -0.37097 -0.34889 -0.30914 Alpha virt. eigenvalues -- -0.02840 -0.01647 0.02009 0.03120 0.04500 Alpha virt. eigenvalues -- 0.08737 0.10510 0.13738 0.13997 0.15384 Alpha virt. eigenvalues -- 0.16784 0.17967 0.19217 0.19809 0.20932 Alpha virt. eigenvalues -- 0.21333 0.21443 0.21665 0.22120 0.22486 Alpha virt. eigenvalues -- 0.22813 0.22971 0.23902 0.28395 0.29355 Alpha virt. eigenvalues -- 0.29806 0.30653 0.33465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.026027 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.311731 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.918494 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.320780 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862736 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836635 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.855598 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835637 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.598162 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.596118 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.841974 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005262 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.941986 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.354259 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839771 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840945 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.330933 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839999 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.842953 Mulliken charges: 1 1 C -0.026027 2 C -0.311731 3 C 0.081506 4 C -0.320780 5 H 0.137264 6 H 0.163365 7 H 0.144402 8 H 0.164363 9 O -0.598162 10 O -0.596118 11 S 1.158026 12 C -0.005262 13 C 0.058014 14 C -0.354259 15 H 0.160229 16 H 0.159055 17 C -0.330933 18 H 0.160001 19 H 0.157047 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.111237 2 C -0.147368 3 C 0.225908 4 C -0.157416 9 O -0.598162 10 O -0.596118 11 S 1.158026 12 C -0.005262 13 C 0.058014 14 C -0.034975 17 C -0.013884 APT charges: 1 1 C -0.026027 2 C -0.311731 3 C 0.081506 4 C -0.320780 5 H 0.137264 6 H 0.163365 7 H 0.144402 8 H 0.164363 9 O -0.598162 10 O -0.596118 11 S 1.158026 12 C -0.005262 13 C 0.058014 14 C -0.354259 15 H 0.160229 16 H 0.159055 17 C -0.330933 18 H 0.160001 19 H 0.157047 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.111237 2 C -0.147368 3 C 0.225908 4 C -0.157416 9 O -0.598162 10 O -0.596118 11 S 1.158026 12 C -0.005262 13 C 0.058014 14 C -0.034975 17 C -0.013884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4000 Y= -0.8571 Z= 1.2812 Tot= 1.5925 N-N= 3.485763786890D+02 E-N=-6.254860289626D+02 KE=-3.454738004842D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 65.640 17.476 123.013 21.823 5.485 72.137 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 -0.000024869 0.000043330 -0.000002585 2 6 -0.001562751 -0.000028639 0.002060470 3 6 -0.009870458 -0.003009861 0.003727192 4 6 0.000038885 0.000004313 0.000055462 5 1 0.000008210 0.000006420 -0.000005986 6 1 0.000005746 -0.000013700 0.000001488 7 1 -0.000001758 0.000003160 -0.000007011 8 1 0.000006232 -0.000004430 -0.000014411 9 8 0.009816356 0.003062807 -0.003776266 10 8 -0.000006350 0.000018550 0.000001402 11 16 0.001539036 -0.000025044 -0.002043831 12 6 0.000009166 -0.000004954 -0.000011721 13 6 0.000019001 -0.000027060 0.000006305 14 6 -0.000000637 -0.000014484 0.000005171 15 1 0.000004849 0.000001118 -0.000005418 16 1 0.000002864 0.000000330 -0.000002392 17 6 0.000017987 -0.000012478 0.000007071 18 1 -0.000002808 0.000000201 0.000003250 19 1 0.000001301 0.000000421 0.000001810 ------------------------------------------------------------------- Cartesian Forces: Max 0.009870458 RMS 0.002109396 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013028845 RMS 0.001730198 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03403 0.00190 0.00876 0.01054 0.01162 Eigenvalues --- 0.01682 0.01834 0.01937 0.01971 0.02078 Eigenvalues --- 0.02403 0.02873 0.03529 0.04135 0.04433 Eigenvalues --- 0.04566 0.06402 0.07507 0.07851 0.08538 Eigenvalues --- 0.08595 0.10179 0.10479 0.10685 0.10808 Eigenvalues --- 0.10950 0.13720 0.14361 0.14867 0.15638 Eigenvalues --- 0.17827 0.18529 0.25981 0.26130 0.26845 Eigenvalues --- 0.26863 0.26996 0.27651 0.27937 0.28014 Eigenvalues --- 0.28130 0.36866 0.37480 0.39080 0.45582 Eigenvalues --- 0.50193 0.57294 0.59037 0.69410 0.75567 Eigenvalues --- 0.77012 Eigenvectors required to have negative eigenvalues: R8 D9 D2 D17 D4 1 0.75829 0.21677 -0.21093 0.19375 -0.17974 D10 D22 R11 D18 D23 1 0.17310 -0.17219 -0.16148 0.15616 -0.13545 RFO step: Lambda0=3.322164807D-03 Lambda=-1.15093889D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05041523 RMS(Int)= 0.00167879 Iteration 2 RMS(Cart)= 0.00255143 RMS(Int)= 0.00064716 Iteration 3 RMS(Cart)= 0.00000422 RMS(Int)= 0.00064715 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59281 -0.00008 0.00000 0.02938 0.02937 2.62218 R2 2.69425 0.00036 0.00000 -0.03361 -0.03352 2.66072 R3 2.06060 0.00000 0.00000 0.00041 0.00041 2.06101 R4 2.05975 -0.00001 0.00000 0.00015 0.00015 2.05990 R5 2.79053 0.00019 0.00000 0.00436 0.00424 2.79477 R6 2.60511 0.00048 0.00000 0.03092 0.03101 2.63612 R7 2.06291 0.00000 0.00000 0.00041 0.00041 2.06332 R8 3.69830 0.01303 0.00000 -0.13059 -0.13059 3.56771 R9 2.80937 0.00023 0.00000 0.00449 0.00453 2.81390 R10 2.04958 0.00001 0.00000 -0.00087 -0.00087 2.04871 R11 2.74447 -0.00021 0.00000 0.03939 0.03939 2.78386 R12 2.68344 0.00002 0.00000 0.01207 0.01207 2.69551 R13 2.81024 0.00047 0.00000 -0.00033 -0.00042 2.80982 R14 2.53311 -0.00002 0.00000 -0.00143 -0.00143 2.53169 R15 2.53631 -0.00001 0.00000 -0.00141 -0.00141 2.53490 R16 2.04106 0.00000 0.00000 -0.00013 -0.00013 2.04093 R17 2.04055 0.00000 0.00000 -0.00057 -0.00057 2.03997 R18 2.04289 0.00000 0.00000 0.00109 0.00109 2.04398 R19 2.04181 0.00000 0.00000 0.00024 0.00024 2.04206 A1 2.09646 0.00013 0.00000 -0.00747 -0.00892 2.08754 A2 2.11082 -0.00002 0.00000 -0.00900 -0.00835 2.10247 A3 2.06957 -0.00005 0.00000 0.01488 0.01556 2.08513 A4 2.11132 0.00022 0.00000 -0.00770 -0.00926 2.10206 A5 2.11058 -0.00036 0.00000 -0.02190 -0.02545 2.08514 A6 2.02972 0.00019 0.00000 0.00083 -0.00089 2.02882 A7 2.11616 0.00032 0.00000 -0.00509 -0.00527 2.11090 A8 1.66800 0.00180 0.00000 0.01275 0.01312 1.68112 A9 2.09856 -0.00103 0.00000 -0.01779 -0.01961 2.07895 A10 1.65802 -0.00247 0.00000 0.01537 0.01517 1.67319 A11 2.04004 0.00049 0.00000 0.00640 0.00588 2.04593 A12 1.60735 0.00149 0.00000 0.03722 0.03754 1.64489 A13 2.06623 0.00067 0.00000 -0.01029 -0.01163 2.05460 A14 2.08680 -0.00015 0.00000 0.01740 0.01800 2.10480 A15 2.11871 -0.00042 0.00000 -0.00868 -0.00800 2.11071 A16 2.10553 0.00694 0.00000 -0.00297 -0.00297 2.10256 A17 2.32274 -0.00001 0.00000 -0.04242 -0.04242 2.28032 A18 2.01679 0.00042 0.00000 -0.00878 -0.01019 2.00660 A19 2.10444 -0.00020 0.00000 0.00257 0.00327 2.10771 A20 2.16179 -0.00023 0.00000 0.00630 0.00699 2.16878 A21 2.01918 0.00024 0.00000 -0.00893 -0.01052 2.00867 A22 2.11413 -0.00013 0.00000 0.00591 0.00670 2.12083 A23 2.14968 -0.00012 0.00000 0.00311 0.00390 2.15358 A24 2.15251 0.00000 0.00000 -0.00082 -0.00082 2.15170 A25 2.15853 0.00000 0.00000 0.00032 0.00032 2.15885 A26 1.97211 0.00000 0.00000 0.00048 0.00048 1.97260 A27 2.15577 0.00000 0.00000 -0.00214 -0.00214 2.15363 A28 2.15433 0.00000 0.00000 0.00166 0.00166 2.15598 A29 1.97308 0.00000 0.00000 0.00049 0.00049 1.97357 D1 -3.02360 -0.00022 0.00000 -0.00858 -0.00827 -3.03187 D2 0.39518 -0.00051 0.00000 0.11496 0.11438 0.50956 D3 -0.00448 0.00030 0.00000 -0.02284 -0.02251 -0.02698 D4 -2.86888 0.00000 0.00000 0.10070 0.10015 -2.76874 D5 0.02671 0.00034 0.00000 0.00088 0.00066 0.02736 D6 3.00855 0.00098 0.00000 -0.01079 -0.01109 2.99746 D7 -2.99529 -0.00016 0.00000 0.01643 0.01639 -2.97889 D8 -0.01344 0.00048 0.00000 0.00476 0.00465 -0.00879 D9 -0.35831 0.00057 0.00000 -0.13273 -0.13223 -0.49055 D10 2.76303 0.00012 0.00000 -0.12756 -0.12717 2.63585 D11 3.04808 0.00028 0.00000 -0.01361 -0.01351 3.03456 D12 -0.11377 -0.00017 0.00000 -0.00845 -0.00845 -0.12222 D13 2.93495 0.00088 0.00000 -0.01978 -0.01996 2.91499 D14 -0.04384 0.00020 0.00000 -0.01038 -0.01066 -0.05450 D15 1.20190 0.00260 0.00000 -0.04506 -0.04513 1.15678 D16 -1.77689 0.00192 0.00000 -0.03565 -0.03583 -1.81271 D17 -0.46840 -0.00005 0.00000 -0.09334 -0.09310 -0.56149 D18 2.83600 -0.00072 0.00000 -0.08394 -0.08379 2.75220 D19 -1.09812 0.00011 0.00000 -0.02717 -0.02683 -1.12495 D20 3.05365 -0.00009 0.00000 -0.02670 -0.02655 3.02710 D21 1.00774 -0.00055 0.00000 -0.03883 -0.03932 0.96842 D22 0.47619 0.00007 0.00000 0.06785 0.06745 0.54364 D23 -2.64663 0.00054 0.00000 0.06297 0.06274 -2.58389 D24 -2.91608 -0.00082 0.00000 -0.00407 -0.00444 -2.92052 D25 0.24429 -0.00036 0.00000 -0.00895 -0.00915 0.23514 D26 -1.22874 -0.00279 0.00000 0.03300 0.03307 -1.19567 D27 1.93163 -0.00232 0.00000 0.02812 0.02836 1.95999 D28 -1.89603 0.00002 0.00000 0.06208 0.06208 -1.83395 D29 -0.06451 -0.00051 0.00000 0.04162 0.04173 -0.02279 D30 3.09779 -0.00005 0.00000 0.03630 0.03653 3.13431 D31 3.05761 -0.00100 0.00000 0.04663 0.04657 3.10418 D32 -0.06327 -0.00053 0.00000 0.04131 0.04137 -0.02190 D33 3.11509 -0.00025 0.00000 0.00491 0.00483 3.11992 D34 -0.02704 -0.00025 0.00000 0.00421 0.00412 -0.02291 D35 -0.00610 0.00025 0.00000 -0.00022 -0.00014 -0.00624 D36 3.13495 0.00025 0.00000 -0.00093 -0.00084 3.13411 D37 0.02165 0.00025 0.00000 -0.00219 -0.00214 0.01951 D38 -3.12856 0.00024 0.00000 -0.00357 -0.00352 -3.13208 D39 3.14144 -0.00024 0.00000 0.00323 0.00318 -3.13856 D40 -0.00877 -0.00025 0.00000 0.00185 0.00180 -0.00696 Item Value Threshold Converged? Maximum Force 0.013029 0.000450 NO RMS Force 0.001730 0.000300 NO Maximum Displacement 0.165467 0.001800 NO RMS Displacement 0.051013 0.001200 NO Predicted change in Energy= 1.209738D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109568 -1.307669 1.577967 2 6 0 0.247328 0.067666 1.455905 3 6 0 -0.941025 -1.336286 -0.578659 4 6 0 -0.513945 -2.038401 0.548545 5 1 0 0.590001 -1.840759 2.399243 6 1 0 -0.512609 -3.122440 0.562508 7 1 0 -1.235475 -1.861843 -1.489291 8 1 0 0.816435 0.633310 2.193723 9 8 0 0.779515 -0.849485 -1.184569 10 8 0 1.962050 1.419531 -0.555363 11 16 0 1.630219 0.043525 -0.378949 12 6 0 -1.405212 0.070030 -0.423458 13 6 0 -0.746006 0.831505 0.670368 14 6 0 -1.029281 2.111759 0.953365 15 1 0 -0.547409 2.664036 1.746595 16 1 0 -1.753229 2.699302 0.409280 17 6 0 -2.360324 0.568232 -1.219937 18 1 0 -2.742809 1.576160 -1.132158 19 1 0 -2.826900 0.005974 -2.016109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387597 0.000000 3 C 2.399083 2.742756 0.000000 4 C 1.407994 2.416269 1.394973 0.000000 5 H 1.090639 2.156246 3.386212 2.163988 0.000000 6 H 2.170635 3.398888 2.162440 1.084130 2.496408 7 H 3.394749 3.820456 1.091862 2.168998 4.295754 8 H 2.155508 1.090051 3.828064 3.408014 2.492895 9 O 2.879300 2.845433 1.887951 2.467842 3.723204 10 O 3.926883 2.968671 4.002863 4.393911 4.608872 11 S 2.822698 2.297750 2.924902 3.129233 3.514389 12 C 2.863270 2.502578 1.489053 2.486891 3.949636 13 C 2.476249 1.478929 2.509465 2.881849 3.451799 14 C 3.657812 2.461826 3.774109 4.201580 4.509438 15 H 4.029205 2.730795 4.643739 4.852768 4.691782 16 H 4.570739 3.467443 4.233399 4.899086 5.482958 17 C 4.177037 3.769687 2.460251 3.651189 5.254152 18 H 4.878248 4.232557 3.469168 4.567017 5.937486 19 H 4.823472 4.637840 2.724784 4.013312 5.880558 6 7 8 9 10 6 H 0.000000 7 H 2.514263 0.000000 8 H 4.304983 4.899052 0.000000 9 O 3.144548 2.275502 3.689566 0.000000 10 O 5.291793 4.675875 3.080267 2.634905 0.000000 11 S 3.937179 3.616005 2.762015 1.473156 1.426404 12 C 3.458428 2.212904 3.478884 2.489544 3.630014 13 C 3.962296 3.486808 2.191145 2.931507 3.030141 14 C 5.274140 4.668896 2.670387 4.075717 3.421037 15 H 5.906486 5.606066 2.486733 4.764166 3.625629 16 H 5.954435 4.967563 3.749098 4.642094 4.046189 17 C 4.495800 2.691301 4.663593 3.445252 4.455253 18 H 5.470148 3.770870 4.961720 4.277063 4.742670 19 H 4.668209 2.509763 5.602689 3.798618 5.202495 11 12 13 14 15 11 S 0.000000 12 C 3.035872 0.000000 13 C 2.714484 1.486893 0.000000 14 C 3.622925 2.491108 1.341410 0.000000 15 H 4.015853 3.489101 2.134450 1.080012 0.000000 16 H 4.372891 2.779863 2.138067 1.079508 1.801016 17 C 4.111813 1.339710 2.499717 2.979495 4.059478 18 H 4.694642 2.135380 2.791206 2.751809 3.780274 19 H 4.748432 2.135846 3.496966 4.059992 5.139972 16 17 18 19 16 H 0.000000 17 C 2.750340 0.000000 18 H 2.148662 1.081627 0.000000 19 H 3.780118 1.080610 1.803863 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 0.229163 -1.272128 1.585660 2 6 0 0.293828 0.106102 1.438266 3 6 0 -0.892632 -1.388512 -0.531799 4 6 0 -0.392334 -2.049801 0.589963 5 1 0 0.763705 -1.767091 2.397307 6 1 0 -0.336430 -3.132070 0.620065 7 1 0 -1.191804 -1.943072 -1.423494 8 1 0 0.859174 0.711364 2.146964 9 8 0 0.779496 -0.827585 -1.205377 10 8 0 1.868394 1.507194 -0.652353 11 16 0 1.611930 0.119624 -0.443775 12 6 0 -1.420764 -0.004420 -0.381310 13 6 0 -0.762947 0.806791 0.677021 14 6 0 -1.099791 2.076050 0.950698 15 1 0 -0.618936 2.664583 1.718052 16 1 0 -1.870532 2.618001 0.423835 17 6 0 -2.426511 0.432697 -1.150871 18 1 0 -2.855546 1.421848 -1.064692 19 1 0 -2.891702 -0.165098 -1.921557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3023262 1.1090474 0.9390044 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 350.0463565175 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\zh3615\Desktop\TS comp EX3extension\xxx\exotstots444.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999530 0.008667 -0.014822 -0.025380 Ang= 3.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.942982762308E-02 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 1.0003 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 -0.001151236 -0.005533633 -0.000922356 2 6 0.002748546 0.003818098 -0.001664789 3 6 0.001553939 0.002494679 -0.003575013 4 6 0.002508849 -0.000773850 0.004063058 5 1 -0.000376791 0.000009373 0.000174930 6 1 -0.000297753 -0.000063350 0.000207692 7 1 -0.000077199 -0.000103610 -0.000128927 8 1 -0.000334936 0.000216937 0.000899104 9 8 -0.004710132 -0.003287939 -0.001784743 10 8 0.000203875 0.001061523 -0.000180867 11 16 0.001766287 0.001222785 0.002973053 12 6 -0.000590391 0.000284483 -0.000142718 13 6 -0.001407555 0.000874432 0.000118393 14 6 -0.000053516 -0.000254611 -0.000072961 15 1 -0.000003779 -0.000005406 0.000014850 16 1 0.000060648 0.000030612 -0.000067109 17 6 0.000132153 -0.000004809 0.000107204 18 1 0.000031155 0.000019508 -0.000020209 19 1 -0.000002164 -0.000005221 0.000001409 ------------------------------------------------------------------- Cartesian Forces: Max 0.005533633 RMS 0.001664860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004577105 RMS 0.000915923 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.05504 0.00240 0.00904 0.01064 0.01295 Eigenvalues --- 0.01698 0.01828 0.01934 0.01974 0.02067 Eigenvalues --- 0.02399 0.02866 0.03533 0.04340 0.04434 Eigenvalues --- 0.04675 0.06400 0.07515 0.07834 0.08538 Eigenvalues --- 0.08595 0.10161 0.10445 0.10684 0.10805 Eigenvalues --- 0.10919 0.13698 0.14352 0.14865 0.15612 Eigenvalues --- 0.17821 0.18500 0.25960 0.26108 0.26833 Eigenvalues --- 0.26855 0.26975 0.27591 0.27937 0.28011 Eigenvalues --- 0.28122 0.36841 0.37448 0.39077 0.45578 Eigenvalues --- 0.50188 0.57242 0.59028 0.69149 0.75565 Eigenvalues --- 0.77003 Eigenvectors required to have negative eigenvalues: R8 D9 D2 R11 D4 1 -0.75006 -0.21689 0.20587 0.18765 0.18342 D17 D10 D18 D22 R2 1 -0.17669 -0.17550 -0.15083 0.14991 -0.14667 RFO step: Lambda0=4.834796171D-04 Lambda=-2.21795241D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01496463 RMS(Int)= 0.00013375 Iteration 2 RMS(Cart)= 0.00017566 RMS(Int)= 0.00004980 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62218 0.00458 0.00000 -0.00189 -0.00188 2.62030 R2 2.66072 -0.00196 0.00000 0.00487 0.00487 2.66560 R3 2.06101 -0.00004 0.00000 -0.00045 -0.00045 2.06056 R4 2.05990 0.00055 0.00000 0.00077 0.00077 2.06066 R5 2.79477 0.00128 0.00000 0.00065 0.00067 2.79544 R6 2.63612 0.00365 0.00000 -0.00483 -0.00484 2.63127 R7 2.06332 0.00018 0.00000 -0.00022 -0.00022 2.06310 R8 3.56771 -0.00308 0.00000 0.06441 0.06441 3.63212 R9 2.81390 0.00056 0.00000 -0.00260 -0.00261 2.81129 R10 2.04871 0.00007 0.00000 0.00063 0.00063 2.04934 R11 2.78386 0.00405 0.00000 -0.00422 -0.00422 2.77964 R12 2.69551 0.00109 0.00000 -0.00058 -0.00058 2.69493 R13 2.80982 0.00018 0.00000 0.00015 0.00015 2.80997 R14 2.53169 -0.00016 0.00000 0.00055 0.00055 2.53224 R15 2.53490 -0.00025 0.00000 0.00004 0.00004 2.53494 R16 2.04093 0.00001 0.00000 0.00006 0.00006 2.04098 R17 2.03997 0.00001 0.00000 0.00022 0.00022 2.04020 R18 2.04398 0.00001 0.00000 -0.00019 -0.00019 2.04379 R19 2.04206 0.00000 0.00000 0.00001 0.00001 2.04206 A1 2.08754 -0.00010 0.00000 0.00268 0.00255 2.09009 A2 2.10247 0.00010 0.00000 0.00070 0.00075 2.10321 A3 2.08513 0.00003 0.00000 -0.00220 -0.00216 2.08297 A4 2.10206 0.00002 0.00000 0.00032 0.00034 2.10239 A5 2.08514 -0.00038 0.00000 0.00432 0.00419 2.08932 A6 2.02882 0.00010 0.00000 0.00013 0.00015 2.02897 A7 2.11090 0.00002 0.00000 0.00065 0.00057 2.11146 A8 1.68112 -0.00047 0.00000 -0.00811 -0.00804 1.67308 A9 2.07895 0.00011 0.00000 0.00843 0.00819 2.08714 A10 1.67319 0.00032 0.00000 -0.00541 -0.00544 1.66775 A11 2.04593 -0.00014 0.00000 -0.00034 -0.00043 2.04550 A12 1.64489 0.00020 0.00000 -0.01327 -0.01323 1.63166 A13 2.05460 -0.00007 0.00000 0.00518 0.00502 2.05962 A14 2.10480 -0.00005 0.00000 -0.00381 -0.00377 2.10103 A15 2.11071 0.00015 0.00000 0.00063 0.00067 2.11138 A16 2.10256 -0.00181 0.00000 -0.00822 -0.00822 2.09434 A17 2.28032 -0.00018 0.00000 0.00160 0.00160 2.28193 A18 2.00660 0.00021 0.00000 0.00422 0.00407 2.01067 A19 2.10771 -0.00003 0.00000 -0.00131 -0.00123 2.10648 A20 2.16878 -0.00018 0.00000 -0.00289 -0.00282 2.16596 A21 2.00867 0.00004 0.00000 0.00386 0.00374 2.01241 A22 2.12083 0.00009 0.00000 -0.00264 -0.00259 2.11824 A23 2.15358 -0.00013 0.00000 -0.00122 -0.00117 2.15242 A24 2.15170 -0.00001 0.00000 0.00027 0.00027 2.15197 A25 2.15885 0.00000 0.00000 -0.00004 -0.00004 2.15882 A26 1.97260 0.00001 0.00000 -0.00024 -0.00024 1.97236 A27 2.15363 -0.00001 0.00000 0.00052 0.00052 2.15415 A28 2.15598 0.00000 0.00000 -0.00048 -0.00048 2.15551 A29 1.97357 0.00001 0.00000 -0.00005 -0.00005 1.97352 D1 -3.03187 -0.00048 0.00000 -0.01100 -0.01100 -3.04288 D2 0.50956 0.00024 0.00000 -0.02461 -0.02462 0.48494 D3 -0.02698 -0.00025 0.00000 -0.00116 -0.00115 -0.02813 D4 -2.76874 0.00046 0.00000 -0.01477 -0.01477 -2.78350 D5 0.02736 -0.00013 0.00000 -0.00544 -0.00542 0.02194 D6 2.99746 0.00006 0.00000 0.00765 0.00765 3.00512 D7 -2.97889 -0.00036 0.00000 -0.01540 -0.01539 -2.99428 D8 -0.00879 -0.00016 0.00000 -0.00231 -0.00231 -0.01111 D9 -0.49055 -0.00038 0.00000 0.02278 0.02280 -0.46775 D10 2.63585 -0.00022 0.00000 0.02240 0.02241 2.65827 D11 3.03456 0.00032 0.00000 0.00973 0.00974 3.04431 D12 -0.12222 0.00048 0.00000 0.00936 0.00936 -0.11286 D13 2.91499 -0.00002 0.00000 0.00508 0.00508 2.92007 D14 -0.05450 -0.00020 0.00000 -0.00760 -0.00761 -0.06211 D15 1.15678 -0.00010 0.00000 0.01648 0.01647 1.17325 D16 -1.81271 -0.00028 0.00000 0.00380 0.00377 -1.80894 D17 -0.56149 -0.00008 0.00000 0.03495 0.03501 -0.52649 D18 2.75220 -0.00025 0.00000 0.02227 0.02231 2.77451 D19 -1.12495 0.00014 0.00000 0.00754 0.00756 -1.11739 D20 3.02710 0.00014 0.00000 0.00948 0.00949 3.03659 D21 0.96842 0.00021 0.00000 0.01264 0.01260 0.98102 D22 0.54364 0.00005 0.00000 -0.03469 -0.03474 0.50889 D23 -2.58389 0.00001 0.00000 -0.03587 -0.03592 -2.61981 D24 -2.92052 0.00002 0.00000 -0.00582 -0.00582 -2.92634 D25 0.23514 -0.00002 0.00000 -0.00700 -0.00700 0.22815 D26 -1.19567 0.00046 0.00000 -0.01908 -0.01905 -1.21472 D27 1.95999 0.00043 0.00000 -0.02026 -0.02023 1.93976 D28 -1.83395 0.00003 0.00000 -0.01379 -0.01379 -1.84774 D29 -0.02279 0.00030 0.00000 0.00619 0.00618 -0.01661 D30 3.13431 0.00014 0.00000 0.00658 0.00658 3.14090 D31 3.10418 0.00034 0.00000 0.00743 0.00742 3.11160 D32 -0.02190 0.00018 0.00000 0.00782 0.00782 -0.01408 D33 3.11992 0.00006 0.00000 0.00173 0.00172 3.12165 D34 -0.02291 0.00003 0.00000 0.00078 0.00078 -0.02214 D35 -0.00624 0.00001 0.00000 0.00038 0.00038 -0.00586 D36 3.13411 -0.00002 0.00000 -0.00057 -0.00057 3.13354 D37 0.01951 -0.00010 0.00000 0.00019 0.00019 0.01970 D38 -3.13208 -0.00017 0.00000 -0.00023 -0.00023 -3.13231 D39 -3.13856 0.00007 0.00000 -0.00018 -0.00018 -3.13874 D40 -0.00696 0.00000 0.00000 -0.00060 -0.00060 -0.00756 Item Value Threshold Converged? Maximum Force 0.004577 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.044131 0.001800 NO RMS Displacement 0.014980 0.001200 NO Predicted change in Energy= 1.324210D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116329 -1.309089 1.580761 2 6 0 0.236026 0.068045 1.471933 3 6 0 -0.959678 -1.342523 -0.567318 4 6 0 -0.506661 -2.041348 0.548579 5 1 0 0.601721 -1.844043 2.397583 6 1 0 -0.494522 -3.125670 0.560997 7 1 0 -1.258828 -1.868167 -1.476230 8 1 0 0.795340 0.634867 2.216901 9 8 0 0.782674 -0.842562 -1.206432 10 8 0 1.974552 1.417799 -0.569389 11 16 0 1.635870 0.042986 -0.399290 12 6 0 -1.409408 0.067667 -0.418086 13 6 0 -0.752331 0.829309 0.677011 14 6 0 -1.033715 2.111092 0.955034 15 1 0 -0.554356 2.664667 1.748922 16 1 0 -1.753412 2.699041 0.405539 17 6 0 -2.353432 0.573386 -1.223487 18 1 0 -2.725724 1.585599 -1.142707 19 1 0 -2.819553 0.013091 -2.021313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386604 0.000000 3 C 2.402738 2.752808 0.000000 4 C 1.410574 2.419443 1.392411 0.000000 5 H 1.090404 2.155607 3.388234 2.164776 0.000000 6 H 2.170950 3.400489 2.160806 1.084462 2.493465 7 H 3.398355 3.830819 1.091748 2.166933 4.297517 8 H 2.155155 1.090457 3.839535 3.411836 2.493016 9 O 2.903465 2.881262 1.922035 2.485867 3.744948 10 O 3.938534 3.001883 4.028534 4.401359 4.618138 11 S 2.838611 2.337021 2.946987 3.135816 3.528859 12 C 2.866831 2.505918 1.487671 2.489445 3.953134 13 C 2.478726 1.479282 2.511614 2.884011 3.455523 14 C 3.662209 2.460379 3.774982 4.205442 4.516491 15 H 4.033464 2.728345 4.646162 4.856920 4.699546 16 H 4.576263 3.466583 4.232104 4.903686 5.491311 17 C 4.184165 3.771731 2.458418 3.658909 5.262038 18 H 4.886078 4.232171 3.467548 4.575963 5.947099 19 H 4.831408 4.641374 2.722302 4.021758 5.889033 6 7 8 9 10 6 H 0.000000 7 H 2.513120 0.000000 8 H 4.306669 4.911619 0.000000 9 O 3.157154 2.300519 3.728561 0.000000 10 O 5.293129 4.698370 3.125209 2.633558 0.000000 11 S 3.937145 3.632022 2.810920 1.470924 1.426095 12 C 3.463095 2.211289 3.482209 2.501046 3.646496 13 C 3.965071 3.488462 2.191883 2.949365 3.055442 14 C 5.279173 4.668642 2.667768 4.085986 3.442991 15 H 5.911239 5.607536 2.482090 4.777282 3.650290 16 H 5.961228 4.964379 3.746729 4.644689 4.060761 17 C 4.508099 2.687605 4.664205 3.440983 4.457839 18 H 5.484244 3.767163 4.958704 4.267187 4.738084 19 H 4.682512 2.504418 5.605043 3.791070 5.202377 11 12 13 14 15 11 S 0.000000 12 C 3.045436 0.000000 13 C 2.735001 1.486972 0.000000 14 C 3.638397 2.490419 1.341432 0.000000 15 H 4.035481 3.488759 2.134648 1.080041 0.000000 16 H 4.380594 2.778637 2.138166 1.079626 1.800998 17 C 4.107938 1.340002 2.498182 2.975255 4.055286 18 H 4.685704 2.135856 2.788840 2.745825 3.773691 19 H 4.741586 2.135843 3.495793 4.055794 5.135820 16 17 18 19 16 H 0.000000 17 C 2.744478 0.000000 18 H 2.140610 1.081527 0.000000 19 H 3.773672 1.080614 1.803755 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 0.212739 -1.282005 1.588141 2 6 0 0.261577 0.098093 1.463187 3 6 0 -0.903778 -1.392164 -0.536572 4 6 0 -0.393955 -2.055455 0.576501 5 1 0 0.740655 -1.783305 2.399918 6 1 0 -0.327669 -3.137647 0.599416 7 1 0 -1.194864 -1.941886 -1.433784 8 1 0 0.807065 0.700025 2.190659 9 8 0 0.798189 -0.813585 -1.216843 10 8 0 1.888929 1.509842 -0.627265 11 16 0 1.622554 0.121893 -0.436509 12 6 0 -1.419935 -0.004419 -0.391976 13 6 0 -0.779384 0.800753 0.681559 14 6 0 -1.118432 2.069999 0.952670 15 1 0 -0.651128 2.655278 1.730849 16 1 0 -1.877507 2.615552 0.412514 17 6 0 -2.404136 0.445105 -1.182472 18 1 0 -2.824572 1.438470 -1.103981 19 1 0 -2.857966 -0.146273 -1.964799 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2944279 1.0994165 0.9354812 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 349.4332699332 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\zh3615\Desktop\TS comp EX3extension\xxx\exotstots444.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.002802 0.005653 0.000102 Ang= -0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.953194975995E-02 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 1.0003 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 0.000208708 0.000888594 0.000282857 2 6 -0.000498391 -0.000627618 0.000215921 3 6 -0.000651822 -0.000529127 0.000841529 4 6 -0.000524726 0.000107359 -0.000869650 5 1 0.000091399 -0.000021868 -0.000040478 6 1 0.000074577 0.000009085 -0.000054296 7 1 0.000083709 0.000041087 0.000020586 8 1 0.000128778 -0.000032688 -0.000218773 9 8 0.001022893 0.000648046 0.000329837 10 8 0.000000078 -0.000181932 0.000016924 11 16 -0.000379327 -0.000122684 -0.000460179 12 6 0.000207982 -0.000130517 0.000018298 13 6 0.000272161 -0.000086650 -0.000061068 14 6 -0.000007811 0.000040886 0.000002493 15 1 -0.000000344 0.000001222 -0.000005454 16 1 -0.000006553 -0.000007219 0.000015197 17 6 -0.000013263 0.000004093 -0.000037049 18 1 -0.000007513 0.000000002 0.000009636 19 1 -0.000000536 -0.000000070 -0.000006331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022893 RMS 0.000331951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000756773 RMS 0.000173211 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.06695 0.00231 0.00915 0.01065 0.01352 Eigenvalues --- 0.01687 0.01836 0.01935 0.01971 0.02091 Eigenvalues --- 0.02427 0.02891 0.03544 0.04383 0.04433 Eigenvalues --- 0.04759 0.06432 0.07526 0.07845 0.08538 Eigenvalues --- 0.08595 0.10169 0.10454 0.10685 0.10807 Eigenvalues --- 0.10925 0.13716 0.14361 0.14865 0.15634 Eigenvalues --- 0.17823 0.18537 0.25979 0.26130 0.26844 Eigenvalues --- 0.26861 0.26992 0.27646 0.27937 0.28013 Eigenvalues --- 0.28127 0.36852 0.37461 0.39078 0.45579 Eigenvalues --- 0.50190 0.57265 0.59034 0.69179 0.75565 Eigenvalues --- 0.77004 Eigenvectors required to have negative eigenvalues: R8 D9 D2 R11 D17 1 0.75913 0.20216 -0.19489 -0.19371 0.17861 D4 D10 D22 D18 R2 1 -0.17552 0.16486 -0.15588 0.15206 0.15106 RFO step: Lambda0=1.612410096D-05 Lambda=-9.77046736D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00407791 RMS(Int)= 0.00000757 Iteration 2 RMS(Cart)= 0.00001236 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62030 -0.00069 0.00000 0.00117 0.00117 2.62147 R2 2.66560 0.00038 0.00000 -0.00109 -0.00109 2.66451 R3 2.06056 0.00002 0.00000 0.00004 0.00004 2.06061 R4 2.06066 -0.00010 0.00000 -0.00005 -0.00005 2.06062 R5 2.79544 -0.00020 0.00000 0.00020 0.00020 2.79563 R6 2.63127 -0.00076 0.00000 0.00094 0.00094 2.63221 R7 2.06310 -0.00006 0.00000 -0.00004 -0.00004 2.06307 R8 3.63212 0.00071 0.00000 -0.00769 -0.00769 3.62443 R9 2.81129 -0.00021 0.00000 0.00006 0.00006 2.81135 R10 2.04934 -0.00001 0.00000 -0.00005 -0.00005 2.04929 R11 2.77964 -0.00065 0.00000 0.00124 0.00124 2.78088 R12 2.69493 -0.00018 0.00000 0.00040 0.00040 2.69533 R13 2.80997 -0.00007 0.00000 -0.00001 -0.00001 2.80996 R14 2.53224 0.00004 0.00000 -0.00004 -0.00004 2.53220 R15 2.53494 0.00004 0.00000 -0.00009 -0.00009 2.53485 R16 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04097 R17 2.04020 -0.00001 0.00000 -0.00004 -0.00004 2.04015 R18 2.04379 0.00000 0.00000 0.00006 0.00006 2.04385 R19 2.04206 0.00000 0.00000 0.00002 0.00002 2.04208 A1 2.09009 -0.00006 0.00000 -0.00087 -0.00088 2.08922 A2 2.10321 0.00003 0.00000 -0.00005 -0.00005 2.10316 A3 2.08297 0.00002 0.00000 0.00062 0.00062 2.08359 A4 2.10239 -0.00002 0.00000 -0.00026 -0.00026 2.10214 A5 2.08932 0.00012 0.00000 -0.00125 -0.00126 2.08806 A6 2.02897 -0.00004 0.00000 0.00002 0.00002 2.02899 A7 2.11146 -0.00009 0.00000 -0.00023 -0.00023 2.11123 A8 1.67308 0.00005 0.00000 0.00011 0.00011 1.67319 A9 2.08714 0.00013 0.00000 -0.00050 -0.00051 2.08664 A10 1.66775 0.00008 0.00000 0.00110 0.00110 1.66885 A11 2.04550 -0.00001 0.00000 0.00027 0.00027 2.04576 A12 1.63166 -0.00023 0.00000 0.00036 0.00036 1.63203 A13 2.05962 -0.00003 0.00000 -0.00093 -0.00093 2.05868 A14 2.10103 0.00002 0.00000 0.00076 0.00076 2.10179 A15 2.11138 0.00000 0.00000 -0.00020 -0.00020 2.11118 A16 2.09434 0.00020 0.00000 0.00142 0.00142 2.09576 A17 2.28193 0.00006 0.00000 -0.00078 -0.00078 2.28114 A18 2.01067 -0.00005 0.00000 -0.00068 -0.00069 2.00998 A19 2.10648 0.00001 0.00000 0.00030 0.00030 2.10678 A20 2.16596 0.00004 0.00000 0.00040 0.00040 2.16636 A21 2.01241 -0.00006 0.00000 -0.00098 -0.00099 2.01142 A22 2.11824 0.00003 0.00000 0.00060 0.00060 2.11884 A23 2.15242 0.00003 0.00000 0.00039 0.00039 2.15281 A24 2.15197 0.00000 0.00000 -0.00003 -0.00003 2.15194 A25 2.15882 0.00000 0.00000 0.00001 0.00001 2.15883 A26 1.97236 0.00000 0.00000 0.00002 0.00002 1.97238 A27 2.15415 0.00000 0.00000 -0.00014 -0.00014 2.15401 A28 2.15551 0.00000 0.00000 0.00010 0.00010 2.15561 A29 1.97352 0.00000 0.00000 0.00004 0.00004 1.97356 D1 -3.04288 0.00016 0.00000 0.00240 0.00240 -3.04048 D2 0.48494 -0.00002 0.00000 0.00682 0.00681 0.49175 D3 -0.02813 0.00004 0.00000 -0.00035 -0.00035 -0.02849 D4 -2.78350 -0.00014 0.00000 0.00406 0.00406 -2.77944 D5 0.02194 -0.00002 0.00000 0.00028 0.00028 0.02222 D6 3.00512 -0.00011 0.00000 -0.00239 -0.00239 3.00273 D7 -2.99428 0.00009 0.00000 0.00305 0.00305 -2.99123 D8 -0.01111 0.00000 0.00000 0.00038 0.00038 -0.01072 D9 -0.46775 0.00005 0.00000 -0.00889 -0.00889 -0.47664 D10 2.65827 0.00006 0.00000 -0.00890 -0.00890 2.64937 D11 3.04431 -0.00012 0.00000 -0.00461 -0.00461 3.03970 D12 -0.11286 -0.00012 0.00000 -0.00462 -0.00462 -0.11748 D13 2.92007 -0.00008 0.00000 -0.00341 -0.00341 2.91667 D14 -0.06211 0.00001 0.00000 -0.00082 -0.00082 -0.06293 D15 1.17325 -0.00018 0.00000 -0.00473 -0.00473 1.16852 D16 -1.80894 -0.00009 0.00000 -0.00214 -0.00215 -1.81108 D17 -0.52649 0.00004 0.00000 -0.00513 -0.00513 -0.53162 D18 2.77451 0.00013 0.00000 -0.00254 -0.00254 2.77197 D19 -1.11739 -0.00014 0.00000 -0.00312 -0.00312 -1.12051 D20 3.03659 -0.00007 0.00000 -0.00310 -0.00310 3.03348 D21 0.98102 -0.00004 0.00000 -0.00356 -0.00356 0.97746 D22 0.50889 -0.00001 0.00000 0.00267 0.00267 0.51157 D23 -2.61981 -0.00004 0.00000 0.00175 0.00175 -2.61806 D24 -2.92634 0.00009 0.00000 0.00094 0.00093 -2.92540 D25 0.22815 0.00006 0.00000 0.00001 0.00001 0.22815 D26 -1.21472 0.00005 0.00000 0.00241 0.00241 -1.21231 D27 1.93976 0.00002 0.00000 0.00148 0.00148 1.94125 D28 -1.84774 -0.00008 0.00000 0.00177 0.00177 -1.84597 D29 -0.01661 -0.00003 0.00000 0.00411 0.00411 -0.01250 D30 3.14090 -0.00003 0.00000 0.00413 0.00413 -3.13816 D31 3.11160 0.00000 0.00000 0.00508 0.00507 3.11667 D32 -0.01408 0.00000 0.00000 0.00509 0.00509 -0.00899 D33 3.12165 0.00001 0.00000 0.00070 0.00070 3.12234 D34 -0.02214 0.00001 0.00000 0.00078 0.00078 -0.02136 D35 -0.00586 -0.00003 0.00000 -0.00031 -0.00031 -0.00617 D36 3.13354 -0.00002 0.00000 -0.00023 -0.00023 3.13332 D37 0.01970 0.00000 0.00000 0.00009 0.00009 0.01979 D38 -3.13231 0.00001 0.00000 0.00023 0.00023 -3.13207 D39 -3.13874 0.00000 0.00000 0.00006 0.00006 -3.13868 D40 -0.00756 0.00002 0.00000 0.00021 0.00021 -0.00736 Item Value Threshold Converged? Maximum Force 0.000757 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.015756 0.001800 NO RMS Displacement 0.004079 0.001200 NO Predicted change in Energy= 3.178759D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116163 -1.308907 1.580168 2 6 0 0.240421 0.068067 1.466633 3 6 0 -0.959027 -1.342362 -0.567485 4 6 0 -0.509206 -2.041255 0.550280 5 1 0 0.601989 -1.842959 2.397351 6 1 0 -0.499572 -3.125567 0.563658 7 1 0 -1.257090 -1.868470 -1.476463 8 1 0 0.803552 0.635045 2.208563 9 8 0 0.781509 -0.844449 -1.200895 10 8 0 1.970336 1.419373 -0.569168 11 16 0 1.633285 0.044481 -0.394777 12 6 0 -1.408802 0.067941 -0.419144 13 6 0 -0.751399 0.829380 0.675888 14 6 0 -1.035171 2.109887 0.957125 15 1 0 -0.555292 2.662975 1.751030 16 1 0 -1.757590 2.697186 0.410561 17 6 0 -2.351869 0.573856 -1.225512 18 1 0 -2.723429 1.586432 -1.145460 19 1 0 -2.817916 0.013494 -2.023346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387223 0.000000 3 C 2.401992 2.750567 0.000000 4 C 1.409996 2.418859 1.392906 0.000000 5 H 1.090426 2.156151 3.387864 2.164659 0.000000 6 H 2.170870 3.400331 2.161111 1.084437 2.494183 7 H 3.397341 3.828123 1.091729 2.167227 4.296889 8 H 2.155536 1.090432 3.837091 3.411132 2.493346 9 O 2.897019 2.870743 1.917966 2.482923 3.738533 10 O 3.937146 2.993847 4.025960 4.401959 4.616863 11 S 2.834382 2.324967 2.945037 3.135872 3.524483 12 C 2.866788 2.505212 1.487702 2.489531 3.953159 13 C 2.478439 1.479386 2.511086 2.883571 3.454923 14 C 3.660861 2.460846 3.774687 4.204062 4.514370 15 H 4.031860 2.729027 4.645562 4.855276 4.696858 16 H 4.574681 3.466930 4.232284 4.902122 5.488886 17 C 4.184234 3.771396 2.458638 3.658914 5.262263 18 H 4.886237 4.232359 3.467708 4.575852 5.947322 19 H 4.831446 4.640727 2.722745 4.021900 5.889374 6 7 8 9 10 6 H 0.000000 7 H 2.513209 0.000000 8 H 4.306512 4.908487 0.000000 9 O 3.155680 2.297921 3.716691 0.000000 10 O 5.295302 4.695676 3.113254 2.633872 0.000000 11 S 3.939146 3.630935 2.795461 1.471579 1.426305 12 C 3.462816 2.211476 3.481517 2.498210 3.642451 13 C 3.964546 3.488084 2.191969 2.945136 3.050590 14 C 5.277467 4.668931 2.668737 4.084786 3.440851 15 H 5.909330 5.607426 2.483605 4.775241 3.648104 16 H 5.959069 4.965538 3.747624 4.646180 4.060801 17 C 4.507534 2.688210 4.664042 3.439514 4.452768 18 H 5.483571 3.767765 4.959254 4.265775 4.731960 19 H 4.681987 2.505403 5.604499 3.790560 5.197931 11 12 13 14 15 11 S 0.000000 12 C 3.042274 0.000000 13 C 2.729305 1.486965 0.000000 14 C 3.635134 2.490634 1.341386 0.000000 15 H 4.031237 3.488888 2.134586 1.080035 0.000000 16 H 4.379891 2.779027 2.138111 1.079603 1.800986 17 C 4.105095 1.339983 2.498423 2.976069 4.056095 18 H 4.682103 2.135788 2.789146 2.746831 3.774840 19 H 4.739871 2.135891 3.496002 4.056630 5.136646 16 17 18 19 16 H 0.000000 17 C 2.745620 0.000000 18 H 2.141920 1.081561 0.000000 19 H 3.774970 1.080623 1.803814 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 0.217056 -1.283404 1.585058 2 6 0 0.271116 0.096759 1.456160 3 6 0 -0.905346 -1.391028 -0.535836 4 6 0 -0.395756 -2.055777 0.577095 5 1 0 0.747478 -1.784824 2.395157 6 1 0 -0.332786 -3.138142 0.600021 7 1 0 -1.198582 -1.940250 -1.432630 8 1 0 0.823108 0.698004 2.179243 9 8 0 0.793399 -0.815445 -1.215220 10 8 0 1.884584 1.509883 -0.632602 11 16 0 1.619371 0.122059 -0.437789 12 6 0 -1.419954 -0.002857 -0.389497 13 6 0 -0.775048 0.800794 0.682560 14 6 0 -1.114429 2.068764 0.958947 15 1 0 -0.643666 2.652613 1.736108 16 1 0 -1.877344 2.614602 0.424565 17 6 0 -2.405313 0.448311 -1.177577 18 1 0 -2.823971 1.442359 -1.097789 19 1 0 -2.862000 -0.142170 -1.958931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955679 1.1018284 0.9365273 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 349.5629767148 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\zh3615\Desktop\TS comp EX3extension\xxx\exotstots444.