Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8712. 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 12-Mar-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_EXO_PM6. chk 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 -0.22429 1.90044 -0.68922 C 0.72071 0.95608 -0.40372 C 0.60642 -0.4141 -0.91867 C -0.44584 -0.81773 -1.67651 H 1.84419 2.26149 0.9357 H -0.90514 1.8331 -1.53175 C 1.79689 1.24641 0.54054 C 1.62195 -1.38073 -0.48575 H -0.57757 -1.84371 -1.9838 C 2.6122 -1.03824 0.36705 C 2.70212 0.30904 0.90059 H 1.5419 -2.38927 -0.88896 H 3.36858 -1.7559 0.68335 H 3.51265 0.52661 1.59198 O -1.78649 1.12088 0.2864 S -2.11854 -0.27756 0.32543 O -1.94505 -1.30579 1.28121 H -0.24279 2.86596 -0.19688 H -1.1339 -0.14506 -2.16329 Add virtual bond connecting atoms O15 and C1 Dist= 3.78D+00. Add virtual bond connecting atoms O15 and H6 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3661 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0853 calculate D2E/DX2 analytically ! ! R3 R(1,15) 2.0 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.084 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4682 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4608 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3581 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4673 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0791 calculate D2E/DX2 analytically ! ! R10 R(4,19) 1.0784 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,15) 2.1424 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3519 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.351 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4519 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0896 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0873 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4379 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4145 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.5919 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 99.7254 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 122.182 calculate D2E/DX2 analytically ! ! A4 A(6,1,18) 113.4006 calculate D2E/DX2 analytically ! ! A5 A(15,1,18) 96.4474 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 121.1956 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 120.4831 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 118.0034 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 122.2343 calculate D2E/DX2 analytically ! ! A10 A(2,3,8) 117.221 calculate D2E/DX2 analytically ! ! A11 A(4,3,8) 120.3362 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 122.4158 calculate D2E/DX2 analytically ! ! A13 A(3,4,19) 124.1155 calculate D2E/DX2 analytically ! ! A14 A(9,4,19) 112.7465 calculate D2E/DX2 analytically ! ! A15 A(2,7,5) 116.8239 calculate D2E/DX2 analytically ! ! A16 A(2,7,11) 121.8445 calculate D2E/DX2 analytically ! ! A17 A(5,7,11) 121.3283 calculate D2E/DX2 analytically ! ! A18 A(3,8,10) 121.7708 calculate D2E/DX2 analytically ! ! A19 A(3,8,12) 116.7399 calculate D2E/DX2 analytically ! ! A20 A(10,8,12) 121.4887 calculate D2E/DX2 analytically ! ! A21 A(8,10,11) 120.8387 calculate D2E/DX2 analytically ! ! A22 A(8,10,13) 121.6749 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 117.4861 calculate D2E/DX2 analytically ! ! A24 A(7,11,10) 120.2692 calculate D2E/DX2 analytically ! ! A25 A(7,11,14) 121.9873 calculate D2E/DX2 analytically ! ! A26 A(10,11,14) 117.7433 calculate D2E/DX2 analytically ! ! A27 A(1,15,16) 124.9401 calculate D2E/DX2 analytically ! ! A28 A(6,15,16) 116.1917 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 134.1872 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -20.9193 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 165.685 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 66.1453 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -107.2504 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 170.1774 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,7) -3.2183 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -40.4339 calculate D2E/DX2 analytically ! ! D8 D(18,1,15,16) -164.7102 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.2647 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -176.03 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) 172.2898 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,8) -2.4754 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,5) -4.4546 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,11) 176.2004 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,5) -178.0571 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,11) 2.5979 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,9) -174.4869 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,19) 15.963 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,9) 0.1192 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,19) -169.4309 calculate D2E/DX2 analytically ! ! D21 D(2,3,8,10) 1.0004 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,12) -178.7468 calculate D2E/DX2 analytically ! ! D23 D(4,3,8,10) -173.8695 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,12) 6.3834 calculate D2E/DX2 analytically ! ! D25 D(2,7,11,10) -1.0926 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,14) 179.0873 calculate D2E/DX2 analytically ! ! D27 D(5,7,11,10) 179.5917 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,14) -0.2284 calculate D2E/DX2 analytically ! ! D29 D(3,8,10,11) 0.5337 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,13) -179.6693 calculate D2E/DX2 analytically ! ! D31 D(12,8,10,11) -179.7311 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,13) 0.0659 calculate D2E/DX2 analytically ! ! D33 D(8,10,11,7) -0.5237 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,14) 179.3039 calculate D2E/DX2 analytically ! ! D35 D(13,10,11,7) 179.671 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) -0.5014 calculate D2E/DX2 analytically ! ! D37 D(1,15,16,17) 101.5757 calculate D2E/DX2 analytically ! ! D38 D(6,15,16,17) 135.2548 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224289 1.900443 -0.689217 2 6 0 0.720712 0.956083 -0.403716 3 6 0 0.606417 -0.414103 -0.918665 4 6 0 -0.445838 -0.817733 -1.676513 5 1 0 1.844187 2.261490 0.935698 6 1 0 -0.905144 1.833099 -1.531750 7 6 0 1.796890 1.246411 0.540539 8 6 0 1.621950 -1.380729 -0.485753 9 1 0 -0.577570 -1.843712 -1.983797 10 6 0 2.612199 -1.038236 0.367052 11 6 0 2.702122 0.309042 0.900593 12 1 0 1.541904 -2.389273 -0.888957 13 1 0 3.368584 -1.755897 0.683349 14 1 0 3.512648 0.526606 1.591976 15 8 0 -1.786488 1.120884 0.286396 16 16 0 -2.118537 -0.277562 0.325429 17 8 0 -1.945049 -1.305794 1.281212 18 1 0 -0.242790 2.865955 -0.196876 19 1 0 -1.133903 -0.145060 -2.163293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366145 0.000000 3 C 2.469786 1.468212 0.000000 4 C 2.900400 2.475333 1.358121 0.000000 5 H 2.655051 2.181814 3.482748 4.642141 0.000000 6 H 1.085339 2.164492 2.776798 2.694221 3.718957 7 C 2.454633 1.460845 2.510739 3.769063 1.090309 8 C 3.770422 2.505923 1.467340 2.451657 3.916079 9 H 3.977366 3.467138 2.140120 1.079078 5.589369 10 C 4.218673 2.854665 2.462879 3.684613 3.435315 11 C 3.691061 2.458835 2.867859 4.221463 2.132918 12 H 4.643382 3.478681 2.185707 2.653507 5.005031 13 H 5.306741 3.943066 3.463586 4.582457 4.304284 14 H 4.588678 3.458633 3.954040 5.306588 2.494852 15 O 2.000000 2.605660 3.087775 3.067343 3.860619 16 S 3.059639 3.180388 2.998631 2.664109 4.745777 17 O 4.138062 3.880896 3.484903 3.351712 5.215669 18 H 1.083954 2.149123 3.464233 3.974935 2.450219 19 H 2.680369 2.783563 2.156431 1.078368 4.925875 6 7 8 9 10 6 H 0.000000 7 C 3.455369 0.000000 8 C 4.220072 2.825906 0.000000 9 H 3.718950 4.643188 2.701181 0.000000 10 C 4.921556 2.431962 1.350989 4.043502 0.000000 11 C 4.609925 1.351941 2.438043 4.869336 1.451864 12 H 4.922362 3.914930 1.089101 2.447137 2.132696 13 H 6.004357 3.391824 2.135013 4.763771 1.089587 14 H 5.566100 2.137163 3.395530 5.927431 2.181737 15 O 2.142352 3.594571 4.297875 3.924804 4.900689 16 S 3.062079 4.207058 3.983244 3.187464 4.791682 17 O 4.341291 4.589603 3.981364 3.580452 4.655726 18 H 1.813117 2.706843 4.647045 5.048379 4.869464 19 H 2.089088 4.223322 3.454815 1.796425 4.608003 11 12 13 14 15 11 C 0.000000 12 H 3.439404 0.000000 13 H 2.180674 2.492001 0.000000 14 H 1.087335 4.305951 2.460930 0.000000 15 O 4.602602 4.978037 5.916773 5.489859 0.000000 16 S 4.890161 4.396918 5.694039 5.827613 1.437857 17 O 4.934447 4.247635 5.366072 5.765477 2.627464 18 H 4.051512 5.592989 5.931133 4.772406 2.379460 19 H 4.930385 3.717575 5.565120 6.011956 2.833630 16 17 18 19 16 S 0.000000 17 O 1.414525 0.000000 18 H 3.697692 4.741932 0.000000 19 H 2.679701 3.724228 3.705009 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 0.224289 1.900443 0.689217 2 6 0 -0.720712 0.956083 0.403716 3 6 0 -0.606417 -0.414103 0.918665 4 6 0 0.445838 -0.817733 1.676513 5 1 0 -1.844187 2.261490 -0.935698 6 1 0 0.905144 1.833099 1.531750 7 6 0 -1.796890 1.246411 -0.540539 8 6 0 -1.621950 -1.380729 0.485753 9 1 0 0.577570 -1.843712 1.983797 10 6 0 -2.612199 -1.038236 -0.367052 11 6 0 -2.702122 0.309042 -0.900593 12 1 0 -1.541904 -2.389273 0.888957 13 1 0 -3.368584 -1.755897 -0.683349 14 1 0 -3.512648 0.526606 -1.591976 15 8 0 1.786488 1.120884 -0.286396 16 16 0 2.118537 -0.277562 -0.325429 17 8 0 1.945049 -1.305794 -1.281212 18 1 0 0.242790 2.865955 0.196876 19 1 0 1.133903 -0.145060 2.163293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6062841 0.7702502 0.6827249 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 338.9537238000 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=1902639. 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) = -0.280993874469E-02 A.U. after 22 cycles NFock= 21 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=9.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.68D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=1.13D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.79D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.00D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.00D-08 Max=1.83D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.96D-09 Max=3.61D-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 -- -1.18011 -1.10860 -1.08593 -1.01022 -0.98426 Alpha occ. eigenvalues -- -0.89823 -0.83807 -0.76710 -0.74922 -0.71301 Alpha occ. eigenvalues -- -0.62767 -0.60619 -0.58740 -0.56872 -0.54908 Alpha occ. eigenvalues -- -0.54102 -0.52170 -0.51804 -0.50604 -0.48977 Alpha occ. eigenvalues -- -0.47992 -0.45102 -0.44666 -0.43457 -0.42485 Alpha occ. eigenvalues -- -0.39413 -0.37670 -0.34861 -0.30516 Alpha virt. eigenvalues -- -0.02708 -0.01658 0.01467 0.03904 0.04700 Alpha virt. eigenvalues -- 0.09754 0.10551 0.14682 0.14937 0.16449 Alpha virt. eigenvalues -- 0.17514 0.19095 0.19677 0.20037 0.21378 Alpha virt. eigenvalues -- 0.21471 0.21847 0.22015 0.22153 0.22963 Alpha virt. eigenvalues -- 0.23075 0.23183 0.24077 0.28566 0.29524 Alpha virt. eigenvalues -- 0.29958 0.30787 0.33637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.118102 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.143280 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.829433 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.504473 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858519 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852474 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 4.084256 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.233324 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.833090 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.074124 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.207689 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842991 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859138 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.849153 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.600329 