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000333 -0.001342 0.000308 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.953553934363E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0003 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 -0.000024553 -0.000106983 -0.000010018 2 6 0.000068197 0.000087805 -0.000000046 3 6 0.000036762 0.000009608 -0.000022586 4 6 -0.000008227 0.000022744 0.000022438 5 1 -0.000006981 0.000000970 0.000003559 6 1 -0.000004514 0.000000129 0.000000536 7 1 0.000012012 0.000009158 0.000001659 8 1 -0.000019616 0.000008913 0.000043539 9 8 -0.000036804 -0.000014669 -0.000002996 10 8 -0.000016412 0.000023939 0.000010259 11 16 0.000059097 -0.000047285 -0.000055727 12 6 -0.000006881 -0.000023723 0.000006967 13 6 -0.000046918 0.000041867 -0.000001100 14 6 -0.000006668 -0.000012226 -0.000002787 15 1 -0.000000391 -0.000000125 0.000000699 16 1 0.000001591 -0.000000011 -0.000001531 17 6 -0.000000469 -0.000000070 0.000007257 18 1 0.000000841 0.000000401 0.000000466 19 1 -0.000000066 -0.000000442 -0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106983 RMS 0.000028550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135143 RMS 0.000030542 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06723 0.00184 0.00919 0.01066 0.01334 Eigenvalues --- 0.01673 0.01835 0.01933 0.01966 0.02090 Eigenvalues --- 0.02426 0.02903 0.03604 0.04386 0.04435 Eigenvalues --- 0.04811 0.06548 0.07545 0.07855 0.08538 Eigenvalues --- 0.08596 0.10170 0.10452 0.10685 0.10807 Eigenvalues --- 0.10923 0.13755 0.14358 0.14867 0.15703 Eigenvalues --- 0.17845 0.18610 0.25980 0.26131 0.26845 Eigenvalues --- 0.26861 0.26994 0.27655 0.27937 0.28014 Eigenvalues --- 0.28128 0.36847 0.37460 0.39080 0.45592 Eigenvalues --- 0.50198 0.57266 0.59054 0.69563 0.75567 Eigenvalues --- 0.77016 Eigenvectors required to have negative eigenvalues: R8 D9 D2 R11 D17 1 -0.76411 -0.19778 0.19152 0.18993 -0.18248 D4 D10 D22 D18 R2 1 0.17162 -0.16322 0.16068 -0.15244 -0.14915 RFO step: Lambda0=5.466762459D-11 Lambda=-3.84550081D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063403 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62147 0.00010 0.00000 0.00003 0.00003 2.62150 R2 2.66451 0.00000 0.00000 0.00007 0.00007 2.66458 R3 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R4 2.06062 0.00002 0.00000 0.00002 0.00002 2.06064 R5 2.79563 0.00004 0.00000 0.00004 0.00004 2.79568 R6 2.63221 0.00001 0.00000 -0.00009 -0.00009 2.63212 R7 2.06307 -0.00001 0.00000 -0.00003 -0.00003 2.06304 R8 3.62443 0.00001 0.00000 -0.00006 -0.00006 3.62437 R9 2.81135 0.00001 0.00000 -0.00003 -0.00003 2.81132 R10 2.04929 0.00000 0.00000 0.00001 0.00001 2.04930 R11 2.78088 -0.00001 0.00000 -0.00013 -0.00013 2.78075 R12 2.69533 0.00002 0.00000 0.00001 0.00001 2.69534 R13 2.80996 0.00002 0.00000 0.00002 0.00002 2.80997 R14 2.53220 0.00000 0.00000 0.00001 0.00001 2.53221 R15 2.53485 -0.00001 0.00000 -0.00002 -0.00002 2.53483 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.04385 0.00000 0.00000 0.00000 0.00000 2.04386 R19 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 A1 2.08922 0.00001 0.00000 0.00009 0.00009 2.08931 A2 2.10316 0.00000 0.00000 -0.00002 -0.00002 2.10314 A3 2.08359 -0.00001 0.00000 -0.00005 -0.00005 2.08354 A4 2.10214 0.00002 0.00000 0.00003 0.00003 2.10216 A5 2.08806 -0.00005 0.00000 -0.00016 -0.00016 2.08791 A6 2.02899 0.00002 0.00000 0.00002 0.00002 2.02901 A7 2.11123 0.00002 0.00000 0.00013 0.00013 2.11136 A8 1.67319 0.00004 0.00000 0.00020 0.00020 1.67339 A9 2.08664 -0.00004 0.00000 -0.00014 -0.00014 2.08650 A10 1.66885 -0.00007 0.00000 -0.00057 -0.00057 1.66828 A11 2.04576 0.00001 0.00000 0.00002 0.00002 2.04579 A12 1.63203 0.00007 0.00000 0.00032 0.00032 1.63234 A13 2.05868 0.00003 0.00000 0.00007 0.00007 2.05875 A14 2.10179 -0.00001 0.00000 -0.00006 -0.00006 2.10173 A15 2.11118 -0.00002 0.00000 -0.00002 -0.00002 2.11116 A16 2.09576 0.00014 0.00000 0.00011 0.00011 2.09587 A17 2.28114 0.00000 0.00000 -0.00009 -0.00009 2.28105 A18 2.00998 0.00004 0.00000 0.00013 0.00013 2.01011 A19 2.10678 -0.00002 0.00000 -0.00004 -0.00004 2.10673 A20 2.16636 -0.00003 0.00000 -0.00009 -0.00009 2.16627 A21 2.01142 0.00000 0.00000 0.00003 0.00003 2.01145 A22 2.11884 0.00001 0.00000 0.00000 0.00000 2.11884 A23 2.15281 -0.00001 0.00000 -0.00003 -0.00003 2.15278 A24 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A27 2.15401 0.00000 0.00000 -0.00001 -0.00001 2.15400 A28 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A29 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 D1 -3.04048 -0.00003 0.00000 -0.00053 -0.00053 -3.04101 D2 0.49175 0.00000 0.00000 -0.00022 -0.00022 0.49153 D3 -0.02849 -0.00001 0.00000 -0.00030 -0.00030 -0.02879 D4 -2.77944 0.00002 0.00000 0.00001 0.00001 -2.77943 D5 0.02222 0.00001 0.00000 0.00032 0.00032 0.02254 D6 3.00273 0.00003 0.00000 0.00029 0.00029 3.00302 D7 -2.99123 -0.00001 0.00000 0.00009 0.00009 -2.99114 D8 -0.01072 0.00001 0.00000 0.00006 0.00006 -0.01066 D9 -0.47664 0.00000 0.00000 -0.00009 -0.00009 -0.47673 D10 2.64937 -0.00001 0.00000 -0.00040 -0.00040 2.64896 D11 3.03970 0.00003 0.00000 0.00021 0.00021 3.03990 D12 -0.11748 0.00002 0.00000 -0.00010 -0.00010 -0.11759 D13 2.91667 0.00002 0.00000 -0.00016 -0.00016 2.91650 D14 -0.06293 0.00000 0.00000 -0.00013 -0.00013 -0.06307 D15 1.16852 0.00008 0.00000 0.00036 0.00036 1.16888 D16 -1.81108 0.00006 0.00000 0.00039 0.00039 -1.81069 D17 -0.53162 -0.00001 0.00000 -0.00011 -0.00011 -0.53172 D18 2.77197 -0.00003 0.00000 -0.00007 -0.00007 2.77189 D19 -1.12051 0.00003 0.00000 -0.00016 -0.00016 -1.12067 D20 3.03348 0.00001 0.00000 -0.00022 -0.00022 3.03326 D21 0.97746 0.00000 0.00000 -0.00022 -0.00022 0.97723 D22 0.51157 0.00001 0.00000 -0.00020 -0.00020 0.51136 D23 -2.61806 0.00003 0.00000 -0.00010 -0.00010 -2.61816 D24 -2.92540 -0.00002 0.00000 -0.00013 -0.00013 -2.92553 D25 0.22815 0.00000 0.00000 -0.00002 -0.00002 0.22813 D26 -1.21231 -0.00007 0.00000 -0.00061 -0.00061 -1.21292 D27 1.94125 -0.00005 0.00000 -0.00050 -0.00050 1.94075 D28 -1.84597 0.00005 0.00000 0.00210 0.00210 -1.84387 D29 -0.01250 0.00000 0.00000 0.00030 0.00030 -0.01220 D30 -3.13816 0.00001 0.00000 0.00061 0.00061 -3.13755 D31 3.11667 -0.00002 0.00000 0.00018 0.00018 3.11685 D32 -0.00899 0.00000 0.00000 0.00050 0.00050 -0.00850 D33 3.12234 -0.00001 0.00000 -0.00005 -0.00005 3.12229 D34 -0.02136 -0.00001 0.00000 -0.00007 -0.00007 -0.02142 D35 -0.00617 0.00001 0.00000 0.00007 0.00007 -0.00610 D36 3.13332 0.00001 0.00000 0.00005 0.00005 3.13337 D37 0.01979 0.00001 0.00000 0.00020 0.00020 0.01999 D38 -3.13207 0.00000 0.00000 0.00012 0.00012 -3.13195 D39 -3.13868 -0.00001 0.00000 -0.00013 -0.00013 -3.13881 D40 -0.00736 -0.00001 0.00000 -0.00021 -0.00021 -0.00757 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002632 0.001800 NO RMS Displacement 0.000634 0.001200 YES Predicted change in Energy=-1.922480D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116229 -1.308724 1.580303 2 6 0 0.240510 0.068274 1.466915 3 6 0 -0.958905 -1.342298 -0.567421 4 6 0 -0.509271 -2.041064 0.550438 5 1 0 0.601962 -1.842839 2.397496 6 1 0 -0.499820 -3.125380 0.563970 7 1 0 -1.256915 -1.868365 -1.476419 8 1 0 0.803320 0.635243 2.209113 9 8 0 0.781586 -0.845216 -1.201516 10 8 0 1.969547 1.419048 -0.570204 11 16 0 1.633935 0.043751 -0.396170 12 6 0 -1.408501 0.068047 -0.419112 13 6 0 -0.751348 0.829489 0.676081 14 6 0 -1.035627 2.109811 0.957592 15 1 0 -0.556032 2.662882 1.751680 16 1 0 -1.758160 2.696992 0.411056 17 6 0 -2.351395 0.574062 -1.225627 18 1 0 -2.722880 1.586668 -1.145601 19 1 0 -2.817343 0.013767 -2.023566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387237 0.000000 3 C 2.402032 2.750787 0.000000 4 C 1.410033 2.418968 1.392858 0.000000 5 H 1.090421 2.156150 3.387857 2.164660 0.000000 6 H 2.170873 3.400415 2.161061 1.084442 2.494124 7 H 3.397392 3.828324 1.091711 2.167244 4.296893 8 H 2.155575 1.090444 3.837349 3.411264 2.493376 9 O 2.897595 2.871889 1.917935 2.483084 3.739037 10 O 3.937030 2.993996 4.025030 4.401449 4.617081 11 S 2.835325 2.326654 2.945043 3.136216 3.525444 12 C 2.866699 2.505261 1.487685 2.489376 3.953065 13 C 2.478359 1.479408 2.511182 2.883480 3.454859 14 C 3.660727 2.460855 3.774733 4.203878 4.514250 15 H 4.031744 2.729021 4.645643 4.855129 4.696759 16 H 4.574521 3.466941 4.232268 4.901870 5.488733 17 C 4.184172 3.771415 2.458597 3.658785 5.262199 18 H 4.886143 4.232309 3.467672 4.575703 5.947237 19 H 4.831428 4.640785 2.722694 4.021818 5.889347 6 7 8 9 10 6 H 0.000000 7 H 2.513258 0.000000 8 H 4.306618 4.908744 0.000000 9 O 3.155644 2.297366 3.718147 0.000000 10 O 5.294898 4.694503 3.114328 2.633761 0.000000 11 S 3.939311 3.630447 2.797728 1.471511 1.426312 12 C 3.462676 2.211463 3.481585 2.498537 3.641323 13 C 3.964444 3.488161 2.192011 2.946165 3.050258 14 C 5.277239 4.668968 2.668779 4.086098 3.441276 15 H 5.909127 5.607500 2.483626 4.776749 3.649221 16 H 5.958760 4.965510 3.747666 4.647358 4.061011 17 C 4.507422 2.688165 4.664055 3.439549 4.451304 18 H 5.483432 3.767724 4.959174 4.265967 4.730544 19 H 4.681933 2.505339 5.604552 3.790239 5.196286 11 12 13 14 15 11 S 0.000000 12 C 3.042620 0.000000 13 C 2.730693 1.486973 0.000000 14 C 3.637010 2.490612 1.341376 0.000000 15 H 4.033492 3.488869 2.134571 1.080034 0.000000 16 H 4.381508 2.778991 2.138102 1.079601 1.800986 17 C 4.105129 1.339987 2.498376 2.975939 4.055965 18 H 4.682316 2.135788 2.789048 2.746621 3.774614 19 H 4.739536 2.135897 3.495973 4.056503 5.136518 16 17 18 19 16 H 0.000000 17 C 2.745449 0.000000 18 H 2.141655 1.081562 0.000000 19 H 3.774778 1.080623 1.803819 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 0.217858 -1.282328 1.585972 2 6 0 0.269586 0.097929 1.456968 3 6 0 -0.902319 -1.392542 -0.536012 4 6 0 -0.392763 -2.056016 0.577635 5 1 0 0.748335 -1.782687 2.396684 6 1 0 -0.328053 -3.138272 0.601015 7 1 0 -1.193687 -1.942440 -1.432979 8 1 0 0.819513 0.700298 2.180708 9 8 0 0.796002 -0.814900 -1.214619 10 8 0 1.881575 1.512902 -0.631896 11 16 0 1.620123 0.124312 -0.437412 12 6 0 -1.419377 -0.005213 -0.390490 13 6 0 -0.777156 0.799817 0.682156 14 6 0 -1.119557 2.067029 0.958239 15 1 0 -0.650843 2.651860 1.735898 16 1 0 -1.883061 2.611259 0.423061 17 6 0 -2.404646 0.444122 -1.179735 18 1 0 -2.825089 1.437469 -1.100582 19 1 0 -2.859455 -0.147276 -1.961492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2952360 1.1016082 0.9365498 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 349.5519878590 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\zh3615\Desktop\TS comp EX3extension\xxx\exotstots444.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000158 0.000371 -0.000866 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.953543715627E-02 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0003 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 0.000014365 0.000039501 -0.000000561 2 6 -0.000018183 -0.000031131 0.000008689 3 6 -0.000019367 -0.000016146 0.000032158 4 6 -0.000007888 -0.000000859 -0.000029389 5 1 0.000001833 -0.000000631 -0.000001108 6 1 0.000002023 0.000000824 -0.000000650 7 1 -0.000003193 -0.000002163 0.000001329 8 1 0.000004097 -0.000003158 -0.000012702 9 8 0.000039695 0.000024094 -0.000001359 10 8 0.000012051 -0.000007836 -0.000008730 11 16 -0.000049141 0.000002546 0.000022512 12 6 0.000004182 0.000001297 -0.000005442 13 6 0.000016839 -0.000008448 -0.000002608 14 6 0.000004096 0.000003550 -0.000003780 15 1 0.000000039 -0.000000123 -0.000000399 16 1 -0.000000182 -0.000000413 0.000000635 17 6 -0.000001343 -0.000000803 0.000001188 18 1 -0.000000195 -0.000000241 0.000000391 19 1 0.000000271 0.000000139 -0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049141 RMS 0.000014377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071692 RMS 0.000013511 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06591 -0.00234 0.00788 0.01049 0.01314 Eigenvalues --- 0.01658 0.01814 0.01926 0.01945 0.02079 Eigenvalues --- 0.02438 0.02863 0.03970 0.04388 0.04453 Eigenvalues --- 0.04863 0.06619 0.07698 0.08146 0.08538 Eigenvalues --- 0.08597 0.10172 0.10454 0.10685 0.10808 Eigenvalues --- 0.10924 0.13852 0.14399 0.14876 0.15839 Eigenvalues --- 0.17900 0.18757 0.26015 0.26296 0.26850 Eigenvalues --- 0.26896 0.27136 0.27796 0.27938 0.28024 Eigenvalues --- 0.28249 0.36849 0.37457 0.39098 0.45634 Eigenvalues --- 0.50252 0.57297 0.59223 0.70612 0.75577 Eigenvalues --- 0.77054 Eigenvectors required to have negative eigenvalues: R8 D9 D2 R11 D17 1 -0.76536 -0.19448 0.19166 0.19037 -0.18296 D4 D22 D10 D18 R2 1 0.16751 0.16472 -0.15713 -0.14993 -0.14889 RFO step: Lambda0=2.104716491D-09 Lambda=-2.33731260D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15377124 RMS(Int)= 0.01104391 Iteration 2 RMS(Cart)= 0.02009914 RMS(Int)= 0.00113990 Iteration 3 RMS(Cart)= 0.00020841 RMS(Int)= 0.00113399 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00113399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62150 -0.00004 0.00000 -0.00420 -0.00350 2.61800 R2 2.66458 0.00001 0.00000 0.00135 0.00249 2.66707 R3 2.06060 0.00000 0.00000 0.00010 0.00010 2.06069 R4 2.06064 -0.00001 0.00000 0.00060 0.00060 2.06124 R5 2.79568 -0.00001 0.00000 -0.00465 -0.00512 2.79056 R6 2.63212 -0.00003 0.00000 0.00358 0.00400 2.63612 R7 2.06304 0.00000 0.00000 -0.00106 -0.00106 2.06197 R8 3.62437 0.00000 0.00000 -0.04643 -0.04643 3.57794 R9 2.81132 -0.00001 0.00000 0.00647 0.00598 2.81730 R10 2.04930 0.00000 0.00000 -0.00073 -0.00073 2.04856 R11 2.78075 -0.00002 0.00000 -0.00545 -0.00545 2.77531 R12 2.69534 0.00000 0.00000 -0.00910 -0.00910 2.68623 R13 2.80997 0.00000 0.00000 0.00051 -0.00066 2.80931 R14 2.53221 0.00000 0.00000 -0.00109 -0.00109 2.53112 R15 2.53483 0.00000 0.00000 0.00127 0.00127 2.53610 R16 2.04097 0.00000 0.00000 0.00044 0.00044 2.04141 R17 2.04015 0.00000 0.00000 0.00020 0.00020 2.04035 R18 2.04386 0.00000 0.00000 -0.00095 -0.00095 2.04291 R19 2.04208 0.00000 0.00000 -0.00044 -0.00044 2.04164 A1 2.08931 0.00000 0.00000 0.00393 0.00302 2.09232 A2 2.10314 0.00000 0.00000 -0.00223 -0.00180 2.10134 A3 2.08354 0.00000 0.00000 -0.00148 -0.00095 2.08260 A4 2.10216 0.00000 0.00000 0.00207 0.00243 2.10460 A5 2.08791 0.00001 0.00000 0.01718 0.01357 2.10147 A6 2.02901 0.00000 0.00000 0.00570 0.00639 2.03540 A7 2.11136 -0.00001 0.00000 0.00535 0.00601 2.11737 A8 1.67339 -0.00002 0.00000 0.03901 0.03925 1.71264 A9 2.08650 0.00002 0.00000 -0.02286 -0.02547 2.06103 A10 1.66828 0.00003 0.00000 -0.00803 -0.00832 1.65996 A11 2.04579 0.00000 0.00000 0.00398 0.00475 2.05053 A12 1.63234 -0.00003 0.00000 0.01343 0.01392 1.64627 A13 2.05875 -0.00001 0.00000 0.00384 0.00259 2.06134 A14 2.10173 0.00000 0.00000 -0.00076 -0.00015 2.10158 A15 2.11116 0.00000 0.00000 -0.00090 -0.00032 2.11084 A16 2.09587 -0.00007 0.00000 0.03438 0.03438 2.13025 A17 2.28105 0.00000 0.00000 0.03518 0.03518 2.31623 A18 2.01011 -0.00001 0.00000 0.00147 -0.00372 2.00639 A19 2.10673 0.00001 0.00000 -0.00287 -0.00042 2.10631 A20 2.16627 0.00001 0.00000 0.00112 0.00356 2.16983 A21 2.01145 0.00000 0.00000 0.00371 -0.00166 2.00979 A22 2.11884 0.00000 0.00000 0.00059 0.00285 2.12169 A23 2.15278 0.00000 0.00000 -0.00367 -0.00142 2.15136 A24 2.15193 0.00000 0.00000 0.00034 0.00033 2.15226 A25 2.15883 0.00000 0.00000 0.00013 0.00012 2.15895 A26 1.97238 0.00000 0.00000 -0.00039 -0.00040 1.97198 A27 2.15400 0.00000 0.00000 0.00147 0.00146 2.15547 A28 2.15561 0.00000 0.00000 -0.00024 -0.00024 2.15537 A29 1.97357 0.00000 0.00000 -0.00122 -0.00123 1.97234 D1 -3.04101 0.00001 0.00000 0.05556 0.05483 -2.98618 D2 0.49153 0.00000 0.00000 -0.01859 -0.01954 0.47199 D3 -0.02879 0.00000 0.00000 0.05742 0.05717 0.02838 D4 -2.77943 -0.00001 0.00000 -0.01673 -0.01720 -2.79663 D5 0.02254 -0.00001 0.00000 -0.05716 -0.05719 -0.03465 D6 3.00302 -0.00001 0.00000 -0.04207 -0.04179 2.96123 D7 -2.99114 0.00000 0.00000 -0.05894 -0.05943 -3.05057 D8 -0.01066 -0.00001 0.00000 -0.04385 -0.04404 -0.05470 D9 -0.47673 0.00000 0.00000 0.15818 0.15802 -0.31871 D10 2.64896 0.00001 0.00000 0.20144 0.20148 2.85045 D11 3.03990 -0.00001 0.00000 0.08798 0.08744 3.12734 D12 -0.11759 0.00000 0.00000 0.13123 0.13090 0.01332 D13 2.91650 -0.00001 0.00000 0.05295 0.05330 2.96981 D14 -0.06307 0.00000 0.00000 0.03777 0.03780 -0.02526 D15 1.16888 -0.00003 0.00000 0.03684 0.03676 1.20564 D16 -1.81069 -0.00003 0.00000 0.02165 0.02126 -1.78943 D17 -0.53172 0.00001 0.00000 0.00246 0.00330 -0.52843 D18 2.77189 0.00001 0.00000 -0.01273 -0.01220 2.75969 D19 -1.12067 -0.00001 0.00000 0.16949 0.17031 -0.95037 D20 3.03326 -0.00001 0.00000 0.15848 0.15845 -3.09148 D21 0.97723 0.00000 0.00000 0.15351 0.15272 1.12996 D22 0.51136 0.00000 0.00000 0.13692 0.13627 0.64763 D23 -2.61816 -0.00001 0.00000 0.16181 0.16125 -2.45691 D24 -2.92553 0.00001 0.00000 0.08876 0.08868 -2.83686 D25 0.22813 0.00000 0.00000 0.11366 0.11366 0.34179 D26 -1.21292 0.00003 0.00000 0.08730 0.08732 -1.12560 D27 1.94075 0.00002 0.00000 0.11219 0.11230 2.05304 D28 -1.84387 -0.00003 0.00000 -0.18610 -0.18610 -2.02997 D29 -0.01220 0.00000 0.00000 -0.20804 -0.20795 -0.22015 D30 -3.13755 0.00000 0.00000 -0.25228 -0.25229 2.89335 D31 3.11685 0.00001 0.00000 -0.23392 -0.23400 2.88286 D32 -0.00850 0.00000 0.00000 -0.27816 -0.27833 -0.28683 D33 3.12229 0.00000 0.00000 -0.02804 -0.02817 3.09412 D34 -0.02142 0.00000 0.00000 -0.02190 -0.02203 -0.04345 D35 -0.00610 0.00000 0.00000 -0.00083 -0.00069 -0.00680 D36 3.13337 0.00000 0.00000 0.00532 0.00545 3.13882 D37 0.01999 0.00000 0.00000 -0.03443 -0.03451 -0.01451 D38 -3.13195 0.00000 0.00000 -0.02500 -0.02507 3.12617 D39 -3.13881 0.00000 0.00000 0.01247 0.01255 -3.12626 D40 -0.00757 0.00000 0.00000 0.02191 0.02198 0.01442 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.470860 0.001800 NO RMS Displacement 0.164116 0.001200 NO Predicted change in Energy=-6.617818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048087 -1.322543 1.578367 2 6 0 0.145687 0.058230 1.521512 3 6 0 -0.900877 -1.310722 -0.633471 4 6 0 -0.465344 -2.037179 0.474918 5 1 0 0.472843 -1.871561 2.419374 6 1 0 -0.392712 -3.118212 0.439364 7 1 0 -1.157351 -1.806184 -1.571206 8 1 0 0.670573 0.610123 2.302325 9 8 0 0.786660 -0.690160 -1.226728 10 8 0 2.218715 1.367029 -0.374219 11 16 0 1.702222 0.043056 -0.342979 12 6 0 -1.449531 0.056572 -0.405164 13 6 0 -0.765956 0.837056 0.659552 14 6 0 -0.926506 2.159658 0.820899 15 1 0 -0.419643 2.729948 1.585645 16 1 0 -1.572541 2.764539 0.202414 17 6 0 -2.509172 0.492446 -1.098846 18 1 0 -2.969949 1.457512 -0.940663 19 1 0 -2.994311 -0.085460 -1.872088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385385 0.000000 3 C 2.406845 2.759217 0.000000 4 C 1.411352 2.420631 1.394975 0.000000 5 H 1.090473 2.153435 3.394335 2.165302 0.000000 6 H 2.171649 3.398632 2.162458 1.084053 2.494747 7 H 3.406875 3.839121 1.091150 2.172293 4.311210 8 H 2.155645 1.090762 3.844217 3.411441 2.492299 9 O 2.968830 2.919547 1.893365 2.505508 3.845548 10 O 3.969636 3.099063 4.119395 4.417446 4.619599 11 S 2.879686 2.428859 2.948427 3.113627 3.578787 12 C 2.842396 2.501360 1.490851 2.475270 3.923166 13 C 2.484101 1.476698 2.510590 2.895804 3.459509 14 C 3.694498 2.460987 3.762896 4.236250 4.556756 15 H 4.079400 2.731627 4.634984 4.895028 4.760832 16 H 4.606943 3.466473 4.213975 4.935245 5.530998 17 C 4.123255 3.755409 2.460609 3.612889 5.182549 18 H 4.814848 4.210402 3.469660 4.526564 5.850247 19 H 4.763633 4.625663 2.723583 3.964003 5.798962 6 7 8 9 10 6 H 0.000000 7 H 2.519619 0.000000 8 H 4.301358 4.917732 0.000000 9 O 3.172099 2.267895 3.762769 0.000000 10 O 5.253461 4.785381 3.183321 2.647561 0.000000 11 S 3.872263 3.620136 2.895427 1.468629 1.421494 12 C 3.450992 2.216953 3.483068 2.496623 3.895418 13 C 3.978937 3.480831 2.194042 2.881155 3.202782 14 C 5.318497 4.637171 2.673265 3.905019 3.456730 15 H 5.959501 5.575519 2.489148 4.589308 3.558025 16 H 6.004573 4.920327 3.752692 4.420771 4.081564 17 C 4.458961 2.708180 4.657531 3.503914 4.862396 18 H 5.429905 3.786133 4.948580 4.336639 5.220276 19 H 4.616136 2.534924 5.598298 3.883026 5.615067 11 12 13 14 15 11 S 0.000000 12 C 3.152395 0.000000 13 C 2.779821 1.486624 0.000000 14 C 3.569990 2.489931 1.342045 0.000000 15 H 3.929540 3.488686 2.135561 1.080267 0.000000 16 H 4.292784 2.778015 2.138866 1.079707 1.801028 17 C 4.302223 1.339410 2.499904 2.994971 4.071737 18 H 4.918037 2.135664 2.793428 2.787789 3.808594 19 H 4.940861 2.135037 3.496542 4.070449 5.148918 16 17 18 19 16 H 0.000000 17 C 2.780821 0.000000 18 H 2.228832 1.081060 0.000000 19 H 3.800984 1.080388 1.802473 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 0.009730 -1.263981 1.609835 2 6 0 0.196917 0.103532 1.490829 3 6 0 -1.039067 -1.272773 -0.556463 4 6 0 -0.601685 -1.983886 0.561110 5 1 0 0.435720 -1.807860 2.453552 6 1 0 -0.603451 -3.067918 0.567779 7 1 0 -1.371914 -1.785455 -1.460332 8 1 0 0.793695 0.647877 2.223841 9 8 0 0.656574 -0.793477 -1.249216 10 8 0 2.261774 1.191732 -0.547891 11 16 0 1.659705 -0.091294 -0.438329 12 6 0 -1.483486 0.136909 -0.361719 13 6 0 -0.699900 0.909229 0.638064 14 6 0 -0.763657 2.245018 0.750701 15 1 0 -0.184362 2.808320 1.467700 16 1 0 -1.395993 2.868478 0.136523 17 6 0 -2.542902 0.617465 -1.025588 18 1 0 -2.930000 1.617401 -0.887841 19 1 0 -3.101455 0.044745 -1.751707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3474668 1.0500031 0.8949166 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 348.1940189283 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\zh3615\Desktop\TS comp EX3extension\xxx\exotstots444.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997997 0.010120 -0.001140 0.062435 Ang= 7.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.108344155246E-01 A.U. after 17 cycles NFock= 16 Conv=0.78D-08 -V/T= 1.0003 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 0.002843456 0.005613700 0.000791533 2 6 -0.000415184 -0.003790214 0.000586074 3 6 -0.004517894 -0.001793891 0.006474185 4 6 -0.002994243 0.000421735 -0.005413436 5 1 0.000696961 -0.000088422 -0.000435200 6 1 -0.000086395 0.000197799 0.000127210 7 1 0.000764388 0.000366322 -0.000193114 8 1 -0.000958319 -0.000378079 -0.000606115 9 8 0.007256895 0.000567410 0.001113504 10 8 -0.001067698 -0.000562315 0.000392533 11 16 -0.005094623 -0.000019875 -0.001166297 12 6 0.000054335 -0.000210124 -0.001016946 13 6 0.004135190 0.000060626 -0.001220123 14 6 -0.001393943 -0.000451391 0.000511460 15 1 0.000043012 -0.000063336 -0.000118822 16 1 0.000086333 -0.000147882 0.000035434 17 6 0.000486530 0.000265046 0.000066652 18 1 0.000098661 -0.000005708 0.000137157 19 1 0.000062538 0.000018597 -0.000065689 ------------------------------------------------------------------- Cartesian Forces: Max 0.007256895 RMS 0.002166984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011100297 RMS 0.001777673 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06591 0.00149 0.00990 0.01070 0.01340 Eigenvalues --- 0.01661 0.01821 0.01928 0.01952 0.02078 Eigenvalues --- 0.02438 0.02874 0.03970 0.04388 0.04452 Eigenvalues --- 0.04863 0.06628 0.07686 0.08138 0.08539 Eigenvalues --- 0.08597 0.10177 0.10479 0.10685 0.10810 Eigenvalues --- 0.10947 0.13837 0.14393 0.14848 0.15819 Eigenvalues --- 0.17872 0.18751 0.26009 0.26300 0.26850 Eigenvalues --- 0.26897 0.27138 0.27812 0.27938 0.28025 Eigenvalues --- 0.28272 0.36834 0.37461 0.39055 0.45619 Eigenvalues --- 0.50292 0.57271 0.59348 0.70953 0.75576 Eigenvalues --- 0.77087 Eigenvectors required to have negative eigenvalues: R8 D9 D2 R11 D17 1 -0.76120 -0.20401 0.19563 0.19051 -0.18056 D4 D10 D22 R2 D18 1 0.17143 -0.16970 0.15585 -0.14931 -0.14620 RFO step: Lambda0=9.761953119D-05 Lambda=-2.11730120D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08453334 RMS(Int)= 0.00329982 Iteration 2 RMS(Cart)= 0.00631086 RMS(Int)= 0.00025489 Iteration 3 RMS(Cart)= 0.00004545 RMS(Int)= 0.00025392 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61800 -0.00456 0.00000 0.00266 0.00285 2.62085 R2 2.66707 0.00206 0.00000 -0.00329 -0.00307 2.66400 R3 2.06069 -0.00002 0.00000 0.00003 0.00003 2.06073 R4 2.06124 -0.00109 0.00000 -0.00107 -0.00107 2.06017 R5 2.79056 -0.00099 0.00000 0.00406 0.00399 2.79454 R6 2.63612 -0.00459 0.00000 -0.00230 -0.00229 2.63383 R7 2.06197 -0.00018 0.00000 0.00113 0.00113 2.06310 R8 3.57794 0.00086 0.00000 0.02350 0.02350 3.60144 R9 2.81730 -0.00130 0.00000 -0.00475 -0.00485 2.81245 R10 2.04856 -0.00021 0.00000 0.00010 0.00010 2.04867 R11 2.77531 -0.00460 0.00000 0.00641 0.00641 2.78172 R12 2.68623 -0.00092 0.00000 0.00780 0.00780 2.69404 R13 2.80931 0.00002 0.00000 0.00142 0.00119 2.81050 R14 2.53112 -0.00049 0.00000 -0.00013 -0.00013 2.53099 R15 2.53610 -0.00045 0.00000 -0.00091 -0.00091 2.53518 R16 2.04141 -0.00010 0.00000 -0.00022 -0.00022 2.04119 R17 2.04035 -0.00015 0.00000 -0.00021 -0.00021 2.04014 R18 2.04291 -0.00003 0.00000 0.00076 0.00076 2.04367 R19 2.04164 0.00001 0.00000 0.00030 0.00030 2.04194 A1 2.09232 -0.00014 0.00000 -0.00065 -0.00080 2.09153 A2 2.10134 0.00006 0.00000 0.00048 0.00054 2.10188 A3 2.08260 0.00004 0.00000 0.00037 0.00047 2.08306 A4 2.10460 -0.00007 0.00000 -0.00440 -0.00469 2.09991 A5 2.10147 0.00050 0.00000 -0.00317 -0.00411 2.09736 A6 2.03540 -0.00030 0.00000 -0.00737 -0.00751 2.02789 A7 2.11737 -0.00106 0.00000 -0.00432 -0.00429 2.11308 A8 1.71264 -0.00144 0.00000 -0.03452 -0.03452 1.67813 A9 2.06103 0.00172 0.00000 0.01596 0.01537 2.07640 A10 1.65996 0.00248 0.00000 0.00279 0.00264 1.66260 A11 2.05053 -0.00001 0.00000 -0.00200 -0.00188 2.04865 A12 1.64627 -0.00295 0.00000 0.00488 0.00514 1.65141 A13 2.06134 -0.00037 0.00000 -0.00387 -0.00422 2.05712 A14 2.10158 -0.00012 0.00000 0.00100 0.00113 2.10270 A15 2.11084 0.00036 0.00000 0.00104 0.00118 2.11202 A16 2.13025 -0.01110 0.00000 -0.03333 -0.03333 2.09692 A17 2.31623 -0.00031 0.00000 -0.02997 -0.02997 2.28626 A18 2.00639 -0.00135 0.00000 0.00113 0.00008 2.00647 A19 2.10631 0.00120 0.00000 0.00153 0.00206 2.10837 A20 2.16983 0.00016 0.00000 -0.00257 -0.00205 2.16778 A21 2.00979 0.00039 0.00000 0.00292 0.00179 2.01158 A22 2.12169 0.00043 0.00000 0.00006 0.00045 2.12214 A23 2.15136 -0.00082 0.00000 -0.00229 -0.00189 2.14946 A24 2.15226 0.00001 0.00000 -0.00014 -0.00016 2.15210 A25 2.15895 -0.00008 0.00000 -0.00038 -0.00040 2.15855 A26 1.97198 0.00008 0.00000 0.00052 0.00050 1.97248 A27 2.15547 -0.00021 0.00000 -0.00183 -0.00183 2.15364 A28 2.15537 0.00009 0.00000 0.00055 0.00055 2.15592 A29 1.97234 0.00012 0.00000 0.00129 0.00129 1.97363 D1 -2.98618 -0.00034 0.00000 -0.05506 -0.05527 -3.04144 D2 0.47199 -0.00078 0.00000 0.00137 0.00109 0.47308 D3 0.02838 -0.00069 0.00000 -0.05320 -0.05329 -0.02491 D4 -2.79663 -0.00113 0.00000 0.00323 0.00307 -2.79357 D5 -0.03465 -0.00004 0.00000 0.03929 0.03923 0.00458 D6 2.96123 -0.00100 0.00000 0.02529 0.02531 2.98654 D7 -3.05057 0.00030 0.00000 0.03744 0.03727 -3.01330 D8 -0.05470 -0.00066 0.00000 0.02344 0.02335 -0.03135 D9 -0.31871 0.00048 0.00000 -0.07154 -0.07158 -0.39029 D10 2.85045 0.00015 0.00000 -0.09832 -0.09839 2.75205 D11 3.12734 0.00002 0.00000 -0.01775 -0.01792 3.10942 D12 0.01332 -0.00031 0.00000 -0.04454 -0.04474 -0.03142 D13 2.96981 -0.00172 0.00000 -0.04501 -0.04491 2.92489 D14 -0.02526 -0.00071 0.00000 -0.03093 -0.03090 -0.05617 D15 1.20564 -0.00348 0.00000 -0.02485 -0.02498 1.18066 D16 -1.78943 -0.00247 0.00000 -0.01076 -0.01097 -1.80040 D17 -0.52843 0.00035 0.00000 -0.01473 -0.01453 -0.54295 D18 2.75969 0.00135 0.00000 -0.00064 -0.00052 2.75917 D19 -0.95037 -0.00235 0.00000 -0.14329 -0.14301 -1.09337 D20 -3.09148 -0.00153 0.00000 -0.13264 -0.13270 3.05901 D21 1.12996 -0.00143 0.00000 -0.13168 -0.13190 0.99805 D22 0.64763 -0.00090 0.00000 -0.05663 -0.05680 0.59084 D23 -2.45691 -0.00109 0.00000 -0.05917 -0.05934 -2.51625 D24 -2.83686 0.00085 0.00000 -0.02818 -0.02819 -2.86505 D25 0.34179 0.00066 0.00000 -0.03072 -0.03074 0.31105 D26 -1.12560 0.00209 0.00000 -0.02269 -0.02272 -1.14832 D27 2.05304 0.00189 0.00000 -0.02523 -0.02527 2.02778 D28 -2.02997 0.00171 0.00000 0.14949 0.14949 -1.88048 D29 -0.22015 0.00062 0.00000 0.09669 0.09660 -0.12355 D30 2.89335 0.00098 0.00000 0.12403 0.12393 3.01728 D31 2.88286 0.00085 0.00000 0.09944 0.09935 2.98220 D32 -0.28683 0.00121 0.00000 0.12678 0.12667 -0.16016 D33 3.09412 0.00006 0.00000 0.00727 0.00725 3.10137 D34 -0.04345 0.00002 0.00000 0.00217 0.00216 -0.04130 D35 -0.00680 -0.00012 0.00000 0.00439 0.00440 -0.00239 D36 3.13882 -0.00017 0.00000 -0.00071 -0.00069 3.13813 D37 -0.01451 0.00027 0.00000 0.02027 0.02024 0.00573 D38 3.12617 0.00017 0.00000 0.00965 0.00962 3.13579 D39 -3.12626 -0.00011 0.00000 -0.00882 -0.00879 -3.13505 D40 0.01442 -0.00020 0.00000 -0.01944 -0.01941 -0.00499 Item Value Threshold Converged? Maximum Force 0.011100 0.000450 NO RMS Force 0.001778 0.000300 NO Maximum Displacement 0.393160 0.001800 NO RMS Displacement 0.085748 0.001200 NO Predicted change in Energy=-1.192943D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086576 -1.323406 1.573416 2 6 0 0.203305 0.055947 1.488394 3 6 0 -0.926182 -1.328281 -0.603931 4 6 0 -0.492732 -2.045122 0.509999 5 1 0 0.542694 -1.866254 2.401934 6 1 0 -0.460664 -3.128699 0.499036 7 1 0 -1.194472 -1.837009 -1.531901 8 1 0 0.732802 0.612140 2.262222 9 8 0 0.806974 -0.796024 -1.191261 10 8 0 2.010664 1.433553 -0.461524 11 16 0 1.645925 0.060954 -0.337680 12 6 0 -1.422040 0.062576 -0.417838 13 6 0 -0.743224 0.832165 0.658668 14 6 0 -0.960735 2.138026 0.875936 15 1 0 -0.464767 2.700652 1.653231 16 1 0 -1.639423 2.737737 0.288350 17 6 0 -2.434480 0.534370 -1.156899 18 1 0 -2.851477 1.524399 -1.032342 19 1 0 -2.917851 -0.033574 -1.938802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386892 0.000000 3 C 2.401363 2.751300 0.000000 4 C 1.409726 2.419962 1.393765 0.000000 5 H 1.090491 2.155133 3.388545 2.164144 0.000000 6 H 2.170909 3.400243 2.162117 1.084107 2.494297 7 H 3.398215 3.828739 1.091747 2.169126 4.300426 8 H 2.153695 1.090196 3.838267 3.410757 2.489598 9 O 2.905262 2.875903 1.905802 2.478662 3.758496 10 O 3.929875 2.994415 4.033989 4.394545 4.609019 11 S 2.828483 2.327171 2.935404 3.118969 3.526576 12 C 2.856914 2.505097 1.488284 2.483321 3.941025 13 C 2.484315 1.478809 2.509015 2.891994 3.460351 14 C 3.683049 2.462752 3.769149 4.225123 4.541281 15 H 4.062437 2.732756 4.641119 4.881611 4.736260 16 H 4.596015 3.468105 4.223432 4.923390 5.515941 17 C 4.154717 3.766214 2.459717 3.633554 5.224161 18 H 4.850992 4.223998 3.468153 4.547964 5.900100 19 H 4.798534 4.636303 2.724865 3.990508 5.846031 6 7 8 9 10 6 H 0.000000 7 H 2.516276 0.000000 8 H 4.304308 4.909999 0.000000 9 O 3.147282 2.281550 3.730278 0.000000 10 O 5.276767 4.702677 3.118725 2.636739 0.000000 11 S 3.913016 3.618878 2.810177 1.472022 1.425622 12 C 3.456752 2.213898 3.482540 2.510753 3.696612 13 C 3.974137 3.482342 2.190536 2.911417 3.033215 14 C 5.303821 4.653301 2.667993 4.000843 3.333810 15 H 5.942518 5.591771 2.483328 4.683503 3.493635 16 H 5.987398 4.943641 3.747237 4.545500 3.947954 17 C 4.478409 2.702163 4.661342 3.504019 4.588178 18 H 5.450911 3.780779 4.953123 4.335191 4.896376 19 H 4.643342 2.527445 5.602929 3.874851 5.350240 11 12 13 14 15 11 S 0.000000 12 C 3.069013 0.000000 13 C 2.701021 1.487253 0.000000 14 C 3.547079 2.488804 1.341562 0.000000 15 H 3.922595 3.487857 2.134933 1.080149 0.000000 16 H 4.283760 2.775328 2.138109 1.079596 1.801137 17 C 4.188669 1.339342 2.499062 2.979270 4.058248 18 H 4.780257 2.134909 2.789880 2.755534 3.780510 19 H 4.837415 2.135422 3.496478 4.058189 5.137735 16 17 18 19 16 H 0.000000 17 C 2.752396 0.000000 18 H 2.164599 1.081461 0.000000 19 H 3.778194 1.080547 1.803707 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 0.126742 -1.301636 1.574402 2 6 0 0.286293 0.070901 1.455426 3 6 0 -1.012810 -1.308548 -0.539343 4 6 0 -0.539394 -2.020719 0.561234 5 1 0 0.611932 -1.845818 2.385344 6 1 0 -0.545865 -3.104773 0.569840 7 1 0 -1.353206 -1.823616 -1.439757 8 1 0 0.879800 0.621268 2.185751 9 8 0 0.700014 -0.849501 -1.237623 10 8 0 2.021901 1.347849 -0.623898 11 16 0 1.617465 -0.008324 -0.451778 12 6 0 -1.447930 0.102332 -0.352056 13 6 0 -0.680075 0.865899 0.667398 14 6 0 -0.838626 2.182382 0.871171 15 1 0 -0.278138 2.740444 1.606794 16 1 0 -1.529598 2.795654 0.312617 17 6 0 -2.485304 0.597128 -1.039711 18 1 0 -2.859383 1.603576 -0.910538 19 1 0 -3.033683 0.033216 -1.780565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3199207 1.1016724 0.9241024 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 349.6953240274 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\zh3615\Desktop\TS comp EX3extension\xxx\exotstots444.