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.843877 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576109 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853146 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.836491 Mulliken charges: 1 1 C -0.118102 2 C -0.143280 3 C 0.170567 4 C -0.504473 5 H 0.141481 6 H 0.147526 7 C -0.084256 8 C -0.233324 9 H 0.166910 10 C -0.074124 11 C -0.207689 12 H 0.157009 13 H 0.140862 14 H 0.150847 15 O -0.600329 16 S 1.156123 17 O -0.576109 18 H 0.146854 19 H 0.163509 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.176277 2 C -0.143280 3 C 0.170567 4 C -0.174054 7 C 0.057225 8 C -0.076315 10 C 0.066738 11 C -0.056842 15 O -0.600329 16 S 1.156123 17 O -0.576109 APT charges: 1 1 C -0.118102 2 C -0.143280 3 C 0.170567 4 C -0.504473 5 H 0.141481 6 H 0.147526 7 C -0.084256 8 C -0.233324 9 H 0.166910 10 C -0.074124 11 C -0.207689 12 H 0.157009 13 H 0.140862 14 H 0.150847 15 O -0.600329 16 S 1.156123 17 O -0.576109 18 H 0.146854 19 H 0.163509 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.176277 2 C -0.143280 3 C 0.170567 4 C -0.174054 7 C 0.057225 8 C -0.076315 10 C 0.066738 11 C -0.056842 15 O -0.600329 16 S 1.156123 17 O -0.576109 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5650 Y= 1.2742 Z= 1.7267 Tot= 2.2191 N-N= 3.389537238000D+02 E-N=-6.065000232719D+02 KE=-3.438908854117D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 89.979 5.191 117.754 23.664 4.527 55.802 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 0.008710603 0.004355112 -0.005388620 2 6 -0.000006178 0.000028020 0.000011978 3 6 -0.000040642 -0.000074940 -0.000051654 4 6 -0.002074565 0.000691039 0.002505799 5 1 0.000003246 0.000001046 -0.000006933 6 1 -0.000014035 0.000013365 -0.000014893 7 6 0.000038581 -0.000009945 0.000002395 8 6 0.000000786 0.000026273 0.000012033 9 1 0.000002472 -0.000010540 0.000006038 10 6 0.000000168 0.000000675 0.000000703 11 6 -0.000013105 0.000000121 -0.000005560 12 1 0.000002308 -0.000006527 0.000005565 13 1 0.000004410 -0.000004366 -0.000009334 14 1 -0.000006040 0.000002438 0.000015851 15 8 -0.008717980 -0.004352335 0.005454189 16 16 0.002143946 -0.000636174 -0.002552787 17 8 -0.000016282 -0.000019764 0.000036563 18 1 -0.000023564 -0.000012618 -0.000023264 19 1 0.000005872 0.000009119 0.000001931 ------------------------------------------------------------------- Cartesian Forces: Max 0.008717980 RMS 0.002181137 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007459325 RMS 0.001820637 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05148 0.00480 0.00603 0.00832 0.01058 Eigenvalues --- 0.01480 0.01554 0.01676 0.01967 0.02088 Eigenvalues --- 0.02272 0.02319 0.02768 0.03019 0.03212 Eigenvalues --- 0.03460 0.04821 0.06383 0.07035 0.08315 Eigenvalues --- 0.08708 0.10024 0.10447 0.10911 0.10979 Eigenvalues --- 0.11074 0.11181 0.11233 0.14752 0.15011 Eigenvalues --- 0.16462 0.16673 0.21831 0.25397 0.26263 Eigenvalues --- 0.26542 0.26949 0.27231 0.27592 0.27994 Eigenvalues --- 0.28069 0.38304 0.39913 0.40654 0.43807 Eigenvalues --- 0.48756 0.54223 0.64894 0.69442 0.70663 Eigenvalues --- 0.74544 Eigenvectors required to have negative eigenvalues: R3 D18 D1 D20 D3 1 0.53716 -0.32415 0.28769 -0.23346 0.23303 A2 A5 D2 A27 A28 1 0.21718 -0.20636 0.19842 0.19590 0.18726 RFO step: Lambda0=2.182462704D-04 Lambda=-6.51554983D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.10221180 RMS(Int)= 0.00741120 Iteration 2 RMS(Cart)= 0.01654080 RMS(Int)= 0.00044818 Iteration 3 RMS(Cart)= 0.00015842 RMS(Int)= 0.00044011 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00044011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58164 -0.00137 0.00000 -0.01231 -0.01231 2.56933 R2 2.05099 -0.00065 0.00000 -0.00336 -0.00315 2.04785 R3 3.77945 0.00746 0.00000 0.27098 0.27104 4.05049 R4 2.04838 -0.00002 0.00000 -0.00361 -0.00361 2.04477 R5 2.77452 -0.00164 0.00000 0.00203 0.00203 2.77655 R6 2.76060 -0.00018 0.00000 0.00526 0.00526 2.76586 R7 2.56648 -0.00001 0.00000 0.00805 0.00805 2.57453 R8 2.77287 -0.00014 0.00000 -0.00331 -0.00331 2.76956 R9 2.03916 0.00001 0.00000 0.00308 0.00308 2.04224 R10 2.03782 0.00000 0.00000 0.00619 0.00619 2.04401 R11 2.06038 0.00000 0.00000 0.00016 0.00016 2.06054 R12 4.04846 0.00134 0.00000 0.05209 0.05192 4.10038 R13 2.55480 0.00015 0.00000 -0.00151 -0.00151 2.55329 R14 2.55300 0.00020 0.00000 0.00053 0.00053 2.55353 R15 2.05810 0.00000 0.00000 0.00087 0.00087 2.05898 R16 2.74363 0.00036 0.00000 0.00053 0.00053 2.74415 R17 2.05902 0.00000 0.00000 0.00059 0.00059 2.05961 R18 2.05476 0.00001 0.00000 0.00106 0.00106 2.05582 R19 2.71716 0.00008 0.00000 0.00095 0.00095 2.71810 R20 2.67306 0.00004 0.00000 0.00939 0.00939 2.68246 A1 2.15709 0.00117 0.00000 0.01311 0.01087 2.16796 A2 1.74054 -0.00540 0.00000 -0.05268 -0.05243 1.68810 A3 2.13248 0.00036 0.00000 0.00741 0.00673 2.13921 A4 1.97921 -0.00102 0.00000 -0.00463 -0.00615 1.97306 A5 1.68332 0.00552 0.00000 0.06250 0.06272 1.74604 A6 2.11526 -0.00366 0.00000 -0.00033 -0.00034 2.11492 A7 2.10283 0.00294 0.00000 0.00191 0.00190 2.10473 A8 2.05955 0.00063 0.00000 -0.00244 -0.00246 2.05709 A9 2.13339 -0.00211 0.00000 -0.00466 -0.00468 2.12871 A10 2.04589 0.00032 0.00000 0.00252 0.00248 2.04838 A11 2.10026 0.00170 0.00000 0.00102 0.00099 2.10125 A12 2.13656 0.00000 0.00000 -0.00457 -0.00528 2.13128 A13 2.16622 -0.00001 0.00000 -0.00618 -0.00689 2.15934 A14 1.96780 0.00001 0.00000 0.00043 -0.00030 1.96750 A15 2.03896 0.00028 0.00000 -0.00144 -0.00143 2.03753 A16 2.12659 -0.00057 0.00000 -0.00039 -0.00040 2.12619 A17 2.11758 0.00028 0.00000 0.00185 0.00185 2.11943 A18 2.12530 -0.00045 0.00000 -0.00037 -0.00038 2.12492 A19 2.03750 0.00023 0.00000 0.00104 0.00104 2.03854 A20 2.12038 0.00022 0.00000 -0.00066 -0.00066 2.11972 A21 2.10903 0.00003 0.00000 0.00013 0.00012 2.10916 A22 2.12363 -0.00002 0.00000 -0.00042 -0.00041 2.12321 A23 2.05052 -0.00001 0.00000 0.00028 0.00029 2.05081 A24 2.09909 -0.00001 0.00000 0.00100 0.00099 2.10009 A25 2.12908 0.00000 0.00000 -0.00037 -0.00037 2.12871 A26 2.05501 0.00001 0.00000 -0.00063 -0.00063 2.05438 A27 2.18062 -0.00555 0.00000 -0.06215 -0.06349 2.11713 A28 2.02793 -0.00367 0.00000 -0.03891 -0.03730 1.99063 A29 2.34201 -0.00001 0.00000 -0.02499 -0.02499 2.31702 D1 -0.36511 0.00053 0.00000 0.05427 0.05421 -0.31090 D2 2.89175 0.00143 0.00000 0.06341 0.06337 2.95511 D3 1.15445 -0.00595 0.00000 -0.09379 -0.09370 1.06076 D4 -1.87187 -0.00505 0.00000 -0.08465 -0.08454 -1.95642 D5 2.97016 -0.00280 0.00000 -0.05101 -0.05107 2.91909 D6 -0.05617 -0.00190 0.00000 -0.04187 -0.04192 -0.09809 D7 -0.70571 0.00037 0.00000 0.00824 0.00675 -0.69896 D8 -2.87474 -0.00021 0.00000 -0.00393 -0.00313 -2.87787 D9 -0.02207 -0.00110 0.00000 0.00865 0.00865 -0.01342 D10 -3.07230 -0.00011 0.00000 0.02262 0.02262 -3.04969 D11 3.00702 -0.00182 0.00000 0.00000 0.00002 3.00704 D12 -0.04320 -0.00083 0.00000 0.01398 0.01398 -0.02922 D13 -0.07775 -0.00057 0.00000 -0.01432 -0.01431 -0.09206 D14 3.07528 -0.00025 0.00000 -0.01717 -0.01716 3.05812 D15 -3.10768 0.00059 0.00000 -0.00559 -0.00558 -3.11327 D16 0.04534 0.00091 0.00000 -0.00844 -0.00843 0.03691 D17 -3.04537 0.00055 0.00000 0.00205 0.00211 -3.04326 D18 0.27861 0.00055 0.00000 0.07605 0.07597 0.35458 D19 0.00208 -0.00054 0.00000 -0.01228 -0.01220 -0.01012 D20 -2.95713 -0.00055 0.00000 0.06171 0.06165 -2.89547 D21 0.01746 0.00022 0.00000 -0.01161 -0.01162 0.00584 D22 -3.11972 -0.00010 0.00000 -0.01161 -0.01163 -3.13135 D23 -3.03460 0.00140 0.00000 0.00240 0.00242 -3.03217 D24 0.11141 0.00108 0.00000 0.00240 0.00242 0.11383 D25 -0.01907 -0.00034 0.00000 -0.00053 -0.00052 -0.01959 D26 3.12566 -0.00029 0.00000 0.00262 0.00262 3.12829 D27 3.13447 -0.00001 0.00000 -0.00348 -0.00348 3.13099 D28 -0.00399 0.00005 0.00000 -0.00034 -0.00034 -0.00432 D29 0.00932 0.00034 0.00000 0.00296 0.00296 0.01227 D30 -3.13582 -0.00007 0.00000 0.00207 0.00207 -3.13375 D31 -3.13690 0.00068 0.00000 0.00296 0.00296 -3.13394 D32 0.00115 0.00026 0.00000 0.00208 0.00208 0.00323 D33 -0.00914 -0.00028 0.00000 0.00344 0.00344 -0.00570 D34 3.12944 -0.00034 0.00000 0.00043 0.00043 3.12987 D35 3.13585 0.00012 0.00000 0.00429 0.00429 3.14014 D36 -0.00875 0.00006 0.00000 0.00128 0.00128 -0.00747 D37 1.77283 0.00089 0.00000 0.01547 0.01560 1.78843 D38 2.36064 -0.00084 0.00000 -0.01448 -0.01461 2.34603 Item Value Threshold Converged? Maximum Force 0.007459 0.000450 NO RMS Force 0.001821 0.000300 NO Maximum Displacement 0.327346 0.001800 NO RMS Displacement 0.100886 0.001200 NO Predicted change in Energy=-3.338015D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183351 1.951933 -0.700501 2 6 0 0.739970 0.996750 -0.411183 3 6 0 0.578710 -0.385006 -0.883993 4 6 0 -0.502223 -0.775482 -1.615563 5 1 0 1.928309 2.305912 0.869969 6 1 0 -0.920602 1.867432 -1.490229 7 6 0 1.841979 1.280531 0.509283 8 6 0 1.560096 -1.372520 -0.426121 9 1 0 -0.668580 -1.807805 -1.888626 10 6 0 2.572575 -1.036943 0.403461 11 6 0 2.717950 0.324155 0.888227 12 1 0 1.437578 -2.392139 -0.790147 13 1 0 3.305719 -1.771092 0.737233 14 1 0 3.545043 0.535262 1.562663 15 8 0 -1.839440 1.003813 0.275573 16 16 0 -2.038966 -0.418447 0.196580 17 8 0 -1.791910 -1.478291 1.107988 18 1 0 -0.199591 2.914781 -0.207066 19 1 0 -1.135262 -0.090931 -2.163840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359633 0.000000 3 C 2.464892 1.469287 0.000000 4 C 2.894446 2.476769 1.362382 0.000000 5 H 2.655331 2.183439 3.484084 4.645466 0.000000 6 H 1.083674 2.163314 2.772894 2.678758 3.725466 7 C 2.452818 1.463630 2.512186 3.773254 1.090392 8 C 3.763892 2.507244 1.465588 2.454463 3.917435 9 H 3.972748 3.468772 2.142283 1.080707 5.592526 10 C 4.212748 2.856220 2.461312 3.687710 3.436188 11 C 3.686634 2.460337 2.867058 4.224652 2.133361 12 H 4.637501 3.480638 2.185187 2.656637 5.006844 13 H 5.301095 3.944981 3.462107 4.585555 4.305443 14 H 4.585825 3.460849 3.953751 5.310324 2.495767 15 O 2.143427 2.669276 3.020076 2.920691 4.030471 16 S 3.141140 3.177206 2.832134 2.402689 4.859511 17 O 4.198158 3.852807 3.283763 3.094344 5.311956 18 H 1.082043 2.145526 3.457250 3.961502 2.461439 19 H 2.687153 2.787715 2.159210 1.081645 4.932983 6 7 8 9 10 6 H 0.000000 7 C 3.460398 0.000000 8 C 4.217047 2.827211 0.000000 9 H 3.705348 4.646579 2.700998 0.000000 10 C 4.921762 2.432212 1.351271 4.043882 0.000000 11 C 4.612789 1.351140 2.438615 4.870806 1.452143 12 H 4.918849 3.916703 1.089563 2.446222 2.132950 13 H 6.005184 3.392182 2.135288 4.763564 1.089898 14 H 5.571069 2.136694 3.396308 5.929247 2.182033 15 O 2.169829 3.699194 4.206683 3.736291 4.862809 16 S 3.053081 4.248063 3.775084 2.855933 4.657429 17 O 4.324786 4.601597 3.687903 3.217164 4.442958 18 H 1.806462 2.711445 4.639551 5.034920 4.865570 19 H 2.082071 4.229711 3.453563 1.800331 4.608040 11 12 13 14 15 11 C 0.000000 12 H 3.440137 0.000000 13 H 2.181359 2.491694 0.000000 14 H 1.087893 4.306599 2.461275 0.000000 15 O 4.648342 4.838088 5.863948 5.555969 0.000000 16 S 4.863957 4.117699 5.539640 5.827254 1.438359 17 O 4.861681 3.855856 5.119475 5.722254 2.618399 18 H 4.052537 5.584237 5.927588 4.776644 2.563951 19 H 4.933017 3.715117 5.564304 6.015330 2.764972 16 17 18 19 16 S 0.000000 17 O 1.419496 0.000000 18 H 3.828399 4.854269 0.000000 19 H 2.548633 3.613975 3.706582 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 0.108266 2.032217 0.543171 2 6 0 -0.766303 1.008015 0.356782 3 6 0 -0.497601 -0.330139 0.900792 4 6 0 0.638369 -0.610217 1.598799 5 1 0 -2.092049 2.163350 -0.937438 6 1 0 0.885263 2.040185 1.298527 7 6 0 -1.925430 1.168951 -0.522273 8 6 0 -1.435885 -1.400336 0.551149 9 1 0 0.881131 -1.612162 1.922993 10 6 0 -2.504749 -1.176909 -0.244806 11 6 0 -2.756885 0.140871 -0.800327 12 1 0 -1.233391 -2.386643 0.967492 13 1 0 -3.205532 -1.972330 -0.497959 14 1 0 -3.625967 0.260792 -1.443621 15 8 0 1.772949 1.125894 -0.457674 16 16 0 2.064012 -0.274503 -0.305866 17 8 0 1.841255 -1.401036 -1.140295 18 1 0 0.041625 2.962251 -0.005840 19 1 0 1.252406 0.143009 2.073736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6309174 0.8077731 0.6895464 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 340.5590830804 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_EXO_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998844 0.040923 -0.016721 -0.018874 Ang= 5.