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999709 -0.008758 -0.010048 -0.020089 Ang= -2.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.970790369229E-02 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 1.0003 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 -0.000732947 -0.001001989 0.000199341 2 6 0.000385824 0.000493822 -0.000816161 3 6 0.000287986 0.000035919 -0.000752556 4 6 0.000262417 0.000074770 0.000701778 5 1 0.000136496 -0.000011890 -0.000033794 6 1 -0.000117821 -0.000048565 0.000044694 7 1 -0.000134691 0.000092615 0.000007502 8 1 0.000202680 0.000124541 0.000010486 9 8 -0.000897326 -0.000499838 0.000215583 10 8 0.000104303 0.000374940 -0.000077435 11 16 0.001139413 0.000187500 -0.000071913 12 6 0.000145537 -0.000110324 0.000600118 13 6 -0.000585994 0.000133540 -0.000017906 14 6 -0.000452823 -0.000066074 0.000453271 15 1 0.000033750 0.000027475 0.000005657 16 1 0.000007613 0.000035938 -0.000015586 17 6 0.000240237 0.000158009 -0.000426282 18 1 -0.000013002 0.000002370 -0.000030905 19 1 -0.000011649 -0.000002760 0.000004109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139413 RMS 0.000374999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002830917 RMS 0.000392852 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05859 0.00176 0.01041 0.01153 0.01333 Eigenvalues --- 0.01655 0.01828 0.01926 0.01950 0.02073 Eigenvalues --- 0.02442 0.02889 0.03967 0.04373 0.04453 Eigenvalues --- 0.04823 0.06690 0.07702 0.08143 0.08539 Eigenvalues --- 0.08597 0.10175 0.10465 0.10685 0.10809 Eigenvalues --- 0.10932 0.13847 0.14399 0.14872 0.15852 Eigenvalues --- 0.17924 0.18769 0.26017 0.26313 0.26850 Eigenvalues --- 0.26900 0.27162 0.27851 0.27938 0.28028 Eigenvalues --- 0.28319 0.36850 0.37482 0.39094 0.45639 Eigenvalues --- 0.50329 0.57300 0.59564 0.71275 0.75588 Eigenvalues --- 0.77117 Eigenvectors required to have negative eigenvalues: R8 D9 D2 R11 D17 1 0.76264 0.20908 -0.19214 -0.18915 0.18081 D10 D4 D22 R2 D18 1 0.17324 -0.16535 -0.14850 0.14720 0.14382 RFO step: Lambda0=3.014346448D-06 Lambda=-4.12733964D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09402272 RMS(Int)= 0.00179216 Iteration 2 RMS(Cart)= 0.00319483 RMS(Int)= 0.00040934 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00040934 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62085 0.00081 0.00000 -0.00053 -0.00034 2.62050 R2 2.66400 -0.00048 0.00000 0.00254 0.00298 2.66697 R3 2.06073 0.00004 0.00000 -0.00017 -0.00017 2.06056 R4 2.06017 0.00017 0.00000 0.00089 0.00089 2.06106 R5 2.79454 0.00012 0.00000 0.00127 0.00106 2.79561 R6 2.63383 0.00043 0.00000 -0.00434 -0.00410 2.62973 R7 2.06310 -0.00002 0.00000 -0.00070 -0.00070 2.06241 R8 3.60144 0.00031 0.00000 0.04465 0.04465 3.64610 R9 2.81245 0.00013 0.00000 -0.00132 -0.00149 2.81096 R10 2.04867 0.00004 0.00000 0.00094 0.00094 2.04961 R11 2.78172 0.00095 0.00000 -0.00460 -0.00460 2.77712 R12 2.69404 0.00039 0.00000 0.00072 0.00072 2.69475 R13 2.81050 -0.00026 0.00000 -0.00086 -0.00130 2.80920 R14 2.53099 0.00014 0.00000 0.00176 0.00176 2.53275 R15 2.53518 0.00014 0.00000 -0.00031 -0.00031 2.53487 R16 2.04119 0.00003 0.00000 -0.00017 -0.00017 2.04102 R17 2.04014 0.00002 0.00000 0.00005 0.00005 2.04019 R18 2.04367 0.00000 0.00000 0.00004 0.00004 2.04371 R19 2.04194 0.00000 0.00000 0.00011 0.00011 2.04205 A1 2.09153 -0.00005 0.00000 -0.00221 -0.00265 2.08888 A2 2.10188 0.00003 0.00000 0.00159 0.00179 2.10367 A3 2.08306 0.00002 0.00000 -0.00020 0.00003 2.08309 A4 2.09991 -0.00005 0.00000 0.00268 0.00312 2.10303 A5 2.09736 -0.00001 0.00000 -0.01033 -0.01140 2.08596 A6 2.02789 -0.00003 0.00000 0.00158 0.00205 2.02993 A7 2.11308 0.00014 0.00000 0.00056 0.00085 2.11393 A8 1.67813 0.00012 0.00000 -0.00367 -0.00352 1.67461 A9 2.07640 -0.00016 0.00000 0.01037 0.00944 2.08584 A10 1.66260 -0.00043 0.00000 0.00267 0.00258 1.66517 A11 2.04865 -0.00007 0.00000 -0.00324 -0.00295 2.04570 A12 1.65141 0.00061 0.00000 -0.02356 -0.02350 1.62791 A13 2.05712 -0.00002 0.00000 0.00272 0.00236 2.05948 A14 2.10270 0.00006 0.00000 -0.00208 -0.00190 2.10081 A15 2.11202 -0.00003 0.00000 -0.00062 -0.00044 2.11158 A16 2.09692 0.00283 0.00000 0.00796 0.00796 2.10488 A17 2.28626 -0.00009 0.00000 -0.00261 -0.00261 2.28365 A18 2.00647 0.00030 0.00000 0.00755 0.00563 2.01210 A19 2.10837 -0.00027 0.00000 -0.00412 -0.00327 2.10511 A20 2.16778 -0.00003 0.00000 -0.00273 -0.00188 2.16590 A21 2.01158 -0.00025 0.00000 0.00081 -0.00113 2.01045 A22 2.12214 0.00002 0.00000 -0.00488 -0.00399 2.11815 A23 2.14946 0.00023 0.00000 0.00409 0.00498 2.15444 A24 2.15210 -0.00001 0.00000 -0.00019 -0.00019 2.15191 A25 2.15855 0.00003 0.00000 0.00046 0.00046 2.15901 A26 1.97248 -0.00002 0.00000 -0.00025 -0.00025 1.97223 A27 2.15364 0.00004 0.00000 0.00084 0.00084 2.15448 A28 2.15592 -0.00002 0.00000 -0.00049 -0.00049 2.15543 A29 1.97363 -0.00002 0.00000 -0.00035 -0.00035 1.97327 D1 -3.04144 -0.00004 0.00000 0.00525 0.00513 -3.03631 D2 0.47308 0.00023 0.00000 0.02367 0.02341 0.49649 D3 -0.02491 -0.00004 0.00000 -0.00234 -0.00237 -0.02728 D4 -2.79357 0.00024 0.00000 0.01609 0.01590 -2.77767 D5 0.00458 0.00022 0.00000 0.01765 0.01757 0.02216 D6 2.98654 0.00024 0.00000 0.01770 0.01775 3.00429 D7 -3.01330 0.00021 0.00000 0.02502 0.02486 -2.98844 D8 -0.03135 0.00023 0.00000 0.02508 0.02504 -0.00631 D9 -0.39029 -0.00047 0.00000 -0.09718 -0.09702 -0.48731 D10 2.75205 -0.00046 0.00000 -0.11537 -0.11517 2.63689 D11 3.10942 -0.00021 0.00000 -0.07985 -0.07987 3.02955 D12 -0.03142 -0.00019 0.00000 -0.09804 -0.09802 -0.12944 D13 2.92489 0.00009 0.00000 -0.01329 -0.01317 2.91172 D14 -0.05617 0.00006 0.00000 -0.01320 -0.01321 -0.06938 D15 1.18066 0.00050 0.00000 -0.01426 -0.01419 1.16647 D16 -1.80040 0.00047 0.00000 -0.01418 -0.01423 -1.81463 D17 -0.54295 -0.00025 0.00000 0.01316 0.01338 -0.52957 D18 2.75917 -0.00028 0.00000 0.01324 0.01334 2.77251 D19 -1.09337 -0.00001 0.00000 -0.01777 -0.01744 -1.11082 D20 3.05901 -0.00010 0.00000 -0.01819 -0.01816 3.04084 D21 0.99805 -0.00006 0.00000 -0.01180 -0.01216 0.98590 D22 0.59084 0.00005 0.00000 -0.08714 -0.08723 0.50360 D23 -2.51625 0.00007 0.00000 -0.10850 -0.10859 -2.62483 D24 -2.86505 -0.00023 0.00000 -0.06108 -0.06111 -2.92616 D25 0.31105 -0.00021 0.00000 -0.08244 -0.08246 0.22859 D26 -1.14832 -0.00041 0.00000 -0.07117 -0.07109 -1.21941 D27 2.02778 -0.00039 0.00000 -0.09253 -0.09244 1.93534 D28 -1.88048 -0.00005 0.00000 0.02690 0.02690 -1.85358 D29 -0.12355 0.00032 0.00000 0.12270 0.12274 -0.00081 D30 3.01728 0.00030 0.00000 0.14120 0.14131 -3.12460 D31 2.98220 0.00029 0.00000 0.14487 0.14491 3.12711 D32 -0.16016 0.00028 0.00000 0.16337 0.16348 0.00332 D33 3.10137 0.00000 0.00000 0.02023 0.02015 3.12152 D34 -0.04130 0.00000 0.00000 0.01899 0.01891 -0.02238 D35 -0.00239 0.00002 0.00000 -0.00340 -0.00332 -0.00571 D36 3.13813 0.00002 0.00000 -0.00463 -0.00455 3.13357 D37 0.00573 0.00001 0.00000 0.01550 0.01551 0.02124 D38 3.13579 -0.00003 0.00000 0.01716 0.01718 -3.13022 D39 -3.13505 0.00003 0.00000 -0.00416 -0.00417 -3.13922 D40 -0.00499 -0.00001 0.00000 -0.00249 -0.00250 -0.00749 Item Value Threshold Converged? Maximum Force 0.002831 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.260570 0.001800 NO RMS Displacement 0.093987 0.001200 NO Predicted change in Energy=-2.409249D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115444 -1.305096 1.581371 2 6 0 0.241265 0.070946 1.464582 3 6 0 -0.964683 -1.343331 -0.564366 4 6 0 -0.513655 -2.039158 0.553189 5 1 0 0.604276 -1.838798 2.396960 6 1 0 -0.506300 -3.123604 0.570293 7 1 0 -1.261461 -1.868456 -1.473911 8 1 0 0.809845 0.639275 2.201654 9 8 0 0.784115 -0.841396 -1.206605 10 8 0 2.001461 1.409321 -0.584837 11 16 0 1.649785 0.038577 -0.409136 12 6 0 -1.409832 0.068432 -0.418063 13 6 0 -0.756047 0.829932 0.678548 14 6 0 -1.047537 2.106969 0.967600 15 1 0 -0.569510 2.658696 1.763601 16 1 0 -1.775193 2.692656 0.426238 17 6 0 -2.349023 0.575445 -1.228736 18 1 0 -2.719161 1.588684 -1.151583 19 1 0 -2.812897 0.015053 -2.027792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386710 0.000000 3 C 2.402566 2.751567 0.000000 4 C 1.411302 2.419315 1.391593 0.000000 5 H 1.090403 2.155975 3.387708 2.165503 0.000000 6 H 2.171593 3.400553 2.160309 1.084605 2.494157 7 H 3.398233 3.828081 1.091378 2.167368 4.297149 8 H 2.155812 1.090668 3.838039 3.412198 2.494243 9 O 2.904298 2.874420 1.929431 2.493134 3.743371 10 O 3.951908 3.014905 4.046668 4.417343 4.625312 11 S 2.849874 2.344311 2.961285 3.150163 3.534374 12 C 2.865447 2.504093 1.487494 2.487650 3.952026 13 C 2.476475 1.479371 2.512257 2.882039 3.453336 14 C 3.656697 2.460364 3.776024 4.200850 4.510059 15 H 4.026664 2.728226 4.646699 4.851603 4.691095 16 H 4.570653 3.466645 4.234078 4.898741 5.484496 17 C 4.184105 3.770686 2.457537 3.657866 5.262719 18 H 4.886510 4.232253 3.466948 4.575121 5.948530 19 H 4.831567 4.639796 2.720794 4.020916 5.890014 6 7 8 9 10 6 H 0.000000 7 H 2.514842 0.000000 8 H 4.307300 4.908035 0.000000 9 O 3.167176 2.304492 3.716084 0.000000 10 O 5.307597 4.709664 3.126891 2.633297 0.000000 11 S 3.950616 3.639488 2.807590 1.469590 1.426003 12 C 3.461548 2.210965 3.480768 2.502596 3.669157 13 C 3.962895 3.488527 2.192765 2.952836 3.087990 14 C 5.273489 4.670198 2.669622 4.095727 3.491871 15 H 5.904488 5.608511 2.484466 4.785924 3.699459 16 H 5.954807 4.967720 3.748453 4.658944 4.114892 17 C 4.507227 2.686179 4.663700 3.438675 4.476233 18 H 5.483362 3.765714 4.959784 4.263948 4.757903 19 H 4.682051 2.502269 5.603761 3.787658 5.215760 11 12 13 14 15 11 S 0.000000 12 C 3.059776 0.000000 13 C 2.756325 1.486565 0.000000 14 C 3.667315 2.491376 1.341396 0.000000 15 H 4.063383 3.489308 2.134599 1.080060 0.000000 16 H 4.412761 2.780807 2.138238 1.079623 1.800934 17 C 4.117091 1.340273 2.498013 2.977133 4.057176 18 H 4.694863 2.136248 2.789068 2.748433 3.776800 19 H 4.747224 2.136041 3.495561 4.057707 5.137733 16 17 18 19 16 H 0.000000 17 C 2.747872 0.000000 18 H 2.144610 1.081483 0.000000 19 H 3.777388 1.080607 1.803564 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 0.184876 -1.278589 1.593012 2 6 0 0.245026 0.100547 1.461372 3 6 0 -0.909014 -1.389765 -0.543193 4 6 0 -0.417083 -2.052005 0.577509 5 1 0 0.704593 -1.780265 2.409831 6 1 0 -0.358679 -3.134677 0.605437 7 1 0 -1.187911 -1.937672 -1.444925 8 1 0 0.792039 0.702551 2.187956 9 8 0 0.809209 -0.813126 -1.204934 10 8 0 1.924350 1.498535 -0.615922 11 16 0 1.638814 0.114718 -0.423555 12 6 0 -1.418806 0.001027 -0.407381 13 6 0 -0.792943 0.803719 0.676065 14 6 0 -1.141809 2.068631 0.954691 15 1 0 -0.684005 2.650422 1.741117 16 1 0 -1.900376 2.613894 0.413536 17 6 0 -2.387081 0.454986 -1.215278 18 1 0 -2.803775 1.450509 -1.145232 19 1 0 -2.830365 -0.134829 -2.004790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2952118 1.0889018 0.9303986 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 349.0971944585 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\zh3615\Desktop\TS comp EX3extension\xxx\exotstots444.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999044 -0.001255 0.018512 -0.039591 Ang= -5.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.955250726128E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0003 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 0.001054505 0.001933340 -0.000042210 2 6 -0.000886003 -0.001045743 0.001434857 3 6 -0.001226622 -0.000432865 0.001759342 4 6 -0.000558351 -0.000019081 -0.001561358 5 1 0.000018658 -0.000016940 -0.000074949 6 1 0.000174509 0.000066571 -0.000047185 7 1 0.000059358 -0.000074357 0.000026103 8 1 -0.000068252 -0.000109598 -0.000254033 9 8 0.002144865 0.000747863 -0.000082425 10 8 -0.000240866 -0.000573502 0.000238906 11 16 -0.001818172 -0.000234233 -0.000457506 12 6 -0.000089023 0.000020574 -0.000566662 13 6 0.001248298 -0.000179375 -0.000351284 14 6 0.000091453 -0.000022855 -0.000158595 15 1 -0.000016584 -0.000025269 -0.000023818 16 1 -0.000023504 -0.000055071 0.000035337 17 6 0.000107199 0.000027781 0.000091210 18 1 0.000020628 -0.000005409 0.000031264 19 1 0.000007904 -0.000001831 0.000003004 ------------------------------------------------------------------- Cartesian Forces: Max 0.002144865 RMS 0.000697699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003825651 RMS 0.000565043 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06522 0.00215 0.00990 0.01104 0.01346 Eigenvalues --- 0.01657 0.01832 0.01934 0.01950 0.02132 Eigenvalues --- 0.02441 0.02884 0.03963 0.04345 0.04453 Eigenvalues --- 0.04764 0.06725 0.07732 0.08178 0.08539 Eigenvalues --- 0.08598 0.10172 0.10455 0.10685 0.10808 Eigenvalues --- 0.10924 0.13857 0.14402 0.14875 0.15856 Eigenvalues --- 0.17949 0.18780 0.26017 0.26319 0.26850 Eigenvalues --- 0.26900 0.27168 0.27872 0.27939 0.28030 Eigenvalues --- 0.28346 0.36849 0.37492 0.39105 0.45640 Eigenvalues --- 0.50361 0.57293 0.59758 0.71635 0.75596 Eigenvalues --- 0.77148 Eigenvectors required to have negative eigenvalues: R8 D9 R11 D2 D17 1 -0.76893 -0.19529 0.19336 0.18674 -0.18038 D4 D22 D10 R2 D18 1 0.16258 0.15715 -0.15578 -0.14904 -0.14444 RFO step: Lambda0=2.995412050D-05 Lambda=-6.17340787D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01094606 RMS(Int)= 0.00003331 Iteration 2 RMS(Cart)= 0.00006658 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62050 -0.00150 0.00000 0.00097 0.00097 2.62148 R2 2.66697 0.00097 0.00000 -0.00237 -0.00237 2.66461 R3 2.06056 -0.00004 0.00000 0.00004 0.00004 2.06061 R4 2.06106 -0.00026 0.00000 -0.00045 -0.00045 2.06061 R5 2.79561 -0.00028 0.00000 0.00016 0.00015 2.79576 R6 2.62973 -0.00102 0.00000 0.00235 0.00235 2.63208 R7 2.06241 0.00000 0.00000 0.00064 0.00064 2.06305 R8 3.64610 0.00016 0.00000 -0.02261 -0.02261 3.62349 R9 2.81096 -0.00022 0.00000 0.00048 0.00048 2.81143 R10 2.04961 -0.00007 0.00000 -0.00034 -0.00034 2.04927 R11 2.77712 -0.00182 0.00000 0.00345 0.00345 2.78057 R12 2.69475 -0.00064 0.00000 0.00057 0.00057 2.69532 R13 2.80920 0.00032 0.00000 0.00084 0.00083 2.81003 R14 2.53275 -0.00016 0.00000 -0.00057 -0.00057 2.53218 R15 2.53487 -0.00014 0.00000 -0.00006 -0.00006 2.53481 R16 2.04102 -0.00004 0.00000 -0.00003 -0.00003 2.04098 R17 2.04019 -0.00003 0.00000 -0.00005 -0.00005 2.04014 R18 2.04371 -0.00001 0.00000 0.00014 0.00014 2.04385 R19 2.04205 0.00000 0.00000 0.00004 0.00004 2.04209 A1 2.08888 0.00010 0.00000 0.00033 0.00033 2.08921 A2 2.10367 -0.00004 0.00000 -0.00048 -0.00048 2.10318 A3 2.08309 -0.00006 0.00000 0.00048 0.00048 2.08356 A4 2.10303 0.00010 0.00000 -0.00050 -0.00050 2.10253 A5 2.08596 0.00004 0.00000 0.00146 0.00146 2.08742 A6 2.02993 0.00003 0.00000 -0.00078 -0.00078 2.02916 A7 2.11393 -0.00018 0.00000 -0.00257 -0.00257 2.11136 A8 1.67461 -0.00017 0.00000 -0.00016 -0.00016 1.67445 A9 2.08584 0.00026 0.00000 0.00041 0.00040 2.08624 A10 1.66517 0.00057 0.00000 0.00272 0.00272 1.66789 A11 2.04570 0.00008 0.00000 0.00021 0.00020 2.04590 A12 1.62791 -0.00094 0.00000 0.00425 0.00426 1.63216 A13 2.05948 0.00004 0.00000 -0.00085 -0.00085 2.05863 A14 2.10081 -0.00009 0.00000 0.00093 0.00093 2.10174 A15 2.11158 0.00004 0.00000 -0.00038 -0.00038 2.11121 A16 2.10488 -0.00383 0.00000 -0.01018 -0.01018 2.09470 A17 2.28365 0.00022 0.00000 -0.00227 -0.00227 2.28138 A18 2.01210 -0.00037 0.00000 -0.00214 -0.00215 2.00995 A19 2.10511 0.00032 0.00000 0.00168 0.00168 2.10679 A20 2.16590 0.00004 0.00000 0.00047 0.00047 2.16638 A21 2.01045 0.00035 0.00000 0.00094 0.00092 2.01137 A22 2.11815 -0.00006 0.00000 0.00067 0.00067 2.11883 A23 2.15444 -0.00029 0.00000 -0.00160 -0.00160 2.15284 A24 2.15191 0.00001 0.00000 -0.00001 -0.00001 2.15190 A25 2.15901 -0.00003 0.00000 -0.00017 -0.00017 2.15884 A26 1.97223 0.00002 0.00000 0.00018 0.00018 1.97241 A27 2.15448 -0.00004 0.00000 -0.00045 -0.00045 2.15402 A28 2.15543 0.00002 0.00000 0.00017 0.00017 2.15560 A29 1.97327 0.00003 0.00000 0.00029 0.00029 1.97356 D1 -3.03631 0.00007 0.00000 -0.00347 -0.00346 -3.03977 D2 0.49649 -0.00046 0.00000 -0.00383 -0.00383 0.49266 D3 -0.02728 0.00004 0.00000 -0.00059 -0.00059 -0.02787 D4 -2.77767 -0.00048 0.00000 -0.00095 -0.00096 -2.77862 D5 0.02216 -0.00016 0.00000 0.00121 0.00121 0.02336 D6 3.00429 -0.00024 0.00000 -0.00085 -0.00086 3.00343 D7 -2.98844 -0.00013 0.00000 -0.00156 -0.00156 -2.99001 D8 -0.00631 -0.00021 0.00000 -0.00362 -0.00363 -0.00994 D9 -0.48731 0.00055 0.00000 0.00820 0.00820 -0.47911 D10 2.63689 0.00042 0.00000 0.00808 0.00808 2.64497 D11 3.02955 0.00004 0.00000 0.00781 0.00781 3.03736 D12 -0.12944 -0.00009 0.00000 0.00769 0.00769 -0.12175 D13 2.91172 -0.00017 0.00000 0.00383 0.00383 2.91555 D14 -0.06938 -0.00008 0.00000 0.00578 0.00578 -0.06360 D15 1.16647 -0.00070 0.00000 0.00125 0.00125 1.16772 D16 -1.81463 -0.00060 0.00000 0.00320 0.00320 -1.81143 D17 -0.52957 0.00045 0.00000 -0.00367 -0.00368 -0.53325 D18 2.77251 0.00054 0.00000 -0.00173 -0.00173 2.77079 D19 -1.11082 -0.00019 0.00000 -0.00895 -0.00895 -1.11976 D20 3.04084 -0.00007 0.00000 -0.00679 -0.00679 3.03406 D21 0.98590 -0.00009 0.00000 -0.00790 -0.00790 0.97799 D22 0.50360 -0.00036 0.00000 0.00793 0.00793 0.51153 D23 -2.62483 -0.00042 0.00000 0.00742 0.00742 -2.61741 D24 -2.92616 0.00019 0.00000 0.00024 0.00023 -2.92593 D25 0.22859 0.00013 0.00000 -0.00027 -0.00028 0.22831 D26 -1.21941 0.00035 0.00000 0.00558 0.00558 -1.21383 D27 1.93534 0.00029 0.00000 0.00507 0.00507 1.94041 D28 -1.85358 0.00034 0.00000 0.00892 0.00892 -1.84466 D29 -0.00081 -0.00015 0.00000 -0.00972 -0.00972 -0.01053 D30 -3.12460 -0.00002 0.00000 -0.00963 -0.00962 -3.13422 D31 3.12711 -0.00008 0.00000 -0.00918 -0.00918 3.11793 D32 0.00332 0.00005 0.00000 -0.00909 -0.00909 -0.00576 D33 3.12152 0.00003 0.00000 0.00049 0.00049 3.12201 D34 -0.02238 0.00003 0.00000 0.00060 0.00060 -0.02178 D35 -0.00571 -0.00004 0.00000 -0.00005 -0.00005 -0.00576 D36 3.13357 -0.00004 0.00000 0.00006 0.00006 3.13364 D37 0.02124 0.00006 0.00000 -0.00001 -0.00001 0.02123 D38 -3.13022 0.00011 0.00000 -0.00065 -0.00065 -3.13087 D39 -3.13922 -0.00007 0.00000 -0.00011 -0.00011 -3.13933 D40 -0.00749 -0.00002 0.00000 -0.00076 -0.00076 -0.00825 Item Value Threshold Converged? Maximum Force 0.003826 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.060563 0.001800 NO RMS Displacement 0.010958 0.001200 NO Predicted change in Energy=-1.592622D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116842 -1.308185 1.579831 2 6 0 0.242340 0.068600 1.465334 3 6 0 -0.958896 -1.342112 -0.567483 4 6 0 -0.510118 -2.040587 0.550877 5 1 0 0.602889 -1.842231 2.396889 6 1 0 -0.502063 -3.124888 0.565299 7 1 0 -1.257175 -1.868471 -1.476231 8 1 0 0.807101 0.635781 2.205866 9 8 0 0.780873 -0.845757 -1.202712 10 8 0 1.969412 1.417873 -0.569793 11 16 0 1.632982 0.042666 -0.396690 12 6 0 -1.407919 0.068526 -0.419605 13 6 0 -0.750558 0.829745 0.675659 14 6 0 -1.036784 2.109128 0.959402 15 1 0 -0.557321 2.661809 1.753851 16 1 0 -1.760792 2.695922 0.414409 17 6 0 -2.350833 0.574641 -1.226006 18 1 0 -2.722059 1.587347 -1.146090 19 1 0 -2.817030 0.014341 -2.023800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387226 0.000000 3 C 2.401941 2.750531 0.000000 4 C 1.410049 2.418903 1.392838 0.000000 5 H 1.090427 2.156169 3.387742 2.164692 0.000000 6 H 2.170883 3.400377 2.161060 1.084428 2.494164 7 H 3.397258 3.828001 1.091717 2.167230 4.296695 8 H 2.155778 1.090430 3.836961 3.411304 2.493739 9 O 2.897814 2.871330 1.917468 2.483818 3.739220 10 O 3.935008 2.990829 4.023992 4.400558 4.614853 11 S 2.833745 2.324153 2.943571 3.135395 3.523920 12 C 2.866701 2.505264 1.487747 2.489225 3.953098 13 C 2.478035 1.479451 2.511130 2.883086 3.454549 14 C 3.659756 2.460870 3.774719 4.202904 4.513107 15 H 4.030586 2.728999 4.645561 4.854060 4.695312 16 H 4.573466 3.466959 4.232360 4.900747 5.487445 17 C 4.184158 3.771463 2.458676 3.658547 5.262235 18 H 4.886115 4.232469 3.467746 4.575400 5.947267 19 H 4.831443 4.640770 2.722772 4.021633 5.889414 6 7 8 9 10 6 H 0.000000 7 H 2.513289 0.000000 8 H 4.306739 4.908192 0.000000 9 O 3.156933 2.296605 3.716725 0.000000 10 O 5.294648 4.693884 3.109166 2.633863 0.000000 11 S 3.939193 3.629168 2.794129 1.471413 1.426304 12 C 3.462442 2.211592 3.481550 2.497995 3.640008 13 C 3.963970 3.488218 2.192135 2.946331 3.048817 14 C 5.276000 4.669280 2.669145 4.087782 3.442889 15 H 5.907755 5.607732 2.484100 4.778603 3.651176 16 H 5.957265 4.966069 3.748009 4.649585 4.064049 17 C 4.507022 2.688401 4.664121 3.438846 4.450413 18 H 5.482919 3.767965 4.959441 4.265411 4.729772 19 H 4.681588 2.505586 5.604515 3.789309 5.195582 11 12 13 14 15 11 S 0.000000 12 C 3.041097 0.000000 13 C 2.729595 1.487004 0.000000 14 C 3.638254 2.490674 1.341363 0.000000 15 H 4.035116 3.488917 2.134548 1.080042 0.000000 16 H 4.383532 2.779084 2.138093 1.079598 1.801003 17 C 4.103845 1.339971 2.498458 2.976136 4.056168 18 H 4.681241 2.135781 2.789184 2.746908 3.774946 19 H 4.738237 2.135877 3.496037 4.056711 5.136733 16 17 18 19 16 H 0.000000 17 C 2.745714 0.000000 18 H 2.141992 1.081558 0.000000 19 H 3.775101 1.080626 1.803814 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 0.221262 -1.279115 1.587286 2 6 0 0.271249 0.100925 1.455429 3 6 0 -0.899266 -1.394737 -0.534121 4 6 0 -0.389148 -2.055484 0.580863 5 1 0 0.753117 -1.777248 2.398474 6 1 0 -0.323505 -3.137619 0.606511 7 1 0 -1.189713 -1.946674 -1.430142 8 1 0 0.821794 0.705660 2.176700 9 8 0 0.797109 -0.815098 -1.214572 10 8 0 1.878369 1.515152 -0.633156 11 16 0 1.619034 0.126287 -0.437854 12 6 0 -1.418731 -0.008016 -0.390769 13 6 0 -0.778000 0.799505 0.680937 14 6 0 -1.124945 2.065314 0.957730 15 1 0 -0.657577 2.651717 1.735026 16 1 0 -1.891028 2.606801 0.423464 17 6 0 -2.404984 0.438335 -1.180452 18 1 0 -2.827292 1.430994 -1.102648 19 1 0 -2.858781 -0.155020 -1.961317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954843 1.1018663 0.9369816 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 349.5766641221 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\zh3615\Desktop\TS comp EX3extension\xxx\exotstots444.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000225 -0.006931 -0.003612 Ang= 0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.953606678803E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0003 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 -0.000075642 -0.000236813 -0.000041438 2 6 0.000099457 0.000115009 -0.000111210 3 6 -0.000003112 0.000115093 -0.000169708 4 6 0.000162103 -0.000011991 0.000177120 5 1 -0.000014351 -0.000001628 0.000006741 6 1 0.000002058 -0.000005999 0.000000824 7 1 -0.000025850 -0.000002440 0.000001739 8 1 -0.000047896 0.000000054 0.000062460 9 8 -0.000242751 -0.000167793 -0.000012730 10 8 0.000026912 0.000059848 -0.000042186 11 16 0.000221055 0.000119699 0.000092243 12 6 -0.000021146 -0.000009108 0.000021534 13 6 -0.000138845 0.000013368 0.000064071 14 6 0.000041396 0.000004527 -0.000037328 15 1 -0.000004343 -0.000002121 0.000001235 16 1 0.000005618 0.000002274 -0.000006235 17 6 0.000012299 0.000004446 -0.000005732 18 1 0.000004670 0.000004680 -0.000002137 19 1 -0.000001633 -0.000001108 0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242751 RMS 0.000083676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000434138 RMS 0.000066664 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06790 0.00097 0.01053 0.01214 0.01270 Eigenvalues --- 0.01652 0.01814 0.01931 0.01954 0.02083 Eigenvalues --- 0.02455 0.02876 0.03982 0.04335 0.04454 Eigenvalues --- 0.04740 0.06772 0.07754 0.08253 0.08539 Eigenvalues --- 0.08599 0.10174 0.10456 0.10685 0.10808 Eigenvalues --- 0.10925 0.13869 0.14403 0.14877 0.15881 Eigenvalues --- 0.17954 0.18818 0.26017 0.26323 0.26850 Eigenvalues --- 0.26901 0.27171 0.27911 0.27943 0.28033 Eigenvalues --- 0.28388 0.36849 0.37506 0.39110 0.45642 Eigenvalues --- 0.50441 0.57300 0.60141 0.72133 0.75605 Eigenvalues --- 0.77188 Eigenvectors required to have negative eigenvalues: R8 R11 D17 D9 D2 1 -0.77664 0.19562 -0.17734 -0.17626 0.17460 D22 D4 R2 R6 D18 1 0.16144 0.15463 -0.14993 0.14230 -0.14093 RFO step: Lambda0=2.303840353D-07 Lambda=-2.71310711D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00773973 RMS(Int)= 0.00001336 Iteration 2 RMS(Cart)= 0.00002370 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62148 0.00015 0.00000 -0.00011 -0.00011 2.62136 R2 2.66461 -0.00014 0.00000 0.00006 0.00006 2.66467 R3 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R4 2.06061 0.00002 0.00000 0.00001 0.00001 2.06062 R5 2.79576 0.00005 0.00000 -0.00020 -0.00020 2.79556 R6 2.63208 0.00016 0.00000 0.00000 0.00000 2.63208 R7 2.06305 0.00001 0.00000 -0.00005 -0.00005 2.06300 R8 3.62349 0.00000 0.00000 0.00100 0.00100 3.62449 R9 2.81143 0.00000 0.00000 -0.00013 -0.00013 2.81130 R10 2.04927 0.00001 0.00000 0.00001 0.00001 2.04928 R11 2.78057 0.00028 0.00000 0.00012 0.00012 2.78069 R12 2.69532 0.00007 0.00000 -0.00010 -0.00010 2.69523 R13 2.81003 -0.00002 0.00000 -0.00007 -0.00008 2.80996 R14 2.53218 0.00000 0.00000 -0.00002 -0.00002 2.53216 R15 2.53481 -0.00001 0.00000 0.00006 0.00006 2.53487 R16 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04098 R17 2.04014 0.00000 0.00000 0.00001 0.00001 2.04015 R18 2.04385 0.00000 0.00000 -0.00001 -0.00001 2.04384 R19 2.04209 0.00000 0.00000 -0.00002 -0.00002 2.04207 A1 2.08921 -0.00003 0.00000 0.00031 0.00030 2.08951 A2 2.10318 0.00002 0.00000 -0.00011 -0.00011 2.10307 A3 2.08356 0.00001 0.00000 -0.00012 -0.00012 2.08345 A4 2.10253 -0.00002 0.00000 -0.00061 -0.00061 2.10193 A5 2.08742 0.00002 0.00000 0.00142 0.00141 2.08883 A6 2.02916 -0.00001 0.00000 -0.00025 -0.00025 2.02891 A7 2.11136 -0.00001 0.00000 0.00031 0.00031 2.11167 A8 1.67445 0.00001 0.00000 -0.00152 -0.00151 1.67294 A9 2.08624 0.00001 0.00000 -0.00033 -0.00034 2.08590 A10 1.66789 -0.00005 0.00000 0.00000 0.00000 1.66789 A11 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 A12 1.63216 0.00006 0.00000 0.00167 0.00167 1.63383 A13 2.05863 0.00002 0.00000 0.00006 0.00005 2.05869 A14 2.10174 -0.00001 0.00000 0.00000 0.00000 2.10174 A15 2.11121 -0.00001 0.00000 0.00003 0.00004 2.11124 A16 2.09470 0.00043 0.00000 0.00279 0.00279 2.09749 A17 2.28138 -0.00006 0.00000 -0.00002 -0.00002 2.28136 A18 2.00995 0.00000 0.00000 0.00020 0.00019 2.01014 A19 2.10679 0.00001 0.00000 -0.00010 -0.00009 2.10670 A20 2.16638 -0.00001 0.00000 -0.00012 -0.00012 2.16626 A21 2.01137 -0.00001 0.00000 0.00014 0.00013 2.01150 A22 2.11883 0.00001 0.00000 0.00020 0.00020 2.11903 A23 2.15284 0.00000 0.00000 -0.00030 -0.00029 2.15255 A24 2.15190 0.00000 0.00000 0.00006 0.00006 2.15196 A25 2.15884 0.00000 0.00000 -0.00003 -0.00003 2.15881 A26 1.97241 0.00000 0.00000 -0.00003 -0.00003 1.97237 A27 2.15402 0.00000 0.00000 -0.00004 -0.00004 2.15399 A28 2.15560 0.00000 0.00000 0.00003 0.00003 2.15563 A29 1.97356 0.00000 0.00000 0.00000 0.00000 1.97357 D1 -3.03977 -0.00003 0.00000 -0.00138 -0.00138 -3.04115 D2 0.49266 0.00001 0.00000 -0.00295 -0.00295 0.48971 D3 -0.02787 -0.00002 0.00000 -0.00072 -0.00072 -0.02859 D4 -2.77862 0.00002 0.00000 -0.00229 -0.00229 -2.78092 D5 0.02336 -0.00001 0.00000 -0.00208 -0.00208 0.02129 D6 3.00343 0.00002 0.00000 -0.00148 -0.00148 3.00196 D7 -2.99001 -0.00003 0.00000 -0.00272 -0.00273 -2.99273 D8 -0.00994 0.00000 0.00000 -0.00212 -0.00213 -0.01206 D9 -0.47911 0.00000 0.00000 0.00914 0.00914 -0.46997 D10 2.64497 0.00001 0.00000 0.01172 0.01172 2.65668 D11 3.03736 0.00003 0.00000 0.00773 0.00773 3.04509 D12 -0.12175 0.00005 0.00000 0.01031 0.01031 -0.11144 D13 2.91555 0.00003 0.00000 0.00126 0.00126 2.91680 D14 -0.06360 0.00000 0.00000 0.00066 0.00066 -0.06295 D15 1.16772 0.00008 0.00000 0.00215 0.00215 1.16987 D16 -1.81143 0.00005 0.00000 0.00155 0.00155 -1.80988 D17 -0.53325 0.00000 0.00000 0.00116 0.00116 -0.53209 D18 2.77079 -0.00003 0.00000 0.00056 0.00056 2.77134 D19 -1.11976 -0.00005 0.00000 -0.00068 -0.00068 -1.12044 D20 3.03406 -0.00003 0.00000 -0.00072 -0.00072 3.03333 D21 0.97799 -0.00004 0.00000 -0.00096 -0.00096 0.97703 D22 0.51153 0.00000 0.00000 0.00519 0.00519 0.51672 D23 -2.61741 0.00000 0.00000 0.00665 0.00665 -2.61076 D24 -2.92593 -0.00003 0.00000 0.00515 0.00515 -2.92078 D25 0.22831 -0.00003 0.00000 0.00661 0.00661 0.23492 D26 -1.21383 -0.00005 0.00000 0.00602 0.00602 -1.20781 D27 1.94041 -0.00005 0.00000 0.00748 0.00748 1.94789 D28 -1.84466 -0.00006 0.00000 -0.00180 -0.00180 -1.84646 D29 -0.01053 0.00000 0.00000 -0.00981 -0.00981 -0.02034 D30 -3.13422 -0.00002 0.00000 -0.01244 -0.01244 3.13652 D31 3.11793 -0.00001 0.00000 -0.01132 -0.01132 3.10661 D32 -0.00576 -0.00002 0.00000 -0.01396 -0.01396 -0.01972 D33 3.12201 0.00000 0.00000 -0.00139 -0.00139 3.12062 D34 -0.02178 0.00000 0.00000 -0.00132 -0.00132 -0.02311 D35 -0.00576 0.00001 0.00000 0.00021 0.00021 -0.00555 D36 3.13364 0.00000 0.00000 0.00027 0.00027 3.13391 D37 0.02123 -0.00001 0.00000 -0.00219 -0.00219 0.01904 D38 -3.13087 -0.00002 0.00000 -0.00226 -0.00226 -3.13314 D39 -3.13933 0.00001 0.00000 0.00060 0.00060 -3.13873 D40 -0.00825 0.00000 0.00000 0.00053 0.00053 -0.00772 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.021944 0.001800 NO RMS Displacement 0.007740 0.001200 NO Predicted change in Energy=-1.241447D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113999 -1.310240 1.579796 2 6 0 0.237517 0.066963 1.468966 3 6 0 -0.957053 -1.341368 -0.569975 4 6 0 -0.508304 -2.041644 0.547268 5 1 0 0.597826 -1.845211 2.397557 6 1 0 -0.497117 -3.125957 0.558733 7 1 0 -1.252777 -1.865791 -1.480646 8 1 0 0.797944 0.632943 2.213704 9 8 0 0.784259 -0.841941 -1.200152 10 8 0 1.974676 1.420504 -0.566530 11 16 0 1.636371 0.045827 -0.393296 12 6 0 -1.409644 0.067690 -0.418654 13 6 0 -0.750880 0.829566 0.675256 14 6 0 -1.030360 2.111922 0.952363 15 1 0 -0.549684 2.665545 1.745417 16 1 0 -1.749560 2.700371 0.402797 17 6 0 -2.358004 0.571522 -1.220070 18 1 0 -2.732849 1.582608 -1.136687 19 1 0 -2.825467 0.010837 -2.016839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387166 0.000000 3 C 2.402007 2.750941 0.000000 4 C 1.410080 2.419091 1.392837 0.000000 5 H 1.090420 2.156042 3.387883 2.164643 0.000000 6 H 2.170913 3.400434 2.161084 1.084432 2.494090 7 H 3.397502 3.828411 1.091693 2.167395 4.297164 8 H 2.155361 1.090434 3.837550 3.411262 2.493010 9 O 2.897700 2.872147 1.917998 2.482636 3.739629 10 O 3.940279 2.998840 4.027777 4.403658 4.620220 11 S 2.837186 2.329219 2.946417 3.137169 3.527530 12 C 2.866004 2.505244 1.487677 2.488917 3.952236 13 C 2.478906 1.479347 2.511187 2.884279 3.455396 14 C 3.662571 2.460945 3.774666 4.205800 4.516468 15 H 4.034200 2.729238 4.645680 4.857458 4.699892 16 H 4.576372 3.466991 4.232021 4.903905 5.491048 17 C 4.182233 3.771236 2.458543 3.656981 5.259730 18 H 4.883892 4.231983 3.467600 4.573785 5.944260 19 H 4.829233 4.640675 2.722654 4.019523 5.886489 6 7 8 9 10 6 H 0.000000 7 H 2.513585 0.000000 8 H 4.306442 4.908905 0.000000 9 O 3.154732 2.297055 3.718855 0.000000 10 O 5.295875 4.695934 3.120041 2.633862 0.000000 11 S 3.939333 3.630949 2.800735 1.471477 1.426253 12 C 3.462279 2.211512 3.481704 2.500275 3.647684 13 C 3.965367 3.487802 2.191880 2.944102 3.052850 14 C 5.279648 4.668105 2.668531 4.080621 3.437345 15 H 5.912063 5.606677 2.483318 4.770560 3.642475 16 H 5.961462 4.964271 3.747455 4.640868 4.055563 17 C 4.505374 2.688851 4.664181 3.445589 4.463183 18 H 5.481199 3.768339 4.959182 4.272296 4.744697 19 H 4.679131 2.506510 5.604786 3.797937 5.208832 11 12 13 14 15 11 S 0.000000 12 C 3.046199 0.000000 13 C 2.730387 1.486964 0.000000 14 C 3.631942 2.490467 1.341393 0.000000 15 H 4.026891 3.488780 2.134607 1.080038 0.000000 16 H 4.375488 2.778728 2.138108 1.079603 1.800984 17 C 4.112777 1.339963 2.498338 2.975724 4.055745 18 H 4.690885 2.135748 2.788981 2.746411 3.774320 19 H 4.748169 2.135880 3.495941 4.056246 5.136267 16 17 18 19 16 H 0.000000 17 C 2.745159 0.000000 18 H 2.141556 1.081553 0.000000 19 H 3.774362 1.080616 1.803804 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 0.206008 -1.286386 1.584603 2 6 0 0.268153 0.093612 1.458216 3 6 0 -0.913200 -1.384703 -0.538448 4 6 0 -0.408807 -2.053947 0.574069 5 1 0 0.731333 -1.792046 2.395379 6 1 0 -0.351216 -3.136643 0.595203 7 1 0 -1.207754 -1.930417 -1.436907 8 1 0 0.821411 0.690357 2.184058 9 8 0 0.789917 -0.818461 -1.214818 10 8 0 1.897599 1.498676 -0.630741 11 16 0 1.622286 0.112746 -0.436835 12 6 0 -1.421648 0.005403 -0.389226 13 6 0 -0.770264 0.805576 0.681514 14 6 0 -1.097445 2.077708 0.953485 15 1 0 -0.622178 2.659225 1.729656 16 1 0 -1.853809 2.629562 0.415979 17 6 0 -2.409245 0.460458 -1.172219 18 1 0 -2.824706 1.455568 -1.089132 19 1 0 -2.871103 -0.127593 -1.952357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2965598 1.1005971 0.9348855 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 349.5097928971 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\zh3615\Desktop\TS comp EX3extension\xxx\exotstots444.