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.555045160172E-02 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001655471 0.002912835 -0.001697448 2 6 0.001417173 -0.002170699 0.000665963 3 6 0.003866781 0.001135879 0.000819604 4 6 -0.002485362 -0.000956045 -0.000207774 5 1 0.000038310 0.000013856 -0.000054369 6 1 0.000035653 0.000152205 -0.000416536 7 6 -0.000331427 0.000197828 -0.000613720 8 6 -0.000456727 0.000325715 -0.000540223 9 1 0.000647728 -0.000580517 -0.001043188 10 6 0.000254888 0.000418430 0.000303789 11 6 0.000143226 -0.000488995 0.000040169 12 1 -0.000044323 -0.000055407 0.000070218 13 1 0.000000283 -0.000025579 0.000007925 14 1 -0.000011585 0.000000404 0.000007696 15 8 -0.003454358 -0.000126629 0.002532440 16 16 -0.002706353 -0.001077813 0.000776347 17 8 0.000183105 -0.000860051 0.001206603 18 1 0.000524013 0.000695058 -0.000220770 19 1 0.000723504 0.000489525 -0.001636724 ------------------------------------------------------------------- Cartesian Forces: Max 0.003866781 RMS 0.001206929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008119995 RMS 0.001803140 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06370 0.00473 0.00593 0.00831 0.01059 Eigenvalues --- 0.01480 0.01615 0.01714 0.02072 0.02105 Eigenvalues --- 0.02276 0.02334 0.02819 0.03033 0.03323 Eigenvalues --- 0.03464 0.04828 0.06618 0.07204 0.08365 Eigenvalues --- 0.08715 0.10309 0.10534 0.10936 0.11062 Eigenvalues --- 0.11158 0.11227 0.12817 0.14753 0.15088 Eigenvalues --- 0.16524 0.16701 0.21997 0.25383 0.26263 Eigenvalues --- 0.26546 0.26958 0.27221 0.27591 0.28003 Eigenvalues --- 0.28069 0.38436 0.39917 0.40715 0.43806 Eigenvalues --- 0.48854 0.54336 0.64894 0.69464 0.70695 Eigenvalues --- 0.74764 Eigenvectors required to have negative eigenvalues: R3 D1 D2 D18 A2 1 -0.72104 -0.29925 -0.22343 0.18730 -0.18498 R12 A5 A28 A27 D3 1 -0.17452 0.15729 -0.15448 -0.14902 -0.14593 RFO step: Lambda0=1.429004748D-03 Lambda=-1.01190688D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02504315 RMS(Int)= 0.00062669 Iteration 2 RMS(Cart)= 0.00074970 RMS(Int)= 0.00024461 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00024460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56933 0.00328 0.00000 0.01575 0.01575 2.58508 R2 2.04785 0.00019 0.00000 0.00204 0.00207 2.04991 R3 4.05049 0.00650 0.00000 -0.08586 -0.08589 3.96460 R4 2.04477 0.00051 0.00000 0.00273 0.00273 2.04750 R5 2.77655 0.00037 0.00000 -0.01407 -0.01406 2.76249 R6 2.76586 -0.00025 0.00000 -0.00763 -0.00763 2.75823 R7 2.57453 0.00273 0.00000 0.01479 0.01479 2.58932 R8 2.76956 -0.00037 0.00000 -0.00666 -0.00666 2.76291 R9 2.04224 0.00072 0.00000 0.00174 0.00174 2.04398 R10 2.04401 0.00072 0.00000 0.00225 0.00225 2.04626 R11 2.06054 0.00000 0.00000 -0.00010 -0.00010 2.06045 R12 4.10038 0.00111 0.00000 -0.01665 -0.01663 4.08375 R13 2.55329 0.00013 0.00000 0.00396 0.00395 2.55724 R14 2.55353 0.00015 0.00000 0.00382 0.00382 2.55735 R15 2.05898 0.00003 0.00000 -0.00016 -0.00016 2.05881 R16 2.74415 -0.00064 0.00000 -0.00513 -0.00513 2.73902 R17 2.05961 0.00002 0.00000 0.00033 0.00033 2.05994 R18 2.05582 0.00000 0.00000 -0.00033 -0.00033 2.05549 R19 2.71810 0.00216 0.00000 0.02178 0.02178 2.73988 R20 2.68246 0.00145 0.00000 0.00840 0.00840 2.69086 A1 2.16796 -0.00071 0.00000 -0.00417 -0.00478 2.16317 A2 1.68810 0.00812 0.00000 0.01415 0.01424 1.70234 A3 2.13921 -0.00056 0.00000 -0.00460 -0.00509 2.13412 A4 1.97306 0.00113 0.00000 0.00433 0.00373 1.97679 A5 1.74604 -0.00496 0.00000 0.01026 0.01032 1.75636 A6 2.11492 0.00304 0.00000 -0.00662 -0.00664 2.10829 A7 2.10473 -0.00253 0.00000 0.00117 0.00115 2.10588 A8 2.05709 -0.00040 0.00000 0.00435 0.00434 2.06142 A9 2.12871 0.00110 0.00000 -0.00636 -0.00639 2.12231 A10 2.04838 -0.00005 0.00000 0.00236 0.00233 2.05070 A11 2.10125 -0.00095 0.00000 0.00241 0.00236 2.10361 A12 2.13128 -0.00025 0.00000 -0.00879 -0.00993 2.12134 A13 2.15934 -0.00041 0.00000 -0.00886 -0.01000 2.14934 A14 1.96750 0.00017 0.00000 -0.00077 -0.00197 1.96552 A15 2.03753 -0.00022 0.00000 0.00355 0.00355 2.04108 A16 2.12619 0.00044 0.00000 -0.00240 -0.00240 2.12379 A17 2.11943 -0.00022 0.00000 -0.00116 -0.00116 2.11828 A18 2.12492 0.00029 0.00000 -0.00249 -0.00250 2.12242 A19 2.03854 -0.00012 0.00000 0.00319 0.00320 2.04173 A20 2.11972 -0.00016 0.00000 -0.00070 -0.00070 2.11902 A21 2.10916 -0.00012 0.00000 -0.00001 -0.00003 2.10913 A22 2.12321 0.00005 0.00000 -0.00194 -0.00194 2.12128 A23 2.05081 0.00008 0.00000 0.00195 0.00196 2.05276 A24 2.10009 -0.00013 0.00000 -0.00158 -0.00159 2.09850 A25 2.12871 0.00006 0.00000 -0.00103 -0.00102 2.12769 A26 2.05438 0.00007 0.00000 0.00259 0.00260 2.05698 A27 2.11713 0.00541 0.00000 -0.00726 -0.00731 2.10982 A28 1.99063 0.00382 0.00000 -0.01258 -0.01250 1.97813 A29 2.31702 -0.00082 0.00000 -0.03088 -0.03088 2.28614 D1 -0.31090 0.00111 0.00000 -0.07098 -0.07090 -0.38180 D2 2.95511 0.00012 0.00000 -0.06073 -0.06068 2.89443 D3 1.06076 0.00372 0.00000 -0.02593 -0.02592 1.03484 D4 -1.95642 0.00273 0.00000 -0.01567 -0.01570 -1.97212 D5 2.91909 0.00316 0.00000 -0.00486 -0.00489 2.91420 D6 -0.09809 0.00217 0.00000 0.00539 0.00533 -0.09276 D7 -0.69896 0.00030 0.00000 -0.00120 -0.00131 -0.70027 D8 -2.87787 -0.00020 0.00000 -0.00332 -0.00323 -2.88110 D9 -0.01342 0.00109 0.00000 0.00679 0.00682 -0.00661 D10 -3.04969 0.00014 0.00000 0.02368 0.02368 -3.02600 D11 3.00704 0.00189 0.00000 -0.00339 -0.00334 3.00370 D12 -0.02922 0.00095 0.00000 0.01351 0.01352 -0.01570 D13 -0.09206 0.00054 0.00000 -0.01781 -0.01783 -0.10989 D14 3.05812 0.00019 0.00000 -0.01674 -0.01674 3.04138 D15 -3.11327 -0.00067 0.00000 -0.00713 -0.00712 -3.12038 D16 0.03691 -0.00102 0.00000 -0.00606 -0.00603 0.03088 D17 -3.04326 -0.00151 0.00000 -0.00169 -0.00154 -3.04480 D18 0.35458 0.00094 0.00000 0.09103 0.09086 0.44543 D19 -0.01012 -0.00048 0.00000 -0.01911 -0.01894 -0.02906 D20 -2.89547 0.00197 0.00000 0.07360 0.07346 -2.82202 D21 0.00584 -0.00029 0.00000 -0.01252 -0.01252 -0.00669 D22 -3.13135 -0.00001 0.00000 -0.01277 -0.01279 3.13905 D23 -3.03217 -0.00135 0.00000 0.00465 0.00471 -3.02746 D24 0.11383 -0.00107 0.00000 0.00440 0.00444 0.11827 D25 -0.01959 0.00039 0.00000 -0.00336 -0.00338 -0.02297 D26 3.12829 0.00034 0.00000 -0.00191 -0.00193 3.12636 D27 3.13099 0.00002 0.00000 -0.00226 -0.00226 3.12873 D28 -0.00432 -0.00002 0.00000 -0.00081 -0.00081 -0.00513 D29 0.01227 -0.00035 0.00000 0.00325 0.00325 0.01552 D30 -3.13375 0.00007 0.00000 0.00259 0.00258 -3.13117 D31 -3.13394 -0.00064 0.00000 0.00352 0.00354 -3.13040 D32 0.00323 -0.00022 0.00000 0.00286 0.00286 0.00610 D33 -0.00570 0.00031 0.00000 0.00507 0.00505 -0.00065 D34 3.12987 0.00035 0.00000 0.00366 0.00364 3.13352 D35 3.14014 -0.00009 0.00000 0.00571 0.00571 -3.13734 D36 -0.00747 -0.00005 0.00000 0.00431 0.00430 -0.00317 D37 1.78843 -0.00004 0.00000 -0.00265 -0.00255 1.78588 D38 2.34603 0.00042 0.00000 0.00068 0.00059 2.34662 Item Value Threshold Converged? Maximum Force 0.008120 0.000450 NO RMS Force 0.001803 0.000300 NO Maximum Displacement 0.086602 0.001800 NO RMS Displacement 0.024973 0.001200 NO Predicted change in Energy= 2.167805D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204572 1.944547 -0.677721 2 6 0 0.738728 0.992882 -0.402316 3 6 0 0.573838 -0.381988 -0.870860 4 6 0 -0.526138 -0.768060 -1.590911 5 1 0 1.938926 2.309733 0.857438 6 1 0 -0.914171 1.875203 -1.495267 7 6 0 1.845798 1.282578 0.503711 8 6 0 1.546661 -1.372568 -0.412596 9 1 0 -0.691033 -1.802292 -1.861275 10 6 0 2.568718 -1.035964 0.408073 11 6 0 2.725028 0.325374 0.880474 12 1 0 1.414447 -2.394996 -0.764902 13 1 0 3.298974 -1.773451 0.741396 14 1 0 3.559405 0.540318 1.544364 15 8 0 -1.828670 1.000671 0.256570 16 16 0 -2.017742 -0.432933 0.150752 17 8 0 -1.749599 -1.481168 1.076450 18 1 0 -0.218668 2.906490 -0.179308 19 1 0 -1.111924 -0.082462 -2.190365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367966 0.000000 3 C 2.460893 1.461844 0.000000 4 C 2.880201 2.472561 1.370209 0.000000 5 H 2.661702 2.182098 3.477908 4.641526 0.000000 6 H 1.084768 2.169126 2.774701 2.673304 3.723466 7 C 2.457235 1.459593 2.505615 3.770761 1.090341 8 C 3.760367 2.499642 1.462067 2.459746 3.914869 9 H 3.959324 3.462048 2.144314 1.081630 5.587203 10 C 4.213495 2.849879 2.458232 3.694028 3.433986 11 C 3.692188 2.456930 2.862717 4.227697 2.134519 12 H 4.632544 3.473583 2.184045 2.663660 5.004152 13 H 5.302097 3.938976 3.458598 4.591508 4.305297 14 H 4.590975 3.456963 3.949376 5.313517 2.495726 15 O 2.097975 2.650609 2.992472 2.870224 4.033543 16 S 3.102638 3.152295 2.786140 2.317452 4.865886 17 O 4.147258 3.807814 3.224682 3.019966 5.293781 18 H 1.083488 2.151333 3.452592 3.948351 2.467017 19 H 2.687033 2.788978 2.161620 1.082836 4.931469 6 7 8 9 10 6 H 0.000000 7 C 3.458981 0.000000 8 C 4.216146 2.824695 0.000000 9 H 3.702394 4.641669 2.700112 0.000000 10 C 4.922207 2.430514 1.353293 4.045143 0.000000 11 C 4.614097 1.353232 2.437947 4.869663 1.449426 12 H 4.918383 3.914076 1.089477 2.446708 2.134287 13 H 6.005491 3.392274 2.136119 4.763914 1.090075 14 H 5.570831 2.137840 3.397052 5.928948 2.181120 15 O 2.161030 3.693544 4.180061 3.692708 4.848491 16 S 3.042160 4.241992 3.728974 2.771923 4.633086 17 O 4.310093 4.570908 3.618616 3.139094 4.392357 18 H 1.810808 2.713968 4.634775 5.022426 4.863895 19 H 2.086797 4.227233 3.448610 1.800906 4.605233 11 12 13 14 15 11 C 0.000000 12 H 3.438793 0.000000 13 H 2.180325 2.491323 0.000000 14 H 1.087721 4.306927 2.462947 0.000000 15 O 4.645584 4.805390 5.850089 5.558929 0.000000 16 S 4.858127 4.058084 5.514827 5.830433 1.449884 17 O 4.829523 3.773175 5.068114 5.700077 2.614953 18 H 4.055939 5.578148 5.926495 4.779503 2.532636 19 H 4.931388 3.709759 5.559738 6.013100 2.770270 16 17 18 19 16 S 0.000000 17 O 1.423944 0.000000 18 H 3.807539 4.813754 0.000000 19 H 2.534593 3.610414 3.711615 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 0.137987 2.025908 0.515857 2 6 0 -0.757346 1.004394 0.353930 3 6 0 -0.476547 -0.328215 0.885244 4 6 0 0.687570 -0.604205 1.553174 5 1 0 -2.113699 2.170235 -0.896140 6 1 0 0.898866 2.047582 1.288718 7 6 0 -1.933636 1.173047 -0.493601 8 6 0 -1.409889 -1.400984 0.545126 9 1 0 0.934515 -1.608972 1.868424 10 6 0 -2.499327 -1.175451 -0.225368 11 6 0 -2.770944 0.143968 -0.760338 12 1 0 -1.191282 -2.391177 0.943482 13 1 0 -3.199688 -1.974031 -0.470374 14 1 0 -3.656124 0.268805 -1.380023 15 8 0 1.759556 1.129102 -0.467886 16 16 0 2.046198 -0.281777 -0.296355 17 8 0 1.790120 -1.396655 -1.144344 18 1 0 0.060130 2.956147 -0.034179 19 1 0 1.263500 0.149483 2.075472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6546130 0.8199986 0.6947512 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5230478403 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_EXO_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000003 -0.005108 0.000582 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.529153233111E-02 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000469745 0.001204383 -0.000759601 2 6 -0.000024307 -0.001243747 0.000188071 3 6 0.004913069 0.001568873 0.001867269 4 6 -0.003908661 -0.001429311 -0.000032527 5 1 0.000013611 0.000022962 -0.000019819 6 1 -0.000095144 0.000036476 0.000128074 7 6 -0.000232189 0.000170569 -0.000253841 8 6 -0.000670453 0.000497360 -0.000870234 9 1 0.000578846 -0.000712732 -0.001192942 10 6 0.000431622 0.000531925 0.000470772 11 6 0.000086077 -0.000568493 -0.000093009 12 1 -0.000036615 -0.000068058 0.000057550 13 1 -0.000004277 -0.000028521 0.000030152 14 1 0.000022811 0.000006983 0.000022940 15 8 0.000280551 0.001243724 0.000222014 16 16 -0.002367721 -0.000232171 -0.000051078 17 8 0.000292399 -0.001075446 0.001243303 18 1 -0.000179058 -0.000298352 0.000289285 19 1 0.000429696 0.000373576 -0.001246377 ------------------------------------------------------------------- Cartesian Forces: Max 0.004913069 RMS 0.001095322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005399988 RMS 0.001267213 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04382 0.00266 0.00527 0.00825 0.00895 Eigenvalues --- 0.01064 0.01491 0.01717 0.01949 0.02126 Eigenvalues --- 0.02275 0.02314 0.02788 0.03026 0.03207 Eigenvalues --- 0.03561 0.04895 0.06589 0.07224 0.08387 Eigenvalues --- 0.08731 0.10315 0.10541 0.10935 0.11032 Eigenvalues --- 0.11160 0.11216 0.12836 0.14754 0.15081 Eigenvalues --- 0.16511 0.16707 0.22076 0.25408 0.26263 Eigenvalues --- 0.26552 0.26959 0.27228 0.27593 0.28006 Eigenvalues --- 0.28069 0.38417 0.39916 0.40737 0.43800 Eigenvalues --- 0.48842 0.54354 0.64892 0.69471 0.70717 Eigenvalues --- 0.74849 Eigenvectors required to have negative eigenvalues: R3 D1 R12 D2 A2 1 0.80965 0.26567 0.20516 0.20495 0.14529 D11 R19 A28 D12 R1 1 0.13018 -0.12758 0.10718 0.09222 -0.09184 RFO step: Lambda0=2.601609465D-04 Lambda=-1.32904105D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08420662 RMS(Int)= 0.00459954 Iteration 2 RMS(Cart)= 0.00526408 RMS(Int)= 0.00174459 Iteration 3 RMS(Cart)= 0.00005361 RMS(Int)= 0.00174389 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00174389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58508 0.00150 0.00000 0.01139 0.01139 2.59647 R2 2.04991 0.00016 0.00000 -0.00015 -0.00020 2.04971 R3 3.96460 0.00210 0.00000 -0.03735 -0.03743 3.92717 R4 2.04750 -0.00013 0.00000 0.00025 0.00025 2.04774 R5 2.76249 0.00016 0.00000 -0.01749 -0.01757 2.74491 R6 2.75823 0.00002 0.00000 -0.00273 -0.00279 2.75544 R7 2.58932 0.00413 0.00000 0.02909 0.02909 2.61841 R8 2.76291 -0.00060 0.00000 -0.01131 -0.01135 2.75156 R9 2.04398 0.00089 0.00000 0.00715 0.00715 2.05113 R10 2.04626 0.00069 0.00000 0.00510 0.00510 2.05137 R11 2.06045 0.00002 0.00000 -0.00001 -0.00001 2.06044 R12 4.08375 -0.00015 0.00000 -0.03089 -0.03078 4.05298 R13 2.55724 0.00010 0.00000 0.00399 0.00403 2.56126 R14 2.55735 0.00033 0.00000 0.00598 0.00603 2.56339 R15 2.05881 0.00005 0.00000 0.00077 0.00077 2.05959 R16 2.73902 -0.00076 0.00000 -0.00757 -0.00747 2.73154 R17 2.05994 0.00003 0.00000 0.00039 0.00039 2.06033 R18 2.05549 0.00003 0.00000 0.00039 0.00039 2.05588 R19 2.73988 0.00148 0.00000 0.02026 0.02026 2.76015 R20 2.69086 0.00166 0.00000 0.01638 0.01638 2.70724 A1 2.16317 -0.00031 0.00000 -0.00282 -0.00307 2.16010 A2 1.70234 0.00540 0.00000 0.05672 0.05697 1.75931 A3 2.13412 -0.00070 0.00000 -0.00961 -0.00943 2.12469 A4 1.97679 0.00086 0.00000 0.00909 0.00885 1.98565 A5 1.75636 -0.00379 0.00000 -0.03882 -0.03867 1.71769 A6 2.10829 0.00286 0.00000 0.01378 0.01396 2.12224 A7 2.10588 -0.00229 0.00000 -0.01225 -0.01210 2.09378 A8 2.06142 -0.00049 0.00000 0.00098 0.00045 2.06187 A9 2.12231 0.00111 0.00000 -0.00454 -0.00464 2.11767 A10 2.05070 0.00006 0.00000 0.00505 0.00426 2.05497 A11 2.10361 -0.00111 0.00000 -0.00554 -0.00562 2.09799 A12 2.12134 -0.00021 0.00000 -0.02381 -0.03230 2.08905 A13 2.14934 -0.00039 0.00000 -0.03722 -0.04567 2.10367 A14 1.96552 0.00003 0.00000 -0.00880 -0.01873 1.94679 A15 2.04108 -0.00022 0.00000 0.00307 0.00322 2.04430 A16 2.12379 0.00042 0.00000 -0.00064 -0.00099 2.12280 A17 2.11828 -0.00021 0.00000 -0.00253 -0.00238 2.11589 A18 2.12242 0.00030 0.00000 -0.00094 -0.00125 2.12118 A19 2.04173 -0.00013 0.00000 0.00492 0.00505 2.04679 A20 2.11902 -0.00017 0.00000 -0.00394 -0.00381 2.11522 A21 2.10913 -0.00017 0.00000 -0.00183 -0.00199 2.10714 A22 2.12128 0.00008 0.00000 -0.00241 -0.00233 2.11895 A23 2.05276 0.00009 0.00000 0.00424 0.00432 2.05709 A24 2.09850 -0.00011 0.00000 -0.00183 -0.00202 2.09648 A25 2.12769 0.00005 0.00000 -0.00196 -0.00187 2.12582 A26 2.05698 0.00006 0.00000 0.00382 0.00391 2.06089 A27 2.10982 0.00413 0.00000 0.03738 0.03734 2.14716 A28 1.97813 0.00277 0.00000 0.02078 0.02080 1.99893 A29 2.28614 -0.00054 0.00000 -0.05724 -0.05724 2.22891 D1 -0.38180 0.00032 0.00000 -0.09236 -0.09228 -0.47408 D2 2.89443 -0.00036 0.00000 -0.11455 -0.11443 2.78000 D3 1.03484 0.00262 0.00000 -0.05394 -0.05404 0.98080 D4 -1.97212 0.00194 0.00000 -0.07613 -0.07619 -2.04831 D5 2.91420 0.00152 0.00000 -0.06498 -0.06503 2.84917 D6 -0.09276 0.00084 0.00000 -0.08718 -0.08718 -0.17994 D7 -0.70027 -0.00045 0.00000 -0.00854 -0.00895 -0.70922 D8 -2.88110 -0.00034 0.00000 -0.00525 -0.00487 -2.88597 D9 -0.00661 0.00035 0.00000 0.00716 0.00699 0.00038 D10 -3.02600 -0.00013 0.00000 0.05420 0.05412 -2.97189 D11 3.00370 0.00087 0.00000 0.02777 0.02777 3.03147 D12 -0.01570 0.00039 0.00000 0.07481 0.07491 0.05921 D13 -0.10989 0.00052 0.00000 -0.03611 -0.03624 -0.14613 D14 3.04138 0.00040 0.00000 -0.02491 -0.02499 3.01638 D15 -3.12038 -0.00039 0.00000 -0.05873 -0.05870 3.10410 D16 0.03088 -0.00051 0.00000 -0.04753 -0.04746 -0.01658 D17 -3.04480 -0.00135 0.00000 -0.02555 -0.02337 -3.06817 D18 0.44543 0.00071 0.00000 0.22724 0.22494 0.67037 D19 -0.02906 -0.00077 0.00000 -0.07327 -0.07096 -0.10002 D20 -2.82202 0.00129 0.00000 0.17952 0.17734 -2.64468 D21 -0.00669 -0.00002 0.00000 -0.05418 -0.05425 -0.06094 D22 3.13905 0.00004 0.00000 -0.06279 -0.06291 3.07613 D23 -3.02746 -0.00065 0.00000 -0.00773 -0.00774 -3.03520 D24 0.11827 -0.00060 0.00000 -0.01634 -0.01640 0.10188 D25 -0.02297 0.00026 0.00000 -0.00473 -0.00478 -0.02774 D26 3.12636 0.00017 0.00000 -0.00906 -0.00912 3.11724 D27 3.12873 0.00013 0.00000 0.00693 0.00690 3.13562 D28 -0.00513 0.00004 0.00000 0.00260 0.00255 -0.00258 D29 0.01552 -0.00025 0.00000 0.00235 0.00226 0.01778 D30 -3.13117 -0.00003 0.00000 0.00189 0.00181 -3.12936 D31 -3.13040 -0.00030 0.00000 0.01137 0.01128 -3.11912 D32 0.00610 -0.00009 0.00000 0.01090 0.01083 0.01692 D33 -0.00065 0.00013 0.00000 0.02861 0.02852 0.02787 D34 3.13352 0.00021 0.00000 0.03274 0.03269 -3.11698 D35 -3.13734 -0.00008 0.00000 0.02908 0.02898 -3.10836 D36 -0.00317 0.00001 0.00000 0.03321 0.03315 0.02997 D37 1.78588 -0.00019 0.00000 0.01356 0.01348 1.79936 D38 2.34662 0.00038 0.00000 0.02246 0.02254 2.36917 Item Value Threshold Converged? Maximum Force 0.005400 0.000450 NO RMS Force 0.001267 0.000300 NO Maximum Displacement 0.401009 0.001800 NO RMS Displacement 0.085813 0.001200 NO Predicted change in Energy=-6.558212D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226783 1.930413 -0.601886 2 6 0 0.740602 0.980866 -0.377421 3 6 0 0.593335 -0.383148 -0.854561 4 6 0 -0.531614 -0.783018 -1.557761 5 1 0 1.997509 2.328341 0.792789 6 1 0 -0.910301 1.907350 -1.443767 7 6 0 1.883045 1.292103 0.473497 8 6 0 1.556557 -1.371367 -0.390082 9 1 0 -0.645875 -1.824207 -1.842349 10 6 0 2.601141 -1.025652 0.403251 11 6 0 2.780361 0.342447 0.834031 12 1 0 1.402474 -2.404140 -0.702315 13 1 0 3.327545 -1.765400 0.740627 14 1 0 3.645896 0.576053 1.450361 15 8 0 -1.885598 1.002641 0.238558 16 16 0 -2.164073 -0.422782 0.083649 17 8 0 -1.961804 -1.464713 1.045856 18 1 0 -0.259533 2.855129 -0.037921 19 1 0 -0.994878 -0.119002 -2.280850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373992 0.000000 3 C 2.467590 1.452544 0.000000 4 C 2.892979 2.474474 1.385604 0.000000 5 H 2.655360 2.182864 3.469530 4.647806 0.000000 6 H 1.084662 2.172773 2.802582 2.719278 3.692529 7 C 2.452603 1.458118 2.496709 3.776602 1.090338 8 C 3.758578 2.489768 1.456061 2.463755 3.909151 9 H 3.976375 3.454963 2.141966 1.085412 5.583465 10 C 4.212573 2.845553 2.454829 3.703863 3.430070 11 C 3.691397 2.456790 2.856731 4.237514 2.135025 12 H 4.631729 3.464376 2.182267 2.664680 4.998577 13 H 5.300435 3.935008 3.454149 4.597909 4.304698 14 H 4.587336 3.456211 3.943457 5.324234 2.494012 15 O 2.078167 2.697560 3.043096 2.872040 4.140431 16 S 3.124193 3.258827 2.912921 2.342844 5.038881 17 O 4.153581 3.912745 3.363050 3.047781 5.488849 18 H 1.083619 2.151370 3.446843 3.952222 2.462078 19 H 2.758440 2.800829 2.150929 1.085536 4.938737 6 7 8 9 10 6 H 0.000000 7 C 3.443430 0.000000 8 C 4.236227 2.818943 0.000000 9 H 3.762088 4.633570 2.676724 0.000000 10 C 4.933984 2.427465 1.356486 4.027844 0.000000 11 C 4.610669 1.355363 2.435838 4.857622 1.445471 12 H 4.948497 3.908414 1.089886 2.414898 2.135254 13 H 6.018305 3.392088 2.137794 4.739545 1.090280 14 H 5.559429 2.138839 3.397795 5.917979 2.180231 15 O 2.144743 3.787038 4.228419 3.722654 4.926654 16 S 3.055234 4.412707 3.868762 2.824604 4.813821 17 O 4.321422 4.765553 3.801249 3.194156 4.628843 18 H 1.816091 2.700971 4.613618 5.030050 4.841338 19 H 2.194074 4.226120 3.413685 1.794940 4.577966 11 12 13 14 15 11 C 0.000000 12 H 3.435502 0.000000 13 H 2.179713 2.489170 0.000000 14 H 1.087926 4.306797 2.467280 0.000000 15 O 4.749908 4.827299 5.923764 5.678721 0.000000 16 S 5.059257 4.154970 5.691407 6.051555 1.460608 17 O 5.079255 3.906020 5.306674 5.981191 2.597185 18 H 4.039163 5.555502 5.901064 4.760415 2.480371 19 H 4.916081 3.668913 5.524789 5.995150 2.898082 16 17 18 19 16 S 0.000000 17 O 1.432611 0.000000 18 H 3.792987 4.767949 0.000000 19 H 2.655213 3.716565 3.796962 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 0.096375 1.990315 0.491129 2 6 0 -0.810198 0.968246 0.345002 3 6 0 -0.539429 -0.366993 0.848697 4 6 0 0.647198 -0.664828 1.499164 5 1 0 -2.221642 2.187534 -0.789043 6 1 0 0.823398 2.041005 1.294472 7 6 0 -2.015652 1.172049 -0.449639 8 6 0 -1.451768 -1.434508 0.463779 9 1 0 0.851507 -1.686303 1.804068 10 6 0 -2.559205 -1.187663 -0.279662 11 6 0 -2.859639 0.150768 -0.735432 12 1 0 -1.206943 -2.443940 0.793869 13 1 0 -3.246951 -1.986842 -0.557204 14 1 0 -3.771251 0.303835 -1.309120 15 8 0 1.771199 1.157814 -0.414787 16 16 0 2.160030 -0.238987 -0.238340 17 8 0 1.983101 -1.320972 -1.160499 18 1 0 0.032126 2.897731 -0.097683 19 1 0 1.098784 0.051722 2.178145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7026621 0.7719825 0.6568978 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 339.3868799761 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_EXO_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 -0.014460 0.008778 -0.007702 Ang= -2.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.317732127218E-02 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 0.9999 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 -0.002196476 -0.001989947 -0.000515947 2 6 0.001365407 0.002137267 0.000197501 3 6 -0.011043413 -0.002204561 0.002339539 4 6 0.007572133 0.001056116 -0.003980652 5 1 -0.000318624 -0.000125752 0.000405022 6 1 -0.000851092 -0.000703752 0.000629373 7 6 -0.000205213 -0.000625161 0.001095677 8 6 0.001545386 -0.000749986 0.001456041 9 1 -0.002724798 0.000961989 0.002381510 10 6 -0.000595822 -0.000862755 -0.000569190 11 6 0.000248493 0.000868798 -0.000154442 12 1 0.000196791 0.000181586 -0.000419609 13 1 0.000060513 0.000109241 -0.000036974 14 1 -0.000115235 -0.000099053 0.000086645 15 8 0.002108102 0.000651073 -0.002507444 16 16 0.010422407 -0.000750876 -0.002036629 17 8 -0.000638491 0.001792322 -0.003549337 18 1 -0.000006179 0.000441866 -0.000373863 19 1 -0.004823888 -0.000088417 0.005552780 ------------------------------------------------------------------- Cartesian Forces: Max 0.011043413 RMS 0.002786087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028448127 RMS 0.005810736 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.10610 0.00434 0.00541 0.00839 0.01063 Eigenvalues --- 0.01321 0.01498 0.01714 0.02042 0.02184 Eigenvalues --- 0.02293 0.02312 0.02781 0.03024 0.03175 Eigenvalues --- 0.03581 0.04912 0.06723 0.07269 0.08388 Eigenvalues --- 0.08741 0.10340 0.10542 0.10939 0.11082 Eigenvalues --- 0.11161 0.11232 0.14727 0.14783 0.15833 Eigenvalues --- 0.16568 0.18789 0.23674 0.25650 0.26260 Eigenvalues --- 0.26603 0.27059 0.27245 0.27595 0.28067 Eigenvalues --- 0.28103 0.38774 0.39910 0.41031 0.43788 Eigenvalues --- 0.49050 0.54694 0.64879 0.69507 0.70765 Eigenvalues --- 0.75175 Eigenvectors required to have negative eigenvalues: R3 D18 D1 D2 D20 1 0.61742 -0.29364 0.29027 0.26774 -0.19538 A2 D3 R12 D5 D4 1 0.18147 0.17882 0.16326 0.15866 0.15628 RFO step: Lambda0=4.731367494D-03 