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000855 -0.000139 0.004987 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.953650238876E-02 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 1.0003 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 0.000067498 0.000245351 0.000052636 2 6 -0.000059888 -0.000073614 0.000053281 3 6 -0.000081535 -0.000113692 0.000178638 4 6 -0.000094912 0.000008300 -0.000189411 5 1 0.000018600 0.000000227 -0.000010109 6 1 0.000006083 0.000002562 -0.000001817 7 1 -0.000000318 -0.000001761 0.000007124 8 1 0.000027806 -0.000006140 -0.000045054 9 8 0.000262239 0.000181379 -0.000010256 10 8 -0.000043201 -0.000074371 0.000055850 11 16 -0.000219227 -0.000119659 -0.000076336 12 6 0.000021139 -0.000009863 0.000014217 13 6 0.000083885 -0.000063367 -0.000011760 14 6 -0.000001697 0.000016434 0.000022155 15 1 -0.000001542 0.000000132 0.000000404 16 1 -0.000006315 0.000000250 0.000006154 17 6 0.000026812 0.000008984 -0.000046306 18 1 -0.000005207 -0.000002284 0.000000045 19 1 -0.000000219 0.000001134 0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262239 RMS 0.000081159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000548555 RMS 0.000079192 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06543 0.00078 0.01017 0.01090 0.01356 Eigenvalues --- 0.01619 0.01804 0.01924 0.01953 0.02078 Eigenvalues --- 0.02453 0.02871 0.04007 0.04263 0.04454 Eigenvalues --- 0.04665 0.06774 0.07755 0.08277 0.08539 Eigenvalues --- 0.08599 0.10177 0.10457 0.10685 0.10809 Eigenvalues --- 0.10925 0.13877 0.14402 0.14878 0.15901 Eigenvalues --- 0.17961 0.18893 0.26019 0.26333 0.26850 Eigenvalues --- 0.26902 0.27184 0.27932 0.27971 0.28036 Eigenvalues --- 0.28475 0.36850 0.37504 0.39112 0.45646 Eigenvalues --- 0.50477 0.57304 0.60386 0.72423 0.75613 Eigenvalues --- 0.77207 Eigenvectors required to have negative eigenvalues: R8 D9 R11 D2 D17 1 0.77066 0.19163 -0.19122 -0.18433 0.18020 D4 D22 R2 D10 D18 1 -0.16003 -0.15832 0.14784 0.14764 0.14242 RFO step: Lambda0=1.831499205D-07 Lambda=-2.55823348D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00844983 RMS(Int)= 0.00001457 Iteration 2 RMS(Cart)= 0.00002595 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62136 -0.00014 0.00000 0.00017 0.00017 2.62153 R2 2.66467 0.00015 0.00000 -0.00021 -0.00020 2.66446 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06062 -0.00002 0.00000 0.00000 0.00000 2.06062 R5 2.79556 -0.00007 0.00000 0.00011 0.00011 2.79567 R6 2.63208 -0.00014 0.00000 0.00013 0.00014 2.63222 R7 2.06300 -0.00001 0.00000 0.00007 0.00007 2.06307 R8 3.62449 0.00001 0.00000 -0.00106 -0.00106 3.62343 R9 2.81130 -0.00001 0.00000 0.00003 0.00002 2.81133 R10 2.04928 0.00000 0.00000 0.00002 0.00002 2.04930 R11 2.78069 -0.00028 0.00000 0.00024 0.00024 2.78093 R12 2.69523 -0.00009 0.00000 0.00014 0.00014 2.69536 R13 2.80996 0.00002 0.00000 0.00001 0.00001 2.80997 R14 2.53216 0.00002 0.00000 0.00006 0.00006 2.53222 R15 2.53487 0.00002 0.00000 -0.00004 -0.00004 2.53483 R16 2.04098 0.00000 0.00000 -0.00002 -0.00002 2.04096 R17 2.04015 0.00000 0.00000 -0.00001 -0.00001 2.04015 R18 2.04384 0.00000 0.00000 0.00003 0.00003 2.04387 R19 2.04207 0.00000 0.00000 0.00002 0.00002 2.04209 A1 2.08951 0.00003 0.00000 -0.00025 -0.00025 2.08926 A2 2.10307 -0.00002 0.00000 0.00009 0.00009 2.10316 A3 2.08345 -0.00001 0.00000 0.00013 0.00014 2.08359 A4 2.10193 0.00001 0.00000 0.00031 0.00031 2.10224 A5 2.08883 -0.00001 0.00000 -0.00093 -0.00094 2.08789 A6 2.02891 0.00001 0.00000 0.00013 0.00014 2.02904 A7 2.11167 0.00002 0.00000 -0.00059 -0.00059 2.11108 A8 1.67294 -0.00005 0.00000 0.00028 0.00028 1.67322 A9 2.08590 0.00001 0.00000 0.00097 0.00096 2.08686 A10 1.66789 0.00009 0.00000 0.00130 0.00130 1.66918 A11 2.04590 -0.00002 0.00000 -0.00027 -0.00027 2.04563 A12 1.63383 -0.00009 0.00000 -0.00196 -0.00196 1.63187 A13 2.05869 -0.00003 0.00000 0.00009 0.00008 2.05877 A14 2.10174 0.00001 0.00000 0.00000 0.00000 2.10174 A15 2.11124 0.00002 0.00000 -0.00014 -0.00014 2.11110 A16 2.09749 -0.00055 0.00000 -0.00140 -0.00140 2.09609 A17 2.28136 0.00007 0.00000 -0.00046 -0.00046 2.28090 A18 2.01014 0.00000 0.00000 -0.00005 -0.00006 2.01008 A19 2.10670 -0.00002 0.00000 0.00009 0.00010 2.10679 A20 2.16626 0.00002 0.00000 -0.00001 0.00000 2.16626 A21 2.01150 0.00001 0.00000 -0.00003 -0.00005 2.01146 A22 2.11903 -0.00003 0.00000 -0.00023 -0.00023 2.11880 A23 2.15255 0.00002 0.00000 0.00025 0.00025 2.15280 A24 2.15196 0.00000 0.00000 -0.00003 -0.00003 2.15194 A25 2.15881 0.00000 0.00000 0.00002 0.00002 2.15883 A26 1.97237 0.00000 0.00000 0.00001 0.00001 1.97238 A27 2.15399 0.00000 0.00000 0.00001 0.00001 2.15400 A28 2.15563 0.00000 0.00000 -0.00002 -0.00002 2.15561 A29 1.97357 0.00000 0.00000 0.00001 0.00001 1.97358 D1 -3.04115 0.00003 0.00000 0.00023 0.00023 -3.04092 D2 0.48971 -0.00001 0.00000 0.00165 0.00165 0.49136 D3 -0.02859 0.00001 0.00000 0.00001 0.00001 -0.02858 D4 -2.78092 -0.00003 0.00000 0.00143 0.00143 -2.77948 D5 0.02129 0.00000 0.00000 0.00192 0.00191 0.02320 D6 3.00196 -0.00003 0.00000 0.00152 0.00152 3.00347 D7 -2.99273 0.00002 0.00000 0.00213 0.00213 -2.99060 D8 -0.01206 -0.00001 0.00000 0.00174 0.00174 -0.01033 D9 -0.46997 0.00000 0.00000 -0.00822 -0.00822 -0.47818 D10 2.65668 0.00001 0.00000 -0.00957 -0.00957 2.64712 D11 3.04509 -0.00003 0.00000 -0.00690 -0.00690 3.03819 D12 -0.11144 -0.00002 0.00000 -0.00825 -0.00825 -0.11970 D13 2.91680 -0.00003 0.00000 0.00039 0.00039 2.91720 D14 -0.06295 0.00000 0.00000 0.00078 0.00078 -0.06217 D15 1.16987 -0.00010 0.00000 -0.00120 -0.00120 1.16867 D16 -1.80988 -0.00007 0.00000 -0.00081 -0.00081 -1.81070 D17 -0.53209 0.00003 0.00000 0.00075 0.00075 -0.53134 D18 2.77134 0.00005 0.00000 0.00113 0.00114 2.77248 D19 -1.12044 0.00007 0.00000 -0.00140 -0.00140 -1.12184 D20 3.03333 0.00005 0.00000 -0.00109 -0.00109 3.03224 D21 0.97703 0.00006 0.00000 -0.00069 -0.00069 0.97634 D22 0.51672 -0.00003 0.00000 -0.00735 -0.00735 0.50938 D23 -2.61076 -0.00005 0.00000 -0.01033 -0.01033 -2.62109 D24 -2.92078 0.00003 0.00000 -0.00707 -0.00707 -2.92784 D25 0.23492 0.00001 0.00000 -0.01005 -0.01005 0.22487 D26 -1.20781 0.00008 0.00000 -0.00667 -0.00667 -1.21448 D27 1.94789 0.00006 0.00000 -0.00966 -0.00966 1.93824 D28 -1.84646 0.00009 0.00000 0.00230 0.00230 -1.84416 D29 -0.02034 0.00003 0.00000 0.01052 0.01052 -0.00981 D30 3.13652 0.00002 0.00000 0.01191 0.01191 -3.13476 D31 3.10661 0.00005 0.00000 0.01362 0.01362 3.12023 D32 -0.01972 0.00004 0.00000 0.01501 0.01501 -0.00472 D33 3.12062 0.00001 0.00000 0.00248 0.00248 3.12310 D34 -0.02311 0.00001 0.00000 0.00251 0.00251 -0.02059 D35 -0.00555 -0.00002 0.00000 -0.00078 -0.00078 -0.00633 D36 3.13391 -0.00001 0.00000 -0.00075 -0.00075 3.13316 D37 0.01904 -0.00001 0.00000 0.00132 0.00132 0.02036 D38 -3.13314 0.00000 0.00000 0.00159 0.00159 -3.13155 D39 -3.13873 0.00000 0.00000 -0.00015 -0.00015 -3.13888 D40 -0.00772 0.00001 0.00000 0.00013 0.00013 -0.00760 Item Value Threshold Converged? Maximum Force 0.000549 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.025195 0.001800 NO RMS Displacement 0.008450 0.001200 NO Predicted change in Energy=-1.187564D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117358 -1.308769 1.580174 2 6 0 0.241370 0.068255 1.466585 3 6 0 -0.959866 -1.342454 -0.566504 4 6 0 -0.509415 -2.041103 0.551162 5 1 0 0.604111 -1.842822 2.396798 6 1 0 -0.500242 -3.125420 0.564875 7 1 0 -1.259524 -1.868977 -1.474721 8 1 0 0.805153 0.635348 2.207938 9 8 0 0.779879 -0.846220 -1.201797 10 8 0 1.968520 1.418838 -0.574587 11 16 0 1.632809 0.043860 -0.398123 12 6 0 -1.408391 0.068299 -0.418787 13 6 0 -0.751479 0.829309 0.676846 14 6 0 -1.037084 2.108977 0.959968 15 1 0 -0.557697 2.661700 1.754416 16 1 0 -1.760622 2.695931 0.414519 17 6 0 -2.349406 0.575382 -1.226833 18 1 0 -2.719516 1.588569 -1.147723 19 1 0 -2.815064 0.015445 -2.025198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387255 0.000000 3 C 2.402035 2.750731 0.000000 4 C 1.409972 2.418898 1.392908 0.000000 5 H 1.090421 2.156176 3.387853 2.164631 0.000000 6 H 2.170826 3.400387 2.161074 1.084443 2.494112 7 H 3.397354 3.828424 1.091732 2.167139 4.296798 8 H 2.155630 1.090435 3.837255 3.411214 2.493474 9 O 2.896937 2.871675 1.917435 2.482516 3.738180 10 O 3.938227 2.995581 4.024952 4.402120 4.618351 11 S 2.835464 2.326765 2.944857 3.136453 3.525532 12 C 2.867066 2.505262 1.487689 2.489685 3.953488 13 C 2.478357 1.479406 2.511154 2.883340 3.454873 14 C 3.660379 2.460824 3.774713 4.203417 4.513837 15 H 4.031213 2.728976 4.645606 4.854534 4.696081 16 H 4.574186 3.466915 4.232277 4.901395 5.488321 17 C 4.185002 3.771446 2.458649 3.659621 5.263239 18 H 4.887109 4.232353 3.467720 4.576600 5.948493 19 H 4.832323 4.640812 2.722763 4.022815 5.890498 6 7 8 9 10 6 H 0.000000 7 H 2.512988 0.000000 8 H 4.306634 4.908819 0.000000 9 O 3.155090 2.297756 3.717792 0.000000 10 O 5.295606 4.694702 3.116044 2.633770 0.000000 11 S 3.939748 3.630922 2.797575 1.471606 1.426325 12 C 3.462971 2.211378 3.481523 2.497593 3.640296 13 C 3.964283 3.488279 2.192024 2.946481 3.051561 14 C 5.276667 4.669187 2.668866 4.087514 3.444534 15 H 5.908390 5.607754 2.483776 4.778473 3.653866 16 H 5.958128 4.965753 3.747740 4.649026 4.063963 17 C 4.508388 2.687784 4.663957 3.437150 4.447621 18 H 5.484511 3.767376 4.959071 4.263436 4.725990 19 H 4.683152 2.504751 5.604435 3.787357 5.191961 11 12 13 14 15 11 S 0.000000 12 C 3.041368 0.000000 13 C 2.730809 1.486970 0.000000 14 C 3.638331 2.490623 1.341373 0.000000 15 H 4.035446 3.488870 2.134565 1.080028 0.000000 16 H 4.382834 2.779013 2.138098 1.079600 1.800978 17 C 4.102111 1.339994 2.498368 2.975938 4.055957 18 H 4.678756 2.135794 2.789031 2.746591 3.774583 19 H 4.736218 2.135903 3.495969 4.056514 5.136521 16 17 18 19 16 H 0.000000 17 C 2.745438 0.000000 18 H 2.141571 1.081567 0.000000 19 H 3.774794 1.080626 1.803832 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 0.219485 -1.283323 1.585414 2 6 0 0.268628 0.097154 1.457576 3 6 0 -0.899677 -1.393776 -0.537095 4 6 0 -0.389628 -2.057216 0.576408 5 1 0 0.750769 -1.783376 2.395785 6 1 0 -0.323273 -3.139390 0.599051 7 1 0 -1.190444 -1.943891 -1.434150 8 1 0 0.817435 0.700001 2.181755 9 8 0 0.797792 -0.813338 -1.214036 10 8 0 1.878931 1.516656 -0.631789 11 16 0 1.619652 0.127753 -0.436529 12 6 0 -1.418394 -0.007060 -0.391596 13 6 0 -0.779286 0.797680 0.683119 14 6 0 -1.125599 2.063308 0.961567 15 1 0 -0.659174 2.647898 1.740773 16 1 0 -1.890325 2.606393 0.426974 17 6 0 -2.401616 0.442390 -1.183337 18 1 0 -2.822631 1.435547 -1.104774 19 1 0 -2.854038 -0.148724 -1.966695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2945484 1.1017339 0.9369831 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 349.5528496638 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\zh3615\Desktop\TS comp EX3extension\xxx\exotstots444.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000144 0.000616 -0.004902 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.953571719225E-02 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 1.0003 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 0.000011165 0.000053862 0.000011954 2 6 0.000047337 0.000005697 -0.000041898 3 6 -0.000029254 -0.000025059 0.000028325 4 6 -0.000012552 -0.000006675 -0.000028966 5 1 -0.000002452 0.000002728 0.000001833 6 1 -0.000007575 0.000000443 0.000001638 7 1 0.000024126 0.000006206 -0.000009834 8 1 -0.000010932 -0.000007855 0.000001160 9 8 0.000058254 0.000036417 -0.000018100 10 8 -0.000025341 -0.000025247 0.000026473 11 16 -0.000053028 -0.000035068 0.000009158 12 6 0.000010012 0.000005959 -0.000012697 13 6 -0.000005513 -0.000011846 0.000025051 14 6 0.000014108 0.000008060 -0.000014433 15 1 -0.000002089 -0.000000629 0.000001620 16 1 0.000000674 -0.000000228 0.000000229 17 6 -0.000016988 -0.000005982 0.000018187 18 1 -0.000000965 -0.000001375 0.000000878 19 1 0.000001012 0.000000590 -0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058254 RMS 0.000020897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269467 RMS 0.000035858 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06718 0.00213 0.00863 0.01093 0.01292 Eigenvalues --- 0.01674 0.01815 0.01940 0.01951 0.02166 Eigenvalues --- 0.02446 0.02862 0.04103 0.04332 0.04460 Eigenvalues --- 0.04704 0.06799 0.07758 0.08348 0.08539 Eigenvalues --- 0.08601 0.10185 0.10456 0.10685 0.10810 Eigenvalues --- 0.10925 0.13895 0.14405 0.14878 0.15931 Eigenvalues --- 0.17962 0.19062 0.26019 0.26344 0.26850 Eigenvalues --- 0.26904 0.27197 0.27935 0.28008 0.28050 Eigenvalues --- 0.28669 0.36863 0.37511 0.39130 0.45653 Eigenvalues --- 0.50561 0.57299 0.60980 0.73279 0.75641 Eigenvalues --- 0.77313 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D2 D17 1 -0.77866 0.19771 -0.18602 0.17637 -0.17376 D4 R2 D22 D10 R6 1 0.15649 -0.15126 0.15000 -0.14403 0.14369 RFO step: Lambda0=1.260107949D-08 Lambda=-7.63485789D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00310573 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62153 -0.00002 0.00000 0.00001 0.00001 2.62154 R2 2.66446 0.00004 0.00000 0.00007 0.00007 2.66453 R3 2.06060 0.00000 0.00000 0.00001 0.00001 2.06061 R4 2.06062 -0.00001 0.00000 0.00001 0.00001 2.06064 R5 2.79567 -0.00002 0.00000 0.00000 0.00000 2.79567 R6 2.63222 -0.00002 0.00000 -0.00006 -0.00006 2.63215 R7 2.06307 0.00000 0.00000 -0.00004 -0.00004 2.06304 R8 3.62343 -0.00003 0.00000 0.00083 0.00083 3.62426 R9 2.81133 0.00001 0.00000 -0.00001 -0.00001 2.81132 R10 2.04930 0.00000 0.00000 -0.00001 -0.00001 2.04929 R11 2.78093 -0.00006 0.00000 -0.00011 -0.00011 2.78082 R12 2.69536 -0.00003 0.00000 0.00000 0.00000 2.69536 R13 2.80997 0.00000 0.00000 -0.00001 -0.00001 2.80995 R14 2.53222 0.00000 0.00000 -0.00001 -0.00001 2.53221 R15 2.53483 0.00000 0.00000 0.00001 0.00001 2.53484 R16 2.04096 0.00000 0.00000 0.00002 0.00002 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.04387 0.00000 0.00000 -0.00001 -0.00001 2.04386 R19 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 A1 2.08926 0.00002 0.00000 0.00005 0.00005 2.08931 A2 2.10316 -0.00001 0.00000 -0.00005 -0.00005 2.10311 A3 2.08359 -0.00001 0.00000 -0.00002 -0.00002 2.08356 A4 2.10224 0.00000 0.00000 -0.00021 -0.00021 2.10203 A5 2.08789 -0.00001 0.00000 0.00011 0.00011 2.08800 A6 2.02904 0.00000 0.00000 -0.00011 -0.00011 2.02893 A7 2.11108 0.00002 0.00000 0.00026 0.00026 2.11135 A8 1.67322 -0.00005 0.00000 -0.00013 -0.00013 1.67309 A9 2.08686 0.00000 0.00000 -0.00036 -0.00036 2.08650 A10 1.66918 0.00004 0.00000 -0.00046 -0.00046 1.66872 A11 2.04563 -0.00001 0.00000 0.00009 0.00009 2.04572 A12 1.63187 -0.00002 0.00000 0.00061 0.00061 1.63248 A13 2.05877 -0.00002 0.00000 -0.00009 -0.00009 2.05868 A14 2.10174 0.00001 0.00000 0.00003 0.00003 2.10177 A15 2.11110 0.00001 0.00000 0.00006 0.00007 2.11117 A16 2.09609 -0.00027 0.00000 -0.00037 -0.00037 2.09572 A17 2.28090 0.00002 0.00000 0.00011 0.00011 2.28101 A18 2.01008 0.00001 0.00000 0.00001 0.00001 2.01008 A19 2.10679 0.00000 0.00000 -0.00005 -0.00005 2.10674 A20 2.16626 -0.00001 0.00000 0.00004 0.00004 2.16630 A21 2.01146 0.00000 0.00000 -0.00005 -0.00005 2.01140 A22 2.11880 0.00000 0.00000 0.00009 0.00009 2.11890 A23 2.15280 0.00000 0.00000 -0.00003 -0.00002 2.15278 A24 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A27 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A28 2.15561 0.00000 0.00000 0.00001 0.00001 2.15562 A29 1.97358 0.00000 0.00000 -0.00001 -0.00001 1.97357 D1 -3.04092 0.00000 0.00000 -0.00032 -0.00032 -3.04124 D2 0.49136 0.00002 0.00000 0.00030 0.00030 0.49166 D3 -0.02858 -0.00001 0.00000 -0.00057 -0.00057 -0.02915 D4 -2.77948 0.00001 0.00000 0.00005 0.00005 -2.77943 D5 0.02320 -0.00001 0.00000 -0.00102 -0.00102 0.02218 D6 3.00347 -0.00002 0.00000 -0.00098 -0.00098 3.00250 D7 -2.99060 0.00000 0.00000 -0.00077 -0.00077 -2.99137 D8 -0.01033 -0.00001 0.00000 -0.00073 -0.00073 -0.01106 D9 -0.47818 -0.00001 0.00000 0.00196 0.00196 -0.47622 D10 2.64712 0.00000 0.00000 0.00309 0.00309 2.65021 D11 3.03819 0.00000 0.00000 0.00258 0.00258 3.04077 D12 -0.11970 0.00001 0.00000 0.00371 0.00371 -0.11599 D13 2.91720 -0.00002 0.00000 -0.00039 -0.00039 2.91681 D14 -0.06217 -0.00001 0.00000 -0.00043 -0.00043 -0.06260 D15 1.16867 -0.00005 0.00000 0.00018 0.00018 1.16885 D16 -1.81070 -0.00004 0.00000 0.00014 0.00014 -1.81056 D17 -0.53134 0.00000 0.00000 -0.00039 -0.00039 -0.53173 D18 2.77248 0.00001 0.00000 -0.00043 -0.00043 2.77205 D19 -1.12184 0.00005 0.00000 0.00121 0.00121 -1.12063 D20 3.03224 0.00003 0.00000 0.00105 0.00105 3.03329 D21 0.97634 0.00004 0.00000 0.00092 0.00092 0.97726 D22 0.50938 0.00000 0.00000 0.00262 0.00262 0.51200 D23 -2.62109 0.00000 0.00000 0.00328 0.00328 -2.61781 D24 -2.92784 0.00003 0.00000 0.00266 0.00266 -2.92519 D25 0.22487 0.00002 0.00000 0.00331 0.00331 0.22819 D26 -1.21448 0.00007 0.00000 0.00247 0.00247 -1.21201 D27 1.93824 0.00006 0.00000 0.00312 0.00312 1.94136 D28 -1.84416 0.00006 0.00000 0.00024 0.00024 -1.84393 D29 -0.00981 0.00001 0.00000 -0.00322 -0.00322 -0.01303 D30 -3.13476 -0.00001 0.00000 -0.00437 -0.00437 -3.13913 D31 3.12023 0.00002 0.00000 -0.00390 -0.00390 3.11633 D32 -0.00472 0.00000 0.00000 -0.00505 -0.00505 -0.00977 D33 3.12310 0.00000 0.00000 -0.00074 -0.00074 3.12235 D34 -0.02059 0.00000 0.00000 -0.00068 -0.00068 -0.02128 D35 -0.00633 -0.00001 0.00000 -0.00003 -0.00003 -0.00636 D36 3.13316 -0.00001 0.00000 0.00004 0.00004 3.13319 D37 0.02036 -0.00001 0.00000 -0.00086 -0.00086 0.01950 D38 -3.13155 -0.00001 0.00000 -0.00082 -0.00082 -3.13236 D39 -3.13888 0.00001 0.00000 0.00036 0.00036 -3.13852 D40 -0.00760 0.00001 0.00000 0.00040 0.00040 -0.00719 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.010921 0.001800 NO RMS Displacement 0.003106 0.001200 NO Predicted change in Energy=-3.754429D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116460 -1.309154 1.579740 2 6 0 0.240701 0.067891 1.466608 3 6 0 -0.959078 -1.342179 -0.567720 4 6 0 -0.509031 -2.041304 0.549770 5 1 0 0.602340 -1.843394 2.396769 6 1 0 -0.499155 -3.125619 0.562800 7 1 0 -1.257400 -1.867974 -1.476774 8 1 0 0.803357 0.634638 2.209090 9 8 0 0.781340 -0.844631 -1.201467 10 8 0 1.968852 1.419518 -0.568808 11 16 0 1.633423 0.044074 -0.395484 12 6 0 -1.409018 0.067987 -0.418736 13 6 0 -0.751216 0.829360 0.676101 14 6 0 -1.034403 2.110056 0.957033 15 1 0 -0.554148 2.663160 1.750700 16 1 0 -1.756679 2.697504 0.410443 17 6 0 -2.352484 0.573979 -1.224593 18 1 0 -2.724179 1.586470 -1.144080 19 1 0 -2.818789 0.013766 -2.022381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387259 0.000000 3 C 2.401969 2.750683 0.000000 4 C 1.410007 2.418965 1.392875 0.000000 5 H 1.090426 2.156153 3.387837 2.164653 0.000000 6 H 2.170874 3.400406 2.161079 1.084439 2.494160 7 H 3.397359 3.828234 1.091713 2.167252 4.296926 8 H 2.155512 1.090442 3.837271 3.411212 2.493246 9 O 2.897060 2.871168 1.917875 2.482723 3.738566 10 O 3.936149 2.992711 4.024891 4.400956 4.616124 11 S 2.834416 2.325430 2.944898 3.135668 3.524535 12 C 2.866619 2.505213 1.487686 2.489394 3.952975 13 C 2.478440 1.479404 2.511150 2.883630 3.454914 14 C 3.661044 2.460893 3.774714 4.204243 4.514591 15 H 4.032148 2.729087 4.645619 4.855538 4.697223 16 H 4.574846 3.466969 4.232258 4.902279 5.489100 17 C 4.184036 3.771378 2.458602 3.658741 5.262028 18 H 4.886007 4.232291 3.467673 4.575669 5.947042 19 H 4.831261 4.640738 2.722711 4.021723 5.889148 6 7 8 9 10 6 H 0.000000 7 H 2.513258 0.000000 8 H 4.306546 4.908704 0.000000 9 O 3.155188 2.297713 3.717609 0.000000 10 O 5.294324 4.694754 3.113058 2.633783 0.000000 11 S 3.938674 3.630699 2.796708 1.471547 1.426324 12 C 3.462713 2.211420 3.481546 2.498640 3.641314 13 C 3.964622 3.488080 2.191956 2.945544 3.049075 14 C 5.277708 4.668818 2.668683 4.084876 3.438688 15 H 5.909661 5.607346 2.483514 4.775292 3.645859 16 H 5.959307 4.965326 3.747577 4.646129 4.058542 17 C 4.507397 2.688111 4.664031 3.440034 4.451846 18 H 5.483425 3.767666 4.959158 4.266404 4.731105 19 H 4.681838 2.505309 5.604531 3.790999 5.197165 11 12 13 14 15 11 S 0.000000 12 C 3.042624 0.000000 13 C 2.729739 1.486963 0.000000 14 C 3.635228 2.490606 1.341380 0.000000 15 H 4.031276 3.488865 2.134578 1.080036 0.000000 16 H 4.379840 2.778987 2.138105 1.079601 1.800986 17 C 4.105566 1.339986 2.498382 2.975963 4.055991 18 H 4.682743 2.135782 2.789060 2.746663 3.774659 19 H 4.740243 2.135901 3.495977 4.056522 5.136539 16 17 18 19 16 H 0.000000 17 C 2.745484 0.000000 18 H 2.141727 1.081563 0.000000 19 H 3.774806 1.080622 1.803818 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 0.218480 -1.282548 1.585425 2 6 0 0.271243 0.097673 1.456225 3 6 0 -0.903996 -1.391900 -0.535317 4 6 0 -0.393651 -2.055822 0.577722 5 1 0 0.749359 -1.783240 2.395674 6 1 0 -0.329433 -3.138110 0.600857 7 1 0 -1.196912 -1.941559 -1.431928 8 1 0 0.822156 0.699560 2.179613 9 8 0 0.794160 -0.815445 -1.215176 10 8 0 1.881801 1.511477 -0.632694 11 16 0 1.619498 0.123023 -0.438292 12 6 0 -1.420064 -0.004276 -0.389088 13 6 0 -0.775612 0.800481 0.682409 14 6 0 -1.115641 2.068489 0.957794 15 1 0 -0.645126 2.653211 1.734450 16 1 0 -1.878886 2.613491 0.423035 17 6 0 -2.406165 0.445624 -1.176969 18 1 0 -2.825885 1.439233 -1.097263 19 1 0 -2.862493 -0.145549 -1.958009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955516 1.1020401 0.9365777 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 349.5693969263 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\zh3615\Desktop\TS comp EX3extension\xxx\exotstots444.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000453 -0.000819 0.001290 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.953547058242E-02 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 1.0003 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 -0.000020304 -0.000070369 -0.000008273 2 6 -0.000005005 0.000016240 0.000018243 3 6 0.000014586 0.000014350 -0.000022642 4 6 0.000021972 0.000004158 0.000045071 5 1 -0.000003540 -0.000000643 0.000001881 6 1 -0.000009107 -0.000000456 0.000005607 7 1 0.000011959 -0.000002069 -0.000004355 8 1 0.000010069 0.000007469 0.000002869 9 8 -0.000053009 -0.000022278 -0.000022177 10 8 0.000023834 0.000022673 -0.000021346 11 16 0.000021751 0.000014083 0.000021774 12 6 0.000007422 0.000007968 -0.000016593 13 6 0.000000492 0.000020734 -0.000020068 14 6 -0.000015080 -0.000008944 0.000013321 15 1 0.000001960 0.000000639 -0.000000990 16 1 -0.000000229 0.000000165 -0.000000422 17 6 -0.000008370 -0.000004110 0.000008911 18 1 -0.000000268 0.000000110 0.000000010 19 1 0.000000867 0.000000281 -0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070369 RMS 0.000017941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129883 RMS 0.000021490 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06790 0.00123 0.01044 0.01144 0.01342 Eigenvalues --- 0.01662 0.01814 0.01932 0.01940 0.02125 Eigenvalues --- 0.02453 0.02869 0.04266 0.04410 0.04657 Eigenvalues --- 0.04773 0.06800 0.07749 0.08401 0.08539 Eigenvalues --- 0.08601 0.10191 0.10455 0.10685 0.10810 Eigenvalues --- 0.10925 0.13901 0.14404 0.14878 0.15942 Eigenvalues --- 0.17960 0.19317 0.26020 0.26345 0.26850 Eigenvalues --- 0.26904 0.27196 0.27935 0.28018 0.28060 Eigenvalues --- 0.28730 0.36858 0.37513 0.39142 0.45653 Eigenvalues --- 0.50607 0.57299 0.61305 0.73889 0.75675 Eigenvalues --- 0.77439 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D2 D17 1 -0.77742 0.19798 -0.18518 0.17830 -0.17379 D4 D22 R2 R6 D10 1 0.15581 0.15267 -0.15168 0.14426 -0.13817 RFO step: Lambda0=2.416122524D-09 Lambda=-1.70706186D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070433 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62154 0.00004 0.00000 -0.00003 -0.00003 2.62151 R2 2.66453 -0.00004 0.00000 0.00002 0.00002 2.66455 R3 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R4 2.06064 0.00001 0.00000 0.00000 0.00000 2.06064 R5 2.79567 0.00003 0.00000 0.00000 0.00000 2.79567 R6 2.63215 0.00004 0.00000 -0.00001 -0.00001 2.63214 R7 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R8 3.62426 0.00000 0.00000 -0.00014 -0.00014 3.62412 R9 2.81132 0.00000 0.00000 0.00001 0.00001 2.81133 R10 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.78082 0.00005 0.00000 -0.00005 -0.00005 2.78077 R12 2.69536 0.00003 0.00000 -0.00003 -0.00003 2.69533 R13 2.80995 0.00001 0.00000 0.00002 0.00002 2.80998 R14 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53219 R15 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 A1 2.08931 -0.00001 0.00000 0.00001 0.00001 2.08932 A2 2.10311 0.00001 0.00000 0.00002 0.00002 2.10312 A3 2.08356 0.00000 0.00000 -0.00002 -0.00002 2.08354 A4 2.10203 0.00000 0.00000 0.00008 0.00008 2.10211 A5 2.08800 -0.00001 0.00000 0.00005 0.00005 2.08805 A6 2.02893 0.00000 0.00000 0.00004 0.00004 2.02898 A7 2.11135 -0.00001 0.00000 0.00004 0.00004 2.11139 A8 1.67309 0.00004 0.00000 0.00038 0.00038 1.67347 A9 2.08650 -0.00001 0.00000 -0.00015 -0.00015 2.08635 A10 1.66872 -0.00004 0.00000 -0.00049 -0.00049 1.66823 A11 2.04572 0.00001 0.00000 0.00011 0.00011 2.04583 A12 1.63248 0.00001 0.00000 0.00010 0.00010 1.63258 A13 2.05868 0.00002 0.00000 0.00004 0.00004 2.05871 A14 2.10177 -0.00001 0.00000 -0.00003 -0.00003 2.10174 A15 2.11117 -0.00001 0.00000 0.00001 0.00001 2.11118 A16 2.09572 0.00013 0.00000 0.00022 0.00022 2.09594 A17 2.28101 -0.00001 0.00000 0.00012 0.00012 2.28113 A18 2.01008 0.00000 0.00000 -0.00002 -0.00002 2.01007 A19 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A20 2.16630 0.00000 0.00000 0.00001 0.00001 2.16631 A21 2.01140 0.00000 0.00000 0.00004 0.00004 2.01145 A22 2.11890 0.00000 0.00000 -0.00002 -0.00002 2.11888 A23 2.15278 0.00000 0.00000 -0.00003 -0.00003 2.15275 A24 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A27 2.15400 0.00000 0.00000 0.00001 0.00001 2.15400 A28 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15561 A29 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 D1 -3.04124 0.00000 0.00000 0.00024 0.00024 -3.04100 D2 0.49166 0.00000 0.00000 -0.00027 -0.00027 0.49139 D3 -0.02915 0.00000 0.00000 0.00033 0.00033 -0.02882 D4 -2.77943 0.00001 0.00000 -0.00018 -0.00018 -2.77961 D5 0.02218 0.00000 0.00000 0.00008 0.00008 0.02225 D6 3.00250 0.00001 0.00000 0.00019 0.00019 3.00269 D7 -2.99137 0.00000 0.00000 -0.00001 -0.00001 -2.99139 D8 -0.01106 0.00001 0.00000 0.00010 0.00010 -0.01096 D9 -0.47622 0.00000 0.00000 0.00067 0.00067 -0.47555 D10 2.65021 -0.00001 0.00000 0.00020 0.00020 2.65041 D11 3.04077 0.00000 0.00000 0.00017 0.00017 3.04094 D12 -0.11599 -0.00001 0.00000 -0.00030 -0.00030 -0.11628 D13 2.91681 0.00001 0.00000 -0.00028 -0.00028 2.91652 D14 -0.06260 0.00000 0.00000 -0.00040 -0.00040 -0.06300 D15 1.16885 0.00003 0.00000 0.00005 0.00005 1.16890 D16 -1.81056 0.00002 0.00000 -0.00006 -0.00006 -1.81062 D17 -0.53173 -0.00001 0.00000 -0.00026 -0.00026 -0.53199 D18 2.77205 -0.00002 0.00000 -0.00038 -0.00038 2.77167 D19 -1.12063 -0.00002 0.00000 0.00022 0.00022 -1.12041 D20 3.03329 -0.00001 0.00000 0.00020 0.00020 3.03349 D21 0.97726 -0.00002 0.00000 0.00014 0.00014 0.97740 D22 0.51200 0.00001 0.00000 0.00066 0.00066 0.51266 D23 -2.61781 0.00002 0.00000 0.00128 0.00128 -2.61654 D24 -2.92519 -0.00001 0.00000 0.00067 0.00067 -2.92452 D25 0.22819 0.00000 0.00000 0.00129 0.00129 0.22947 D26 -1.21201 -0.00005 0.00000 0.00017 0.00017 -1.21183 D27 1.94136 -0.00004 0.00000 0.00080 0.00080 1.94216 D28 -1.84393 -0.00005 0.00000 -0.00125 -0.00125 -1.84518 D29 -0.01303 -0.00001 0.00000 -0.00083 -0.00083 -0.01386 D30 -3.13913 0.00001 0.00000 -0.00036 -0.00036 -3.13949 D31 3.11633 -0.00002 0.00000 -0.00148 -0.00148 3.11485 D32 -0.00977 -0.00001 0.00000 -0.00101 -0.00101 -0.01078 D33 3.12235 -0.00001 0.00000 -0.00042 -0.00042 3.12193 D34 -0.02128 -0.00001 0.00000 -0.00048 -0.00048 -0.02176 D35 -0.00636 0.00001 0.00000 0.00026 0.00026 -0.00610 D36 3.13319 0.00001 0.00000 0.00020 0.00020 3.13339 D37 0.01950 0.00001 0.00000 0.00029 0.00029 0.01978 D38 -3.13236 0.00001 0.00000 0.00019 0.00019 -3.13217 D39 -3.13852 -0.00001 0.00000 -0.00021 -0.00021 -3.13873 D40 -0.00719 -0.00001 0.00000 -0.00031 -0.00031 -0.00750 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003167 0.001800 NO RMS Displacement 0.000704 0.001200 YES Predicted change in Energy=-8.414509D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116019 -1.309207 1.579901 2 6 0 0.240311 0.067835 1.467007 3 6 0 -0.958668 -1.342023 -0.568023 4 6 0 -0.509100 -2.041230 0.549602 5 1 0 0.601518 -1.843567 2.397075 6 1 0 -0.499367 -3.125546 0.562618 7 1 0 -1.256406 -1.867698 -1.477338 8 1 0 0.802872 0.634521 2.209610 9 8 0 0.781652 -0.844254 -1.201638 10 8 0 1.970528 1.419355 -0.569485 11 16 0 1.633902 0.044281 -0.395695 12 6 0 -1.408886 0.068042 -0.418856 13 6 0 -0.751078 0.829447 0.675972 14 6 0 -1.034222 2.110180 0.956780 15 1 0 -0.554121 2.663274 1.750548 16 1 0 -1.756244 2.697697 0.409927 17 6 0 -2.353070 0.573688 -1.224080 18 1 0 -2.725262 1.585962 -1.143171 19 1 0 -2.819486 0.013392 -2.021745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387241 0.000000 3 C 2.402000 2.750745 0.000000 4 C 1.410017 2.418968 1.392870 0.000000 5 H 1.090423 2.156143 3.387850 2.164648 0.000000 6 H 2.170865 3.400401 2.161079 1.084438 2.494123 7 H 3.397377 3.828265 1.091712 2.167271 4.296921 8 H 2.155545 1.090443 3.837315 3.411237 2.493312 9 O 2.897621 2.871694 1.917800 2.483069 3.739226 10 O 3.937527 2.994588 4.025593 4.401882 4.617503 11 S 2.835291 2.326437 2.944988 3.136144 3.525528 12 C 2.866563 2.505261 1.487693 2.489288 3.952903 13 C 2.478464 1.479406 2.511154 2.883627 3.454955 14 C 3.661085 2.460882 3.774710 4.204254 4.514666 15 H 4.032222 2.729070 4.645625 4.855580 4.697352 16 H 4.574876 3.466962 4.232239 4.902275 5.489160 17 C 4.183779 3.771401 2.458600 3.658410 5.261698 18 H 4.885693 4.232300 3.467671 4.575300 5.946635 19 H 4.830974 4.640766 2.722701 4.021340 5.888763 6 7 8 9 10 6 H 0.000000 7 H 2.513306 0.000000 8 H 4.306566 4.908697 0.000000 9 O 3.155614 2.297199 3.718042 0.000000 10 O 5.295108 4.694892 3.114924 2.633813 0.000000 11 S 3.939163 3.630357 2.797607 1.471520 1.426306 12 C 3.462589 2.211498 3.481610 2.498698 3.642688 13 C 3.964616 3.488078 2.191986 2.945498 3.050622 14 C 5.277714 4.668812 2.668721 4.084709 3.440240 15 H 5.909705 5.607330 2.483547 4.775191 3.647429 16 H 5.959297 4.965323 3.747617 4.645802 4.059832 17 C 4.506976 2.688340 4.664107 3.440573 4.453891 18 H 5.482940 3.767887 4.959245 4.267061 4.733637 19 H 4.681326 2.505613 5.604609 3.791613 5.199041 11 12 13 14 15 11 S 0.000000 12 C 3.042969 0.000000 13 C 2.730034 1.486976 0.000000 14 C 3.635383 2.490597 1.341380 0.000000 15 H 4.031492 3.488863 2.134579 1.080036 0.000000 16 H 4.379810 2.778961 2.138106 1.079602 1.800986 17 C 4.106390 1.339980 2.498397 2.975957 4.055983 18 H 4.683782 2.135780 2.789085 2.746673 3.774660 19 H 4.741061 2.135891 3.495988 4.056513 5.136531 16 17 18 19 16 H 0.000000 17 C 2.745468 0.000000 18 H 2.141743 1.081560 0.000000 19 H 3.774785 1.080622 1.803815 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 0.215563 -1.283221 1.585581 2 6 0 0.269971 0.096967 1.456904 3 6 0 -0.905033 -1.390701 -0.536286 4 6 0 -0.396502 -2.055493 0.577057 5 1 0 0.745073 -1.784783 2.396183 6 1 0 -0.333629 -3.137864 0.600014 7 1 0 -1.197486 -1.939725 -1.433437 8 1 0 0.821056 0.698049 2.180832 9 8 0 0.794025 -0.815768 -1.214969 10 8 0 1.885276 1.509372 -0.631985 11 16 0 1.620138 0.121487 -0.437497 12 6 0 -1.419926 -0.002650 -0.389893 13 6 0 -0.775177 0.801232 0.682101 14 6 0 -1.113927 2.069599 0.957410 15 1 0 -0.643350 2.653642 1.734539 16 1 0 -1.876033 2.615617 0.422061 17 6 0 -2.405783 0.448105 -1.177580 18 1 0 -2.824931 1.441924 -1.097511 19 1 0 -2.862432 -0.142509 -1.958856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955873 1.1015518 0.9362989 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 349.5505550180 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\zh3615\Desktop\TS comp EX3extension\xxx\exotstots444.