Lambda=-8.91504485D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06406967 RMS(Int)= 0.00210673 Iteration 2 RMS(Cart)= 0.00257381 RMS(Int)= 0.00091848 Iteration 3 RMS(Cart)= 0.00000329 RMS(Int)= 0.00091847 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59647 -0.00524 0.00000 -0.01049 -0.01049 2.58598 R2 2.04971 -0.00076 0.00000 -0.00023 -0.00026 2.04945 R3 3.92717 -0.01290 0.00000 0.06962 0.06952 3.99668 R4 2.04774 0.00018 0.00000 -0.00077 -0.00077 2.04697 R5 2.74491 -0.00166 0.00000 0.01365 0.01363 2.75854 R6 2.75544 -0.00055 0.00000 0.00277 0.00275 2.75820 R7 2.61841 -0.00258 0.00000 -0.01793 -0.01793 2.60048 R8 2.75156 0.00116 0.00000 0.00768 0.00768 2.75923 R9 2.05113 -0.00126 0.00000 -0.00363 -0.00363 2.04750 R10 2.05137 -0.00169 0.00000 -0.00296 -0.00296 2.04841 R11 2.06044 -0.00003 0.00000 0.00000 0.00000 2.06044 R12 4.05298 -0.00019 0.00000 0.03045 0.03056 4.08354 R13 2.56126 0.00032 0.00000 -0.00309 -0.00309 2.55818 R14 2.56339 0.00020 0.00000 -0.00411 -0.00409 2.55929 R15 2.05959 -0.00008 0.00000 -0.00031 -0.00031 2.05928 R16 2.73154 0.00190 0.00000 0.00545 0.00548 2.73702 R17 2.06033 -0.00005 0.00000 -0.00023 -0.00023 2.06010 R18 2.05588 -0.00006 0.00000 -0.00010 -0.00010 2.05578 R19 2.76015 -0.00229 0.00000 -0.01553 -0.01553 2.74462 R20 2.70724 -0.00378 0.00000 -0.01094 -0.01094 2.69630 A1 2.16010 0.00208 0.00000 0.00497 0.00447 2.16457 A2 1.75931 -0.02845 0.00000 -0.05320 -0.05293 1.70638 A3 2.12469 0.00347 0.00000 0.00946 0.00938 2.13407 A4 1.98565 -0.00440 0.00000 -0.00738 -0.00779 1.97785 A5 1.71769 0.01800 0.00000 0.03019 0.03034 1.74803 A6 2.12224 -0.01409 0.00000 -0.01028 -0.01020 2.11204 A7 2.09378 0.01109 0.00000 0.01011 0.01019 2.10397 A8 2.06187 0.00274 0.00000 -0.00005 -0.00021 2.06166 A9 2.11767 -0.00375 0.00000 0.00490 0.00481 2.12248 A10 2.05497 -0.00050 0.00000 -0.00287 -0.00320 2.05177 A11 2.09799 0.00393 0.00000 0.00305 0.00295 2.10094 A12 2.08905 0.00230 0.00000 0.03081 0.02612 2.11516 A13 2.10367 0.00384 0.00000 0.04139 0.03670 2.14037 A14 1.94679 -0.00104 0.00000 0.01612 0.01106 1.95785 A15 2.04430 0.00092 0.00000 -0.00280 -0.00275 2.04155 A16 2.12280 -0.00192 0.00000 0.00074 0.00061 2.12341 A17 2.11589 0.00098 0.00000 0.00217 0.00223 2.11812 A18 2.12118 -0.00098 0.00000 0.00133 0.00124 2.12241 A19 2.04679 0.00039 0.00000 -0.00359 -0.00355 2.04324 A20 2.11522 0.00059 0.00000 0.00227 0.00232 2.11754 A21 2.10714 0.00059 0.00000 0.00152 0.00146 2.10860 A22 2.11895 -0.00021 0.00000 0.00170 0.00173 2.12068 A23 2.05709 -0.00039 0.00000 -0.00322 -0.00319 2.05389 A24 2.09648 0.00019 0.00000 0.00170 0.00162 2.09810 A25 2.12582 -0.00003 0.00000 0.00136 0.00140 2.12722 A26 2.06089 -0.00016 0.00000 -0.00306 -0.00303 2.05786 A27 2.14716 -0.02028 0.00000 -0.03352 -0.03369 2.11347 A28 1.99893 -0.01345 0.00000 -0.01563 -0.01545 1.98348 A29 2.22891 0.00363 0.00000 0.04294 0.04294 2.27184 D1 -0.47408 -0.00053 0.00000 0.08776 0.08787 -0.38621 D2 2.78000 0.00199 0.00000 0.09006 0.09019 2.87019 D3 0.98080 -0.01182 0.00000 0.03511 0.03504 1.01583 D4 -2.04831 -0.00930 0.00000 0.03742 0.03735 -2.01096 D5 2.84917 -0.00824 0.00000 0.03866 0.03861 2.88777 D6 -0.17994 -0.00572 0.00000 0.04096 0.04092 -0.13902 D7 -0.70922 0.00239 0.00000 0.01239 0.01200 -0.69721 D8 -2.88597 0.00155 0.00000 0.00882 0.00912 -2.87685 D9 0.00038 -0.00306 0.00000 -0.00928 -0.00930 -0.00892 D10 -2.97189 -0.00131 0.00000 -0.04356 -0.04354 -3.01542 D11 3.03147 -0.00499 0.00000 -0.01090 -0.01089 3.02058 D12 0.05921 -0.00323 0.00000 -0.04517 -0.04513 0.01408 D13 -0.14613 -0.00128 0.00000 0.03039 0.03038 -0.11575 D14 3.01638 -0.00030 0.00000 0.02452 0.02455 3.04093 D15 3.10410 0.00225 0.00000 0.03330 0.03330 3.13739 D16 -0.01658 0.00324 0.00000 0.02743 0.02746 0.01089 D17 -3.06817 0.00418 0.00000 0.00858 0.00935 -3.05881 D18 0.67037 -0.00510 0.00000 -0.16316 -0.16400 0.50637 D19 -0.10002 0.00193 0.00000 0.04312 0.04397 -0.05606 D20 -2.64468 -0.00735 0.00000 -0.12861 -0.12939 -2.77406 D21 -0.06094 0.00132 0.00000 0.03416 0.03413 -0.02681 D22 3.07613 0.00045 0.00000 0.03734 0.03729 3.11342 D23 -3.03520 0.00383 0.00000 0.00009 0.00013 -3.03506 D24 0.10188 0.00296 0.00000 0.00328 0.00329 0.10517 D25 -0.02774 -0.00109 0.00000 0.00369 0.00368 -0.02407 D26 3.11724 -0.00096 0.00000 0.00511 0.00508 3.12231 D27 3.13562 -0.00006 0.00000 -0.00236 -0.00235 3.13327 D28 -0.00258 0.00007 0.00000 -0.00094 -0.00095 -0.00354 D29 0.01778 0.00095 0.00000 -0.00310 -0.00314 0.01464 D30 -3.12936 -0.00031 0.00000 -0.00336 -0.00340 -3.13276 D31 -3.11912 0.00185 0.00000 -0.00639 -0.00641 -3.12553 D32 0.01692 0.00059 0.00000 -0.00665 -0.00667 0.01025 D33 0.02787 -0.00108 0.00000 -0.01642 -0.01646 0.01141 D34 -3.11698 -0.00120 0.00000 -0.01778 -0.01780 -3.13478 D35 -3.10836 0.00013 0.00000 -0.01618 -0.01623 -3.12459 D36 0.02997 0.00001 0.00000 -0.01754 -0.01757 0.01241 D37 1.79936 0.00089 0.00000 -0.00661 -0.00665 1.79270 D38 2.36917 -0.00173 0.00000 -0.01604 -0.01600 2.35317 Item Value Threshold Converged? Maximum Force 0.028448 0.000450 NO RMS Force 0.005811 0.000300 NO Maximum Displacement 0.321102 0.001800 NO RMS Displacement 0.064101 0.001200 NO Predicted change in Energy=-2.225127D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203836 1.948893 -0.659543 2 6 0 0.739101 0.994228 -0.391004 3 6 0 0.575229 -0.377949 -0.861279 4 6 0 -0.531996 -0.766665 -1.580059 5 1 0 1.969218 2.320521 0.829889 6 1 0 -0.914254 1.887133 -1.476663 7 6 0 1.862320 1.288984 0.493223 8 6 0 1.540727 -1.370587 -0.398196 9 1 0 -0.683831 -1.802182 -1.860428 10 6 0 2.571959 -1.033407 0.412392 11 6 0 2.743588 0.331366 0.865944 12 1 0 1.395158 -2.397525 -0.732416 13 1 0 3.296568 -1.774351 0.750607 14 1 0 3.592003 0.550804 1.510544 15 8 0 -1.853172 0.984831 0.247819 16 16 0 -2.045570 -0.449303 0.122616 17 8 0 -1.791884 -1.496984 1.057404 18 1 0 -0.228863 2.899278 -0.140419 19 1 0 -1.084460 -0.085171 -2.216724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368440 0.000000 3 C 2.462079 1.459755 0.000000 4 C 2.886051 2.475941 1.376115 0.000000 5 H 2.660579 2.182389 3.476348 4.647004 0.000000 6 H 1.084524 2.170143 2.779903 2.683181 3.717852 7 C 2.456289 1.459575 2.503986 3.775837 1.090340 8 C 3.759088 2.496999 1.460123 2.461239 3.913576 9 H 3.967755 3.464657 2.147550 1.083492 5.592241 10 C 4.212861 2.848880 2.457395 3.698046 3.433138 11 C 3.691993 2.457086 2.861504 4.232972 2.134874 12 H 4.631785 3.471449 2.183477 2.663104 5.003029 13 H 5.301310 3.938139 3.457426 4.594054 4.305359 14 H 4.590460 3.457103 3.948297 5.319297 2.495720 15 O 2.114953 2.669843 2.997399 2.855588 4.090665 16 S 3.123316 3.178362 2.800309 2.300158 4.928559 17 O 4.164597 3.835350 3.246045 3.012788 5.363861 18 H 1.083212 2.151502 3.450569 3.950139 2.471441 19 H 2.708823 2.797093 2.162757 1.083971 4.939044 6 7 8 9 10 6 H 0.000000 7 C 3.456531 0.000000 8 C 4.219332 2.823361 0.000000 9 H 3.716371 4.645198 2.696860 0.000000 10 C 4.924608 2.429736 1.354320 4.044365 0.000000 11 C 4.613896 1.353730 2.437533 4.871584 1.448368 12 H 4.923980 3.912898 1.089722 2.439065 2.134540 13 H 6.008179 3.392245 2.136762 4.760446 1.090158 14 H 5.569159 2.138142 3.397465 5.931505 2.180861 15 O 2.160915 3.735989 4.181372 3.685038 4.866431 16 S 3.049017 4.293088 3.739189 2.759905 4.663338 17 O 4.317868 4.629593 3.638824 3.136027 4.435546 18 H 1.811007 2.714332 4.629216 5.026843 4.859652 19 H 2.113443 4.232686 3.442520 1.798771 4.602260 11 12 13 14 15 11 C 0.000000 12 H 3.438002 0.000000 13 H 2.180168 2.490594 0.000000 14 H 1.087874 4.306929 2.463967 0.000000 15 O 4.683940 4.790912 5.863932 5.606495 0.000000 16 S 4.908974 4.045400 5.539726 5.891417 1.452389 17 O 4.893877 3.764527 5.105233 5.777977 2.611244 18 H 4.054924 5.571716 5.921604 4.779124 2.540514 19 H 4.932575 3.701169 5.554438 6.013842 2.794600 16 17 18 19 16 S 0.000000 17 O 1.426822 0.000000 18 H 3.818718 4.817150 0.000000 19 H 2.555158 3.635048 3.734973 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 0.106210 2.033288 0.493219 2 6 0 -0.777416 0.999637 0.340258 3 6 0 -0.482162 -0.327180 0.872485 4 6 0 0.693727 -0.592826 1.536121 5 1 0 -2.177184 2.160406 -0.866427 6 1 0 0.868804 2.070716 1.263442 7 6 0 -1.972492 1.160810 -0.482042 8 6 0 -1.397520 -1.411743 0.529264 9 1 0 0.939931 -1.596505 1.861645 10 6 0 -2.499637 -1.197419 -0.228091 11 6 0 -2.801015 0.122460 -0.742739 12 1 0 -1.154839 -2.404146 0.908390 13 1 0 -3.186337 -2.006819 -0.476603 14 1 0 -3.702014 0.242388 -1.340475 15 8 0 1.763397 1.137343 -0.468051 16 16 0 2.070179 -0.269518 -0.278150 17 8 0 1.837967 -1.386012 -1.135670 18 1 0 0.027525 2.950705 -0.077310 19 1 0 1.232160 0.162741 2.096657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6674303 0.8100873 0.6846526 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0257721564 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_EXO_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 0.015573 -0.007671 0.002842 Ang= 2.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.532386812739E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001272104 -0.000251768 0.000396025 2 6 0.000735860 -0.000143733 -0.000885866 3 6 -0.000151093 -0.000012781 0.000927968 4 6 0.000508419 -0.000633151 -0.000819998 5 1 -0.000140323 -0.000050704 0.000190994 6 1 -0.000183419 -0.000147217 0.000192017 7 6 -0.000301885 -0.000133137 0.000230367 8 6 -0.000099707 0.000069014 0.000015409 9 1 0.000192393 -0.000067020 -0.000085621 10 6 -0.000033987 0.000059671 0.000107682 11 6 0.000120295 -0.000018727 -0.000170053 12 1 0.000096152 0.000035273 -0.000149614 13 1 0.000032789 0.000011378 -0.000042832 14 1 -0.000059848 -0.000023602 0.000076979 15 8 0.001042227 0.000977882 -0.000451961 16 16 -0.000557095 0.000014069 -0.000052797 17 8 0.000207197 -0.000155208 -0.000003440 18 1 0.000329095 0.000136871 -0.000179080 19 1 -0.000464968 0.000332889 0.000703820 ------------------------------------------------------------------- Cartesian Forces: Max 0.001272104 RMS 0.000408088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001173715 RMS 0.000315038 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09304 0.00395 0.00539 0.00838 0.01060 Eigenvalues --- 0.01403 0.01499 0.01688 0.01989 0.02095 Eigenvalues --- 0.02273 0.02316 0.02780 0.03027 0.03186 Eigenvalues --- 0.03536 0.04924 0.06734 0.07282 0.08383 Eigenvalues --- 0.08765 0.10344 0.10539 0.10939 0.11093 Eigenvalues --- 0.11161 0.11240 0.14740 0.14822 0.15904 Eigenvalues --- 0.16588 0.19444 0.24703 0.26190 0.26264 Eigenvalues --- 0.26751 0.27203 0.27476 0.27685 0.28068 Eigenvalues --- 0.28674 0.38971 0.39923 0.41556 0.43809 Eigenvalues --- 0.49226 0.55031 0.64889 0.69593 0.70826 Eigenvalues --- 0.75528 Eigenvectors required to have negative eigenvalues: R3 D18 D2 D1 D20 1 -0.63127 0.29460 -0.28516 -0.27878 0.19152 D6 R12 D5 D4 A2 1 -0.18075 -0.17614 -0.17437 -0.16064 -0.15729 RFO step: Lambda0=2.028697080D-06 Lambda=-3.56602251D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05267826 RMS(Int)= 0.00083975 Iteration 2 RMS(Cart)= 0.00121425 RMS(Int)= 0.00012648 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00012648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58598 0.00072 0.00000 0.00533 0.00533 2.59131 R2 2.04945 0.00017 0.00000 0.00042 0.00049 2.04995 R3 3.99668 -0.00073 0.00000 -0.10208 -0.10205 3.89463 R4 2.04697 0.00003 0.00000 0.00094 0.00094 2.04792 R5 2.75854 0.00017 0.00000 -0.00289 -0.00299 2.75554 R6 2.75820 -0.00002 0.00000 -0.00205 -0.00210 2.75610 R7 2.60048 0.00002 0.00000 -0.00222 -0.00222 2.59826 R8 2.75923 -0.00008 0.00000 0.00001 -0.00005 2.75919 R9 2.04750 0.00006 0.00000 -0.00173 -0.00173 2.04578 R10 2.04841 0.00003 0.00000 -0.00160 -0.00160 2.04680 R11 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R12 4.08354 -0.00050 0.00000 -0.01136 -0.01142 4.07211 R13 2.55818 -0.00003 0.00000 0.00073 0.00078 2.55896 R14 2.55929 -0.00007 0.00000 0.00008 0.00013 2.55942 R15 2.05928 0.00000 0.00000 -0.00054 -0.00054 2.05874 R16 2.73702 -0.00019 0.00000 -0.00082 -0.00071 2.73631 R17 2.06010 0.00000 0.00000 -0.00018 -0.00018 2.05992 R18 2.05578 -0.00001 0.00000 -0.00035 -0.00035 2.05543 R19 2.74462 0.00019 0.00000 0.00338 0.00338 2.74800 R20 2.69630 0.00015 0.00000 -0.00175 -0.00175 2.69455 A1 2.16457 0.00017 0.00000 -0.00303 -0.00339 2.16118 A2 1.70638 0.00087 0.00000 0.01013 0.01012 1.71650 A3 2.13407 -0.00042 0.00000 -0.00445 -0.00464 2.12943 A4 1.97785 0.00018 0.00000 0.00278 0.00248 1.98034 A5 1.74803 -0.00040 0.00000 -0.01120 -0.01117 1.73686 A6 2.11204 0.00117 0.00000 -0.00080 -0.00066 2.11138 A7 2.10397 -0.00087 0.00000 -0.00162 -0.00148 2.10249 A8 2.06166 -0.00030 0.00000 0.00014 -0.00038 2.06128 A9 2.12248 0.00037 0.00000 -0.00243 -0.00222 2.12026 A10 2.05177 0.00009 0.00000 0.00145 0.00098 2.05274 A11 2.10094 -0.00043 0.00000 0.00230 0.00251 2.10346 A12 2.11516 -0.00006 0.00000 0.00037 0.00024 2.11541 A13 2.14037 -0.00002 0.00000 0.00376 0.00363 2.14400 A14 1.95785 0.00025 0.00000 0.00657 0.00643 1.96427 A15 2.04155 -0.00011 0.00000 0.00081 0.00094 2.04249 A16 2.12341 0.00021 0.00000 0.00011 -0.00016 2.12325 A17 2.11812 -0.00011 0.00000 -0.00084 -0.00072 2.11741 A18 2.12241 0.00008 0.00000 -0.00070 -0.00099 2.12142 A19 2.04324 -0.00005 0.00000 -0.00017 -0.00002 2.04321 A20 2.11754 -0.00003 0.00000 0.00087 0.00101 2.11855 A21 2.10860 -0.00007 0.00000 -0.00006 -0.00019 2.10840 A22 2.12068 0.00003 0.00000 0.00001 0.00008 2.12076 A23 2.05389 0.00003 0.00000 0.00006 0.00012 2.05401 A24 2.09810 -0.00001 0.00000 -0.00009 -0.00022 2.09788 A25 2.12722 0.00001 0.00000 -0.00017 -0.00012 2.12710 A26 2.05786 0.00000 0.00000 0.00025 0.00031 2.05817 A27 2.11347 0.00033 0.00000 0.01524 0.01511 2.12858 A28 1.98348 0.00002 0.00000 0.00783 0.00803 1.99151 A29 2.27184 0.00011 0.00000 0.00271 0.00271 2.27455 D1 -0.38621 -0.00014 0.00000 -0.01872 -0.01875 -0.40495 D2 2.87019 -0.00015 0.00000 0.00493 0.00493 2.87512 D3 1.01583 0.00049 0.00000 0.03562 0.03564 1.05147 D4 -2.01096 0.00049 0.00000 0.05927 0.05932 -1.95164 D5 2.88777 0.00047 0.00000 0.02745 0.02742 2.91519 D6 -0.13902 0.00047 0.00000 0.05111 0.05110 -0.08792 D7 -0.69721 -0.00050 0.00000 -0.00176 -0.00191 -0.69913 D8 -2.87685 -0.00022 0.00000 0.00303 0.00313 -2.87372 D9 -0.00892 -0.00011 0.00000 -0.03171 -0.03172 -0.04064 D10 -3.01542 -0.00028 0.00000 -0.04301 -0.04302 -3.05845 D11 3.02058 -0.00014 0.00000 -0.05492 -0.05493 2.96565 D12 0.01408 -0.00032 0.00000 -0.06622 -0.06623 -0.05215 D13 -0.11575 0.00029 0.00000 0.02752 0.02753 -0.08822 D14 3.04093 0.00028 0.00000 0.02201 0.02200 3.06292 D15 3.13739 0.00019 0.00000 0.05056 0.05056 -3.09524 D16 0.01089 0.00018 0.00000 0.04505 0.04502 0.05591 D17 -3.05881 -0.00029 0.00000 -0.00262 -0.00258 -3.06139 D18 0.50637 -0.00084 0.00000 -0.03512 -0.03512 0.47125 D19 -0.05606 -0.00007 0.00000 0.00891 0.00891 -0.04715 D20 -2.77406 -0.00062 0.00000 -0.02359 -0.02363 -2.79769 D21 -0.02681 0.00026 0.00000 0.04538 0.04538 0.01857 D22 3.11342 0.00025 0.00000 0.04966 0.04968 -3.12009 D23 -3.03506 0.00002 0.00000 0.03461 0.03458 -3.00048 D24 0.10517 0.00001 0.00000 0.03889 0.03887 0.14404 D25 -0.02407 0.00003 0.00000 0.00077 0.00078 -0.02329 D26 3.12231 0.00001 0.00000 0.00519 0.00521 3.12752 D27 3.13327 0.00002 0.00000 -0.00500 -0.00501 3.12827 D28 -0.00354 0.00000 0.00000 -0.00058 -0.00057 -0.00411 D29 0.01464 -0.00005 0.00000 0.00017 0.00017 0.01482 D30 -3.13276 -0.00005 0.00000 0.00128 0.00129 -3.13147 D31 -3.12553 -0.00004 0.00000 -0.00430 -0.00430 -3.12983 D32 0.01025 -0.00004 0.00000 -0.00319 -0.00319 0.00706 D33 0.01141 -0.00011 0.00000 -0.02448 -0.02446 -0.01305 D34 -3.13478 -0.00009 0.00000 -0.02874 -0.02872 3.11968 D35 -3.12459 -0.00010 0.00000 -0.02555 -0.02554 3.13306 D36 0.01241 -0.00008 0.00000 -0.02980 -0.02980 -0.01739 D37 1.79270 -0.00027 0.00000 -0.02237 -0.02223 1.77047 D38 2.35317 -0.00016 0.00000 -0.01334 -0.01348 2.33969 Item Value Threshold Converged? Maximum Force 0.001174 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.152245 0.001800 NO RMS Displacement 0.052648 0.001200 NO Predicted change in Energy=-1.860007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207073 1.933298 -0.682858 2 6 0 0.736228 0.979095 -0.399944 3 6 0 0.581343 -0.392137 -0.871105 4 6 0 -0.532871 -0.788942 -1.572202 5 1 0 1.901266 2.290436 0.897830 6 1 0 -0.893644 1.873993 -1.520630 7 6 0 1.828454 1.269545 0.521904 8 6 0 1.573596 -1.372309 -0.439151 9 1 0 -0.677914 -1.823521 -1.856077 10 6 0 2.591762 -1.033104 0.387074 11 6 0 2.721010 0.319294 0.888068 12 1 0 1.461103 -2.389400 -0.812980 13 1 0 3.337531 -1.763215 0.701725 14 1 0 3.544420 0.535143 1.565169 15 8 0 -1.820946 1.040599 0.236933 16 16 0 -2.053132 -0.393010 0.162808 17 8 0 -1.797702 -1.419720 1.118736 18 1 0 -0.222286 2.892934 -0.179572 19 1 0 -1.123139 -0.107067 -2.172021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371263 0.000000 3 C 2.462658 1.458170 0.000000 4 C 2.882303 2.471995 1.374941 0.000000 5 H 2.659176 2.182004 3.473834 4.637742 0.000000 6 H 1.084785 2.171006 2.780793 2.687758 3.719394 7 C 2.456703 1.458465 2.501389 3.768090 1.090339 8 C 3.762607 2.496362 1.460099 2.461976 3.912874 9 H 3.963814 3.460460 2.145870 1.082578 5.582187 10 C 4.216370 2.848043 2.456754 3.696174 3.432722 11 C 3.694115 2.456352 2.859895 4.227156 2.134825 12 H 4.635241 3.470274 2.183213 2.667173 5.002147 13 H 5.305233 3.937094 3.456909 4.593469 4.305044 14 H 4.591532 3.456111 3.946531 5.312306 2.495266 15 O 2.060949 2.636008 3.008566 2.877383 3.981675 16 S 3.087846 3.159097 2.830094 2.340559 4.835122 17 O 4.125357 3.805458 3.267300 3.039544 5.243703 18 H 1.083711 2.151765 3.451916 3.948683 2.456271 19 H 2.686982 2.788773 2.163077 1.083122 4.931433 6 7 8 9 10 6 H 0.000000 7 C 3.456461 0.000000 8 C 4.218453 2.822760 0.000000 9 H 3.718962 4.637212 2.698253 0.000000 10 C 4.923272 2.429612 1.354388 4.043175 0.000000 11 C 4.613528 1.354145 2.437126 4.865662 1.447992 12 H 4.921597 3.912127 1.089439 2.446153 2.134960 13 H 6.005912 3.392239 2.136790 4.761280 1.090063 14 H 5.568760 2.138291 3.397031 5.924215 2.180566 15 O 2.154869 3.667662 4.219257 3.726982 4.877990 16 S 3.052488 4.237895 3.804542 2.830810 4.694151 17 O 4.316494 4.553830 3.714150 3.204137 4.466788 18 H 1.813119 2.707950 4.635177 5.026253 4.863510 19 H 2.097994 4.226605 3.446165 1.801183 4.605106 11 12 13 14 15 11 C 0.000000 12 H 3.437724 0.000000 13 H 2.179831 2.491469 0.000000 14 H 1.087686 4.306826 2.463897 0.000000 15 O 4.644741 4.862001 5.889592 5.550392 0.000000 16 S 4.881169 4.157834 5.588125 5.844713 1.454180 17 O 4.847281 3.910450 5.163575 5.706055 2.613673 18 H 4.052958 5.580148 5.926947 4.774031 2.482002 19 H 4.931876 3.705987 5.558670 6.013745 2.758103 16 17 18 19 16 S 0.000000 17 O 1.425894 0.000000 18 H 3.777122 4.771428 0.000000 19 H 2.529442 3.606546 3.712331 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 0.168310 1.991433 0.563267 2 6 0 -0.745279 0.987711 0.367663 3 6 0 -0.505048 -0.356067 0.880311 4 6 0 0.661070 -0.677347 1.534077 5 1 0 -2.034145 2.196293 -0.912688 6 1 0 0.900014 1.994368 1.364116 7 6 0 -1.896367 1.195034 -0.503620 8 6 0 -1.474170 -1.393669 0.539615 9 1 0 0.866667 -1.692844 1.847877 10 6 0 -2.548502 -1.130764 -0.242088 11 6 0 -2.763891 0.194121 -0.785197 12 1 0 -1.297085 -2.389537 0.944293 13 1 0 -3.276651 -1.903655 -0.488415 14 1 0 -3.630598 0.348012 -1.424102 15 8 0 1.769539 1.132290 -0.409075 16 16 0 2.068742 -0.286155 -0.294487 17 8 0 1.809159 -1.359686 -1.196332 18 1 0 0.114359 2.930243 0.024607 19 1 0 1.251251 0.052056 2.075196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6606626 0.8076458 0.6904442 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1382367765 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_EXO_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 -0.014002 0.002522 0.010893 Ang= -2.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.535687993380E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000406870 0.000240103 -0.000046569 2 6 0.000038237 -0.000644875 0.000926651 3 6 0.000058134 0.000265345 0.000247139 4 6 -0.001494885 0.000437125 0.000733988 5 1 0.000073388 0.000041015 -0.000090285 6 1 -0.000010494 -0.000021712 -0.000123830 7 6 -0.000031958 0.000140114 -0.000338437 8 6 -0.000160637 0.000035148 -0.000126353 9 1 -0.000401411 0.000200034 0.000408039 10 6 0.000167838 0.000175566 0.000053976 11 6 0.000039536 -0.000259658 0.000070825 12 1 -0.000067396 -0.000013895 0.000101252 13 1 -0.000029432 -0.000019335 0.000055552 14 1 0.000047999 0.000020227 -0.000055362 15 8 0.000545451 0.000964602 -0.000421593 16 16 0.001885236 -0.001359854 -0.000923860 17 8 -0.000190537 0.000069503 -0.000051913 18 1 -0.000392212 -0.000161920 0.000267911 19 1 0.000330014 -0.000107534 -0.000687130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001885236 RMS 0.000493635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006357289 RMS 0.001238550 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10116 -0.00332 0.00540 0.00842 0.01073 Eigenvalues --- 0.01471 0.01647 0.01699 0.02001 0.02108 Eigenvalues --- 0.02270 0.02314 0.02770 0.03021 0.03168 Eigenvalues --- 0.03546 0.04928 0.06787 0.07267 0.08390 Eigenvalues --- 0.08778 0.10345 0.10573 0.10940 0.11141 Eigenvalues --- 0.11162 0.11281 0.14743 0.14835 0.15947 Eigenvalues --- 0.16598 0.19671 0.24900 0.26263 0.26326 Eigenvalues --- 0.26817 0.27216 0.27544 0.27794 0.28068 Eigenvalues --- 0.29716 0.39023 0.39924 0.41954 0.43810 Eigenvalues --- 0.49267 0.55153 0.64893 0.69606 0.70858 Eigenvalues --- 0.75705 Eigenvectors required to have negative eigenvalues: R3 D18 D1 D2 D20 1 -0.68730 0.27592 -0.25922 -0.25207 0.18673 R12 A2 D5 D6 R19 1 -0.17100 -0.17051 -0.16625 -0.15910 0.13038 RFO step: Lambda0=2.952118948D-04 Lambda=-3.36226618D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13080005 RMS(Int)= 0.00845053 Iteration 2 RMS(Cart)= 0.01048782 RMS(Int)= 0.00136906 Iteration 3 RMS(Cart)= 0.00012878 RMS(Int)= 0.00136369 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00136369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59131 -0.00090 0.00000 0.00032 0.00032 2.59163 R2 2.04995 -0.00022 0.00000 0.00274 0.00288 2.05283 R3 3.89463 -0.00252 0.00000 0.18507 0.18520 4.07983 R4 2.04792 -0.00001 0.00000 -0.00403 -0.00403 2.04389 R5 2.75554 -0.00119 0.00000 -0.00686 -0.00754 2.74800 R6 2.75610 -0.00034 0.00000 0.00149 0.00136 2.75746 R7 2.59826 0.00088 0.00000 0.02014 0.02014 2.61840 R8 2.75919 -0.00017 0.00000 -0.01115 -0.01168 2.74751 R9 2.04578 -0.00024 0.00000 0.00039 0.00039 2.04617 R10 2.04680 0.00013 0.00000 0.01189 0.01189 2.05870 R11 2.06044 0.00001 0.00000 0.00057 0.00057 2.06101 R12 4.07211 0.00044 0.00000 0.11795 0.11776 4.18987 R13 2.55896 0.00026 0.00000 0.00175 0.00229 2.56126 R14 2.55942 0.00038 0.00000 0.00415 0.00431 2.56373 R15 2.05874 -0.00001 0.00000 -0.00017 -0.00017 2.05857 R16 2.73631 0.00020 0.00000 -0.00405 -0.00337 2.73294 R17 2.05992 0.00001 0.00000 0.00073 0.00073 2.06066 R18 2.05543 0.00001 0.00000 0.00096 0.00096 2.05639 R19 2.74800 0.00105 0.00000 0.02283 0.02283 2.77084 R20 2.69455 -0.00012 0.00000 0.01869 0.01869 2.71324 A1 2.16118 0.00010 0.00000 -0.01098 -0.01106 2.15012 A2 1.71650 -0.00636 0.00000 -0.03766 -0.03775 1.67876 A3 2.12943 0.00109 0.00000 0.00745 0.00766 2.13709 A4 1.98034 -0.00088 0.00000 0.00552 0.00530 1.98563 A5 1.73686 0.00359 0.00000 0.05014 0.05020 1.78706 A6 2.11138 -0.00368 0.00000 0.00162 0.00108 2.11245 A7 2.10249 0.00273 0.00000 -0.00745 -0.00798 2.09451 A8 2.06128 0.00086 0.00000 -0.00849 -0.01381 2.04747 A9 2.12026 -0.00142 0.00000 -0.01670 -0.01477 2.10549 A10 2.05274 -0.00002 0.00000 0.00703 0.00320 2.05594 A11 2.10346 0.00138 0.00000 0.00958 0.01148 2.11494 A12 2.11541 0.00026 0.00000 -0.02032 -0.02504 2.09037 A13 2.14400 -0.00009 0.00000 -0.04317 -0.04788 2.09611 A14 1.96427 -0.00020 0.00000 0.00639 0.00092 1.96520 A15 2.04249 0.00030 0.00000 0.00125 0.00196 2.04445 A16 2.12325 -0.00059 0.00000 -0.00104 -0.00337 2.11988 A17 2.11741 0.00030 0.00000 0.00017 0.00086 2.11826 A18 2.12142 -0.00030 0.00000 -0.00417 -0.00725 2.11417 A19 2.04321 0.00015 0.00000 0.00355 0.00479 2.04800 A20 