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000087 0.000274 0.000567 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.953542186443E-02 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0003 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 0.000010182 0.000022655 0.000001324 2 6 -0.000010935 -0.000002369 0.000000102 3 6 -0.000011689 -0.000010420 0.000013386 4 6 0.000002976 -0.000001547 -0.000020222 5 1 0.000000549 0.000000417 -0.000000115 6 1 -0.000001552 -0.000000007 0.000000445 7 1 -0.000004597 -0.000000312 0.000001919 8 1 0.000004938 -0.000002158 -0.000008192 9 8 0.000016109 0.000014844 0.000003435 10 8 -0.000007274 -0.000010832 0.000007443 11 16 -0.000009840 -0.000006849 0.000000977 12 6 0.000003243 -0.000000847 0.000001407 13 6 0.000006398 -0.000005031 -0.000000096 14 6 -0.000001079 0.000000862 0.000001913 15 1 -0.000000598 -0.000000095 0.000000127 16 1 0.000000042 0.000000097 0.000000115 17 6 0.000002990 0.000001519 -0.000003727 18 1 0.000000495 0.000000204 -0.000000602 19 1 -0.000000356 -0.000000132 0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022655 RMS 0.000006865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061476 RMS 0.000009966 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06800 -0.00075 0.01002 0.01138 0.01326 Eigenvalues --- 0.01659 0.01813 0.01931 0.01945 0.02114 Eigenvalues --- 0.02457 0.02864 0.04276 0.04416 0.04685 Eigenvalues --- 0.04879 0.06840 0.07759 0.08408 0.08540 Eigenvalues --- 0.08602 0.10194 0.10455 0.10686 0.10810 Eigenvalues --- 0.10925 0.13909 0.14464 0.14879 0.15959 Eigenvalues --- 0.18037 0.19370 0.26022 0.26354 0.26850 Eigenvalues --- 0.26905 0.27214 0.27935 0.28021 0.28069 Eigenvalues --- 0.28899 0.36865 0.37518 0.39157 0.45673 Eigenvalues --- 0.50638 0.57291 0.61542 0.74515 0.75745 Eigenvalues --- 0.77645 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D2 D17 1 -0.77603 0.19799 -0.18904 0.18129 -0.17393 D4 D22 R2 R6 D10 1 0.15672 0.15185 -0.15171 0.14447 -0.14127 RFO step: Lambda0=1.597164068D-11 Lambda=-7.47142136D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15872927 RMS(Int)= 0.01169639 Iteration 2 RMS(Cart)= 0.02160031 RMS(Int)= 0.00114133 Iteration 3 RMS(Cart)= 0.00024290 RMS(Int)= 0.00113318 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00113318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62151 -0.00001 0.00000 0.00197 0.00251 2.62401 R2 2.66455 0.00001 0.00000 -0.00104 0.00006 2.66461 R3 2.06060 0.00000 0.00000 -0.00061 -0.00061 2.05999 R4 2.06064 0.00000 0.00000 0.00032 0.00032 2.06095 R5 2.79567 -0.00001 0.00000 0.00356 0.00310 2.79878 R6 2.63214 -0.00002 0.00000 -0.00112 -0.00059 2.63155 R7 2.06304 0.00000 0.00000 0.00022 0.00022 2.06325 R8 3.62412 -0.00001 0.00000 0.02967 0.02967 3.65379 R9 2.81133 0.00000 0.00000 -0.00221 -0.00269 2.80864 R10 2.04929 0.00000 0.00000 0.00156 0.00156 2.05085 R11 2.78077 -0.00002 0.00000 0.00180 0.00180 2.78257 R12 2.69533 -0.00001 0.00000 0.00362 0.00362 2.69895 R13 2.80998 -0.00001 0.00000 0.00111 0.00001 2.80999 R14 2.53219 0.00000 0.00000 0.00116 0.00116 2.53336 R15 2.53484 0.00000 0.00000 -0.00137 -0.00137 2.53347 R16 2.04097 0.00000 0.00000 -0.00049 -0.00049 2.04048 R17 2.04015 0.00000 0.00000 -0.00020 -0.00020 2.03995 R18 2.04385 0.00000 0.00000 0.00057 0.00057 2.04442 R19 2.04208 0.00000 0.00000 0.00047 0.00047 2.04255 A1 2.08932 0.00000 0.00000 -0.00543 -0.00647 2.08285 A2 2.10312 0.00000 0.00000 0.00311 0.00359 2.10672 A3 2.08354 0.00000 0.00000 0.00175 0.00235 2.08589 A4 2.10211 0.00000 0.00000 0.00205 0.00257 2.10467 A5 2.08805 0.00000 0.00000 -0.02200 -0.02521 2.06285 A6 2.02898 0.00000 0.00000 -0.00099 -0.00012 2.02885 A7 2.11139 0.00000 0.00000 -0.00876 -0.00786 2.10353 A8 1.67347 -0.00002 0.00000 -0.00442 -0.00395 1.66953 A9 2.08635 0.00001 0.00000 0.01836 0.01594 2.10229 A10 1.66823 0.00002 0.00000 0.00803 0.00786 1.67609 A11 2.04583 -0.00001 0.00000 -0.00146 -0.00038 2.04545 A12 1.63258 -0.00001 0.00000 -0.03105 -0.03102 1.60155 A13 2.05871 -0.00001 0.00000 0.00638 0.00539 2.06410 A14 2.10174 0.00000 0.00000 -0.00406 -0.00357 2.09817 A15 2.11118 0.00000 0.00000 -0.00496 -0.00453 2.10665 A16 2.09594 -0.00006 0.00000 -0.01337 -0.01337 2.08257 A17 2.28113 0.00001 0.00000 -0.01648 -0.01648 2.26465 A18 2.01007 0.00000 0.00000 0.00165 -0.00419 2.00588 A19 2.10674 0.00000 0.00000 0.00320 0.00499 2.11173 A20 2.16631 0.00000 0.00000 -0.00405 -0.00225 2.16406 A21 2.01145 0.00000 0.00000 -0.00008 -0.00523 2.00622 A22 2.11888 0.00000 0.00000 -0.00239 0.00015 2.11903 A23 2.15275 0.00000 0.00000 0.00229 0.00483 2.15758 A24 2.15194 0.00000 0.00000 -0.00009 -0.00010 2.15184 A25 2.15883 0.00000 0.00000 0.00009 0.00008 2.15890 A26 1.97238 0.00000 0.00000 0.00007 0.00006 1.97244 A27 2.15400 0.00000 0.00000 -0.00029 -0.00029 2.15371 A28 2.15561 0.00000 0.00000 -0.00063 -0.00063 2.15498 A29 1.97357 0.00000 0.00000 0.00092 0.00092 1.97449 D1 -3.04100 0.00000 0.00000 -0.01893 -0.01957 -3.06057 D2 0.49139 0.00000 0.00000 0.04249 0.04135 0.53274 D3 -0.02882 0.00000 0.00000 -0.02392 -0.02407 -0.05289 D4 -2.77961 0.00000 0.00000 0.03750 0.03685 -2.74276 D5 0.02225 0.00000 0.00000 0.01835 0.01819 0.04044 D6 3.00269 0.00000 0.00000 -0.00040 -0.00003 3.00265 D7 -2.99139 0.00000 0.00000 0.02317 0.02253 -2.96886 D8 -0.01096 0.00000 0.00000 0.00442 0.00431 -0.00665 D9 -0.47555 0.00000 0.00000 -0.16166 -0.16135 -0.63690 D10 2.65041 0.00000 0.00000 -0.17368 -0.17335 2.47706 D11 3.04094 -0.00001 0.00000 -0.10367 -0.10395 2.93699 D12 -0.11628 0.00000 0.00000 -0.11568 -0.11595 -0.23224 D13 2.91652 0.00000 0.00000 0.00297 0.00366 2.92019 D14 -0.06300 0.00000 0.00000 0.02172 0.02188 -0.04112 D15 1.16890 -0.00001 0.00000 -0.00192 -0.00152 1.16738 D16 -1.81062 -0.00001 0.00000 0.01684 0.01669 -1.79392 D17 -0.53199 0.00000 0.00000 0.03351 0.03435 -0.49764 D18 2.77167 0.00001 0.00000 0.05226 0.05257 2.82424 D19 -1.12041 0.00001 0.00000 -0.08878 -0.08778 -1.20820 D20 3.03349 0.00001 0.00000 -0.08051 -0.08047 2.95302 D21 0.97740 0.00002 0.00000 -0.07556 -0.07660 0.90080 D22 0.51266 -0.00001 0.00000 -0.15347 -0.15339 0.35927 D23 -2.61654 -0.00001 0.00000 -0.22257 -0.22275 -2.83929 D24 -2.92452 0.00000 0.00000 -0.12550 -0.12512 -3.04964 D25 0.22947 0.00000 0.00000 -0.19460 -0.19448 0.03499 D26 -1.21183 0.00002 0.00000 -0.13301 -0.13257 -1.34441 D27 1.94216 0.00002 0.00000 -0.20211 -0.20194 1.74022 D28 -1.84518 0.00001 0.00000 0.05555 0.05555 -1.78963 D29 -0.01386 0.00001 0.00000 0.20653 0.20652 0.19265 D30 -3.13949 0.00000 0.00000 0.21885 0.21887 -2.92062 D31 3.11485 0.00001 0.00000 0.27835 0.27829 -2.89004 D32 -0.01078 0.00001 0.00000 0.29068 0.29064 0.27987 D33 3.12193 0.00000 0.00000 0.05098 0.05111 -3.11014 D34 -0.02176 0.00000 0.00000 0.05490 0.05504 0.03328 D35 -0.00610 0.00000 0.00000 -0.02462 -0.02475 -0.03086 D36 3.13339 0.00000 0.00000 -0.02069 -0.02083 3.11257 D37 0.01978 0.00000 0.00000 0.01870 0.01876 0.03855 D38 -3.13217 0.00000 0.00000 0.02742 0.02749 -3.10468 D39 -3.13873 0.00000 0.00000 0.00566 0.00560 -3.13313 D40 -0.00750 0.00000 0.00000 0.01439 0.01432 0.00682 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.562332 0.001800 NO RMS Displacement 0.172652 0.001200 NO Predicted change in Energy=-2.114746D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160127 -1.284508 1.601886 2 6 0 0.298710 0.087479 1.438891 3 6 0 -1.021736 -1.358887 -0.492103 4 6 0 -0.537409 -2.028925 0.628475 5 1 0 0.686384 -1.806036 2.401494 6 1 0 -0.544834 -3.113293 0.671891 7 1 0 -1.380864 -1.916473 -1.359404 8 1 0 0.897481 0.671806 2.138510 9 8 0 0.715891 -0.936449 -1.227375 10 8 0 1.834595 1.410269 -0.854310 11 16 0 1.572275 0.042607 -0.537281 12 6 0 -1.387555 0.079324 -0.410132 13 6 0 -0.772355 0.818862 0.723767 14 6 0 -1.162052 2.041768 1.111053 15 1 0 -0.706419 2.577164 1.930605 16 1 0 -1.959988 2.593867 0.637981 17 6 0 -2.160908 0.649294 -1.345149 18 1 0 -2.427689 1.697731 -1.339229 19 1 0 -2.582763 0.108548 -2.180563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388568 0.000000 3 C 2.405643 2.750325 0.000000 4 C 1.410050 2.415582 1.392557 0.000000 5 H 1.090098 2.159235 3.389767 2.165860 0.000000 6 H 2.169403 3.397763 2.158762 1.085262 2.493260 7 H 3.397539 3.829784 1.091827 2.162342 4.293026 8 H 2.158431 1.090610 3.837607 3.410727 2.500685 9 O 2.904261 2.886424 1.933501 2.491675 3.731721 10 O 4.012302 3.060635 3.994752 4.433182 4.718397 11 S 2.886422 2.351432 2.948748 3.178206 3.583111 12 C 2.881592 2.502487 1.486269 2.499233 3.970019 13 C 2.462677 1.481048 2.506615 2.859050 3.439881 14 C 3.612920 2.461818 3.762213 4.146516 4.459546 15 H 3.971332 2.729579 4.632649 4.789589 4.623212 16 H 4.523914 3.467731 4.216832 4.836737 5.428851 17 C 4.220403 3.757158 2.461340 3.701864 5.307830 18 H 4.923484 4.212376 3.469473 4.618764 5.997237 19 H 4.875548 4.626422 2.727833 4.079578 5.945436 6 7 8 9 10 6 H 0.000000 7 H 2.501497 0.000000 8 H 4.307924 4.911766 0.000000 9 O 3.152029 2.318245 3.734787 0.000000 10 O 5.334190 4.654192 3.221875 2.626359 0.000000 11 S 3.987975 3.637981 2.830387 1.472472 1.428222 12 C 3.474731 2.210060 3.473903 2.474706 3.514393 13 C 3.939073 3.491696 2.193508 3.017109 3.104235 14 C 5.210419 4.671049 2.678459 4.226664 3.638865 15 H 5.830246 5.609974 2.499222 4.933689 3.946410 16 H 5.880092 4.966699 3.756466 4.806560 4.245786 17 C 4.564779 2.681759 4.635744 3.287009 4.096834 18 H 5.543978 3.762807 4.919750 4.102866 4.299400 19 H 4.761292 2.493907 5.575280 3.589109 4.792335 11 12 13 14 15 11 S 0.000000 12 C 2.962787 0.000000 13 C 2.773103 1.486981 0.000000 14 C 3.766987 2.493199 1.340654 0.000000 15 H 4.207955 3.490301 2.133644 1.079776 0.000000 16 H 4.512987 2.783729 2.137400 1.079496 1.800719 17 C 3.867476 1.340596 2.497447 2.994932 4.069740 18 H 4.402529 2.136432 2.787201 2.779222 3.798419 19 H 4.468676 2.136306 3.495319 4.073142 5.149411 16 17 18 19 16 H 0.000000 17 C 2.784697 0.000000 18 H 2.220622 1.081863 0.000000 19 H 3.809049 1.080872 1.804825 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 0.259632 -1.397779 1.520299 2 6 0 0.119255 -0.016425 1.503620 3 6 0 -0.626311 -1.460167 -0.715395 4 6 0 -0.143867 -2.146850 0.395879 5 1 0 0.788389 -1.893761 2.334382 6 1 0 0.076071 -3.208069 0.339002 7 1 0 -0.754006 -1.972181 -1.671231 8 1 0 0.493196 0.589435 2.329775 9 8 0 1.054184 -0.614110 -1.160985 10 8 0 1.593067 1.848566 -0.424377 11 16 0 1.594546 0.428435 -0.272570 12 6 0 -1.298626 -0.144460 -0.554453 13 6 0 -0.992657 0.564425 0.716365 14 6 0 -1.677646 1.629936 1.155489 15 1 0 -1.446036 2.145356 2.075606 16 1 0 -2.514523 2.062651 0.628510 17 6 0 -2.061592 0.365050 -1.531939 18 1 0 -2.545520 1.330512 -1.467718 19 1 0 -2.257447 -0.146928 -2.463499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2485376 1.1063641 0.9684426 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 349.4137130948 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\zh3615\Desktop\TS comp EX3extension\xxx\exotstots444.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993661 -0.051186 0.058719 -0.081059 Ang= -12.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.105111011714E-01 A.U. after 17 cycles NFock= 16 Conv=0.85D-08 -V/T= 1.0003 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 0.003037872 0.003983407 -0.001237557 2 6 -0.003513827 -0.000975051 0.002872714 3 6 -0.001640365 -0.002479549 0.002384523 4 6 -0.000515652 -0.000411629 -0.003423255 5 1 0.000137624 0.000057567 -0.000205904 6 1 -0.000566551 0.000122892 0.000309896 7 1 0.000124670 0.000252462 -0.000189562 8 1 0.000695495 -0.000431701 -0.001338694 9 8 0.002562887 0.002528043 0.000658503 10 8 -0.000929453 -0.001874794 0.001435165 11 16 -0.001279011 -0.001560690 0.000217950 12 6 0.001402769 0.000478900 -0.001403069 13 6 0.001768478 0.000833947 -0.001134194 14 6 0.000001971 -0.000166826 -0.000542279 15 1 -0.000063983 -0.000028425 0.000012551 16 1 0.000109018 -0.000081938 -0.000070195 17 6 -0.001484198 -0.000170139 0.001622801 18 1 0.000061697 -0.000058592 0.000061910 19 1 0.000090558 -0.000017885 -0.000031303 ------------------------------------------------------------------- Cartesian Forces: Max 0.003983407 RMS 0.001428980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008331569 RMS 0.001592253 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06799 0.00201 0.01017 0.01138 0.01358 Eigenvalues --- 0.01663 0.01819 0.01932 0.01944 0.02115 Eigenvalues --- 0.02456 0.02864 0.04279 0.04416 0.04693 Eigenvalues --- 0.04888 0.06843 0.07765 0.08401 0.08539 Eigenvalues --- 0.08601 0.10176 0.10407 0.10684 0.10805 Eigenvalues --- 0.10894 0.13912 0.14421 0.14788 0.15860 Eigenvalues --- 0.18007 0.19387 0.26004 0.26350 0.26850 Eigenvalues --- 0.26904 0.27192 0.27935 0.28019 0.28065 Eigenvalues --- 0.28905 0.36834 0.37487 0.39073 0.45643 Eigenvalues --- 0.50631 0.57227 0.61577 0.74621 0.75749 Eigenvalues --- 0.77734 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D2 D17 1 -0.77662 0.19790 -0.18603 0.17778 -0.17609 D22 D4 R2 R6 D10 1 0.15478 0.15352 -0.15136 0.14576 -0.13825 RFO step: Lambda0=1.190669282D-05 Lambda=-1.55380977D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10466127 RMS(Int)= 0.00236543 Iteration 2 RMS(Cart)= 0.00391360 RMS(Int)= 0.00036696 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00036695 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62401 -0.00189 0.00000 -0.00179 -0.00165 2.62237 R2 2.66461 0.00256 0.00000 -0.00083 -0.00051 2.66410 R3 2.05999 -0.00011 0.00000 0.00046 0.00046 2.06045 R4 2.06095 -0.00071 0.00000 -0.00058 -0.00058 2.06037 R5 2.79878 -0.00128 0.00000 -0.00155 -0.00168 2.79710 R6 2.63155 -0.00291 0.00000 0.00053 0.00069 2.63225 R7 2.06325 -0.00002 0.00000 -0.00002 -0.00002 2.06324 R8 3.65379 -0.00076 0.00000 -0.02528 -0.02528 3.62851 R9 2.80864 0.00066 0.00000 0.00278 0.00264 2.81128 R10 2.05085 -0.00011 0.00000 -0.00146 -0.00146 2.04939 R11 2.78257 -0.00279 0.00000 -0.00019 -0.00019 2.78238 R12 2.69895 -0.00228 0.00000 -0.00247 -0.00247 2.69648 R13 2.80999 -0.00115 0.00000 0.00044 0.00012 2.81010 R14 2.53336 -0.00049 0.00000 -0.00096 -0.00096 2.53240 R15 2.53347 -0.00044 0.00000 0.00026 0.00026 2.53373 R16 2.04048 -0.00003 0.00000 0.00032 0.00032 2.04081 R17 2.03995 -0.00009 0.00000 0.00008 0.00008 2.04004 R18 2.04442 -0.00007 0.00000 -0.00038 -0.00038 2.04404 R19 2.04255 0.00000 0.00000 -0.00028 -0.00028 2.04227 A1 2.08285 0.00105 0.00000 0.00548 0.00517 2.08802 A2 2.10672 -0.00051 0.00000 -0.00293 -0.00280 2.10392 A3 2.08589 -0.00051 0.00000 -0.00192 -0.00174 2.08415 A4 2.10467 -0.00013 0.00000 0.00012 0.00005 2.10473 A5 2.06285 0.00075 0.00000 0.01845 0.01728 2.08012 A6 2.02885 0.00000 0.00000 0.00096 0.00103 2.02988 A7 2.10353 0.00105 0.00000 0.00524 0.00548 2.10901 A8 1.66953 -0.00441 0.00000 -0.00291 -0.00274 1.66679 A9 2.10229 0.00073 0.00000 -0.00731 -0.00805 2.09424 A10 1.67609 0.00273 0.00000 0.00458 0.00455 1.68064 A11 2.04545 -0.00146 0.00000 -0.00299 -0.00270 2.04275 A12 1.60155 0.00059 0.00000 0.01715 0.01711 1.61866 A13 2.06410 -0.00183 0.00000 -0.00446 -0.00474 2.05936 A14 2.09817 0.00089 0.00000 0.00337 0.00348 2.10165 A15 2.10665 0.00088 0.00000 0.00362 0.00371 2.11036 A16 2.08257 -0.00833 0.00000 0.00766 0.00766 2.09023 A17 2.26465 0.00122 0.00000 0.01092 0.01092 2.27557 A18 2.00588 0.00091 0.00000 0.00671 0.00477 2.01065 A19 2.11173 0.00023 0.00000 -0.00278 -0.00235 2.10938 A20 2.16406 -0.00114 0.00000 -0.00138 -0.00095 2.16311 A21 2.00622 -0.00099 0.00000 0.00420 0.00260 2.00882 A22 2.11903 0.00112 0.00000 0.00003 0.00084 2.11987 A23 2.15758 -0.00013 0.00000 -0.00430 -0.00350 2.15408 A24 2.15184 0.00008 0.00000 0.00009 0.00008 2.15192 A25 2.15890 -0.00014 0.00000 -0.00045 -0.00046 2.15845 A26 1.97244 0.00005 0.00000 0.00035 0.00035 1.97279 A27 2.15371 -0.00007 0.00000 -0.00012 -0.00013 2.15359 A28 2.15498 -0.00001 0.00000 0.00049 0.00049 2.15547 A29 1.97449 0.00008 0.00000 -0.00036 -0.00036 1.97413 D1 -3.06057 0.00064 0.00000 0.01910 0.01884 -3.04173 D2 0.53274 -0.00090 0.00000 -0.02917 -0.02964 0.50310 D3 -0.05289 0.00089 0.00000 0.02434 0.02428 -0.02861 D4 -2.74276 -0.00066 0.00000 -0.02393 -0.02420 -2.76696 D5 0.04044 0.00068 0.00000 -0.00282 -0.00289 0.03756 D6 3.00265 0.00039 0.00000 0.01331 0.01347 3.01613 D7 -2.96886 0.00044 0.00000 -0.00791 -0.00818 -2.97704 D8 -0.00665 0.00014 0.00000 0.00822 0.00818 0.00153 D9 -0.63690 0.00079 0.00000 0.09405 0.09408 -0.54282 D10 2.47706 0.00100 0.00000 0.09131 0.09141 2.56848 D11 2.93699 -0.00064 0.00000 0.04833 0.04812 2.98511 D12 -0.23224 -0.00043 0.00000 0.04559 0.04546 -0.18678 D13 2.92019 -0.00060 0.00000 -0.00165 -0.00134 2.91885 D14 -0.04112 -0.00030 0.00000 -0.01784 -0.01775 -0.05887 D15 1.16738 -0.00130 0.00000 -0.00635 -0.00616 1.16122 D16 -1.79392 -0.00101 0.00000 -0.02254 -0.02257 -1.81650 D17 -0.49764 0.00054 0.00000 -0.02355 -0.02324 -0.52088 D18 2.82424 0.00083 0.00000 -0.03973 -0.03965 2.78459 D19 -1.20820 0.00274 0.00000 0.07017 0.07050 -1.13770 D20 2.95302 0.00198 0.00000 0.06452 0.06459 3.01761 D21 0.90080 0.00313 0.00000 0.06481 0.06442 0.96522 D22 0.35927 -0.00052 0.00000 0.08682 0.08686 0.44613 D23 -2.83929 -0.00052 0.00000 0.13434 0.13440 -2.70489 D24 -3.04964 0.00095 0.00000 0.06693 0.06708 -2.98255 D25 0.03499 0.00095 0.00000 0.11446 0.11462 0.14961 D26 -1.34441 0.00419 0.00000 0.08076 0.08086 -1.26355 D27 1.74022 0.00419 0.00000 0.12829 0.12840 1.86862 D28 -1.78963 0.00209 0.00000 -0.02698 -0.02698 -1.81662 D29 0.19265 0.00034 0.00000 -0.11659 -0.11646 0.07619 D30 -2.92062 0.00011 0.00000 -0.11386 -0.11382 -3.03444 D31 -2.89004 0.00029 0.00000 -0.16569 -0.16560 -3.05565 D32 0.27987 0.00005 0.00000 -0.16296 -0.16296 0.11691 D33 -3.11014 -0.00003 0.00000 -0.03110 -0.03099 -3.14113 D34 0.03328 -0.00011 0.00000 -0.03581 -0.03570 -0.00242 D35 -0.03086 0.00004 0.00000 0.02115 0.02104 -0.00982 D36 3.11257 -0.00004 0.00000 0.01644 0.01633 3.12890 D37 0.03855 -0.00016 0.00000 -0.00576 -0.00579 0.03276 D38 -3.10468 -0.00018 0.00000 -0.01334 -0.01337 -3.11805 D39 -3.13313 0.00006 0.00000 -0.00860 -0.00858 3.14148 D40 0.00682 0.00004 0.00000 -0.01618 -0.01615 -0.00933 Item Value Threshold Converged? Maximum Force 0.008332 0.000450 NO RMS Force 0.001592 0.000300 NO Maximum Displacement 0.400252 0.001800 NO RMS Displacement 0.104215 0.001200 NO Predicted change in Energy=-9.209717D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144467 -1.294917 1.579974 2 6 0 0.270846 0.080450 1.445452 3 6 0 -0.985547 -1.349981 -0.539255 4 6 0 -0.518308 -2.035179 0.579865 5 1 0 0.653826 -1.821863 2.387268 6 1 0 -0.523966 -3.119177 0.612018 7 1 0 -1.316263 -1.890221 -1.428545 8 1 0 0.859272 0.656154 2.160348 9 8 0 0.752745 -0.885317 -1.209558 10 8 0 1.928381 1.399973 -0.642506 11 16 0 1.615473 0.023174 -0.436107 12 6 0 -1.398978 0.074123 -0.420283 13 6 0 -0.757629 0.829121 0.688746 14 6 0 -1.095799 2.083413 1.020586 15 1 0 -0.628727 2.629851 1.826525 16 1 0 -1.854756 2.654355 0.507346 17 6 0 -2.280695 0.607751 -1.276819 18 1 0 -2.609387 1.637130 -1.228529 19 1 0 -2.734061 0.055310 -2.087518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387696 0.000000 3 C 2.402311 2.750222 0.000000 4 C 1.409779 2.418241 1.392924 0.000000 5 H 1.090341 2.156963 3.387441 2.164742 0.000000 6 H 2.170638 3.400581 2.160681 1.084490 2.494340 7 H 3.396956 3.829140 1.091819 2.165977 4.294922 8 H 2.157420 1.090302 3.836117 3.411587 2.496853 9 O 2.884314 2.866010 1.920125 2.477861 3.718073 10 O 3.922269 2.974581 4.007978 4.390985 4.602635 11 S 2.822376 2.313345 2.943043 3.134013 3.507189 12 C 2.873590 2.503860 1.487667 2.495001 3.961201 13 C 2.473783 1.480159 2.511658 2.876342 3.450348 14 C 3.642017 2.461725 3.772726 4.182168 4.492236 15 H 4.007794 2.730182 4.643630 4.829995 4.666597 16 H 4.554577 3.467450 4.229138 4.876790 5.464762 17 C 4.202716 3.768178 2.460513 3.679451 5.285828 18 H 4.905945 4.227193 3.469119 4.596602 5.973874 19 H 4.853816 4.638099 2.725667 4.049029 5.918214 6 7 8 9 10 6 H 0.000000 7 H 2.510372 0.000000 8 H 4.308573 4.908883 0.000000 9 O 3.152501 2.310537 3.707256 0.000000 10 O 5.292500 4.687318 3.090671 2.631771 0.000000 11 S 3.943366 3.638831 2.777424 1.472373 1.426915 12 C 3.468206 2.209543 3.478234 2.484632 3.588674 13 C 3.955951 3.491392 2.193148 2.970537 3.051681 14 C 5.249844 4.672967 2.675523 4.147773 3.518328 15 H 5.876847 5.612419 2.494204 4.845893 3.761318 16 H 5.925844 4.968986 3.753821 4.719756 4.148224 17 C 4.532526 2.681980 4.655733 3.381647 4.329699 18 H 5.509904 3.762231 4.947564 4.203216 4.581594 19 H 4.716925 2.495894 5.596196 3.716639 5.063056 11 12 13 14 15 11 S 0.000000 12 C 3.014923 0.000000 13 C 2.747082 1.487043 0.000000 14 C 3.703719 2.491038 1.340792 0.000000 15 H 4.117123 3.489009 2.133960 1.079948 0.000000 16 H 4.455974 2.779537 2.137305 1.079540 1.801106 17 C 4.028480 1.340089 2.496434 2.976513 4.055692 18 H 4.591538 2.135729 2.785287 2.747478 3.773839 19 H 4.652594 2.135994 3.494668 4.056774 5.136188 16 17 18 19 16 H 0.000000 17 C 2.748319 0.000000 18 H 2.148831 1.081661 0.000000 19 H 3.776443 1.080723 1.804317 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 0.325696 -1.248176 1.590883 2 6 0 0.252685 0.130758 1.453360 3 6 0 -0.771232 -1.470000 -0.534827 4 6 0 -0.216807 -2.078353 0.588898 5 1 0 0.900857 -1.694426 2.402605 6 1 0 -0.065844 -3.151712 0.623971 7 1 0 -1.014789 -2.054029 -1.424579 8 1 0 0.747199 0.786829 2.170148 9 8 0 0.885738 -0.760051 -1.196114 10 8 0 1.714969 1.672283 -0.628359 11 16 0 1.603173 0.265088 -0.420060 12 6 0 -1.386997 -0.120446 -0.422182 13 6 0 -0.868506 0.721415 0.688555 14 6 0 -1.386573 1.914220 1.014971 15 1 0 -1.008472 2.523948 1.822162 16 1 0 -2.216902 2.368445 0.495701 17 6 0 -2.331255 0.278471 -1.285363 18 1 0 -2.805649 1.249576 -1.241821 19 1 0 -2.694896 -0.335224 -2.097216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2821509 1.1054327 0.9500321 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 349.7494431684 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\zh3615\Desktop\TS comp EX3extension\xxx\exotstots444.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996998 0.051342 -0.046574 0.034496 Ang= 8.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.965124764065E-02 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 1.0003 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 -0.000434500 -0.000788947 0.000030408 2 6 0.000413559 0.000387694 -0.000197799 3 6 0.000141722 0.000571449 -0.000420172 4 6 0.000091102 -0.000006336 0.000662932 5 1 -0.000022050 -0.000014138 0.000042677 6 1 -0.000025011 -0.000033262 0.000012953 7 1 0.000303999 -0.000023145 -0.000099011 8 1 -0.000194114 0.000038738 0.000304715 9 8 -0.000470575 -0.000320753 -0.000316511 10 8 0.000191545 0.000265086 -0.000194842 11 16 0.000041229 0.000294815 0.000232463 12 6 0.000183699 0.000103866 -0.000172315 13 6 -0.000084229 -0.000550173 0.000134781 14 6 0.000344130 0.000251886 -0.000171798 15 1 -0.000010387 -0.000001312 0.000011382 16 1 0.000008670 0.000045749 -0.000005945 17 6 -0.000455326 -0.000239999 0.000169496 18 1 -0.000026816 0.000004293 -0.000013557 19 1 0.000003354 0.000014488 -0.000009859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788947 RMS 0.000265098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000832310 RMS 0.000248340 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06345 0.00133 0.01013 0.01129 0.01399 Eigenvalues --- 0.01665 0.01831 0.01933 0.01945 0.02116 Eigenvalues --- 0.02458 0.02868 0.04288 0.04416 0.04709 Eigenvalues --- 0.04920 0.06855 0.07770 0.08404 0.08539 Eigenvalues --- 0.08602 0.10191 0.10446 0.10686 0.10809 Eigenvalues --- 0.10919 0.13912 0.14515 0.14863 0.15941 Eigenvalues --- 0.18055 0.19657 0.26019 0.26357 0.26850 Eigenvalues --- 0.26905 0.27209 0.27936 0.28023 0.28068 Eigenvalues --- 0.28908 0.36874 0.37511 0.39192 0.45671 Eigenvalues --- 0.50639 0.57286 0.61631 0.74737 0.75787 Eigenvalues --- 0.77836 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D2 D17 1 -0.78239 0.19781 -0.18150 0.17734 -0.17264 D22 D4 R2 R6 D18 1 0.15490 0.15236 -0.15150 0.14516 -0.13577 RFO step: Lambda0=1.782220097D-06 Lambda=-3.69815050D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10017344 RMS(Int)= 0.00210132 Iteration 2 RMS(Cart)= 0.00377258 RMS(Int)= 0.00042416 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00042415 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62237 0.00037 0.00000 -0.00116 -0.00089 2.62148 R2 2.66410 -0.00044 0.00000 0.00070 0.00114 2.66523 R3 2.06045 0.00003 0.00000 0.00013 0.00013 2.06057 R4 2.06037 0.00012 0.00000 0.00068 0.00068 2.06105 R5 2.79710 0.00010 0.00000 -0.00207 -0.00222 2.79487 R6 2.63225 0.00064 0.00000 -0.00105 -0.00091 2.63134 R7 2.06324 0.00000 0.00000 -0.00045 -0.00045 2.06279 R8 3.62851 -0.00006 0.00000 0.00796 0.00796 3.63647 R9 2.81128 -0.00023 0.00000 -0.00107 -0.00128 2.81001 R10 2.04939 0.00003 0.00000 0.00038 0.00038 2.04977 R11 2.78238 0.00050 0.00000 -0.00323 -0.00323 2.77915 R12 2.69648 0.00033 0.00000 -0.00136 -0.00136 2.69511 R13 2.81010 0.00023 0.00000 0.00020 -0.00024 2.80986 R14 2.53240 0.00013 0.00000 0.00000 0.00000 2.53240 R15 2.53373 0.00015 0.00000 0.00217 0.00217 2.53590 R16 2.04081 0.00000 0.00000 0.00021 0.00021 2.04102 R17 2.04004 0.00002 0.00000 0.00019 0.00019 2.04023 R18 2.04404 0.00001 0.00000 -0.00028 -0.00028 2.04377 R19 2.04227 0.00000 0.00000 -0.00027 -0.00027 2.04200 A1 2.08802 -0.00022 0.00000 0.00074 0.00032 2.08834 A2 2.10392 0.00009 0.00000 -0.00068 -0.00048 2.10343 A3 2.08415 0.00011 0.00000 -0.00052 -0.00030 2.08385 A4 2.10473 0.00005 0.00000 -0.00516 -0.00468 2.10005 A5 2.08012 -0.00013 0.00000 0.00949 0.00842 2.08855 A6 2.02988 0.00002 0.00000 -0.00222 -0.00168 2.02821 A7 2.10901 -0.00021 0.00000 0.00224 0.00270 2.11170 A8 1.66679 0.00083 0.00000 0.01373 0.01379 1.68058 A9 2.09424 -0.00009 0.00000 -0.01017 -0.01109 2.08315 A10 1.68064 -0.00035 0.00000 -0.02652 -0.02657 1.65407 A11 2.04275 0.00026 0.00000 0.00672 0.00720 2.04995 A12 1.61866 -0.00037 0.00000 0.01668 0.01677 1.63544 A13 2.05936 0.00031 0.00000 0.00124 0.00071 2.06007 A14 2.10165 -0.00017 0.00000 -0.00100 -0.00073 2.10092 A15 2.11036 -0.00013 0.00000 0.00029 0.00054 2.11090 A16 2.09023 0.00062 0.00000 0.00444 0.00444 2.09468 A17 2.27557 -0.00013 0.00000 0.00662 0.00662 2.28219 A18 2.01065 -0.00027 0.00000 -0.00068 -0.00274 2.00791 A19 2.10938 -0.00008 0.00000 -0.00533 -0.00448 2.10490 A20 2.16311 0.00035 0.00000 0.00626 0.00709 2.17020 A21 2.00882 0.00032 0.00000 0.00702 0.00503 2.01385 A22 2.11987 -0.00033 0.00000 -0.00384 -0.00299 2.11687 A23 2.15408 0.00000 0.00000 -0.00248 -0.00163 2.15245 A24 2.15192 -0.00002 0.00000 0.00003 0.00003 2.15194 A25 2.15845 0.00004 0.00000 0.00105 0.00105 2.15949 A26 1.97279 -0.00002 0.00000 -0.00108 -0.00108 1.97171 A27 2.15359 0.00003 0.00000 0.00096 0.00096 2.15455 A28 2.15547 0.00000 0.00000 0.00004 0.00004 2.15551 A29 1.97413 -0.00003 0.00000 -0.00100 -0.00100 1.97312 D1 -3.04173 -0.00005 0.00000 -0.00383 -0.00401 -3.04574 D2 0.50310 0.00012 0.00000 -0.00931 -0.00953 0.49357 D3 -0.02861 -0.00015 0.00000 -0.00807 -0.00813 -0.03674 D4 -2.76696 0.00002 0.00000 -0.01355 -0.01366 -2.78062 D5 0.03756 -0.00024 0.00000 -0.02927 -0.02926 0.00830 D6 3.01613 -0.00017 0.00000 -0.02568 -0.02560 2.99053 D7 -2.97704 -0.00014 0.00000 -0.02506 -0.02516 -3.00220 D8 0.00153 -0.00006 0.00000 -0.02147 -0.02151 -0.01997 D9 -0.54282 0.00009 0.00000 0.09068 0.09072 -0.45210 D10 2.56848 0.00006 0.00000 0.11570 0.11574 2.68421 D11 2.98511 0.00024 0.00000 0.08625 0.08622 3.07133 D12 -0.18678 0.00021 0.00000 0.11127 0.11124 -0.07554 D13 2.91885 0.00003 0.00000 -0.00803 -0.00798 2.91087 D14 -0.05887 -0.00004 0.00000 -0.01151 -0.01153 -0.07040 D15 1.16122 -0.00003 0.00000 0.01429 0.01429 1.17551 D16 -1.81650 -0.00010 0.00000 0.01081 0.01074 -1.80576 D17 -0.52088 -0.00008 0.00000 -0.01164 -0.01139 -0.53227 D18 2.78459 -0.00015 0.00000 -0.01512 -0.01495 2.76964 D19 -1.13770 -0.00037 0.00000 0.01168 0.01197 -1.12573 D20 3.01761 -0.00024 0.00000 0.01162 0.01159 3.02920 D21 0.96522 -0.00042 0.00000 0.00528 0.00502 0.97024 D22 0.44613 0.00027 0.00000 0.09241 0.09221 0.53834 D23 -2.70489 0.00035 0.00000 0.12122 0.12094 -2.58395 D24 -2.98255 0.00009 0.00000 0.08833 0.08830 -2.89426 D25 0.14961 0.00017 0.00000 0.11713 0.11703 0.26665 D26 -1.26355 -0.00047 0.00000 0.06794 0.06799 -1.19556 D27 1.86862 -0.00039 0.00000 0.09674 0.09672 1.96535 D28 -1.81662 -0.00039 0.00000 -0.04379 -0.04379 -1.86040 D29 0.07619 -0.00035 0.00000 -0.12567 -0.12565 -0.04946 D30 -3.03444 -0.00032 0.00000 -0.15122 -0.15122 3.09753 D31 -3.05565 -0.00044 0.00000 -0.15540 -0.15553 3.07200 D32 0.11691 -0.00040 0.00000 -0.18095 -0.18110 -0.06419 D33 -3.14113 -0.00005 0.00000 -0.02781 -0.02786 3.11420 D34 -0.00242 -0.00005 0.00000 -0.02619 -0.02624 -0.02866 D35 -0.00982 0.00003 0.00000 0.00356 0.00361 -0.00621 D36 3.12890 0.00003 0.00000 0.00518 0.00523 3.13412 D37 0.03276 0.00000 0.00000 -0.02107 -0.02099 0.01177 D38 -3.11805 -0.00001 0.00000 -0.02144 -0.02136 -3.13941 D39 3.14148 -0.00003 0.00000 0.00624 0.00617 -3.13554 D40 -0.00933 -0.00003 0.00000 0.00587 0.00580 -0.00353 Item Value Threshold Converged? Maximum Force 0.000832 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.295857 0.001800 NO RMS Displacement 0.100280 0.001200 NO Predicted change in Energy=-2.217241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097702 -1.318526 1.585832 2 6 0 0.227052 0.058609 1.480179 3 6 0 -0.949079 -1.339287 -0.577010 4 6 0 -0.508259 -2.044771 0.539624 5 1 0 0.567813 -1.857299 2.409064 6 1 0 -0.491183 -3.129323 0.543219 7 1 0 -1.225652 -1.858283 -1.496627 8 1 0 0.772372 0.620340 2.239539 9 8 0 0.795981 -0.823488 -1.202948 10 8 0 1.973459 1.444537 -0.566311 11 16 0 1.634556 0.070434 -0.390205 12 6 0 -1.412275 0.064545 -0.416241 13 6 0 -0.747553 0.825692 0.674502 14 6 0 -1.002362 2.117538 0.933359 15 1 0 -0.515276 2.671450 1.722321 16 1 0 -1.706395 2.713783 0.372595 17 6 0 -2.377350 0.558907 -1.203692 18 1 0 -2.765947 1.563925 -1.110918 19 1 0 -2.846712 -0.004636 -1.997274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387226 0.000000 3 C 2.402929 2.751259 0.000000 4 C 1.410380 2.418581 1.392445 0.000000 5 H 1.090409 2.156304 3.389091 2.165152 0.000000 6 H 2.170902 3.399511 2.160743 1.084693 2.494173 7 H 3.397669 3.827036 1.091579 2.166968 4.297783 8 H 2.154464 1.090662 3.838813 3.410652 2.491842 9 O 2.917181 2.881136 1.924339 2.495823 3.763968 10 O 3.972996 3.026360 4.036213 4.422362 4.661632 11 S 2.862840 2.340843 2.949132 3.151243 3.562303 12 C 2.863775 2.506758 1.486991 2.485988 3.949250 13 C 2.478437 1.478982 2.508790 2.883576 3.455045 14 C 3.666387 2.459605 3.772757 4.209986 4.521336 15 H 4.039094 2.727017 4.643396 4.862259 4.706832 16 H 4.581073 3.466253 4.231153 4.909915 5.496728 17 C 4.175174 3.773112 2.456792 3.648533 5.250147 18 H 4.876625 4.235305 3.466224 4.565537 5.933717 19 H 4.820221 4.641627 2.720193 4.008287 5.874279 6 7 8 9 10 6 H 0.000000 7 H 2.513157 0.000000 8 H 4.305119 4.908626 0.000000 9 O 3.165875 2.289989 3.733083 0.000000 10 O 5.312788 4.691313 3.161439 2.633571 0.000000 11 S 3.953289 3.622832 2.821579 1.470665 1.426193 12 C 3.459735 2.213443 3.483498 2.506771 3.659247 13 C 3.965490 3.485126 2.191274 2.937194 3.053930 14 C 5.286120 4.664959 2.664092 4.055549 3.399625 15 H 5.919446 5.602209 2.476409 4.742487 3.596798 16 H 5.970574 4.962751 3.743297 4.610478 4.004230 17 C 4.495817 2.693516 4.666944 3.461364 4.485547 18 H 5.471499 3.772637 4.963428 4.289002 4.772088 19 H 4.665435 2.512865 5.607044 3.817156 5.232762 11 12 13 14 15 11 S 0.000000 12 C 3.046948 0.000000 13 C 2.716332 1.486916 0.000000 14 C 3.591071 2.490829 1.341939 0.000000 15 H 3.981185 3.489128 2.135112 1.080062 0.000000 16 H 4.327946 2.779790 2.139022 1.079642 1.800644 17 C 4.122591 1.340091 2.501005 2.981092 4.060999 18 H 4.702592 2.136152 2.794034 2.756046 3.784096 19 H 4.761310 2.135898 3.497756 4.061263 5.141247 16 17 18 19 16 H 0.000000 17 C 2.752881 0.000000 18 H 2.155374 1.081515 0.000000 19 H 3.782381 1.080580 1.803478 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 0.108136 -1.331438 1.573242 2 6 0 0.261255 0.043471 1.470406 3 6 0 -0.988398 -1.322315 -0.564888 4 6 0 -0.535505 -2.041202 0.538286 5 1 0 0.586727 -1.882840 2.383117 6 1 0 -0.539035 -3.125888 0.536934 7 1 0 -1.295929 -1.831705 -1.480034 8 1 0 0.834537 0.591233 2.219304 9 8 0 0.751298 -0.836813 -1.228835 10 8 0 1.986165 1.405495 -0.610082 11 16 0 1.625268 0.037266 -0.431955 12 6 0 -1.420913 0.089289 -0.387563 13 6 0 -0.716847 0.832628 0.690703 14 6 0 -0.940944 2.127861 0.960801 15 1 0 -0.425337 2.668772 1.740607 16 1 0 -1.646210 2.739945 0.418971 17 6 0 -2.394269 0.605512 -1.150410 18 1 0 -2.761391 1.617279 -1.044459 19 1 0 -2.892449 0.054657 -1.935285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2960023 1.0995545 0.9325695 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 349.3510406476 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\zh3615\Desktop\TS comp EX3extension\xxx\exotstots444.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996781 -0.006393 -0.009959 0.079288 Ang= -9.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.961492943293E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 1.0003 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 0.001398130 0.001894726 -0.000340851 2 6 -0.001655763 -0.000866275 0.001119974 3 6 -0.000240513 -0.001447425 0.000872090 4 6 -0.000373248 -0.000043946 -0.001580067 5 1 0.000058198 0.000026579 -0.000111594 6 1 0.000025301 0.000087265 -0.000003250 7 1 -0.000465250 0.000081980 0.000085538 8 1 0.000449571 -0.000115838 -0.000616388 9 8 0.001006856 0.000998507 0.000862505 10 8 -0.000415682 -0.000683038 0.000423632 11 16 0.000047253 -0.000873541 -0.000498028 12 6 -0.000071490 -0.000011492 -0.000091271 13 6 0.000267666 0.001178119 -0.000408619 14 6 -0.000412033 -0.000368502 -0.000012971 15 1 0.000009242 -0.000004961 -0.000014712 16 1 0.000000683 -0.000098991 -0.000003394 17 6 0.000295101 0.000294220 0.000271163 18 1 0.000054812 -0.000022694 0.000043008 19 1 0.000021165 -0.000024693 0.000003236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001894726 RMS 0.000643534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002137994 RMS 0.000593408 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06446 0.00209 0.00966 0.01099 0.01365 Eigenvalues --- 0.01659 0.01843 0.01938 0.01946 0.02126 Eigenvalues --- 0.02458 0.02865 0.04277 0.04413 0.04705 Eigenvalues --- 0.04925 0.06916 0.07775 0.08398 0.08539 Eigenvalues --- 0.08602 0.10191 0.10453 0.10686 0.10810 Eigenvalues --- 0.10923 0.13911 0.14644 0.14881 0.15983 Eigenvalues --- 0.18122 0.19981 0.26025 0.26373 0.26850 Eigenvalues --- 0.26906 0.27218 0.27936 0.28025 0.28071 Eigenvalues --- 0.29008 0.36895 0.37515 0.39230 0.45693 Eigenvalues --- 0.50643 0.57316 0.61659 0.74854 0.75821 Eigenvalues --- 0.77928 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D2 D17 1 0.78325 -0.19560 0.18608 -0.17861 0.17466 D22 D4 R2 R6 D10 1 -0.15272 -0.15171 0.15018 -0.14359 0.14261 RFO step: Lambda0=1.382896269D-05 Lambda=-1.69692654D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02791572 RMS(Int)= 0.00016622 Iteration 2 RMS(Cart)= 0.00029812 RMS(Int)= 0.00002816 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62148 -0.00087 0.00000 0.00015 0.00017 2.62165 R2 2.66523 0.00115 0.00000 -0.00089 -0.00086 2.66437 R3 2.06057 -0.00007 0.00000 0.00003 0.00003 2.06061 R4 2.06105 -0.00026 0.00000 -0.00043 -0.00043 2.06062 R5 2.79487 -0.00025 0.00000 0.00076 0.00076 2.79563 R6 2.63134 -0.00151 0.00000 0.00107 0.00107 2.63241 R7 2.06279 0.00001 0.00000 0.00027 0.00027 2.06306 R8 3.63647 0.00017 0.00000 -0.01461 -0.01461 3.62186 R9 2.81001 0.00062 0.00000 0.00152 0.00151 2.81151 R10 2.04977 -0.00009 0.00000 -0.00054 -0.00054 2.04923 R11 2.77915 -0.00120 0.00000 0.00195 0.00195 2.78110 R12 2.69511 -0.00081 0.00000 0.00019 0.00019 2.69530 R13 2.80986 -0.00054 0.00000 0.00012 0.00010 2.80996 R14 2.53240 -0.00036 0.00000 -0.00029 -0.00029 2.53211 R15 2.53590 -0.00038 0.00000 -0.00107 -0.00107 2.53483 R16 2.04102 -0.00001 0.00000 -0.00004 -0.00004 2.04098 R17 2.04023 -0.00005 0.00000 -0.00009 -0.00009 2.04014 R18 2.04377 -0.00004 0.00000 0.00007 0.00007 2.04384 R19 2.04200 0.00000 0.00000 0.00008 0.00008 2.04208 A1 2.08834 0.00058 0.00000 0.00131 0.00128 2.08962 A2 2.10343 -0.00024 0.00000 -0.00050 -0.00049 2.10295 A3 2.08385 -0.00030 0.00000 -0.00039 -0.00038 2.08347 A4 2.10005 -0.00009 0.00000 0.00186 0.00188 2.10192 A5 2.08855 0.00033 0.00000 0.00002 -0.00006 2.08849 A6 2.02821 -0.00001 0.00000 0.00072 0.00074 2.02895 A7 2.11170 0.00056 0.00000 -0.00013 -0.00009 2.11162 A8 1.68058 -0.00214 0.00000 -0.00826 -0.00827 1.67231 A9 2.08315 0.00019 0.00000 0.00306 0.00299 2.08614 A10 1.65407 0.00077 0.00000 0.01447 0.01448 1.66854 A11 2.04995 -0.00067 0.00000 -0.00436 -0.00434 2.04560 A12 1.63544 0.00114 0.00000 -0.00130 -0.00128 1.63416 A13 2.06007 -0.00076 0.00000 -0.00147 -0.00153 2.05855 A14 2.10092 0.00042 0.00000 0.00091 0.00094 2.10186 A15 2.11090 0.00031 0.00000 0.00025 0.00027 2.11117 A16 2.09468 -0.00116 0.00000 0.00182 0.00182 2.09650 A17 2.28219 0.00039 0.00000 -0.00091 -0.00091 2.28128 A18 2.00791 0.00068 0.00000 0.00228 0.00215 2.01006 A19 2.10490 0.00017 0.00000 0.00183 0.00189 2.10679 A20 2.17020 -0.00085 0.00000 -0.00400 -0.00394 2.16626 A21 2.01385 -0.00068 0.00000 -0.00220 -0.00232 2.01153 A22 2.11687 0.00077 0.00000 0.00220 0.00224 2.11911 A23 2.15245 -0.00009 0.00000 -0.00004 0.00000 2.15245 A24 2.15194 0.00005 0.00000 0.00001 0.00001 2.15196 A25 2.15949 -0.00011 0.00000 -0.00067 -0.00067 2.15882 A26 1.97171 0.00006 0.00000 0.00066 0.00066 1.97237 A27 2.15455 -0.00006 0.00000 -0.00058 -0.00058 2.15397 A28 2.15551 0.00000 0.00000 0.00011 0.00011 2.15563 A29 1.97312 0.00007 0.00000 0.00046 0.00046 1.97358 D1 -3.04574 0.00011 0.00000 0.00421 0.00420 -3.04154 D2 0.49357 -0.00053 0.00000 -0.00337 -0.00338 0.49018 D3 -0.03674 0.00046 0.00000 0.00785 0.00785 -0.02889 D4 -2.78062 -0.00018 0.00000 0.00027 0.00026 -2.78035 D5 0.00830 0.00063 0.00000 0.01351 0.01351 0.02181 D6 2.99053 0.00050 0.00000 0.01133 0.01133 3.00185 D7 -3.00220 0.00028 0.00000 0.00992 0.00992 -2.99228 D8 -0.01997 0.00016 0.00000 0.00774 0.00773 -0.01224 D9 -0.45210 0.00015 0.00000 -0.01996 -0.01995 -0.47205 D10 2.68421 0.00025 0.00000 -0.02916 -0.02916 2.65505 D11 3.07133 -0.00044 0.00000 -0.02750 -0.02749 3.04384 D12 -0.07554 -0.00035 0.00000 -0.03670 -0.03670 -0.11225 D13 2.91087 -0.00003 0.00000 0.00636 0.00636 2.91723 D14 -0.07040 0.00008 0.00000 0.00850 0.00850 -0.06191 D15 1.17551 0.00027 0.00000 -0.00558 -0.00559 1.16992 D16 -1.80576 0.00039 0.00000 -0.00345 -0.00346 -1.80922 D17 -0.53227 0.00016 0.00000 0.00016 0.00017 -0.53210 D18 2.76964 0.00028 0.00000 0.00230 0.00231 2.77195 D19 -1.12573 0.00112 0.00000 0.00568 0.00569 -1.12005 D20 3.02920 0.00076 0.00000 0.00456 0.00458 3.03377 D21 0.97024 0.00120 0.00000 0.00743 0.00740 0.97764 D22 0.53834 -0.00041 0.00000 -0.02322 -0.02324 0.51509 D23 -2.58395 -0.00045 0.00000 -0.02974 -0.02978 -2.61373 D24 -2.89426 -0.00002 0.00000 -0.02853 -0.02853 -2.92279 D25 0.26665 -0.00005 0.00000 -0.03506 -0.03507 0.23158 D26 -1.19556 0.00138 0.00000 -0.01338 -0.01338 -1.20894 D27 1.96535 0.00134 0.00000 -0.01990 -0.01992 1.94542 D28 -1.86040 0.00077 0.00000 0.01463 0.01463 -1.84577 D29 -0.04946 0.00050 0.00000 0.03172 0.03171 -0.01775 D30 3.09753 0.00041 0.00000 0.04112 0.04111 3.13864 D31 3.07200 0.00056 0.00000 0.03859 0.03857 3.11058 D32 -0.06419 0.00046 0.00000 0.04800 0.04797 -0.01621 D33 3.11420 0.00003 0.00000 0.00732 0.00731 3.12151 D34 -0.02866 0.00003 0.00000 0.00655 0.00655 -0.02211 D35 -0.00621 -0.00003 0.00000 0.00008 0.00009 -0.00612 D36 3.13412 -0.00003 0.00000 -0.00069 -0.00068 3.13344 D37 0.01177 -0.00004 0.00000 0.00721 0.00722 0.01899 D38 -3.13941 -0.00003 0.00000 0.00652 0.00653 -3.13289 D39 -3.13554 0.00006 0.00000 -0.00275 -0.00276 -3.13829 D40 -0.00353 0.00007 0.00000 -0.00344 -0.00345 -0.00698 Item Value Threshold Converged? Maximum Force 0.002138 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.087659 0.001800 NO RMS Displacement 0.027891 0.001200 NO Predicted change in Energy=-7.924112D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115481 -1.309883 1.578962 2 6 0 0.238731 0.067478 1.467902 3 6 0 -0.957587 -1.341238 -0.569703 4 6 0 -0.507923 -2.041452 0.547430 5 1 0 0.600358 -1.844640 2.396249 6 1 0 -0.496541 -3.125740 0.558877 7 1 0 -1.254705 -1.865890 -1.479824 8 1 0 0.799713 0.633592 2.212118 9 8 0 0.782510 -0.843497 -1.200337 10 8 0 1.973058 1.418579 -0.564867 11 16 0 1.634875 0.043696 -0.392716 12 6 0 -1.409737 0.068107 -0.418646 13 6 0 -0.751335 0.829605 0.675748 14 6 0 -1.032198 2.111353 0.954170 15 1 0 -0.551563 2.664905 1.747302 16 1 0 -1.752782 2.699282 0.405878 17 6 0 -2.356242 0.572891 -1.221609 18 1 0 -2.730066 1.584415 -1.138946 19 1 0 -2.823155 0.012586 -2.018978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387316 0.000000 3 C 2.401920 2.750907 0.000000 4 C 1.409924 2.419162 1.393012 0.000000 5 H 1.090426 2.156107 3.387843 2.164522 0.000000 6 H 2.170825 3.400528 2.161181 1.084408 2.494061 7 H 3.397458 3.828492 1.091723 2.167547 4.297168 8 H 2.155494 1.090433 3.837524 3.411299 2.493046 9 O 2.896022 2.871423 1.916608 2.480928 3.737767 10 O 3.935873 2.994247 4.025580 4.400487 4.615313 11 S 2.833416 2.326303 2.944525 3.134214 3.523403 12 C 2.866284 2.505296 1.487787 2.489339 3.952558 13 C 2.478825 1.479384 2.511225 2.884213 3.455255 14 C 3.662292 2.461017 3.774671 4.205483 4.516050 15 H 4.033885 2.729333 4.645703 4.857097 4.699367 16 H 4.576017 3.467046 4.232008 4.903495 5.490543 17 C 4.182995 3.771312 2.458680 3.657946 5.260688 18 H 4.884784 4.232081 3.467732 4.574789 5.945397 19 H 4.830080 4.640742 2.722789 4.020674 5.887610 6 7 8 9 10 6 H 0.000000 7 H 2.513630 0.000000 8 H 4.306513 4.909020 0.000000 9 O 3.152688 2.296442 3.718459 0.000000 10 O 5.292689 4.695033 3.115220 2.634049 0.000000 11 S 3.936215 3.630150 2.798328 1.471695 1.426291 12 C 3.462678 2.211443 3.481718 2.499602 3.645333 13 C 3.965266 3.487917 2.191941 2.944766 3.050956 14 C 5.279235 4.668222 2.668728 4.082426 3.437874 15 H 5.911595 5.606858 2.483593 4.772548 3.643236 16 H 5.960908 4.964348 3.747641 4.643158 4.057639 17 C 4.506494 2.688441 4.664142 3.443599 4.459747 18 H 5.482408 3.767956 4.959136 4.270447 4.740933 19 H 4.680551 2.505872 5.604730 3.795243 5.205278 11 12 13 14 15 11 S 0.000000 12 C 3.044819 0.000000 13 C 2.730067 1.486967 0.000000 14 C 3.633536 2.490384 1.341372 0.000000 15 H 4.028762 3.488718 2.134587 1.080041 0.000000 16 H 4.377911 2.778597 2.138087 1.079595 1.800979 17 C 4.110490 1.339936 2.498318 2.975562 4.055591 18 H 4.688644 2.135718 2.788947 2.746189 3.774091 19 H 4.745495 2.135859 3.495927 4.056101 5.136126 16 17 18 19 16 H 0.000000 17 C 2.744889 0.000000 18 H 2.141143 1.081553 0.000000 19 H 3.774117 1.080624 1.803821 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 0.217537 -1.281180 1.585702 2 6 0 0.270782 0.099074 1.456435 3 6 0 -0.905444 -1.390666 -0.534710 4 6 0 -0.394773 -2.054605 0.578341 5 1 0 0.747908 -1.781824 2.396314 6 1 0 -0.330320 -3.136850 0.601413 7 1 0 -1.199034 -1.940154 -1.431218 8 1 0 0.821729 0.700721 2.179983 9 8 0 0.792250 -0.817001 -1.214510 10 8 0 1.886544 1.507644 -0.634201 11 16 0 1.620072 0.120204 -0.438467 12 6 0 -1.421826 -0.003124 -0.387783 13 6 0 -0.774476 0.802654 0.681203 14 6 0 -1.110470 2.072604 0.952525 15 1 0 -0.637932 2.658413 1.727137 16 1 0 -1.872147 2.618224 0.416173 17 6 0 -2.411325 0.445411 -1.172091 18 1 0 -2.831812 1.438585 -1.091138 19 1 0 -2.869937 -0.146530 -1.951211 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2966827 1.1014874 0.9356371 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 349.5558791779 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\zh3615\Desktop\TS comp EX3extension\xxx\exotstots444.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999445 0.008533 -0.001052 -0.032179 Ang= 3.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.953608004517E-02 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0003 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 -0.000084547 -0.000042089 0.000065981 2 6 0.000032892 -0.000026470 -0.000097912 3 6 0.000086029 0.000055450 -0.000032368 4 6 -0.000019062 0.000018980 0.000050369 5 1 0.000008888 -0.000000645 0.000004958 6 1 -0.000028504 -0.000006992 0.000011598 7 1 0.000004960 -0.000018694 0.000013433 8 1 0.000014747 0.000006857 -0.000017043 9 8 -0.000040989 0.000036668 -0.000038400 10 8 -0.000007537 0.000021777 -0.000001348 11 16 -0.000030426 0.000018260 0.000018611 12 6 0.000055798 -0.000055168 0.000036435 13 6 0.000043437 -0.000033023 -0.000021023 14 6 -0.000012193 0.000017208 0.000053783 15 1 0.000000392 -0.000000238 0.000000958 16 1 -0.000000562 0.000006944 -0.000002532 17 6 -0.000015141 -0.000006049 -0.000041834 18 1 -0.000006348 0.000004818 -0.000002459 19 1 -0.000001834 0.000002406 -0.000001208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097912 RMS 0.000033682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176673 RMS 0.000042841 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06955 0.00186 0.01013 0.01112 0.01385 Eigenvalues --- 0.01656 0.01834 0.01936 0.01947 0.02139 Eigenvalues --- 0.02469 0.02857 0.04269 0.04415 0.04693 Eigenvalues --- 0.04937 0.06913 0.07775 0.08408 0.08540 Eigenvalues --- 0.08602 0.10195 0.10456 0.10686 0.10811 Eigenvalues --- 0.10926 0.13913 0.14751 0.14887 0.15982 Eigenvalues --- 0.18139 0.20337 0.26024 0.26391 0.26851 Eigenvalues --- 0.26907 0.27224 0.27936 0.28026 0.28073 Eigenvalues --- 0.29174 0.36904 0.37517 0.39250 0.45696 Eigenvalues --- 0.50659 0.57334 0.61760 0.75040 0.75901 Eigenvalues --- 0.78148 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D2 D17 1 0.77608 -0.20190 0.19055 -0.18238 0.17061 D4 R2 D22 R6 D10 1 -0.15630 0.15465 -0.14792 -0.14661 0.14397 RFO step: Lambda0=1.272410823D-07 Lambda=-1.76659839D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00480252 RMS(Int)= 0.00000466 Iteration 2 RMS(Cart)= 0.00000821 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62165 -0.00001 0.00000 -0.00019 -0.00019 2.62146 R2 2.66437 -0.00006 0.00000 0.00022 0.00022 2.66459 R3 2.06061 0.00001 0.00000 -0.00001 -0.00001 2.06060 R4 2.06062 0.00000 0.00000 0.00001 0.00001 2.06063 R5 2.79563 -0.00002 0.00000 0.00006 0.00006 2.79569 R6 2.63241 0.00004 0.00000 -0.00035 -0.00035 2.63207 R7 2.06306 0.00000 0.00000 -0.00003 -0.00003 2.06303 R8 3.62186 -0.00004 0.00000 0.00296 0.00296 3.62483 R9 2.81151 -0.00007 0.00000 -0.00022 -0.00022 2.81129 R10 2.04923 0.00001 0.00000 0.00008 0.00008 2.04931 R11 2.78110 0.00001 0.00000 -0.00040 -0.00040 2.78070 R12 2.69530 0.00002 0.00000 0.00004 0.00004 2.69534 R13 2.80996 0.00001 0.00000 0.00003 0.00003 2.80999 R14 2.53211 0.00004 0.00000 0.00010 0.00010 2.53221 R15 2.53483 0.00004 0.00000 0.00001 0.00001 2.53483 R16 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04097 R17 2.04014 0.00001 0.00000 0.00001 0.00001 2.04015 R18 2.04384 0.00001 0.00000 0.00002 0.00002 2.04386 R19 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 A1 2.08962 -0.00005 0.00000 -0.00038 -0.00038 2.08924 A2 2.10295 0.00002 0.00000 0.00022 0.00023 2.10317 A3 2.08347 0.00003 0.00000 0.00009 0.00009 2.08357 A4 2.10192 -0.00001 0.00000 0.00025 0.00025 2.10218 A5 2.08849 0.00002 0.00000 -0.00063 -0.00063 2.08786 A6 2.02895 -0.00002 0.00000 0.00003 0.00003 2.02898 A7 2.11162 -0.00004 0.00000 -0.00035 -0.00035 2.11127 A8 1.67231 0.00016 0.00000 0.00132 0.00132 1.67363 A9 2.08614 0.00001 0.00000 0.00040 0.00040 2.08655 A10 1.66854 0.00002 0.00000 -0.00002 -0.00002 1.66852 A11 2.04560 0.00003 0.00000 0.00021 0.00021 2.04582 A12 1.63416 -0.00018 0.00000 -0.00224 -0.00224 1.63191 A13 2.05855 0.00002 0.00000 0.00025 0.00025 2.05880 A14 2.10186 -0.00002 0.00000 -0.00017 -0.00017 2.10169 A15 2.11117 -0.00001 0.00000 -0.00003 -0.00003 2.11114 A16 2.09650 -0.00013 0.00000 -0.00086 -0.00086 2.09565 A17 2.28128 -0.00002 0.00000 -0.00023 -0.00023 2.28105 A18 2.01006 -0.00003 0.00000 0.00002 0.00001 2.01007 A19 2.10679 -0.00001 0.00000 0.00000 0.00000 2.10678 A20 2.16626 0.00005 0.00000 0.00000 0.00000 2.16626 A21 2.01153 0.00001 0.00000 -0.00008 -0.00008 2.01145 A22 2.11911 -0.00005 0.00000 -0.00026 -0.00026 2.11885 A23 2.15245 0.00004 0.00000 0.00032 0.00032 2.15277 A24 2.15196 0.00000 0.00000 -0.00002 -0.00002 2.15193 A25 2.15882 0.00001 0.00000 0.00001 0.00001 2.15883 A26 1.97237 0.00000 0.00000 0.00001 0.00001 1.97238 A27 2.15397 0.00000 0.00000 0.00003 0.00003 2.15400 A28 2.15563 0.00000 0.00000 -0.00002 -0.00002 2.15561 A29 1.97358 -0.00001 0.00000 -0.00001 -0.00001 1.97357 D1 -3.04154 0.00003 0.00000 0.00061 0.00061 -3.04093 D2 0.49018 0.00006 0.00000 0.00163 0.00163 0.49182 D3 -0.02889 -0.00002 0.00000 0.00004 0.00003 -0.02886 D4 -2.78035 0.00001 0.00000 0.00106 0.00106 -2.77930 D5 0.02181 -0.00004 0.00000 0.00059 0.00059 0.02240 D6 3.00185 -0.00005 0.00000 0.00090 0.00090 3.00275 D7 -2.99228 0.00001 0.00000 0.00115 0.00115 -2.99113 D8 -0.01224 0.00000 0.00000 0.00146 0.00146 -0.01078 D9 -0.47205 -0.00003 0.00000 -0.00508 -0.00508 -0.47714 D10 2.65505 -0.00005 0.00000 -0.00647 -0.00647 2.64858 D11 3.04384 -0.00001 0.00000 -0.00416 -0.00416 3.03968 D12 -0.11225 -0.00002 0.00000 -0.00554 -0.00554 -0.11779 D13 2.91723 0.00000 0.00000 -0.00057 -0.00057 2.91666 D14 -0.06191 0.00001 0.00000 -0.00086 -0.00086 -0.06277 D15 1.16992 -0.00012 0.00000 -0.00129 -0.00129 1.16863 D16 -1.80922 -0.00011 0.00000 -0.00159 -0.00159 -1.81081 D17 -0.53210 -0.00001 0.00000 0.00047 0.00047 -0.53163 D18 2.77195 0.00000 0.00000 0.00018 0.00018 2.77213 D19 -1.12005 -0.00004 0.00000 -0.00059 -0.00058 -1.12063 D20 3.03377 -0.00003 0.00000 -0.00046 -0.00046 3.03331 D21 0.97764 -0.00004 0.00000 -0.00035 -0.00035 0.97729 D22 0.51509 0.00004 0.00000 -0.00397 -0.00397 0.51113 D23 -2.61373 0.00003 0.00000 -0.00495 -0.00495 -2.61867 D24 -2.92279 0.00001 0.00000 -0.00306 -0.00306 -2.92585 D25 0.23158 0.00000 0.00000 -0.00404 -0.00404 0.22753 D26 -1.20894 -0.00005 0.00000 -0.00425 -0.00425 -1.21319 D27 1.94542 -0.00006 0.00000 -0.00523 -0.00523 1.94020 D28 -1.84577 0.00002 0.00000 0.00124 0.00124 -1.84453 D29 -0.01775 -0.00003 0.00000 0.00591 0.00591 -0.01184 D30 3.13864 -0.00001 0.00000 0.00733 0.00733 -3.13721 D31 3.11058 -0.00001 0.00000 0.00692 0.00692 3.11750 D32 -0.01621 0.00000 0.00000 0.00834 0.00834 -0.00787 D33 3.12151 0.00000 0.00000 0.00095 0.00095 3.12246 D34 -0.02211 0.00001 0.00000 0.00088 0.00088 -0.02123 D35 -0.00612 -0.00001 0.00000 -0.00012 -0.00012 -0.00624 D36 3.13344 -0.00001 0.00000 -0.00019 -0.00019 3.13325 D37 0.01899 0.00001 0.00000 0.00105 0.00105 0.02004 D38 -3.13289 0.00000 0.00000 0.00103 0.00103 -3.13186 D39 -3.13829 -0.00001 0.00000 -0.00045 -0.00045 -3.13874 D40 -0.00698 -0.00001 0.00000 -0.00047 -0.00047 -0.00745 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.014468 0.001800 NO RMS Displacement 0.004803 0.001200 NO Predicted change in Energy=-8.196667D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116480 -1.309287 1.579856 2 6 0 0.240971 0.067687 1.466660 3 6 0 -0.959279 -1.342214 -0.567580 4 6 0 -0.509390 -2.041277 0.549955 5 1 0 0.602404 -1.843661 2.396767 6 1 0 -0.499918 -3.125604 0.563152 7 1 0 -1.257716 -1.868129 -1.476522 8 1 0 0.804100 0.634444 2.208770 9 8 0 0.781075 -0.844436 -1.202232 10 8 0 1.968950 1.419744 -0.570567 11 16 0 1.633270 0.044446 -0.396677 12 6 0 -1.408605 0.068162 -0.418887 13 6 0 -0.751171 0.829183 0.676444 14 6 0 -1.035435 2.109375 0.958563 15 1 0 -0.555602 2.662164 1.752704 16 1 0 -1.758227 2.696712 0.412535 17 6 0 -2.351259 0.574694 -1.225359 18 1 0 -2.722410 1.587405 -1.145115 19 1 0 -2.817345 0.014740 -2.023459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387217 0.000000 3 C 2.402046 2.750738 0.000000 4 C 1.410043 2.418910 1.392829 0.000000 5 H 1.090422 2.156150 3.387869 2.164683 0.000000 6 H 2.170861 3.400346 2.161029 1.084448 2.494120 7 H 3.397377 3.828286 1.091708 2.167160 4.296861 8 H 2.155561 1.090437 3.837291 3.411218 2.493396 9 O 2.897894 2.871701 1.918176 2.483524 3.739408 10 O 3.937459 2.994038 4.025289 4.401864 4.617611 11 S 2.835477 2.326169 2.945055 3.136455 3.525757 12 C 2.866745 2.505273 1.487671 2.489372 3.953116 13 C 2.478312 1.479414 2.511150 2.883401 3.454818 14 C 3.660624 2.460867 3.774703 4.203760 4.514138 15 H 4.031624 2.729040 4.645613 4.855007 4.696621 16 H 4.574407 3.466950 4.232241 4.901736 5.488600 17 C 4.184299 3.771430 2.458621 3.658897 5.262353 18 H 4.886266 4.232321 3.467686 4.575812 5.947397 19 H 4.831590 4.640801 2.722741 4.021979 5.889544 6 7 8 9 10 6 H 0.000000 7 H 2.513120 0.000000 8 H 4.306562 4.908700 0.000000 9 O 3.156145 2.297793 3.717869 0.000000 10 O 5.295358 4.694916 3.114207 2.633735 0.000000 11 S 3.939667 3.630677 2.797137 1.471485 1.426311 12 C 3.462694 2.211466 3.481569 2.498232 3.641107 13 C 3.964379 3.488172 2.191989 2.945879 3.050059 14 C 5.277133 4.669002 2.668770 4.085798 3.440953 15 H 5.909009 5.607532 2.483633 4.776463 3.648912 16 H 5.958639 4.965563 3.747657 4.647069 4.060663 17 C 4.507598 2.688178 4.664023 3.438893 4.450514 18 H 5.483621 3.767741 4.959128 4.265152 4.729384 19 H 4.682177 2.505350 5.604521 3.789621 5.195532 11 12 13 14 15 11 S 0.000000 12 C 3.042049 0.000000 13 C 2.730011 1.486984 0.000000 14 C 3.636289 2.490617 1.341376 0.000000 15 H 4.032797 3.488878 2.134573 1.080035 0.000000 16 H 4.380821 2.778988 2.138100 1.079601 1.800987 17 C 4.104188 1.339989 2.498380 2.975929 4.055956 18 H 4.681114 2.135788 2.789043 2.746597 3.774588 19 H 4.738701 2.135897 3.495979 4.056495 5.136510 16 17 18 19 16 H 0.000000 17 C 2.745422 0.000000 18 H 2.141608 1.081562 0.000000 19 H 3.774754 1.080623 1.803822 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 0.216911 -1.283481 1.585499 2 6 0 0.270060 0.096741 1.456917 3 6 0 -0.903615 -1.391772 -0.536416 4 6 0 -0.394572 -2.056150 0.576890 5 1 0 0.747006 -1.784677 2.395944 6 1 0 -0.330779 -3.138478 0.599770 7 1 0 -1.195719 -1.941142 -1.433463 8 1 0 0.820695 0.698323 2.180763 9 8 0 0.795143 -0.814789 -1.215174 10 8 0 1.882526 1.511903 -0.631512 11 16 0 1.619777 0.123499 -0.437446 12 6 0 -1.419235 -0.003977 -0.390386 13 6 0 -0.776220 0.799924 0.682646 14 6 0 -1.117554 2.067261 0.959480 15 1 0 -0.648231 2.651294 1.737373 16 1 0 -1.880746 2.612378 0.424763 17 6 0 -2.403758 0.446859 -1.179709 18 1 0 -2.823031 1.440677 -1.100262 19 1 0 -2.859086 -0.143689 -1.961807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2951102 1.1017876 0.9367107 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 349.5567953461 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\zh3615\Desktop\TS comp EX3extension\xxx\exotstots444.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000873 0.000765 -0.000673 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.953544200502E-02 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 1.0003 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 0.000026609 0.000010655 -0.000016778 2 6 -0.000028388 0.000010636 0.000025151 3 6 -0.000045193 -0.000015996 0.000028924 4 6 0.000017721 -0.000005668 -0.000028610 5 1 -0.000001109 -0.000000485 -0.000001000 6 1 -0.000003672 0.000000253 0.000002633 7 1 0.000006899 0.000005798 -0.000007713 8 1 0.000004955 -0.000000760 0.000000649 9 8 0.000020309 0.000000793 0.000009205 10 8 0.000004347 -0.000004349 -0.000000886 11 16 0.000005436 -0.000013136 -0.000002854 12 6 0.000005893 0.000011417 -0.000008279 13 6 -0.000010516 0.000005004 -0.000006631 14 6 0.000002415 -0.000000162 0.000000571 15 1 -0.000000417 -0.000000032 -0.000000294 16 1 0.000000678 0.000000592 -0.000000971 17 6 -0.000006474 -0.000004470 0.000007165 18 1 -0.000000114 -0.000000235 -0.000000265 19 1 0.000000620 0.000000146 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045193 RMS 0.000012158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050931 RMS 0.000012501 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06811 0.00200 0.01002 0.01109 0.01264 Eigenvalues --- 0.01665 0.01834 0.01935 0.01945 0.02162 Eigenvalues --- 0.02457 0.02852 0.04258 0.04418 0.04690 Eigenvalues --- 0.04990 0.06917 0.07769 0.08455 0.08541 Eigenvalues --- 0.08605 0.10198 0.10455 0.10686 0.10811 Eigenvalues --- 0.10925 0.13918 0.14847 0.14939 0.15995 Eigenvalues --- 0.18188 0.20730 0.26025 0.26402 0.26851 Eigenvalues --- 0.26908 0.27230 0.27936 0.28030 0.28078 Eigenvalues --- 0.29399 0.36918 0.37514 0.39273 0.45704 Eigenvalues --- 0.50687 0.57359 0.61931 0.75234 0.76067 Eigenvalues --- 0.78594 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D2 D17 1 -0.77714 0.19890 -0.18805 0.18264 -0.17318 D4 D22 R2 R6 D10 1 0.15650 0.15332 -0.15209 0.14497 -0.14004 RFO step: Lambda0=1.560728460D-08 Lambda=-9.77303844D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00096647 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62146 0.00000 0.00000 0.00006 0.00006 2.62152 R2 2.66459 0.00002 0.00000 -0.00006 -0.00006 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R5 2.79569 0.00000 0.00000 -0.00001 -0.00001 2.79568 R6 2.63207 -0.00002 0.00000 0.00007 0.00007 2.63214 R7 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R8 3.62483 0.00002 0.00000 -0.00060 -0.00060 3.62423 R9 2.81129 0.00001 0.00000 0.00003 0.00003 2.81132 R10 2.04931 0.00000 0.00000 -0.00002 -0.00002 2.04929 R11 2.78070 -0.00001 0.00000 0.00008 0.00008 2.78079 R12 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R13 2.80999 0.00000 0.00000 -0.00002 -0.00002 2.80997 R14 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53220 R15 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 A1 2.08924 0.00001 0.00000 0.00006 0.00006 2.08930 A2 2.10317 0.00000 0.00000 -0.00004 -0.00004 2.10313 A3 2.08357 -0.00001 0.00000 -0.00001 -0.00001 2.08356 A4 2.10218 0.00000 0.00000 -0.00005 -0.00005 2.10213 A5 2.08786 0.00000 0.00000 0.00012 0.00012 2.08798 A6 2.02898 0.00000 0.00000 0.00001 0.00001 2.02899 A7 2.11127 0.00001 0.00000 0.00008 0.00008 2.11135 A8 1.67363 -0.00005 0.00000 -0.00025 -0.00025 1.67338 A9 2.08655 0.00000 0.00000 -0.00008 -0.00008 2.08646 A10 1.66852 -0.00001 0.00000 -0.00010 -0.00010 1.66841 A11 2.04582 -0.00001 0.00000 -0.00003 -0.00003 2.04579 A12 1.63191 0.00005 0.00000 0.00047 0.00047 1.63238 A13 2.05880 -0.00001 0.00000 -0.00008 -0.00008 2.05871 A14 2.10169 0.00001 0.00000 0.00007 0.00007 2.10176 A15 2.11114 0.00000 0.00000 0.00003 0.00003 2.11117 A16 2.09565 0.00004 0.00000 0.00019 0.00019 2.09584 A17 2.28105 0.00000 0.00000 0.00003 0.00003 2.28108 A18 2.01007 0.00001 0.00000 0.00000 0.00000 2.01007 A19 2.10678 -0.00001 0.00000 -0.00004 -0.00004 2.10675 A20 2.16626 0.00000 0.00000 0.00004 0.00004 2.16630 A21 2.01145 -0.00001 0.00000 -0.00001 -0.00001 2.01143 A22 2.11885 0.00000 0.00000 0.00002 0.00002 2.11887 A23 2.15277 0.00001 0.00000 0.00000 0.00000 2.15277 A24 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A27 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A28 2.15561 0.00000 0.00000 0.00001 0.00001 2.15561 A29 1.97357 0.00000 0.00000 -0.00001 -0.00001 1.97357 D1 -3.04093 0.00000 0.00000 -0.00002 -0.00002 -3.04095 D2 0.49182 -0.00002 0.00000 -0.00025 -0.00025 0.49157 D3 -0.02886 0.00001 0.00000 0.00009 0.00009 -0.02877 D4 -2.77930 0.00000 0.00000 -0.00014 -0.00014 -2.77944 D5 0.02240 0.00001 0.00000 -0.00005 -0.00005 0.02235 D6 3.00275 0.00002 0.00000 0.00009 0.00009 3.00284 D7 -2.99113 0.00000 0.00000 -0.00016 -0.00016 -2.99129 D8 -0.01078 0.00001 0.00000 -0.00002 -0.00002 -0.01080 D9 -0.47714 0.00001 0.00000 0.00086 0.00086 -0.47627 D10 2.64858 0.00001 0.00000 0.00102 0.00102 2.64960 D11 3.03968 0.00000 0.00000 0.00066 0.00066 3.04034 D12 -0.11779 0.00000 0.00000 0.00081 0.00081 -0.11698 D13 2.91666 0.00000 0.00000 -0.00011 -0.00011 2.91656 D14 -0.06277 -0.00001 0.00000 -0.00025 -0.00025 -0.06302 D15 1.16863 0.00003 0.00000 0.00016 0.00016 1.16878 D16 -1.81081 0.00003 0.00000 0.00002 0.00002 -1.81079 D17 -0.53163 0.00000 0.00000 -0.00023 -0.00023 -0.53185 D18 2.77213 0.00000 0.00000 -0.00037 -0.00037 2.77176 D19 -1.12063 0.00001 0.00000 0.00021 0.00021 -1.12042 D20 3.03331 0.00001 0.00000 0.00019 0.00019 3.03350 D21 0.97729 0.00002 0.00000 0.00016 0.00016 0.97745 D22 0.51113 -0.00001 0.00000 0.00084 0.00084 0.51197 D23 -2.61867 0.00000 0.00000 0.00122 0.00122 -2.61745 D24 -2.92585 0.00000 0.00000 0.00075 0.00075 -2.92510 D25 0.22753 0.00000 0.00000 0.00113 0.00113 0.22866 D26 -1.21319 0.00002 0.00000 0.00087 0.00087 -1.21231 D27 1.94020 0.00002 0.00000 0.00125 0.00125 1.94145 D28 -1.84453 -0.00001 0.00000 -0.00036 -0.00036 -1.84489 D29 -0.01184 0.00001 0.00000 -0.00109 -0.00109 -0.01293 D30 -3.13721 0.00001 0.00000 -0.00125 -0.00125 -3.13846 D31 3.11750 0.00000 0.00000 -0.00149 -0.00149 3.11602 D32 -0.00787 0.00000 0.00000 -0.00164 -0.00164 -0.00951 D33 3.12246 0.00000 0.00000 -0.00029 -0.00029 3.12217 D34 -0.02123 0.00000 0.00000 -0.00031 -0.00031 -0.02154 D35 -0.00624 0.00000 0.00000 0.00013 0.00013 -0.00612 D36 3.13325 0.00000 0.00000 0.00011 0.00011 3.13336 D37 0.02004 0.00000 0.00000 -0.00017 -0.00017 0.01987 D38 -3.13186 0.00000 0.00000 -0.00021 -0.00021 -3.13207 D39 -3.13874 0.00000 0.00000 -0.00001 -0.00001 -3.13875 D40 -0.00745 0.00000 0.00000 -0.00005 -0.00005 -0.00750 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003230 0.001800 NO RMS Displacement 0.000966 0.001200 YES Predicted change in Energy=-4.106149D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116291 -1.309345 1.579617 2 6 0 0.240595 0.067707 1.466762 3 6 0 -0.958903 -1.341971 -0.568050 4 6 0 -0.509152 -2.041264 0.549445 5 1 0 0.602007 -1.843771 2.396619 6 1 0 -0.499587 -3.125583 0.562441 7 1 0 -1.256937 -1.867623 -1.477283 8 1 0 0.803424 0.634344 2.209197 9 8 0 0.781444 -0.844257 -1.201818 10 8 0 1.970087 1.419361 -0.569331 11 16 0 1.633728 0.044183 -0.395790 12 6 0 -1.408786 0.068201 -0.418925 13 6 0 -0.751184 0.829328 0.676217 14 6 0 -1.034882 2.109769 0.957785 15 1 0 -0.554930 2.662636 1.751801 16 1 0 -1.757262 2.697254 0.411372 17 6 0 -2.352342 0.574273 -1.224622 18 1 0 -2.724119 1.586715 -1.143896 19 1 0 -2.818601 0.014191 -2.022530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387249 0.000000 3 C 2.401996 2.750717 0.000000 4 C 1.410014 2.418956 1.392869 0.000000 5 H 1.090423 2.156154 3.387847 2.164654 0.000000 6 H 2.170869 3.400406 2.161076 1.084439 2.494145 7 H 3.397362 3.828250 1.091714 2.167248 4.296901 8 H 2.155562 1.090442 3.837280 3.411233 2.493341 9 O 2.897433 2.871500 1.917860 2.483020 3.738980 10 O 3.937052 2.993958 4.025411 4.401615 4.616983 11 S 2.834941 2.326042 2.944967 3.136000 3.525105 12 C 2.866647 2.505249 1.487689 2.489362 3.953001 13 C 2.478421 1.479410 2.511152 2.883565 3.454905 14 C 3.660904 2.460877 3.774712 4.204070 4.514435 15 H 4.031974 2.729059 4.645619 4.855350 4.697020 16 H 4.574695 3.466958 4.232255 4.902081 5.488922 17 C 4.184008 3.771403 2.458607 3.658647 5.261986 18 H 4.885962 4.232310 3.467678 4.575556 5.946982 19 H 4.831232 4.640765 2.722712 4.021629 5.889096 6 7 8 9 10 6 H 0.000000 7 H 2.513268 0.000000 8 H 4.306587 4.908672 0.000000 9 O 3.155645 2.297424 3.717763 0.000000 10 O 5.294970 4.694925 3.114092 2.633796 0.000000 11 S 3.939119 3.630506 2.797079 1.471528 1.426313 12 C 3.462654 2.211469 3.481582 2.498521 3.642120 13 C 3.964538 3.488107 2.191998 2.945650 3.050384 14 C 5.277475 4.668888 2.668760 4.085241 3.440725 15 H 5.909408 5.607409 2.483607 4.775778 3.648163 16 H 5.959026 4.965425 3.747651 4.646473 4.060532 17 C 4.507241 2.688234 4.664074 3.439966 4.452749 18 H 5.483236 3.767787 4.959214 4.266375 4.732198 19 H 4.681674 2.505456 5.604567 3.790887 5.197867 11 12 13 14 15 11 S 0.000000 12 C 3.042697 0.000000 13 C 2.730102 1.486973 0.000000 14 C 3.635972 2.490609 1.341377 0.000000 15 H 4.032203 3.488869 2.134576 1.080035 0.000000 16 H 4.380537 2.778983 2.138103 1.079601 1.800986 17 C 4.105693 1.339983 2.498389 2.975962 4.055989 18 H 4.682937 2.135783 2.789071 2.746666 3.774659 19 H 4.740297 2.135894 3.495983 4.056523 5.136540 16 17 18 19 16 H 0.000000 17 C 2.745478 0.000000 18 H 2.141721 1.081561 0.000000 19 H 3.774805 1.080623 1.803817 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 0.217070 -1.282695 1.585665 2 6 0 0.270233 0.097518 1.456647 3 6 0 -0.903944 -1.391609 -0.535903 4 6 0 -0.394621 -2.055711 0.577489 5 1 0 0.747256 -1.783609 2.396226 6 1 0 -0.330932 -3.138029 0.600727 7 1 0 -1.196196 -1.941137 -1.432813 8 1 0 0.821041 0.699263 2.180234 9 8 0 0.794614 -0.815372 -1.214901 10 8 0 1.883524 1.510921 -0.632222 11 16 0 1.619916 0.122756 -0.437606 12 6 0 -1.419771 -0.003865 -0.389939 13 6 0 -0.775936 0.800614 0.682153 14 6 0 -1.116360 2.068436 0.957891 15 1 0 -0.646444 2.652890 1.735110 16 1 0 -1.879310 2.613569 0.422843 17 6 0 -2.405446 0.446228 -1.178238 18 1 0 -2.825097 1.439873 -1.098635 19 1 0 -2.861420 -0.144797 -1.959599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954985 1.1016519 0.9364469 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 349.5554892421 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\zh3615\Desktop\TS comp EX3extension\xxx\exotstots444.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000251 -0.000146 0.000124 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.953540115660E-02 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.0003 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 -0.000002227 -0.000005418 -0.000000436 2 6 0.000001915 0.000003765 -0.000000143 3 6 -0.000001244 0.000000831 -0.000002636 4 6 0.000003814 0.000000093 0.000004048 5 1 -0.000000168 -0.000000069 0.000000037 6 1 -0.000000300 -0.000000152 0.000000200 7 1 0.000000263 -0.000000161 -0.000000116 8 1 -0.000000127 0.000000234 0.000000748 9 8 -0.000003389 -0.000001535 -0.000003373 10 8 0.000000406 0.000000770 -0.000000122 11 16 0.000000842 0.000001139 0.000002492 12 6 0.000000660 0.000000367 -0.000000126 13 6 -0.000001070 0.000000081 -0.000000121 14 6 0.000000505 0.000000000 -0.000000136 15 1 -0.000000088 -0.000000024 0.000000079 16 1 0.000000052 0.000000098 -0.000000100 17 6 0.000000142 -0.000000071 -0.000000199 18 1 0.000000016 0.000000046 -0.000000089 19 1 -0.000000002 0.000000007 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005418 RMS 0.000001509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004158 RMS 0.000000929 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06835 0.00189 0.00847 0.01104 0.01268 Eigenvalues --- 0.01670 0.01840 0.01931 0.01951 0.02175 Eigenvalues --- 0.02463 0.02860 0.04259 0.04419 0.04687 Eigenvalues --- 0.05030 0.06914 0.07772 0.08484 0.08542 Eigenvalues --- 0.08608 0.10202 0.10455 0.10687 0.10811 Eigenvalues --- 0.10925 0.13921 0.14854 0.14959 0.16006 Eigenvalues --- 0.18206 0.20870 0.26026 0.26410 0.26851 Eigenvalues --- 0.26908 0.27240 0.27936 0.28032 0.28082 Eigenvalues --- 0.29594 0.36914 0.37515 0.39285 0.45710 Eigenvalues --- 0.50711 0.57354 0.62116 0.75334 0.76232 Eigenvalues --- 0.79178 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D2 D17 1 -0.77822 0.19874 -0.18687 0.18279 -0.17390 D4 D22 R2 R6 D10 1 0.15583 0.15530 -0.15239 0.14519 -0.13905 RFO step: Lambda0=9.951658941D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62152 0.00000 0.00000 0.00000 0.00000 2.62152 R2 2.66454 0.00000 0.00000 0.00000 0.00000 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R5 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R6 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R7 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R8 3.62423 0.00000 0.00000 0.00000 0.00000 3.62423 R9 2.81132 0.00000 0.00000 0.00000 0.00000 2.81133 R10 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.78079 0.00000 0.00000 0.00000 0.00000 2.78079 R12 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R13 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R14 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R15 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 A1 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A2 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A3 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A4 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A5 2.08798 0.00000 0.00000 0.00001 0.00001 2.08798 A6 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A7 2.11135 0.00000 0.00000 0.00000 0.00000 2.11135 A8 1.67338 0.00000 0.00000 0.00002 0.00002 1.67340 A9 2.08646 0.00000 0.00000 0.00000 0.00000 2.08646 A10 1.66841 0.00000 0.00000 0.00000 0.00000 1.66841 A11 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A12 1.63238 0.00000 0.00000 -0.00002 -0.00002 1.63236 A13 2.05871 0.00000 0.00000 0.00001 0.00001 2.05872 A14 2.10176 0.00000 0.00000 0.00000 0.00000 2.10175 A15 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A16 2.09584 0.00000 0.00000 -0.00001 -0.00001 2.09583 A17 2.28108 0.00000 0.00000 0.00001 0.00001 2.28109 A18 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A19 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A20 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A21 2.01143 0.00000 0.00000 0.00000 0.00000 2.01144 A22 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A23 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A24 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A27 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A28 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A29 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 D1 -3.04095 0.00000 0.00000 0.00001 0.00001 -3.04094 D2 0.49157 0.00000 0.00000 -0.00001 -0.00001 0.49155 D3 -0.02877 0.00000 0.00000 0.00000 0.00000 -0.02876 D4 -2.77944 0.00000 0.00000 -0.00002 -0.00002 -2.77945 D5 0.02235 0.00000 0.00000 -0.00002 -0.00002 0.02233 D6 3.00284 0.00000 0.00000 0.00000 0.00000 3.00283 D7 -2.99129 0.00000 0.00000 -0.00002 -0.00002 -2.99131 D8 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D9 -0.47627 0.00000 0.00000 0.00004 0.00004 -0.47623 D10 2.64960 0.00000 0.00000 0.00006 0.00006 2.64965 D11 3.04034 0.00000 0.00000 0.00002 0.00002 3.04036 D12 -0.11698 0.00000 0.00000 0.00004 0.00004 -0.11694 D13 2.91656 0.00000 0.00000 0.00002 0.00002 2.91658 D14 -0.06302 0.00000 0.00000 0.00001 0.00001 -0.06301 D15 1.16878 0.00000 0.00000 0.00002 0.00002 1.16880 D16 -1.81079 0.00000 0.00000 0.00000 0.00000 -1.81079 D17 -0.53185 0.00000 0.00000 0.00003 0.00003 -0.53182 D18 2.77176 0.00000 0.00000 0.00001 0.00001 2.77177 D19 -1.12042 0.00000 0.00000 0.00004 0.00004 -1.12038 D20 3.03350 0.00000 0.00000 0.00004 0.00004 3.03355 D21 0.97745 0.00000 0.00000 0.00004 0.00004 0.97750 D22 0.51197 0.00000 0.00000 0.00000 0.00000 0.51197 D23 -2.61745 0.00000 0.00000 -0.00001 -0.00001 -2.61746 D24 -2.92510 0.00000 0.00000 0.00000 0.00000 -2.92510 D25 0.22866 0.00000 0.00000 -0.00001 -0.00001 0.22866 D26 -1.21231 0.00000 0.00000 -0.00001 -0.00001 -1.21232 D27 1.94145 0.00000 0.00000 -0.00002 -0.00002 1.94143 D28 -1.84489 0.00000 0.00000 -0.00006 -0.00006 -1.84494 D29 -0.01293 0.00000 0.00000 -0.00003 -0.00003 -0.01297 D30 -3.13846 0.00000 0.00000 -0.00005 -0.00005 -3.13851 D31 3.11602 0.00000 0.00000 -0.00002 -0.00002 3.11599 D32 -0.00951 0.00000 0.00000 -0.00004 -0.00004 -0.00955 D33 3.12217 0.00000 0.00000 0.00001 0.00001 3.12217 D34 -0.02154 0.00000 0.00000 0.00001 0.00001 -0.02153 D35 -0.00612 0.00000 0.00000 0.00000 0.00000 -0.00612 D36 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D37 0.01987 0.00000 0.00000 -0.00002 -0.00002 0.01985 D38 -3.13207 0.00000 0.00000 -0.00001 -0.00001 -3.13208 D39 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D40 -0.00750 0.00000 0.00000 0.00001 0.00001 -0.00750 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000094 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-1.752450D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,4) 1.41 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4794 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9179 -DE/DX = 0.0 ! ! R9 R(3,12) 1.4877 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0844 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4715 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4263 -DE/DX = 0.0 ! ! R13 R(12,13) 1.487 -DE/DX = 0.0 ! ! R14 R(12,17) 1.34 -DE/DX = 0.0 ! ! R15 R(13,14) 1.3414 -DE/DX = 0.0 ! ! R16 R(14,15) 1.08 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0796 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.708 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.5005 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3792 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.4429 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.6323 -DE/DX = 0.0 ! ! A6 A(8,2,13) 116.2525 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.9713 -DE/DX = 0.0 ! ! A8 A(4,3,9) 95.8777 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.5456 -DE/DX = 0.0 ! ! A10 A(7,3,9) 95.5931 -DE/DX = 0.0 ! ! A11 A(7,3,12) 117.2152 -DE/DX = 0.0 ! ! A12 A(9,3,12) 93.5286 -DE/DX = 0.0 ! ! A13 A(1,4,3) 117.9556 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.4217 -DE/DX = 0.0 ! ! A15 A(3,4,6) 120.9613 -DE/DX = 0.0 ! ! A16 A(3,9,11) 120.0828 -DE/DX = 0.0 ! ! A17 A(9,11,10) 130.6962 -DE/DX = 0.0 ! ! A18 A(3,12,13) 115.1685 -DE/DX = 0.0 ! ! A19 A(3,12,17) 120.7078 -DE/DX = 0.0 ! ! A20 A(13,12,17) 124.1197 -DE/DX = 0.0 ! ! A21 A(2,13,12) 115.2465 -DE/DX = 0.0 ! ! A22 A(2,13,14) 121.4023 -DE/DX = 0.0 ! ! A23 A(12,13,14) 123.3446 -DE/DX = 0.0 ! ! A24 A(13,14,15) 123.2968 -DE/DX = 0.0 ! ! A25 A(13,14,16) 123.6917 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.0092 -DE/DX = 0.0 ! ! A27 A(12,17,18) 123.4153 -DE/DX = 0.0 ! ! A28 A(12,17,19) 123.5075 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.0771 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -174.2335 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 28.1646 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) -1.6482 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) -159.25 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 1.2807 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 172.05 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -171.3882 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -0.6189 -DE/DX = 0.0 ! ! D9 D(1,2,13,12) -27.2884 -DE/DX = 0.0 ! ! D10 D(1,2,13,14) 151.8107 -DE/DX = 0.0 ! ! D11 D(8,2,13,12) 174.1986 -DE/DX = 0.0 ! ! D12 D(8,2,13,14) -6.7023 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 167.1064 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) -3.6106 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) 66.9663 -DE/DX = 0.0 ! ! D16 D(9,3,4,6) -103.7508 -DE/DX = 0.0 ! ! D17 D(12,3,4,1) -30.4728 -DE/DX = 0.0 ! ! D18 D(12,3,4,6) 158.8101 -DE/DX = 0.0 ! ! D19 D(4,3,9,11) -64.1955 -DE/DX = 0.0 ! ! D20 D(7,3,9,11) 173.8069 -DE/DX = 0.0 ! ! D21 D(12,3,9,11) 56.004 -DE/DX = 0.0 ! ! D22 D(4,3,12,13) 29.3339 -DE/DX = 0.0 ! ! D23 D(4,3,12,17) -149.9687 -DE/DX = 0.0 ! ! D24 D(7,3,12,13) -167.596 -DE/DX = 0.0 ! ! D25 D(7,3,12,17) 13.1014 -DE/DX = 0.0 ! ! D26 D(9,3,12,13) -69.4605 -DE/DX = 0.0 ! ! D27 D(9,3,12,17) 111.237 -DE/DX = 0.0 ! ! D28 D(3,9,11,10) -105.7042 -DE/DX = 0.0 ! ! D29 D(3,12,13,2) -0.7411 -DE/DX = 0.0 ! ! D30 D(3,12,13,14) -179.8206 -DE/DX = 0.0 ! ! D31 D(17,12,13,2) 178.5346 -DE/DX = 0.0 ! ! D32 D(17,12,13,14) -0.5449 -DE/DX = 0.0 ! ! D33 D(3,12,17,18) 178.887 -DE/DX = 0.0 ! ! D34 D(3,12,17,19) -1.2339 -DE/DX = 0.0 ! ! D35 D(13,12,17,18) -0.3505 -DE/DX = 0.0 ! ! D36 D(13,12,17,19) 179.5286 -DE/DX = 0.0 ! ! D37 D(2,13,14,15) 1.1382 -DE/DX = 0.0 ! ! D38 D(2,13,14,16) -179.4544 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) -179.8373 -DE/DX = 0.0 ! ! D40 D(12,13,14,16) -0.4299 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116291 -1.309345 1.579617 2 6 0 0.240595 0.067707 1.466762 3 6 0 -0.958903 -1.341971 -0.568050 4 6 0 -0.509152 -2.041264 0.549445 5 1 0 0.602007 -1.843771 2.396619 6 1 0 -0.499587 -3.125583 0.562441 7 1 0 -1.256937 -1.867623 -1.477283 8 1 0 0.803424 0.634344 2.209197 9 8 0 0.781444 -0.844257 -1.201818 10 8 0 1.970087 1.419361 -0.569331 11 16 0 1.633728 0.044183 -0.395790 12 6 0 -1.408786 0.068201 -0.418925 13 6 0 -0.751184 0.829328 0.676217 14 6 0 -1.034882 2.109769 0.957785 15 1 0 -0.554930 2.662636 1.751801 16 1 0 -1.757262 2.697254 0.411372 17 6 0 -2.352342 0.574273 -1.224622 18 1 0 -2.724119 1.586715 -1.143896 19 1 0 -2.818601 0.014191 -2.022530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387249 0.000000 3 C 2.401996 2.750717 0.000000 4 C 1.410014 2.418956 1.392869 0.000000 5 H 1.090423 2.156154 3.387847 2.164654 0.000000 6 H 2.170869 3.400406 2.161076 1.084439 2.494145 7 H 3.397362 3.828250 1.091714 2.167248 4.296901 8 H 2.155562 1.090442 3.837280 3.411233 2.493341 9 O 2.897433 2.871500 1.917860 2.483020 3.738980 10 O 3.937052 2.993958 4.025411 4.401615 4.616983 11 S 2.834941 2.326042 2.944967 3.136000 3.525105 12 C 2.866647 2.505249 1.487689 2.489362 3.953001 13 C 2.478421 1.479410 2.511152 2.883565 3.454905 14 C 3.660904 2.460877 3.774712 4.204070 4.514435 15 H 4.031974 2.729059 4.645619 4.855350 4.697020 16 H 4.574695 3.466958 4.232255 4.902081 5.488922 17 C 4.184008 3.771403 2.458607 3.658647 5.261986 18 H 4.885962 4.232310 3.467678 4.575556 5.946982 19 H 4.831232 4.640765 2.722712 4.021629 5.889096 6 7 8 9 10 6 H 0.000000 7 H 2.513268 0.000000 8 H 4.306587 4.908672 0.000000 9 O 3.155645 2.297424 3.717763 0.000000 10 O 5.294970 4.694925 3.114092 2.633796 0.000000 11 S 3.939119 3.630506 2.797079 1.471528 1.426313 12 C 3.462654 2.211469 3.481582 2.498521 3.642120 13 C 3.964538 3.488107 2.191998 2.945650 3.050384 14 C 5.277475 4.668888 2.668760 4.085241 3.440725 15 H 5.909408 5.607409 2.483607 4.775778 3.648163 16 H 5.959026 4.965425 3.747651 4.646473 4.060532 17 C 4.507241 2.688234 4.664074 3.439966 4.452749 18 H 5.483236 3.767787 4.959214 4.266375 4.732198 19 H 4.681674 2.505456 5.604567 3.790887 5.197867 11 12 13 14 15 11 S 0.000000 12 C 3.042697 0.000000 13 C 2.730102 1.486973 0.000000 14 C 3.635972 2.490609 1.341377 0.000000 15 H 4.032203 3.488869 2.134576 1.080035 0.000000 16 H 4.380537 2.778983 2.138103 1.079601 1.800986 17 C 4.105693 1.339983 2.498389 2.975962 4.055989 18 H 4.682937 2.135783 2.789071 2.746666 3.774659 19 H 4.740297 2.135894 3.495983 4.056523 5.136540 16 17 18 19 16 H 0.000000 17 C 2.745478 0.000000 18 H 2.141721 1.081561 0.000000 19 H 3.774805 1.080623 1.803817 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 0.217070 -1.282695 1.585665 2 6 0 0.270233 0.097518 1.456647 3 6 0 -0.903944 -1.391609 -0.535903 4 6 0 -0.394621 -2.055711 0.577489 5 1 0 0.747256 -1.783609 2.396226 6 1 0 -0.330932 -3.138029 0.600727 7 1 0 -1.196196 -1.941137 -1.432813 8 1 0 0.821041 0.699263 2.180234 9 8 0 0.794614 -0.815372 -1.214901 10 8 0 1.883524 1.510921 -0.632222 11 16 0 1.619916 0.122756 -0.437606 12 6 0 -1.419771 -0.003865 -0.389939 13 6 0 -0.775936 0.800614 0.682153 14 6 0 -1.116360 2.068436 0.957891 15 1 0 -0.646444 2.652890 1.735110 16 1 0 -1.879310 2.613569 0.422843 17 6 0 -2.405446 0.446228 -1.178238 18 1 0 -2.825097 1.439873 -1.098635 19 1 0 -2.861420 -0.144797 -1.959599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954985 1.1016519 0.9364469 ********************************************************************** 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005664 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345800 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877247 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339786 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863393 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833275 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856825 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832234 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.610833 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.612422 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.830052 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.021842 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.930432 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.358006 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838984 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841049 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.319879 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838873 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.843403 Mulliken charges: 1 1 C -0.005664 2 C -0.345800 3 C 0.122753 4 C -0.339786 5 H 0.136607 6 H 0.166725 7 H 0.143175 8 H 0.167766 9 O -0.610833 10 O -0.612422 11 S 1.169948 12 C -0.021842 13 C 0.069568 14 C -0.358006 15 H 0.161016 16 H 0.158951 17 C -0.319879 18 H 0.161127 19 H 0.156597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130943 2 C -0.178034 3 C 0.265927 4 C -0.173061 9 O -0.610833 10 O -0.612422 11 S 1.169948 12 C -0.021842 13 C 0.069568 14 C -0.038039 17 C -0.002155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6159 Y= -1.0777 Z= 1.4844 Tot= 1.9350 N-N= 3.495554892421D+02 E-N=-6.274448181515D+02 KE=-3.453929177422D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RPM6|ZDO|C8H8O2S1|ZH3615|22-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.1162910527,-1.3093453153,1.5 796173665|C,0.2405947631,0.0677068273,1.4667615424|C,-0.9589027302,-1. 3419707068,-0.5680503586|C,-0.5091521915,-2.0412637329,0.5494453685|H, 0.6020072628,-1.8437709549,2.3966185926|H,-0.4995872967,-3.1255825025, 0.5624405568|H,-1.2569365514,-1.8676229047,-1.4772834032|H,0.803424431 8,0.6343437688,2.2091966451|O,0.7814443067,-0.8442573151,-1.2018177325 |O,1.9700868829,1.4193612868,-0.5693313498|S,1.63372797,0.0441834581,- 0.3957901138|C,-1.4087858542,0.0682011912,-0.4189251631|C,-0.751184092 5,0.8293280981,0.6762166648|C,-1.0348822916,2.1097686282,0.9577854163| H,-0.554929718,2.6626355278,1.7518006078|H,-1.7572617637,2.6972543477, 0.4113718696|C,-2.3523420271,0.5742725913,-1.2246224424|H,-2.724119141 5,1.5867150616,-1.1438962038|H,-2.8186010115,0.0141906453,-2.022529863 1||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=7.614e-009|RMS F=1.509e-006|Dipole=-0.2765201,-0.4170764,0.5736898|PG=C01 [X(C8H8O2S1 )]||@ COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. Job cpu time: 0 days 0 hours 2 minutes 4.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 10:06:59 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=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\zh3615\Desktop\TS comp EX3extension\xxx\exotstots444.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1162910527,-1.3093453153,1.5796173665 C,0,0.2405947631,0.0677068273,1.4667615424 C,0,-0.9589027302,-1.3419707068,-0.5680503586 C,0,-0.5091521915,-2.0412637329,0.5494453685 H,0,0.6020072628,-1.8437709549,2.3966185926 H,0,-0.4995872967,-3.1255825025,0.5624405568 H,0,-1.2569365514,-1.8676229047,-1.4772834032 H,0,0.8034244318,0.6343437688,2.2091966451 O,0,0.7814443067,-0.8442573151,-1.2018177325 O,0,1.9700868829,1.4193612868,-0.5693313498 S,0,1.63372797,0.0441834581,-0.3957901138 C,0,-1.4087858542,0.0682011912,-0.4189251631 C,0,-0.7511840925,0.8293280981,0.6762166648 C,0,-1.0348822916,2.1097686282,0.9577854163 H,0,-0.554929718,2.6626355278,1.7518006078 H,0,-1.7572617637,2.6972543477,0.4113718696 C,0,-2.3523420271,0.5742725913,-1.2246224424 H,0,-2.7241191415,1.5867150616,-1.1438962038 H,0,-2.8186010115,0.0141906453,-2.0225298631 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0904 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4794 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3929 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0917 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.9179 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.4877 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0844 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4715 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4263 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.487 calculate D2E/DX2 analytically ! ! R14 R(12,17) 1.34 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.3414 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.08 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0796 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0806 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.708 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.5005 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.3792 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.4429 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 119.6323 calculate D2E/DX2 analytically ! ! A6 A(8,2,13) 116.2525 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 120.9713 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 95.8777 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.5456 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 95.5931 calculate D2E/DX2 analytically ! ! A11 A(7,3,12) 117.2152 calculate D2E/DX2 analytically ! ! A12 A(9,3,12) 93.5286 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 117.9556 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 120.4217 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 120.9613 calculate D2E/DX2 analytically ! ! A16 A(3,9,11) 120.0828 calculate D2E/DX2 analytically ! ! A17 A(9,11,10) 130.6962 calculate D2E/DX2 analytically ! ! A18 A(3,12,13) 115.1685 calculate D2E/DX2 analytically ! ! A19 A(3,12,17) 120.7078 calculate D2E/DX2 analytically ! ! A20 A(13,12,17) 124.1197 calculate D2E/DX2 analytically ! ! A21 A(2,13,12) 115.2465 calculate D2E/DX2 analytically ! ! A22 A(2,13,14) 121.4023 calculate D2E/DX2 analytically ! ! A23 A(12,13,14) 123.3446 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 123.2968 calculate D2E/DX2 analytically ! ! A25 A(13,14,16) 123.6917 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.0092 calculate D2E/DX2 analytically ! ! A27 A(12,17,18) 123.4153 calculate D2E/DX2 analytically ! ! A28 A(12,17,19) 123.5075 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.0771 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -174.2335 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 28.1646 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) -1.6482 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) -159.25 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 1.2807 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 172.05 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -171.3882 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -0.6189 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,12) -27.2884 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,14) 151.8107 calculate D2E/DX2 analytically ! ! D11 D(8,2,13,12) 174.1986 calculate D2E/DX2 analytically ! ! D12 D(8,2,13,14) -6.7023 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 167.1064 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) -3.6106 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) 66.9663 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) -103.7508 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,1) -30.4728 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,6) 158.8101 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,11) -64.1955 calculate D2E/DX2 analytically ! ! D20 D(7,3,9,11) 173.8069 calculate D2E/DX2 analytically ! ! D21 D(12,3,9,11) 56.004 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,13) 29.3339 calculate D2E/DX2 analytically ! ! D23 D(4,3,12,17) -149.9687 calculate D2E/DX2 analytically ! ! D24 D(7,3,12,13) -167.596 calculate D2E/DX2 analytically ! ! D25 D(7,3,12,17) 13.1014 calculate D2E/DX2 analytically ! ! D26 D(9,3,12,13) -69.4605 calculate D2E/DX2 analytically ! ! D27 D(9,3,12,17) 111.237 calculate D2E/DX2 analytically ! ! D28 D(3,9,11,10) -105.7042 calculate D2E/DX2 analytically ! ! D29 D(3,12,13,2) -0.7411 calculate D2E/DX2 analytically ! ! D30 D(3,12,13,14) -179.8206 calculate D2E/DX2 analytically ! ! D31 D(17,12,13,2) 178.5346 calculate D2E/DX2 analytically ! ! D32 D(17,12,13,14) -0.5449 calculate D2E/DX2 analytically ! ! D33 D(3,12,17,18) 178.887 calculate D2E/DX2 analytically ! ! D34 D(3,12,17,19) -1.2339 calculate D2E/DX2 analytically ! ! D35 D(13,12,17,18) -0.3505 calculate D2E/DX2 analytically ! ! D36 D(13,12,17,19) 179.5286 calculate D2E/DX2 analytically ! ! D37 D(2,13,14,15) 1.1382 calculate D2E/DX2 analytically ! ! D38 D(2,13,14,16) -179.4544 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,15) -179.8373 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,16) -0.4299 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 0.116291 -1.309345 1.579617 2 6 0 0.240595 0.067707 1.466762 3 6 0 -0.958903 -1.341971 -0.568050 4 6 0 -0.509152 -2.041264 0.549445 5 1 0 0.602007 -1.843771 2.396619 6 1 0 -0.499587 -3.125583 0.562441 7 1 0 -1.256937 -1.867623 -1.477283 8 1 0 0.803424 0.634344 2.209197 9 8 0 0.781444 -0.844257 -1.201818 10 8 0 1.970087 1.419361 -0.569331 11 16 0 1.633728 0.044183 -0.395790 12 6 0 -1.408786 0.068201 -0.418925 13 6 0 -0.751184 0.829328 0.676217 14 6 0 -1.034882 2.109769 0.957785 15 1 0 -0.554930 2.662636 1.751801 16 1 0 -1.757262 2.697254 0.411372 17 6 0 -2.352342 0.574273 -1.224622 18 1 0 -2.724119 1.586715 -1.143896 19 1 0 -2.818601 0.014191 -2.022530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387249 0.000000 3 C 2.401996 2.750717 0.000000 4 C 1.410014 2.418956 1.392869 0.000000 5 H 1.090423 2.156154 3.387847 2.164654 0.000000 6 H 2.170869 3.400406 2.161076 1.084439 2.494145 7 H 3.397362 3.828250 1.091714 2.167248 4.296901 8 H 2.155562 1.090442 3.837280 3.411233 2.493341 9 O 2.897433 2.871500 1.917860 2.483020 3.738980 10 O 3.937052 2.993958 4.025411 4.401615 4.616983 11 S 2.834941 2.326042 2.944967 3.136000 3.525105 12 C 2.866647 2.505249 1.487689 2.489362 3.953001 13 C 2.478421 1.479410 2.511152 2.883565 3.454905 14 C 3.660904 2.460877 3.774712 4.204070 4.514435 15 H 4.031974 2.729059 4.645619 4.855350 4.697020 16 H 4.574695 3.466958 4.232255 4.902081 5.488922 17 C 4.184008 3.771403 2.458607 3.658647 5.261986 18 H 4.885962 4.232310 3.467678 4.575556 5.946982 19 H 4.831232 4.640765 2.722712 4.021629 5.889096 6 7 8 9 10 6 H 0.000000 7 H 2.513268 0.000000 8 H 4.306587 4.908672 0.000000 9 O 3.155645 2.297424 3.717763 0.000000 10 O 5.294970 4.694925 3.114092 2.633796 0.000000 11 S 3.939119 3.630506 2.797079 1.471528 1.426313 12 C 3.462654 2.211469 3.481582 2.498521 3.642120 13 C 3.964538 3.488107 2.191998 2.945650 3.050384 14 C 5.277475 4.668888 2.668760 4.085241 3.440725 15 H 5.909408 5.607409 2.483607 4.775778 3.648163 16 H 5.959026 4.965425 3.747651 4.646473 4.060532 17 C 4.507241 2.688234 4.664074 3.439966 4.452749 18 H 5.483236 3.767787 4.959214 4.266375 4.732198 19 H 4.681674 2.505456 5.604567 3.790887 5.197867 11 12 13 14 15 11 S 0.000000 12 C 3.042697 0.000000 13 C 2.730102 1.486973 0.000000 14 C 3.635972 2.490609 1.341377 0.000000 15 H 4.032203 3.488869 2.134576 1.080035 0.000000 16 H 4.380537 2.778983 2.138103 1.079601 1.800986 17 C 4.105693 1.339983 2.498389 2.975962 4.055989 18 H 4.682937 2.135783 2.789071 2.746666 3.774659 19 H 4.740297 2.135894 3.495983 4.056523 5.136540 16 17 18 19 16 H 0.000000 17 C 2.745478 0.000000 18 H 2.141721 1.081561 0.000000 19 H 3.774805 1.080623 1.803817 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 0.217070 -1.282695 1.585665 2 6 0 0.270233 0.097518 1.456647 3 6 0 -0.903944 -1.391609 -0.535903 4 6 0 -0.394621 -2.055711 0.577489 5 1 0 0.747256 -1.783609 2.396226 6 1 0 -0.330932 -3.138029 0.600727 7 1 0 -1.196196 -1.941137 -1.432813 8 1 0 0.821041 0.699263 2.180234 9 8 0 0.794614 -0.815372 -1.214901 10 8 0 1.883524 1.510921 -0.632222 11 16 0 1.619916 0.122756 -0.437606 12 6 0 -1.419771 -0.003865 -0.389939 13 6 0 -0.775936 0.800614 0.682153 14 6 0 -1.116360 2.068436 0.957891 15 1 0 -0.646444 2.652890 1.735110 16 1 0 -1.879310 2.613569 0.422843 17 6 0 -2.405446 0.446228 -1.178238 18 1 0 -2.825097 1.439873 -1.098635 19 1 0 -2.861420 -0.144797 -1.959599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954985 1.1016519 0.9364469 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 349.5554892421 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\zh3615\Desktop\TS comp EX3extension\xxx\exotstots444.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=1902581. 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) = 0.953540115597E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 1.0003 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005664 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345800 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877247 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339786 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863393 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833275 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856825 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832234 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.610833 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.612422 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.830052 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.021842 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.930432 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.358006 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838984 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841049 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.319879 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838873 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.843403 Mulliken charges: 1 1 C -0.005664 2 C -0.345800 3 C 0.122753 4 C -0.339786 5 H 0.136607 6 H 0.166725 7 H 0.143175 8 H 0.167766 9 O -0.610833 10 O -0.612422 11 S 1.169948 12 C -0.021842 13 C 0.069568 14 C -0.358006 15 H 0.161016 16 H 0.158951 17 C -0.319879 18 H 0.161127 19 H 0.156597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130943 2 C -0.178034 3 C 0.265927 4 C -0.173061 9 O -0.610833 10 O -0.612422 11 S 1.169948 12 C -0.021842 13 C 0.069568 14 C -0.038039 17 C -0.002155 APT charges: 1 1 C 0.316024 2 C -0.604798 3 C 0.317520 4 C -0.749249 5 H 0.156110 6 H 0.217132 7 H 0.142617 8 H 0.180117 9 O -0.518524 10 O -0.678069 11 S 1.197302 12 C -0.021275 13 C 0.124516 14 C -0.441869 15 H 0.213618 16 H 0.158400 17 C -0.384222 18 H 0.162701 19 H 0.211954 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472134 2 C -0.424681 3 C 0.460137 4 C -0.532117 9 O -0.518524 10 O -0.678069 11 S 1.197302 12 C -0.021275 13 C 0.124516 14 C -0.069851 17 C -0.009568 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6159 Y= -1.0777 Z= 1.4844 Tot= 1.9350 N-N= 3.495554892421D+02 E-N=-6.274448181581D+02 KE=-3.453929177146D+01 Exact polarizability: 93.856 11.210 130.083 19.078 6.224 92.202 Approx polarizability: 69.756 17.919 123.297 17.781 5.508 75.215 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 --- -482.8388 -1.4178 -1.1323 -0.0442 0.0601 0.4629 Low frequencies --- 1.9441 53.3853 97.6057 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9101935 14.0315688 46.6156496 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 -- -482.8388 53.3852 97.6056 Red. masses -- 9.3136 4.0846 6.4755 Frc consts -- 1.2793 0.0069 0.0363 IR Inten -- 36.8309 0.2384 1.9949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.05 -0.04 -0.01 -0.03 0.07 0.11 -0.02 2 6 0.24 0.05 -0.29 -0.05 -0.01 -0.01 0.02 0.11 -0.07 3 6 0.45 0.19 -0.24 0.02 0.00 -0.06 -0.02 0.01 0.03 4 6 0.07 0.02 0.07 0.02 -0.01 -0.07 0.05 0.06 0.03 5 1 -0.22 0.06 0.16 -0.07 -0.02 -0.01 0.13 0.16 -0.03 6 1 -0.28 0.01 0.07 0.07 -0.01 -0.10 0.07 0.07 0.07 7 1 0.31 0.08 -0.14 0.06 0.03 -0.08 -0.03 -0.03 0.06 8 1 0.11 -0.02 -0.13 -0.08 -0.02 0.03 0.04 0.16 -0.13 9 8 -0.36 -0.13 0.14 0.00 0.09 -0.02 -0.10 0.09 -0.08 10 8 -0.04 -0.01 -0.01 0.13 0.00 0.14 0.41 -0.12 0.07 11 16 -0.07 -0.02 0.13 0.02 0.01 0.04 0.03 -0.06 -0.05 12 6 0.02 0.04 -0.02 -0.07 -0.04 0.02 -0.06 0.00 0.00 13 6 0.01 0.02 0.00 0.01 0.01 -0.07 -0.11 0.02 0.01 14 6 -0.01 0.00 0.02 0.15 0.08 -0.21 -0.32 -0.06 0.14 15 1 0.01 0.01 0.00 0.21 0.12 -0.28 -0.38 -0.05 0.17 16 1 -0.05 -0.01 0.06 0.21 0.10 -0.28 -0.45 -0.16 0.24 17 6 -0.02 -0.02 0.01 -0.25 -0.14 0.19 -0.07 -0.05 -0.02 18 1 -0.11 -0.06 0.09 -0.35 -0.19 0.28 -0.10 -0.06 -0.04 19 1 0.03 0.00 -0.03 -0.32 -0.17 0.25 -0.04 -0.07 -0.01 4 5 6 A A A Frequencies -- 146.6791 181.2525 222.1840 Red. masses -- 6.8148 10.3137 5.5513 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2157 0.3190 14.9238 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.04 -0.12 -0.16 0.09 -0.03 0.02 0.09 2 6 0.06 -0.01 0.00 -0.11 -0.14 0.15 -0.22 0.03 0.28 3 6 -0.04 -0.09 0.12 0.04 -0.06 0.00 0.22 0.10 -0.07 4 6 0.08 -0.05 0.10 -0.03 -0.12 0.01 0.22 0.05 -0.09 5 1 0.18 0.04 0.03 -0.20 -0.18 0.12 -0.07 0.00 0.10 6 1 0.10 -0.04 0.13 -0.04 -0.12 -0.03 0.38 0.06 -0.21 7 1 -0.12 -0.16 0.19 0.07 -0.04 -0.02 0.19 0.12 -0.08 8 1 0.07 0.03 -0.04 -0.18 -0.20 0.24 -0.30 0.02 0.34 9 8 -0.25 0.14 -0.13 -0.14 0.14 0.12 -0.04 -0.03 -0.16 10 8 0.00 0.03 0.33 0.39 0.03 -0.39 -0.05 -0.11 -0.04 11 16 -0.14 0.01 -0.08 -0.14 0.21 0.03 -0.05 -0.10 -0.05 12 6 0.01 -0.07 0.03 0.01 -0.07 0.04 0.08 0.05 0.04 13 6 0.04 -0.04 -0.01 -0.02 -0.10 0.08 -0.06 0.05 0.12 14 6 0.14 0.02 -0.13 0.12 -0.04 -0.03 -0.03 0.10 -0.01 15 1 0.21 0.07 -0.21 0.11 -0.05 -0.02 -0.15 0.11 0.04 16 1 0.16 0.01 -0.17 0.23 0.02 -0.13 0.11 0.12 -0.20 17 6 0.20 0.00 -0.17 0.11 -0.03 -0.06 0.06 0.00 0.04 18 1 0.32 0.06 -0.32 0.13 -0.02 -0.09 -0.07 -0.06 0.13 19 1 0.24 -0.01 -0.18 0.18 0.00 -0.12 0.17 0.02 -0.03 7 8 9 A A A Frequencies -- 252.8211 296.5701 327.8731 Red. masses -- 4.6263 11.4260 3.0700 Frc consts -- 0.1742 0.5921 0.1944 IR Inten -- 13.9061 40.5967 16.2606 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 -0.16 -0.13 -0.01 0.11 0.02 0.04 -0.03 2 6 -0.02 0.02 -0.03 0.03 -0.02 -0.01 -0.01 0.03 -0.04 3 6 -0.13 0.00 0.03 -0.01 0.00 0.05 -0.03 0.03 0.01 4 6 0.18 -0.01 -0.12 -0.07 0.00 0.07 0.02 0.03 -0.03 5 1 0.47 0.01 -0.30 -0.29 -0.01 0.22 0.05 0.05 -0.04 6 1 0.38 -0.01 -0.24 -0.13 0.00 0.10 0.06 0.03 -0.04 7 1 -0.21 0.01 0.05 0.11 0.00 0.01 -0.04 0.03 0.02 8 1 -0.10 0.04 0.03 0.02 -0.02 0.00 0.00 0.03 -0.04 9 8 -0.04 0.03 0.08 -0.21 0.50 -0.21 0.08 -0.03 -0.07 10 8 -0.02 -0.07 -0.10 -0.20 -0.04 -0.21 0.02 -0.03 -0.01 11 16 -0.01 -0.05 0.17 0.27 -0.12 0.13 -0.09 0.00 0.06 12 6 -0.13 -0.01 0.05 -0.03 -0.01 0.02 -0.01 0.05 -0.02 13 6 -0.10 -0.01 0.03 0.02 -0.02 -0.01 -0.02 0.06 -0.02 14 6 0.00 0.04 -0.10 0.04 -0.03 0.06 0.16 0.06 0.19 15 1 0.07 0.11 -0.20 0.10 -0.06 0.04 0.32 -0.15 0.26 16 1 -0.01 0.02 -0.12 0.01 -0.01 0.12 0.20 0.27 0.37 17 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 -0.04 -0.19 -0.12 18 1 0.11 0.16 -0.08 -0.05 -0.16 -0.27 -0.21 -0.25 -0.31 19 1 0.02 0.18 -0.11 0.11 -0.27 -0.07 0.10 -0.40 -0.06 10 11 12 A A A Frequencies -- 335.0002 401.4625 427.4570 Red. masses -- 7.2809 2.5835 3.0201 Frc consts -- 0.4814 0.2453 0.3251 IR Inten -- 72.0916 0.0323 2.6799 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.06 -0.08 0.06 0.12 0.06 0.00 -0.01 2 6 -0.15 -0.03 0.06 -0.04 0.03 -0.05 -0.05 0.00 0.10 3 6 0.01 0.09 0.01 0.02 -0.06 0.00 -0.05 -0.02 0.01 4 6 -0.01 -0.02 -0.03 0.16 0.02 0.00 0.05 0.01 -0.03 5 1 0.19 -0.05 -0.16 -0.27 0.14 0.28 0.11 -0.02 -0.05 6 1 0.00 -0.02 -0.12 0.40 0.03 -0.05 0.10 0.02 -0.05 7 1 -0.01 0.11 -0.01 0.07 -0.12 0.03 -0.16 -0.08 0.08 8 1 -0.15 -0.05 0.07 -0.09 0.11 -0.07 -0.17 0.00 0.19 9 8 -0.16 -0.08 0.30 -0.01 -0.01 0.02 -0.12 0.02 0.12 10 8 -0.01 0.08 0.07 0.00 0.01 0.01 -0.02 -0.01 0.00 11 16 0.21 0.01 -0.19 0.02 0.00 -0.02 0.00 -0.01 0.00 12 6 -0.15 0.04 0.07 -0.11 -0.08 -0.06 0.14 0.07 -0.18 13 6 -0.16 0.00 0.11 -0.06 -0.07 -0.11 0.17 0.04 -0.16 14 6 0.08 0.08 0.06 0.10 -0.07 0.07 -0.01 -0.05 0.04 15 1 0.24 0.02 0.02 0.32 -0.24 0.07 -0.36 -0.24 0.39 16 1 0.17 0.21 0.08 0.07 0.10 0.30 0.17 0.05 -0.12 17 6 -0.03 -0.11 -0.16 -0.06 0.13 -0.02 -0.06 -0.02 0.01 18 1 -0.21 -0.19 -0.31 0.15 0.21 0.11 0.09 0.05 -0.14 19 1 0.26 -0.23 -0.25 -0.21 0.30 -0.05 -0.38 -0.19 0.32 13 14 15 A A A Frequencies -- 455.3184 490.9771 550.0931 Red. masses -- 2.7441 3.6164 3.3714 Frc consts -- 0.3352 0.5136 0.6011 IR Inten -- 7.1849 3.2488 3.2682 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 0.02 0.00 -0.05 0.15 -0.04 0.17 -0.09 2 6 -0.05 0.00 0.08 0.16 -0.06 0.09 0.06 0.14 0.14 3 6 0.08 0.04 -0.03 -0.07 0.17 0.01 -0.08 -0.10 -0.17 4 6 -0.11 0.10 0.12 0.06 0.17 -0.05 -0.06 0.12 -0.10 5 1 0.42 -0.03 -0.17 -0.21 -0.17 0.21 -0.08 0.03 -0.13 6 1 -0.42 0.08 0.26 0.19 0.16 -0.26 0.00 0.13 0.07 7 1 0.16 -0.07 0.01 -0.09 0.14 0.03 -0.10 -0.10 -0.16 8 1 -0.08 0.10 0.02 0.16 -0.03 0.06 0.02 0.13 0.17 9 8 0.02 0.01 -0.05 0.03 -0.03 0.01 -0.06 0.02 0.08 10 8 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 11 16 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 12 6 -0.02 0.00 -0.13 -0.12 0.12 0.01 0.07 -0.10 0.01 13 6 -0.09 -0.13 0.01 0.12 -0.11 0.04 0.06 -0.06 0.01 14 6 0.07 -0.09 -0.01 -0.01 -0.14 -0.08 0.05 -0.07 0.02 15 1 0.04 -0.21 0.10 -0.04 0.09 -0.24 0.34 0.04 -0.24 16 1 0.26 0.07 -0.12 -0.18 -0.39 -0.10 -0.23 -0.20 0.30 17 6 -0.08 0.06 -0.03 -0.10 -0.01 -0.12 0.07 -0.06 0.04 18 1 -0.22 -0.02 0.24 -0.23 -0.06 -0.32 -0.15 -0.18 0.31 19 1 0.01 0.21 -0.20 0.06 -0.19 -0.08 0.31 0.09 -0.21 16 17 18 A A A Frequencies -- 596.8181 603.7343 720.9588 Red. masses -- 1.1845 1.4057 3.5493 Frc consts -- 0.2486 0.3019 1.0870 IR Inten -- 5.4552 5.3311 5.5905 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.01 -0.01 0.05 -0.03 0.02 0.02 -0.07 2 6 -0.06 -0.02 0.04 0.03 0.05 0.03 -0.02 0.03 0.07 3 6 0.05 0.02 0.00 0.02 0.00 -0.07 0.07 0.03 0.02 4 6 -0.02 -0.02 0.02 -0.04 0.05 -0.02 -0.04 -0.05 0.02 5 1 0.11 -0.02 -0.05 0.01 0.00 -0.07 0.06 0.02 -0.09 6 1 -0.13 -0.02 0.04 -0.03 0.05 0.02 -0.10 -0.05 0.05 7 1 0.08 0.02 -0.01 0.13 0.04 -0.13 0.32 0.15 -0.14 8 1 -0.15 -0.03 0.12 0.08 0.05 -0.02 -0.27 -0.03 0.31 9 8 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.03 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.01 -0.01 -0.05 -0.06 0.07 -0.24 -0.09 0.20 13 6 0.02 0.02 -0.04 -0.04 -0.05 0.06 0.22 0.08 -0.20 14 6 -0.01 0.00 0.00 0.02 -0.02 0.00 -0.01 -0.03 0.01 15 1 0.39 0.18 -0.36 -0.12 -0.09 0.13 -0.30 -0.17 0.30 16 1 -0.43 -0.19 0.42 0.21 0.07 -0.19 0.03 -0.02 -0.03 17 6 -0.01 0.01 -0.01 0.02 -0.01 0.00 0.00 0.03 -0.03 18 1 0.20 0.12 -0.20 0.48 0.21 -0.43 -0.06 0.00 0.00 19 1 -0.24 -0.09 0.20 -0.37 -0.21 0.38 0.30 0.16 -0.31 19 20 21 A A A Frequencies -- 779.3128 823.6088 840.7446 Red. masses -- 1.4030 5.1096 2.8436 Frc consts -- 0.5020 2.0421 1.1843 IR Inten -- 112.2655 0.7730 1.6244 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.14 -0.15 0.23 -0.04 0.03 -0.01 2 6 0.00 -0.02 0.00 -0.09 -0.17 -0.09 -0.12 0.01 -0.11 3 6 0.03 0.00 0.01 -0.08 -0.03 -0.18 -0.01 0.15 0.07 4 6 -0.06 -0.01 0.02 0.00 0.30 -0.04 -0.06 0.05 0.02 5 1 0.35 -0.04 -0.23 0.13 -0.26 0.14 0.22 0.12 -0.13 6 1 0.44 0.01 -0.22 -0.25 0.26 -0.07 0.30 0.07 -0.31 7 1 0.49 0.12 -0.21 -0.19 -0.15 -0.06 -0.17 0.21 0.08 8 1 0.37 0.03 -0.33 0.05 -0.03 -0.30 -0.28 0.10 -0.06 9 8 0.02 0.07 0.08 0.00 0.01 0.03 -0.03 -0.04 -0.03 10 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 11 16 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 12 6 0.01 0.00 -0.02 -0.02 -0.14 0.10 0.09 0.04 0.10 13 6 0.01 0.02 -0.01 0.00 0.12 -0.12 -0.04 -0.10 -0.09 14 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 -0.07 15 1 0.00 0.02 -0.01 -0.03 -0.04 0.11 0.21 -0.39 0.01 16 1 -0.05 -0.02 0.03 -0.07 0.26 0.17 0.05 0.04 0.09 17 6 0.00 0.00 -0.01 0.10 -0.08 0.06 0.12 -0.01 0.12 18 1 -0.03 -0.01 0.05 0.27 0.00 0.16 -0.01 -0.07 -0.04 19 1 -0.01 0.02 -0.01 0.07 0.08 -0.03 0.29 -0.25 0.18 22 23 24 A A A Frequencies -- 856.1161 916.8107 947.1541 Red. masses -- 2.6353 1.4187 1.5576 Frc consts -- 1.1380 0.7026 0.8233 IR Inten -- 6.6279 2.7869 7.9032 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.04 -0.07 0.02 0.03 -0.02 0.00 -0.04 2 6 -0.03 0.00 -0.05 -0.07 0.01 0.06 0.03 0.02 0.05 3 6 0.02 0.06 0.04 0.03 0.00 -0.01 0.03 0.12 0.07 4 6 0.09 -0.02 -0.07 0.08 -0.04 -0.05 -0.02 -0.01 -0.02 5 1 -0.38 0.10 0.27 0.28 0.01 -0.21 -0.06 -0.08 -0.06 6 1 -0.68 -0.04 0.28 -0.35 -0.05 0.21 -0.06 -0.01 -0.19 7 1 0.06 0.17 -0.04 -0.26 -0.04 0.10 -0.29 0.09 0.18 8 1 -0.03 0.06 -0.10 0.56 0.07 -0.48 0.18 -0.02 -0.04 9 8 0.10 0.14 0.13 -0.02 -0.03 -0.02 0.01 0.01 0.00 10 8 -0.04 -0.14 0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 11 16 -0.05 -0.01 -0.05 0.01 0.00 0.02 0.00 0.00 0.00 12 6 0.01 0.03 0.05 -0.02 0.01 0.02 0.00 -0.04 0.00 13 6 -0.03 -0.04 -0.03 0.03 0.00 -0.03 0.00 0.00 -0.01 14 6 0.00 -0.05 -0.03 0.01 -0.02 -0.01 -0.02 0.00 -0.03 15 1 0.06 -0.15 0.02 0.01 -0.07 0.02 0.08 -0.14 0.03 16 1 0.05 0.04 0.01 -0.05 -0.03 0.06 0.01 0.14 0.09 17 6 0.03 0.01 0.03 -0.01 0.03 0.01 0.01 -0.13 -0.06 18 1 -0.02 -0.01 -0.08 -0.09 0.00 -0.12 0.42 0.06 0.45 19 1 0.09 -0.11 0.08 0.09 -0.07 0.01 -0.36 0.39 -0.17 25 26 27 A A A Frequencies -- 949.8978 980.5284 989.3820 Red. masses -- 1.5538 1.5750 1.5625 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4807 2.6658 47.8411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 2 6 -0.08 -0.01 -0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 3 6 0.01 0.03 0.00 0.04 -0.02 -0.03 -0.12 0.01 0.06 4 6 0.02 0.03 0.00 0.03 0.00 -0.01 0.10 0.01 -0.05 5 1 0.23 0.15 -0.10 0.52 -0.09 -0.39 0.24 -0.01 -0.14 6 1 -0.06 0.03 0.04 -0.05 0.00 0.08 -0.39 -0.01 0.15 7 1 -0.16 -0.02 0.09 -0.31 -0.15 0.18 0.63 0.27 -0.35 8 1 -0.19 0.03 -0.02 -0.31 -0.12 0.39 -0.16 -0.01 0.14 9 8 0.01 0.02 0.01 0.04 0.04 0.03 -0.04 -0.04 -0.02 10 8 0.00 -0.02 0.00 -0.01 -0.05 0.01 0.01 0.05 0.00 11 16 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 12 6 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.03 0.01 -0.01 13 6 0.03 -0.02 0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 14 6 0.11 -0.03 0.10 -0.04 0.01 -0.02 -0.01 -0.01 0.00 15 1 -0.30 0.45 -0.08 0.11 -0.11 -0.01 0.07 -0.02 -0.03 16 1 -0.05 -0.56 -0.33 0.07 0.21 0.04 0.03 0.05 0.00 17 6 0.01 -0.05 -0.01 -0.02 0.02 0.00 0.02 -0.04 -0.02 18 1 0.15 0.02 0.13 -0.03 0.02 -0.11 0.07 -0.02 0.20 19 1 -0.10 0.12 -0.06 0.03 -0.03 0.00 -0.11 0.08 -0.01 28 29 30 A A A Frequencies -- 1028.5600 1039.6136 1138.6198 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0428 102.9296 7.8817 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.11 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 0.04 3 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.06 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 -0.02 5 1 -0.03 0.01 0.02 0.02 0.00 -0.01 0.11 0.05 0.10 6 1 0.02 0.00 -0.01 0.01 0.00 0.01 -0.08 -0.12 -0.23 7 1 -0.04 -0.01 0.02 -0.06 -0.01 0.02 -0.33 0.47 -0.25 8 1 0.06 0.01 -0.06 -0.03 -0.01 0.03 -0.27 0.59 -0.16 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 -0.02 -0.01 0.02 -0.04 -0.02 0.03 0.01 0.02 0.01 13 6 0.04 0.02 -0.04 -0.01 0.00 0.01 -0.03 0.00 -0.04 14 6 -0.11 -0.05 0.11 0.04 0.02 -0.04 0.01 0.01 0.02 15 1 0.44 0.22 -0.43 -0.16 -0.07 0.15 -0.06 0.09 -0.01 16 1 0.45 0.20 -0.43 -0.15 -0.07 0.15 0.00 -0.02 -0.02 17 6 0.04 0.02 -0.04 0.11 0.06 -0.11 0.00 0.00 0.00 18 1 -0.16 -0.08 0.14 -0.45 -0.22 0.42 0.00 0.00 -0.01 19 1 -0.14 -0.08 0.14 -0.44 -0.23 0.43 -0.02 0.03 -0.01 31 32 33 A A A Frequencies -- 1146.1837 1168.0617 1182.6670 Red. masses -- 1.4810 9.6149 1.0942 Frc consts -- 1.1463 7.7290 0.9017 IR Inten -- 31.9882 180.9273 7.8205 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.00 0.03 -0.03 0.00 0.00 0.02 2 6 -0.05 -0.04 -0.03 -0.01 -0.05 -0.04 -0.01 0.02 0.00 3 6 -0.02 -0.04 -0.08 0.09 0.00 -0.03 -0.02 0.00 -0.03 4 6 0.00 -0.02 0.03 -0.03 0.02 0.00 -0.01 -0.02 0.00 5 1 0.14 0.44 0.20 -0.02 0.03 0.00 0.21 0.62 0.26 6 1 0.28 0.01 0.47 0.31 0.05 0.52 -0.28 -0.05 -0.56 7 1 -0.20 0.34 -0.24 -0.24 0.10 0.03 0.07 -0.20 0.07 8 1 0.07 -0.23 0.05 -0.02 -0.24 0.15 0.09 -0.17 0.09 9 8 0.00 -0.01 -0.01 0.12 0.15 0.13 0.01 0.01 0.01 10 8 -0.01 -0.04 0.01 0.10 0.49 -0.07 0.00 0.02 0.00 11 16 0.01 0.03 0.00 -0.12 -0.32 -0.03 -0.01 -0.01 0.00 12 6 0.00 0.09 0.04 -0.01 0.04 0.03 0.00 -0.03 -0.01 13 6 0.06 0.00 0.06 0.01 0.00 0.02 0.04 0.00 0.04 14 6 -0.03 -0.03 -0.04 0.00 -0.01 -0.03 -0.01 0.00 -0.01 15 1 0.11 -0.18 0.02 0.00 -0.10 0.06 0.03 -0.05 0.01 16 1 0.01 0.08 0.05 -0.03 0.00 0.03 0.01 0.04 0.03 17 6 -0.02 -0.04 -0.04 -0.01 -0.01 -0.02 0.00 0.01 0.00 18 1 0.07 0.02 0.07 0.01 0.01 0.00 -0.03 0.00 -0.03 19 1 -0.15 0.16 -0.08 -0.09 0.07 -0.02 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1243.9529 1305.8654 1328.8560 Red. masses -- 1.3948 1.3363 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6710 15.7650 19.1419 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.02 0.04 0.02 -0.02 0.01 -0.03 2 6 0.03 0.01 0.02 -0.05 0.05 -0.05 -0.02 -0.03 -0.02 3 6 0.01 0.02 0.04 0.02 -0.09 0.00 0.01 0.01 0.04 4 6 0.00 0.02 0.01 0.02 0.01 0.05 0.01 0.04 0.01 5 1 0.02 0.04 0.02 -0.13 -0.39 -0.15 -0.02 0.01 -0.03 6 1 -0.02 0.02 -0.02 -0.19 -0.01 -0.40 -0.02 0.03 -0.02 7 1 -0.25 0.55 -0.21 -0.07 0.14 -0.10 -0.06 0.16 -0.04 8 1 0.30 -0.56 0.27 0.05 -0.17 0.06 -0.09 0.11 -0.08 9 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.11 -0.06 0.02 0.04 0.04 0.02 -0.08 -0.02 13 6 -0.08 0.00 -0.08 0.03 0.02 0.04 0.06 -0.03 0.05 14 6 0.02 0.02 0.03 -0.01 0.00 -0.01 0.00 -0.03 -0.02 15 1 -0.08 0.13 -0.02 0.24 -0.31 0.09 -0.25 0.32 -0.11 16 1 -0.01 -0.08 -0.06 -0.06 -0.26 -0.19 0.10 0.41 0.31 17 6 0.01 0.03 0.03 0.00 -0.01 0.00 0.02 0.00 0.02 18 1 -0.07 -0.02 -0.08 -0.19 -0.07 -0.23 -0.32 -0.12 -0.40 19 1 0.11 -0.11 0.05 -0.24 0.30 -0.09 -0.25 0.34 -0.09 37 38 39 A A A Frequencies -- 1344.5227 1371.1344 1433.9752 Red. masses -- 1.3759 2.4256 4.2648 Frc consts -- 1.4654 2.6868 5.1669 IR Inten -- 4.7673 26.3465 10.1603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.01 0.02 0.00 0.04 0.11 -0.02 0.19 2 6 0.05 -0.03 0.04 0.04 0.04 0.04 -0.11 0.25 -0.11 3 6 -0.02 0.08 0.01 -0.01 -0.03 -0.06 -0.12 0.23 -0.12 4 6 -0.02 0.00 -0.05 -0.01 -0.05 -0.02 -0.04 -0.21 -0.04 5 1 0.09 0.26 0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 6 1 0.13 0.02 0.27 0.00 -0.04 -0.03 0.19 -0.15 0.34 7 1 0.08 -0.13 0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 8 1 -0.05 0.13 -0.04 0.22 -0.33 0.18 0.17 -0.31 0.20 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.03 -0.06 0.00 0.02 0.19 0.12 0.00 -0.12 -0.05 13 6 -0.05 0.03 -0.04 -0.15 -0.03 -0.17 0.09 0.00 0.09 14 6 -0.01 0.05 0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 15 1 0.24 -0.27 0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 16 1 -0.10 -0.34 -0.27 0.07 0.15 0.14 0.04 0.07 0.08 17 6 0.04 -0.01 0.04 0.05 -0.06 0.02 0.02 0.00 0.02 18 1 -0.29 -0.12 -0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 19 1 -0.23 0.33 -0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1491.2166 1600.3764 1761.1632 Red. masses -- 9.7048 8.6316 9.9171 Frc consts -- 12.7150 13.0252 18.1231 IR Inten -- 233.3516 50.8443 3.2552 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.41 0.25 0.02 0.46 -0.01 0.00 -0.02 -0.01 2 6 0.00 -0.22 -0.10 0.05 -0.43 0.05 0.04 -0.05 0.03 3 6 0.21 -0.11 0.22 -0.16 0.22 -0.26 -0.01 -0.01 -0.01 4 6 -0.26 -0.06 -0.51 0.13 -0.21 0.28 0.01 0.00 0.02 5 1 -0.06 0.01 0.09 -0.18 -0.20 -0.21 0.00 0.00 0.03 6 1 -0.07 0.00 0.07 -0.13 -0.15 -0.28 -0.01 -0.01 0.00 7 1 0.09 -0.15 0.24 0.01 -0.16 -0.07 -0.04 0.02 -0.04 8 1 -0.07 -0.28 0.12 -0.13 -0.02 -0.12 -0.06 0.12 -0.03 9 8 -0.09 -0.07 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 0.01 -0.01 -0.01 -0.03 -0.02 -0.17 0.01 -0.17 13 6 0.02 0.02 0.07 -0.02 -0.01 -0.03 -0.15 0.63 0.15 14 6 -0.01 -0.01 -0.02 -0.02 0.06 0.01 0.13 -0.49 -0.11 15 1 0.01 -0.05 0.01 0.03 0.00 0.03 -0.11 -0.15 -0.19 16 1 0.01 0.07 0.01 -0.05 0.00 -0.04 0.19 -0.14 0.14 17 6 -0.02 0.02 -0.02 0.04 -0.02 0.03 0.12 -0.05 0.10 18 1 0.02 0.03 0.03 0.01 -0.04 -0.03 0.03 -0.08 -0.01 19 1 0.00 -0.02 0.01 0.00 0.02 0.02 0.06 0.02 0.07 43 44 45 A A A Frequencies -- 1767.6369 2723.0422 2728.1413 Red. masses -- 9.8020 1.0945 1.0950 Frc consts -- 18.0447 4.7818 4.8015 IR Inten -- 3.6728 37.0352 40.8702 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.03 0.06 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 0.03 6 1 0.01 0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 7 1 0.07 -0.09 0.03 0.04 0.08 0.13 0.00 0.00 0.00 8 1 -0.04 0.01 -0.03 0.01 0.01 0.01 -0.06 -0.07 -0.08 9 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.48 -0.24 0.38 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.10 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 -0.17 -0.03 0.01 0.00 0.01 -0.06 0.00 -0.06 15 1 -0.07 -0.02 -0.08 -0.03 -0.04 -0.05 0.26 0.40 0.47 16 1 0.07 -0.05 0.05 -0.05 0.04 -0.04 0.50 -0.40 0.33 17 6 -0.39 0.18 -0.31 0.00 0.08 0.04 0.00 0.01 0.00 18 1 -0.09 0.27 0.03 0.31 -0.65 -0.02 0.03 -0.07 0.00 19 1 -0.11 -0.17 -0.20 -0.30 -0.32 -0.48 -0.03 -0.04 -0.05 46 47 48 A A A Frequencies -- 2736.1239 2743.3516 2753.0340 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.1874 23.7566 127.2316 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.02 0.01 -0.03 2 6 0.00 0.00 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.04 3 6 -0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 5 1 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 6 1 0.01 -0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 7 1 0.26 0.49 0.80 0.03 0.05 0.09 -0.01 -0.02 -0.03 8 1 0.05 0.06 0.07 -0.28 -0.30 -0.36 0.41 0.45 0.53 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 15 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 16 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.05 0.05 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 19 1 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0415 2779.5122 2788.2659 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3742 220.5225 122.7472 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 5 1 -0.10 0.10 -0.16 0.01 -0.01 0.01 0.02 -0.02 0.04 6 1 -0.05 0.94 -0.03 0.01 -0.13 0.00 0.00 -0.08 0.00 7 1 0.04 0.07 0.11 -0.01 -0.02 -0.04 -0.01 -0.02 -0.03 8 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 0.03 0.04 0.05 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.01 -0.05 -0.01 15 1 0.01 0.01 0.01 -0.15 -0.18 -0.24 0.28 0.35 0.47 16 1 -0.02 0.02 -0.01 0.22 -0.16 0.16 -0.43 0.30 -0.30 17 6 0.01 0.00 0.01 0.04 -0.02 0.04 0.02 -0.01 0.02 18 1 -0.04 0.11 0.01 -0.23 0.54 0.04 -0.12 0.28 0.02 19 1 -0.05 -0.07 -0.09 -0.28 -0.35 -0.47 -0.14 -0.18 -0.24 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 -- 1393.086351638.213601927.22219 X 0.99026 -0.11582 0.07724 Y 0.11430 0.99316 0.02379 Z -0.07947 -0.01473 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04494 Rotational constants (GHZ): 1.29550 1.10165 0.93645 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.1 (Joules/Mol) 82.37001 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.43 211.04 260.78 319.67 (Kelvin) 363.75 426.70 471.74 481.99 577.61 615.01 655.10 706.41 791.46 858.69 868.64 1037.30 1121.26 1184.99 1209.64 1231.76 1319.08 1362.74 1366.69 1410.76 1423.50 1479.87 1495.77 1638.22 1649.10 1680.58 1701.59 1789.77 1878.85 1911.93 1934.47 1972.75 2063.17 2145.53 2302.58 2533.92 2543.23 3917.85 3925.18 3936.67 3947.07 3961.00 3986.91 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.672 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115963D-43 -43.935682 -101.165646 Total V=0 0.276621D+17 16.441886 37.858841 Vib (Bot) 0.180434D-57 -57.743682 -132.959742 Vib (Bot) 1 0.387097D+01 0.587820 1.353506 Vib (Bot) 2 0.210358D+01 0.322960 0.743642 Vib (Bot) 3 0.138371D+01 0.141045 0.324768 Vib (Bot) 4 0.110765D+01 0.044401 0.102238 Vib (Bot) 5 0.889452D+00 -0.050878 -0.117150 Vib (Bot) 6 0.770939D+00 -0.112980 -0.260146 Vib (Bot) 7 0.642487D+00 -0.192136 -0.442409 Vib (Bot) 8 0.570617D+00 -0.243655 -0.561036 Vib (Bot) 9 0.556026D+00 -0.254905 -0.586941 Vib (Bot) 10 0.443492D+00 -0.353114 -0.813076 Vib (Bot) 11 0.408425D+00 -0.388888 -0.895448 Vib (Bot) 12 0.375001D+00 -0.425967 -0.980826 Vib (Bot) 13 0.337418D+00 -0.471832 -1.086433 Vib (Bot) 14 0.285258D+00 -0.544762 -1.254361 Vib (Bot) 15 0.251012D+00 -0.600306 -1.382256 Vib (Bot) 16 0.246377D+00 -0.608401 -1.400894 Vib (V=0) 0.430413D+03 2.633885 6.064745 Vib (V=0) 1 0.440313D+01 0.643762 1.482316 Vib (V=0) 2 0.266219D+01 0.425239 0.979149 Vib (V=0) 3 0.197128D+01 0.294747 0.678681 Vib (V=0) 4 0.171527D+01 0.234333 0.539571 Vib (V=0) 5 0.152036D+01 0.181945 0.418944 Vib (V=0) 6 0.141888D+01 0.151947 0.349870 Vib (V=0) 7 0.131412D+01 0.118635 0.273166 Vib (V=0) 8 0.125869D+01 0.099917 0.230068 Vib (V=0) 9 0.124777D+01 0.096136 0.221360 Vib (V=0) 10 0.116835D+01 0.067571 0.155588 Vib (V=0) 11 0.114561D+01 0.059036 0.135936 Vib (V=0) 12 0.112500D+01 0.051153 0.117784 Vib (V=0) 13 0.110320D+01 0.042654 0.098216 Vib (V=0) 14 0.107565D+01 0.031671 0.072925 Vib (V=0) 15 0.105947D+01 0.025089 0.057769 Vib (V=0) 16 0.105741D+01 0.024242 0.055819 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750735D+06 5.875487 13.528808 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002226 -0.000005415 -0.000000435 2 6 0.000001913 0.000003763 -0.000000142 3 6 -0.000001245 0.000000829 -0.000002634 4 6 0.000003811 0.000000092 0.000004045 5 1 -0.000000168 -0.000000069 0.000000037 6 1 -0.000000300 -0.000000152 0.000000200 7 1 0.000000263 -0.000000161 -0.000000117 8 1 -0.000000127 0.000000234 0.000000748 9 8 -0.000003388 -0.000001533 -0.000003373 10 8 0.000000408 0.000000771 -0.000000121 11 16 0.000000842 0.000001137 0.000002490 12 6 0.000000662 0.000000369 -0.000000128 13 6 -0.000001072 0.000000081 -0.000000118 14 6 0.000000505 0.000000000 -0.000000137 15 1 -0.000000088 -0.000000024 0.000000079 16 1 0.000000052 0.000000097 -0.000000100 17 6 0.000000142 -0.000000072 -0.000000198 18 1 0.000000016 0.000000046 -0.000000089 19 1 -0.000000001 0.000000008 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005415 RMS 0.000001508 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004157 RMS 0.000000929 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 --- -0.07496 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04214 0.04429 0.04712 Eigenvalues --- 0.05447 0.07219 0.07904 0.08496 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15125 0.16088 Eigenvalues --- 0.18493 0.22374 0.25907 0.26451 0.26828 Eigenvalues --- 0.26897 0.27044 0.27599 0.27924 0.28068 Eigenvalues --- 0.28526 0.36633 0.37091 0.39171 0.44803 Eigenvalues --- 0.50192 0.53859 0.62496 0.75610 0.76645 Eigenvalues --- 0.81667 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D2 R2 1 -0.76462 0.23251 -0.18914 0.18349 -0.16937 D4 R6 R1 D17 D10 1 0.16461 0.16225 0.15558 -0.15018 -0.14113 Angle between quadratic step and forces= 73.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62152 0.00000 0.00000 0.00000 0.00000 2.62153 R2 2.66454 0.00000 0.00000 0.00000 0.00000 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R5 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R6 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R7 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R8 3.62423 0.00000 0.00000 0.00002 0.00002 3.62425 R9 2.81132 0.00000 0.00000 0.00000 0.00000 2.81132 R10 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.78079 0.00000 0.00000 0.00000 0.00000 2.78079 R12 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R13 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R14 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R15 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 A1 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A2 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A3 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A4 2.10213 0.00000 0.00000 0.00000 0.00000 2.10212 A5 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A6 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A7 2.11135 0.00000 0.00000 0.00000 0.00000 2.11134 A8 1.67338 0.00000 0.00000 0.00001 0.00001 1.67340 A9 2.08646 0.00000 0.00000 0.00000 0.00000 2.08647 A10 1.66841 0.00000 0.00000 -0.00001 -0.00001 1.66841 A11 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A12 1.63238 0.00000 0.00000 -0.00003 -0.00003 1.63235 A13 2.05871 0.00000 0.00000 0.00001 0.00001 2.05872 A14 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A15 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A16 2.09584 0.00000 0.00000 -0.00001 -0.00001 2.09583 A17 2.28108 0.00000 0.00000 0.00000 0.00000 2.28108 A18 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A19 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A20 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A21 2.01143 0.00000 0.00000 0.00000 0.00000 2.01144 A22 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A23 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A24 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A27 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A28 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A29 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 D1 -3.04095 0.00000 0.00000 0.00000 0.00000 -3.04095 D2 0.49157 0.00000 0.00000 -0.00001 -0.00001 0.49156 D3 -0.02877 0.00000 0.00000 0.00000 0.00000 -0.02877 D4 -2.77944 0.00000 0.00000 -0.00001 -0.00001 -2.77944 D5 0.02235 0.00000 0.00000 -0.00002 -0.00002 0.02233 D6 3.00284 0.00000 0.00000 0.00000 0.00000 3.00284 D7 -2.99129 0.00000 0.00000 -0.00002 -0.00002 -2.99131 D8 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D9 -0.47627 0.00000 0.00000 0.00002 0.00002 -0.47625 D10 2.64960 0.00000 0.00000 0.00003 0.00003 2.64963 D11 3.04034 0.00000 0.00000 0.00001 0.00001 3.04035 D12 -0.11698 0.00000 0.00000 0.00003 0.00003 -0.11695 D13 2.91656 0.00000 0.00000 0.00001 0.00001 2.91657 D14 -0.06302 0.00000 0.00000 -0.00001 -0.00001 -0.06303 D15 1.16878 0.00000 0.00000 0.00002 0.00002 1.16880 D16 -1.81079 0.00000 0.00000 -0.00001 -0.00001 -1.81080 D17 -0.53185 0.00000 0.00000 0.00004 0.00004 -0.53181 D18 2.77176 0.00000 0.00000 0.00001 0.00001 2.77177 D19 -1.12042 0.00000 0.00000 0.00005 0.00005 -1.12037 D20 3.03350 0.00000 0.00000 0.00005 0.00005 3.03355 D21 0.97745 0.00000 0.00000 0.00005 0.00005 0.97750 D22 0.51197 0.00000 0.00000 -0.00002 -0.00002 0.51195 D23 -2.61745 0.00000 0.00000 -0.00003 -0.00003 -2.61748 D24 -2.92510 0.00000 0.00000 0.00000 0.00000 -2.92510 D25 0.22866 0.00000 0.00000 -0.00001 -0.00001 0.22865 D26 -1.21231 0.00000 0.00000 -0.00002 -0.00002 -1.21234 D27 1.94145 0.00000 0.00000 -0.00003 -0.00003 1.94142 D28 -1.84489 0.00000 0.00000 -0.00006 -0.00006 -1.84495 D29 -0.01293 0.00000 0.00000 -0.00001 -0.00001 -0.01294 D30 -3.13846 0.00000 0.00000 -0.00002 -0.00002 -3.13848 D31 3.11602 0.00000 0.00000 0.00000 0.00000 3.11602 D32 -0.00951 0.00000 0.00000 -0.00001 -0.00001 -0.00952 D33 3.12217 0.00000 0.00000 0.00001 0.00001 3.12218 D34 -0.02154 0.00000 0.00000 0.00001 0.00001 -0.02153 D35 -0.00612 0.00000 0.00000 0.00000 0.00000 -0.00612 D36 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D37 0.01987 0.00000 0.00000 -0.00001 -0.00001 0.01985 D38 -3.13207 0.00000 0.00000 -0.00001 -0.00001 -3.13208 D39 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D40 -0.00750 0.00000 0.00000 0.00000 0.00000 -0.00750 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000074 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-1.891841D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,4) 1.41 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4794 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9179 -DE/DX = 0.0 ! ! R9 R(3,12) 1.4877 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0844 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4715 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4263 -DE/DX = 0.0 ! ! R13 R(12,13) 1.487 -DE/DX = 0.0 ! ! R14 R(12,17) 1.34 -DE/DX = 0.0 ! ! R15 R(13,14) 1.3414 -DE/DX = 0.0 ! ! R16 R(14,15) 1.08 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0796 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.708 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.5005 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3792 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.4429 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.6323 -DE/DX = 0.0 ! ! A6 A(8,2,13) 116.2525 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.9713 -DE/DX = 0.0 ! ! A8 A(4,3,9) 95.8777 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.5456 -DE/DX = 0.0 ! ! A10 A(7,3,9) 95.5931 -DE/DX = 0.0 ! ! A11 A(7,3,12) 117.2152 -DE/DX = 0.0 ! ! A12 A(9,3,12) 93.5286 -DE/DX = 0.0 ! ! A13 A(1,4,3) 117.9556 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.4217 -DE/DX = 0.0 ! ! A15 A(3,4,6) 120.9613 -DE/DX = 0.0 ! ! A16 A(3,9,11) 120.0828 -DE/DX = 0.0 ! ! A17 A(9,11,10) 130.6962 -DE/DX = 0.0 ! ! A18 A(3,12,13) 115.1685 -DE/DX = 0.0 ! ! A19 A(3,12,17) 120.7078 -DE/DX = 0.0 ! ! A20 A(13,12,17) 124.1197 -DE/DX = 0.0 ! ! A21 A(2,13,12) 115.2465 -DE/DX = 0.0 ! ! A22 A(2,13,14) 121.4023 -DE/DX = 0.0 ! ! A23 A(12,13,14) 123.3446 -DE/DX = 0.0 ! ! A24 A(13,14,15) 123.2968 -DE/DX = 0.0 ! ! A25 A(13,14,16) 123.6917 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.0092 -DE/DX = 0.0 ! ! A27 A(12,17,18) 123.4153 -DE/DX = 0.0 ! ! A28 A(12,17,19) 123.5075 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.0771 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -174.2335 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 28.1646 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) -1.6482 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) -159.25 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 1.2807 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 172.05 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -171.3882 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -0.6189 -DE/DX = 0.0 ! ! D9 D(1,2,13,12) -27.2884 -DE/DX = 0.0 ! ! D10 D(1,2,13,14) 151.8107 -DE/DX = 0.0 ! ! D11 D(8,2,13,12) 174.1986 -DE/DX = 0.0 ! ! D12 D(8,2,13,14) -6.7023 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 167.1064 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) -3.6106 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) 66.9663 -DE/DX = 0.0 ! ! D16 D(9,3,4,6) -103.7508 -DE/DX = 0.0 ! ! D17 D(12,3,4,1) -30.4728 -DE/DX = 0.0 ! ! D18 D(12,3,4,6) 158.8101 -DE/DX = 0.0 ! ! D19 D(4,3,9,11) -64.1955 -DE/DX = 0.0 ! ! D20 D(7,3,9,11) 173.8069 -DE/DX = 0.0 ! ! D21 D(12,3,9,11) 56.004 -DE/DX = 0.0 ! ! D22 D(4,3,12,13) 29.3339 -DE/DX = 0.0 ! ! D23 D(4,3,12,17) -149.9687 -DE/DX = 0.0 ! ! D24 D(7,3,12,13) -167.596 -DE/DX = 0.0 ! ! D25 D(7,3,12,17) 13.1014 -DE/DX = 0.0 ! ! D26 D(9,3,12,13) -69.4605 -DE/DX = 0.0 ! ! D27 D(9,3,12,17) 111.237 -DE/DX = 0.0 ! ! D28 D(3,9,11,10) -105.7042 -DE/DX = 0.0 ! ! D29 D(3,12,13,2) -0.7411 -DE/DX = 0.0 ! ! D30 D(3,12,13,14) -179.8206 -DE/DX = 0.0 ! ! D31 D(17,12,13,2) 178.5346 -DE/DX = 0.0 ! ! D32 D(17,12,13,14) -0.5449 -DE/DX = 0.0 ! ! D33 D(3,12,17,18) 178.887 -DE/DX = 0.0 ! ! D34 D(3,12,17,19) -1.2339 -DE/DX = 0.0 ! ! D35 D(13,12,17,18) -0.3505 -DE/DX = 0.0 ! ! D36 D(13,12,17,19) 179.5286 -DE/DX = 0.0 ! ! D37 D(2,13,14,15) 1.1382 -DE/DX = 0.0 ! ! D38 D(2,13,14,16) -179.4544 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) -179.8373 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 10:07:07 2017.