2.11855 0.00015 0.00000 0.00053 0.00178 2.12033 A21 2.10840 0.00009 0.00000 -0.00153 -0.00327 2.10514 A22 2.12076 -0.00004 0.00000 -0.00132 -0.00054 2.12021 A23 2.05401 -0.00005 0.00000 0.00293 0.00372 2.05773 A24 2.09788 -0.00005 0.00000 -0.00001 -0.00133 2.09656 A25 2.12710 0.00002 0.00000 -0.00183 -0.00135 2.12575 A26 2.05817 0.00002 0.00000 0.00161 0.00209 2.06026 A27 2.12858 -0.00360 0.00000 -0.03930 -0.03905 2.08952 A28 1.99151 -0.00218 0.00000 0.00188 0.00170 1.99322 A29 2.27455 0.00015 0.00000 -0.07785 -0.07785 2.19670 D1 -0.40495 -0.00003 0.00000 0.04407 0.04377 -0.36119 D2 2.87512 0.00060 0.00000 0.16739 0.16744 3.04256 D3 1.05147 -0.00251 0.00000 -0.00878 -0.00883 1.04264 D4 -1.95164 -0.00189 0.00000 0.11455 0.11484 -1.83680 D5 2.91519 -0.00217 0.00000 0.02908 0.02891 2.94410 D6 -0.08792 -0.00154 0.00000 0.15240 0.15258 0.06466 D7 -0.69913 0.00097 0.00000 0.06943 0.06916 -0.62997 D8 -2.87372 0.00071 0.00000 0.05830 0.05872 -2.81500 D9 -0.04064 -0.00010 0.00000 -0.07934 -0.07942 -0.12006 D10 -3.05845 0.00034 0.00000 -0.07926 -0.07945 -3.13790 D11 2.96565 -0.00056 0.00000 -0.19977 -0.19946 2.76619 D12 -0.05215 -0.00012 0.00000 -0.19969 -0.19950 -0.25165 D13 -0.08822 -0.00072 0.00000 0.04727 0.04753 -0.04070 D14 3.06292 -0.00065 0.00000 0.00130 0.00142 3.06435 D15 -3.09524 0.00025 0.00000 0.16633 0.16555 -2.92969 D16 0.05591 0.00032 0.00000 0.12036 0.11944 0.17535 D17 -3.06139 0.00076 0.00000 0.04359 0.04493 -3.01647 D18 0.47125 0.00090 0.00000 0.22248 0.22144 0.69268 D19 -0.04715 0.00020 0.00000 0.04325 0.04430 -0.00285 D20 -2.79769 0.00034 0.00000 0.22215 0.22080 -2.57689 D21 0.01857 -0.00017 0.00000 0.13854 0.13865 0.15722 D22 -3.12009 -0.00023 0.00000 0.17455 0.17482 -2.94527 D23 -3.00048 0.00047 0.00000 0.14058 0.14057 -2.85991 D24 0.14404 0.00041 0.00000 0.17659 0.17674 0.32078 D25 -0.02329 -0.00026 0.00000 0.03028 0.02999 0.00670 D26 3.12752 -0.00013 0.00000 0.05947 0.05948 -3.09619 D27 3.12827 -0.00018 0.00000 -0.01766 -0.01807 3.11020 D28 -0.00411 -0.00005 0.00000 0.01153 0.01142 0.00731 D29 0.01482 0.00022 0.00000 0.01150 0.01188 0.02670 D30 -3.13147 0.00003 0.00000 0.03212 0.03235 -3.09912 D31 -3.12983 0.00029 0.00000 -0.02605 -0.02580 3.12755 D32 0.00706 0.00010 0.00000 -0.00543 -0.00532 0.00174 D33 -0.01305 0.00000 0.00000 -0.09977 -0.09952 -0.11258 D34 3.11968 -0.00012 0.00000 -0.12783 -0.12794 2.99174 D35 3.13306 0.00019 0.00000 -0.11961 -0.11927 3.01379 D36 -0.01739 0.00007 0.00000 -0.14767 -0.14768 -0.16507 D37 1.77047 0.00039 0.00000 -0.09859 -0.09818 1.67229 D38 2.33969 -0.00006 0.00000 -0.11348 -0.11389 2.22580 Item Value Threshold Converged? Maximum Force 0.006357 0.000450 NO RMS Force 0.001239 0.000300 NO Maximum Displacement 0.540365 0.001800 NO RMS Displacement 0.132078 0.001200 NO Predicted change in Energy=-1.276337D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158456 1.961828 -0.776974 2 6 0 0.759988 0.992186 -0.465404 3 6 0 0.569159 -0.385422 -0.890163 4 6 0 -0.612325 -0.779945 -1.497059 5 1 0 1.769921 2.230905 1.023282 6 1 0 -0.871524 1.866025 -1.590870 7 6 0 1.766193 1.243008 0.561177 8 6 0 1.584610 -1.356808 -0.517130 9 1 0 -0.787272 -1.828631 -1.702180 10 6 0 2.576872 -1.036134 0.350701 11 6 0 2.631096 0.276651 0.955001 12 1 0 1.537341 -2.336845 -0.990387 13 1 0 3.363505 -1.747460 0.604295 14 1 0 3.356005 0.444841 1.748968 15 8 0 -1.828245 1.031831 0.227016 16 16 0 -1.957859 -0.428683 0.221757 17 8 0 -1.511753 -1.316442 1.258263 18 1 0 -0.137507 2.946220 -0.329374 19 1 0 -1.101743 -0.125213 -2.217213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371431 0.000000 3 C 2.460045 1.454180 0.000000 4 C 2.870861 2.467388 1.385596 0.000000 5 H 2.651785 2.184165 3.456627 4.592651 0.000000 6 H 1.086311 2.166127 2.763255 2.660291 3.734189 7 C 2.451862 1.459187 2.488184 3.739789 1.090641 8 C 3.757545 2.490070 1.453920 2.473774 3.908823 9 H 3.952088 3.446830 2.140591 1.082785 5.517900 10 C 4.212060 2.842741 2.448281 3.694703 3.431776 11 C 3.690686 2.455725 2.845093 4.201045 2.136678 12 H 4.625998 3.458660 2.180704 2.702168 4.997329 13 H 5.298201 3.927876 3.449191 4.599891 4.306095 14 H 4.586182 3.455768 3.926940 5.271095 2.496459 15 O 2.158955 2.679547 3.000707 2.780905 3.875386 16 S 3.154340 3.142889 2.761170 2.210923 4.648892 17 O 4.089091 3.669006 3.132528 2.947644 4.838210 18 H 1.081579 2.154589 3.451623 3.933605 2.445329 19 H 2.705517 2.789885 2.149578 1.089416 4.929357 6 7 8 9 10 6 H 0.000000 7 C 3.460782 0.000000 8 C 4.191917 2.820418 0.000000 9 H 3.697293 4.591071 2.693100 0.000000 10 C 4.907511 2.428166 1.356667 4.019930 0.000000 11 C 4.612583 1.355360 2.435260 4.814361 1.446211 12 H 4.881324 3.908333 1.089348 2.483698 2.137987 13 H 5.984271 3.390599 2.138847 4.749249 1.090452 14 H 5.571920 2.139023 3.393962 5.851996 2.180708 15 O 2.217184 3.616109 4.231658 3.603841 4.867940 16 S 3.119524 4.096135 3.735835 2.651729 4.577053 17 O 4.319208 4.216829 3.569470 3.090540 4.197511 18 H 1.815757 2.705197 4.638641 5.010589 4.867186 19 H 2.100080 4.220964 3.409341 1.807148 4.577791 11 12 13 14 15 11 C 0.000000 12 H 3.436742 0.000000 13 H 2.180927 2.495047 0.000000 14 H 1.088193 4.306900 2.473160 0.000000 15 O 4.581046 4.914999 5.900938 5.434827 0.000000 16 S 4.700388 4.162547 5.495673 5.597550 1.466264 17 O 4.448945 3.923598 4.937772 5.199806 2.584188 18 H 4.054797 5.581472 5.929541 4.772948 2.614010 19 H 4.915132 3.655295 5.525489 5.993920 2.800146 16 17 18 19 16 S 0.000000 17 O 1.435783 0.000000 18 H 3.873938 4.751783 0.000000 19 H 2.602615 3.696765 3.731942 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 0.207615 2.044540 0.581853 2 6 0 -0.709458 1.041119 0.400347 3 6 0 -0.472934 -0.294534 0.924492 4 6 0 0.745657 -0.623064 1.496315 5 1 0 -1.817959 2.140848 -1.126871 6 1 0 0.964433 2.024755 1.360894 7 6 0 -1.772890 1.194263 -0.587016 8 6 0 -1.490098 -1.305954 0.687229 9 1 0 0.949063 -1.649124 1.776045 10 6 0 -2.532364 -1.070014 -0.148568 11 6 0 -2.640929 0.188051 -0.853558 12 1 0 -1.401096 -2.243241 1.235180 13 1 0 -3.319144 -1.809595 -0.300496 14 1 0 -3.409743 0.281458 -1.617997 15 8 0 1.837294 1.056545 -0.432591 16 16 0 1.991826 -0.396875 -0.315888 17 8 0 1.506459 -1.372139 -1.251169 18 1 0 0.146181 2.988603 0.057654 19 1 0 1.261429 0.094599 2.133312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6285977 0.8457778 0.7296998 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 342.9396648326 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_EXO_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999687 0.016131 -0.008509 0.017146 Ang= 2.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.164005077562E-02 A.U. after 17 cycles NFock= 16 Conv=0.64D-08 -V/T= 1.0000 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 -0.001585494 -0.003262010 -0.001397485 2 6 -0.006225986 0.001099978 0.007719837 3 6 0.001228749 0.000784684 -0.001605460 4 6 0.004227026 -0.002325514 -0.004309451 5 1 0.001184157 0.000529036 -0.001354480 6 1 0.000264023 0.000792219 0.000601320 7 6 0.002493310 -0.000155214 -0.000516088 8 6 0.001918241 -0.000097049 -0.000162690 9 1 -0.000291297 -0.001454258 -0.002439225 10 6 0.000936559 -0.000383604 -0.001601190 11 6 -0.001067216 0.000653242 0.001427530 12 1 -0.001182453 -0.000510650 0.001602789 13 1 -0.000716675 -0.000298369 0.001029805 14 1 0.000943210 0.000359911 -0.001067983 15 8 0.003543166 0.000825762 -0.003240030 16 16 0.001292232 0.005246834 -0.000243968 17 8 -0.000990440 -0.000713222 -0.001239344 18 1 -0.001603453 -0.000343426 0.001817224 19 1 -0.004367659 -0.000748349 0.004978890 ------------------------------------------------------------------- Cartesian Forces: Max 0.007719837 RMS 0.002316424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006690192 RMS 0.002476186 Search for a saddle point. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10120 0.00377 0.00541 0.00842 0.01076 Eigenvalues --- 0.01489 0.01692 0.01715 0.02098 0.02256 Eigenvalues --- 0.02306 0.02617 0.02767 0.03018 0.03154 Eigenvalues --- 0.03587 0.04926 0.06891 0.07321 0.08372 Eigenvalues --- 0.08754 0.10343 0.10678 0.10934 0.11149 Eigenvalues --- 0.11188 0.11478 0.14721 0.14802 0.15877 Eigenvalues --- 0.16494 0.19751 0.24874 0.26251 0.26330 Eigenvalues --- 0.26859 0.27209 0.27537 0.27797 0.28067 Eigenvalues --- 0.29875 0.39002 0.39929 0.41987 0.43848 Eigenvalues --- 0.49272 0.55148 0.64823 0.69591 0.70836 Eigenvalues --- 0.75894 Eigenvectors required to have negative eigenvalues: R3 D18 D1 D2 D20 1 -0.68653 0.27376 -0.25819 -0.25116 0.18593 A2 R12 D5 D6 R19 1 -0.17164 -0.16990 -0.16596 -0.15893 0.13103 RFO step: Lambda0=1.445916876D-07 Lambda=-5.75700797D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08094212 RMS(Int)= 0.00361287 Iteration 2 RMS(Cart)= 0.00391830 RMS(Int)= 0.00073442 Iteration 3 RMS(Cart)= 0.00001833 RMS(Int)= 0.00073426 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59163 0.00203 0.00000 -0.00423 -0.00423 2.58740 R2 2.05283 0.00046 0.00000 -0.00331 -0.00325 2.04958 R3 4.07983 -0.00336 0.00000 -0.09274 -0.09264 3.98720 R4 2.04389 0.00041 0.00000 0.00330 0.00330 2.04718 R5 2.74800 0.00554 0.00000 0.01013 0.01003 2.75803 R6 2.75746 0.00169 0.00000 0.00156 0.00161 2.75908 R7 2.61840 0.00243 0.00000 -0.01611 -0.01611 2.60229 R8 2.74751 0.00157 0.00000 0.01102 0.01087 2.75839 R9 2.04617 0.00192 0.00000 0.00223 0.00223 2.04840 R10 2.05870 -0.00178 0.00000 -0.01074 -0.01074 2.04796 R11 2.06101 -0.00009 0.00000 -0.00033 -0.00033 2.06068 R12 4.18987 -0.00457 0.00000 -0.06216 -0.06229 4.12758 R13 2.56126 -0.00065 0.00000 -0.00304 -0.00290 2.55836 R14 2.56373 -0.00058 0.00000 -0.00387 -0.00391 2.55982 R15 2.05857 -0.00019 0.00000 -0.00020 -0.00020 2.05837 R16 2.73294 0.00000 0.00000 0.00388 0.00398 2.73692 R17 2.06066 -0.00008 0.00000 -0.00070 -0.00070 2.05996 R18 2.05639 -0.00010 0.00000 -0.00072 -0.00072 2.05567 R19 2.77084 -0.00454 0.00000 -0.02201 -0.02201 2.74882 R20 2.71324 -0.00076 0.00000 -0.01563 -0.01563 2.69761 A1 2.15012 0.00226 0.00000 0.01082 0.01076 2.16089 A2 1.67876 0.00642 0.00000 0.02608 0.02599 1.70474 A3 2.13709 -0.00257 0.00000 -0.00473 -0.00462 2.13247 A4 1.98563 -0.00005 0.00000 -0.00522 -0.00530 1.98033 A5 1.78706 -0.00317 0.00000 -0.04262 -0.04260 1.74446 A6 2.11245 0.00669 0.00000 0.00429 0.00321 2.11566 A7 2.09451 -0.00381 0.00000 0.00728 0.00618 2.10069 A8 2.04747 -0.00208 0.00000 0.01022 0.00824 2.05571 A9 2.10549 0.00592 0.00000 0.01468 0.01511 2.12059 A10 2.05594 -0.00079 0.00000 -0.00254 -0.00339 2.05255 A11 2.11494 -0.00522 0.00000 -0.01209 -0.01166 2.10328 A12 2.09037 0.00004 0.00000 0.02258 0.01921 2.10958 A13 2.09611 0.00451 0.00000 0.05098 0.04763 2.14375 A14 1.96520 -0.00208 0.00000 -0.00337 -0.00700 1.95820 A15 2.04445 -0.00088 0.00000 -0.00306 -0.00304 2.04141 A16 2.11988 0.00167 0.00000 0.00437 0.00386 2.12374 A17 2.11826 -0.00075 0.00000 -0.00024 -0.00023 2.11803 A18 2.11417 0.00109 0.00000 0.00711 0.00626 2.12043 A19 2.04800 -0.00054 0.00000 -0.00482 -0.00454 2.04347 A20 2.12033 -0.00050 0.00000 -0.00142 -0.00113 2.11920 A21 2.10514 0.00002 0.00000 0.00281 0.00228 2.10742 A22 2.12021 0.00010 0.00000 0.00091 0.00116 2.12137 A23 2.05773 -0.00012 0.00000 -0.00360 -0.00336 2.05437 A24 2.09656 0.00022 0.00000 0.00148 0.00112 2.09768 A25 2.12575 -0.00005 0.00000 0.00134 0.00142 2.12717 A26 2.06026 -0.00013 0.00000 -0.00211 -0.00203 2.05822 A27 2.08952 -0.00057 0.00000 0.01637 0.01642 2.10594 A28 1.99322 -0.00177 0.00000 -0.00280 -0.00284 1.99038 A29 2.19670 0.00418 0.00000 0.06906 0.06906 2.26577 D1 -0.36119 -0.00228 0.00000 -0.00163 -0.00176 -0.36295 D2 3.04256 -0.00555 0.00000 -0.10062 -0.10068 2.94188 D3 1.04264 0.00079 0.00000 0.02749 0.02753 1.07017 D4 -1.83680 -0.00248 0.00000 -0.07151 -0.07138 -1.90818 D5 2.94410 0.00060 0.00000 -0.00804 -0.00807 2.93603 D6 0.06466 -0.00268 0.00000 -0.10704 -0.10698 -0.04232 D7 -0.62997 -0.00360 0.00000 -0.03756 -0.03771 -0.66768 D8 -2.81500 -0.00218 0.00000 -0.02928 -0.02909 -2.84409 D9 -0.12006 -0.00318 0.00000 0.01134 0.01125 -0.10881 D10 -3.13790 -0.00198 0.00000 0.01181 0.01163 -3.12627 D11 2.76619 -0.00029 0.00000 0.10736 0.10742 2.87361 D12 -0.25165 0.00091 0.00000 0.10784 0.10780 -0.14385 D13 -0.04070 0.00198 0.00000 -0.00918 -0.00914 -0.04983 D14 3.06435 0.00351 0.00000 0.02349 0.02345 3.08780 D15 -2.92969 -0.00248 0.00000 -0.10371 -0.10399 -3.03368 D16 0.17535 -0.00095 0.00000 -0.07104 -0.07140 0.10395 D17 -3.01647 -0.00080 0.00000 -0.01946 -0.01887 -3.03534 D18 0.69268 -0.00504 0.00000 -0.15696 -0.15755 0.53513 D19 -0.00285 -0.00169 0.00000 -0.01918 -0.01860 -0.02145 D20 -2.57689 -0.00593 0.00000 -0.15668 -0.15727 -2.73416 D21 0.15722 0.00007 0.00000 -0.06905 -0.06899 0.08822 D22 -2.94527 -0.00129 0.00000 -0.09401 -0.09387 -3.03914 D23 -2.85991 0.00045 0.00000 -0.07057 -0.07061 -2.93053 D24 0.32078 -0.00092 0.00000 -0.09554 -0.09549 0.22530 D25 0.00670 0.00040 0.00000 -0.00741 -0.00754 -0.00084 D26 -3.09619 -0.00074 0.00000 -0.02932 -0.02932 -3.12551 D27 3.11020 0.00199 0.00000 0.02660 0.02642 3.13662 D28 0.00731 0.00085 0.00000 0.00469 0.00464 0.01195 D29 0.02670 -0.00050 0.00000 -0.01161 -0.01143 0.01527 D30 -3.09912 -0.00086 0.00000 -0.02032 -0.02022 -3.11934 D31 3.12755 0.00093 0.00000 0.01432 0.01446 -3.14118 D32 0.00174 0.00056 0.00000 0.00562 0.00567 0.00741 D33 -0.11258 0.00011 0.00000 0.05100 0.05111 -0.06147 D34 2.99174 0.00121 0.00000 0.07217 0.07212 3.06386 D35 3.01379 0.00047 0.00000 0.05944 0.05961 3.07340 D36 -0.16507 0.00156 0.00000 0.08062 0.08062 -0.08446 D37 1.67229 0.00024 0.00000 0.05396 0.05404 1.72633 D38 2.22580 0.00036 0.00000 0.06149 0.06140 2.28720 Item Value Threshold Converged? Maximum Force 0.006690 0.000450 NO RMS Force 0.002476 0.000300 NO Maximum Displacement 0.416073 0.001800 NO RMS Displacement 0.081138 0.001200 NO Predicted change in Energy=-3.451969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178373 1.945825 -0.727141 2 6 0 0.741646 0.980307 -0.417256 3 6 0 0.580065 -0.394667 -0.879255 4 6 0 -0.560064 -0.804513 -1.533819 5 1 0 1.843571 2.260840 0.965014 6 1 0 -0.872762 1.873584 -1.557168 7 6 0 1.800177 1.253108 0.550634 8 6 0 1.598095 -1.364182 -0.486436 9 1 0 -0.712186 -1.847773 -1.785714 10 6 0 2.601652 -1.032491 0.360786 11 6 0 2.686380 0.299672 0.922726 12 1 0 1.523547 -2.362748 -0.915103 13 1 0 3.373955 -1.749854 0.638673 14 1 0 3.467141 0.495232 1.654508 15 8 0 -1.842545 1.065329 0.225265 16 16 0 -2.040873 -0.375278 0.190260 17 8 0 -1.731930 -1.364675 1.171812 18 1 0 -0.179855 2.916810 -0.246751 19 1 0 -1.149637 -0.142611 -2.157327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369192 0.000000 3 C 2.465009 1.459487 0.000000 4 C 2.891501 2.475226 1.377071 0.000000 5 H 2.655350 2.182814 3.471238 4.627961 0.000000 6 H 1.084592 2.168791 2.777631 2.696392 3.726907 7 C 2.455042 1.460042 2.499683 3.761581 1.090467 8 C 3.764296 2.496982 1.459675 2.463309 3.912512 9 H 3.974533 3.461840 2.145484 1.083966 5.565887 10 C 4.216930 2.848918 2.455878 3.692960 3.433047 11 C 3.693060 2.457806 2.857587 4.218203 2.135017 12 H 4.636342 3.469184 2.182839 2.674386 5.001482 13 H 5.304953 3.936727 3.456365 4.592374 4.305142 14 H 4.589798 3.457721 3.942979 5.298410 2.495748 15 O 2.109933 2.664226 3.036542 2.869746 3.945114 16 S 3.114168 3.154218 2.830822 2.312896 4.757968 17 O 4.120555 3.760672 3.239307 3.001248 5.096208 18 H 1.083323 2.151343 3.455925 3.955926 2.448045 19 H 2.711152 2.804593 2.165381 1.083732 4.948220 6 7 8 9 10 6 H 0.000000 7 C 3.460119 0.000000 8 C 4.211262 2.822508 0.000000 9 H 3.731824 4.624495 2.694325 0.000000 10 C 4.918880 2.429479 1.354596 4.031584 0.000000 11 C 4.614604 1.353827 2.436906 4.847414 1.448314 12 H 4.909282 3.911435 1.089242 2.453908 2.135366 13 H 5.998802 3.391505 2.137356 4.752240 1.090083 14 H 5.572206 2.138149 3.396232 5.898438 2.180992 15 O 2.184221 3.662042 4.271656 3.715899 4.916310 16 S 3.078208 4.187502 3.831179 2.799665 4.691913 17 O 4.321090 4.440093 3.720060 3.165473 4.421317 18 H 1.812632 2.706336 4.641707 5.035179 4.868559 19 H 2.121766 4.240577 3.440080 1.799177 4.604884 11 12 13 14 15 11 C 0.000000 12 H 3.437772 0.000000 13 H 2.180368 2.492763 0.000000 14 H 1.087813 4.306798 2.465972 0.000000 15 O 4.645842 4.937887 5.942056 5.528157 0.000000 16 S 4.831044 4.228115 5.604542 5.765416 1.454615 17 O 4.727955 3.993681 5.148073 5.542796 2.610193 18 H 4.053689 5.587665 5.932225 4.772778 2.532848 19 H 4.939370 3.690264 5.555514 6.020928 2.759707 16 17 18 19 16 S 0.000000 17 O 1.427514 0.000000 18 H 3.806863 4.769945 0.000000 19 H 2.521825 3.593838 3.735081 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 0.183060 1.993926 0.615380 2 6 0 -0.727157 0.996893 0.387087 3 6 0 -0.510252 -0.355415 0.891386 4 6 0 0.669674 -0.714264 1.504024 5 1 0 -1.925076 2.198557 -0.986110 6 1 0 0.918167 1.969092 1.412463 7 6 0 -1.837375 1.208658 -0.537192 8 6 0 -1.522235 -1.361812 0.585271 9 1 0 0.858980 -1.743443 1.786753 10 6 0 -2.573174 -1.085364 -0.223453 11 6 0 -2.717115 0.222069 -0.829681 12 1 0 -1.402959 -2.341309 1.046581 13 1 0 -3.340360 -1.829954 -0.436275 14 1 0 -3.536723 0.371931 -1.529052 15 8 0 1.820269 1.115080 -0.384117 16 16 0 2.054892 -0.318327 -0.305366 17 8 0 1.723090 -1.351260 -1.233135 18 1 0 0.137881 2.945591 0.099742 19 1 0 1.272387 -0.015934 2.072836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6486619 0.8114919 0.6981087 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2177715574 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_EXO_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999740 -0.019505 0.008495 -0.008148 Ang= -2.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.485521173613E-02 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9999 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 0.000403728 -0.000711882 -0.000287207 2 6 -0.001968922 0.000103733 0.001754477 3 6 -0.001856351 -0.000251847 -0.000564568 4 6 0.001924896 0.000656872 -0.001558086 5 1 0.000291535 0.000125130 -0.000346265 6 1 0.000004516 -0.000009288 0.000163173 7 6 0.000474473 0.000148167 -0.000410834 8 6 0.000429057 0.000103249 0.000382166 9 1 -0.000153291 0.000372786 0.000283991 10 6 0.000178721 -0.000049399 -0.000759540 11 6 -0.000409744 0.000075721 0.000421328 12 1 -0.000444925 -0.000229222 0.000578015 13 1 -0.000333164 -0.000166560 0.000473019 14 1 0.000465212 0.000191348 -0.000550110 15 8 0.001321885 -0.000612431 -0.000969961 16 16 0.001323480 -0.000118177 0.000275990 17 8 -0.000680117 0.000373030 0.000109380 18 1 -0.000723291 -0.000335003 0.000551075 19 1 -0.000247697 0.000333772 0.000453958 ------------------------------------------------------------------- Cartesian Forces: Max 0.001968922 RMS 0.000709079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003272573 RMS 0.000810526 Search for a saddle point. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08948 -0.00110 0.00534 0.00844 0.01075 Eigenvalues --- 0.01443 0.01651 0.01785 0.02078 0.02256 Eigenvalues --- 0.02304 0.02588 0.02778 0.03022 0.03184 Eigenvalues --- 0.03562 0.04942 0.06954 0.07340 0.08387 Eigenvalues --- 0.08793 0.10349 0.10720 0.10940 0.11160 Eigenvalues --- 0.11201 0.11968 0.14738 0.14828 0.16004 Eigenvalues --- 0.16630 0.19845 0.24826 0.26261 0.26301 Eigenvalues --- 0.26874 0.27216 0.27527 0.27804 0.28068 Eigenvalues --- 0.29556 0.39033 0.39947 0.41961 0.43945 Eigenvalues --- 0.49240 0.55090 0.64877 0.69615 0.70866 Eigenvalues --- 0.76024 Eigenvectors required to have negative eigenvalues: R3 D18 D2 D1 R12 1 0.70522 -0.25567 0.25357 0.25064 0.17693 D20 D6 D5 A2 R19 1 -0.17007 0.16846 0.16552 0.16407 -0.12755 RFO step: Lambda0=2.858716258D-05 Lambda=-3.61572939D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.19853951 RMS(Int)= 0.02241860 Iteration 2 RMS(Cart)= 0.04247720 RMS(Int)= 0.00268543 Iteration 3 RMS(Cart)= 0.00080079 RMS(Int)= 0.00264682 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00264682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58740 -0.00207 0.00000 -0.00212 -0.00212 2.58528 R2 2.04958 -0.00042 0.00000 0.00188 0.00189 2.05148 R3 3.98720 -0.00197 0.00000 -0.00748 -0.00741 3.97978 R4 2.04718 -0.00005 0.00000 -0.00185 -0.00185 2.04534 R5 2.75803 -0.00092 0.00000 0.00024 -0.00221 2.75583 R6 2.75908 -0.00018 0.00000 -0.00380 -0.00457 2.75451 R7 2.60229 -0.00128 0.00000 -0.00805 -0.00805 2.59423 R8 2.75839 0.00016 0.00000 0.00111 -0.00038 2.75801 R9 2.04840 -0.00040 0.00000 -0.00791 -0.00791 2.04049 R10 2.04796 0.00008 0.00000 0.00618 0.00618 2.05414 R11 2.06068 0.00000 0.00000 -0.00062 -0.00062 2.06007 R12 4.12758 0.00044 0.00000 -0.09877 -0.09885 4.02873 R13 2.55836 -0.00003 0.00000 -0.00067 0.00094 2.55930 R14 2.55982 -0.00003 0.00000 -0.00188 -0.00101 2.55881 R15 2.05837 0.00001 0.00000 0.00200 0.00200 2.06037 R16 2.73692 0.00046 0.00000 -0.00108 0.00134 2.73826 R17 2.05996 -0.00001 0.00000 0.00050 0.00050 2.06046 R18 2.05567 0.00000 0.00000 0.00021 0.00021 2.05588 R19 2.74882 -0.00035 0.00000 -0.00481 -0.00481 2.74401 R20 2.69761 -0.00033 0.00000 -0.00071 -0.00071 2.69690 A1 2.16089 -0.00057 0.00000 0.00251 0.00169 2.16258 A2 1.70474 -0.00327 0.00000 -0.03276 -0.03271 1.67204 A3 2.13247 0.00108 0.00000 0.00573 0.00540 2.13787 A4 1.98033 -0.00032 0.00000 -0.00004 -0.00068 1.97966 A5 1.74446 0.00092 0.00000 0.02637 0.02645 1.77091 A6 2.11566 -0.00299 0.00000 -0.01679 -0.01228 2.10338 A7 2.10069 0.00209 0.00000 0.00694 0.01151 2.11220 A8 2.05571 0.00092 0.00000 0.02074 0.00899 2.06471 A9 2.12059 -0.00124 0.00000 -0.00661 -0.00078 2.11981 A10 2.05255 -0.00019 0.00000 0.00331 -0.00821 2.04434 A11 2.10328 0.00144 0.00000 0.00241 0.00811 2.11139 A12 2.10958 0.00034 0.00000 0.01836 0.01821 2.12780 A13 2.14375 -0.00024 0.00000 -0.02265 -0.02280 2.12095 A14 1.95820 0.00014 0.00000 0.01699 0.01683 1.97503 A15 2.04141 0.00029 0.00000 0.00052 0.00363 2.04504 A16 2.12374 -0.00057 0.00000 0.00045 -0.00629 2.11745 A17 2.11803 0.00027 0.00000 -0.00085 0.00226 2.12029 A18 2.12043 -0.00018 0.00000 0.00735 -0.00074 2.11969 A19 2.04347 0.00008 0.00000 -0.00236 0.00153 2.04500 A20 2.11920 0.00010 0.00000 -0.00466 -0.00077 2.11842 A21 2.10742 0.00015 0.00000 0.00508 0.00088 2.10829 A22 2.12137 -0.00006 0.00000 -0.00277 -0.00083 2.12055 A23 2.05437 -0.00008 0.00000 -0.00215 -0.00022 2.05416 A24 2.09768 -0.00001 0.00000 0.00253 -0.00089 2.09679 A25 2.12717 0.00002 0.00000 -0.00050 0.00113 2.12829 A26 2.05822 -0.00001 0.00000 -0.00175 -0.00013 2.05810 A27 2.10594 -0.00013 0.00000 0.04125 0.04093 2.14687 A28 1.99038 0.00041 0.00000 0.02778 0.02812 2.01849 A29 2.26577 -0.00024 0.00000 -0.00673 -0.00673 2.25903 D1 -0.36295 0.00054 0.00000 -0.03889 -0.03951 -0.40246 D2 2.94188 0.00031 0.00000 -0.12011 -0.11957 2.82231 D3 1.07017 -0.00022 0.00000 -0.11780 -0.11831 0.95186 D4 -1.90818 -0.00044 0.00000 -0.19902 -0.19837 -2.10655 D5 2.93603 -0.00101 0.00000 -0.10642 -0.10702 2.82901 D6 -0.04232 -0.00124 0.00000 -0.18764 -0.18709 -0.22941 D7 -0.66768 0.00118 0.00000 -0.01437 -0.01484 -0.68253 D8 -2.84409 0.00079 0.00000 -0.01789 -0.01760 -2.86169 D9 -0.10881 0.00066 0.00000 0.23588 0.23618 0.12737 D10 -3.12627 0.00051 0.00000 0.24374 0.24338 -2.88289 D11 2.87361 0.00100 0.00000 0.31394 0.31440 -3.09517 D12 -0.14385 0.00084 0.00000 0.32180 0.32160 0.17775 D13 -0.04983 -0.00064 0.00000 -0.14239 -0.14180 -0.19164 D14 3.08780 -0.00056 0.00000 -0.10851 -0.10770 2.98009 D15 -3.03368 -0.00050 0.00000 -0.21747 -0.21817 3.03134 D16 0.10395 -0.00042 0.00000 -0.18359 -0.18407 -0.08012 D17 -3.03534 0.00019 0.00000 -0.05269 -0.05237 -3.08771 D18 0.53513 -0.00050 0.00000 -0.09312 -0.09284 0.44229 D19 -0.02145 0.00023 0.00000 -0.06075 -0.06102 -0.08247 D20 -2.73416 -0.00046 0.00000 -0.10117 -0.10149 -2.83565 D21 0.08822 -0.00072 0.00000 -0.23817 -0.23692 -0.14870 D22 -3.03914 -0.00072 0.00000 -0.26424 -0.26337 2.98068 D23 -2.93053 -0.00068 0.00000 -0.22971 -0.22910 3.12355 D24 0.22530 -0.00068 0.00000 -0.25578 -0.25555 -0.03026 D25 -0.00084 -0.00022 0.00000 -0.05509 -0.05532 -0.05616 D26 -3.12551 -0.00022 0.00000 -0.07538 -0.07559 3.08208 D27 3.13662 -0.00013 0.00000 -0.01972 -0.01975 3.11687 D28 0.01195 -0.00013 0.00000 -0.04002 -0.04002 -0.02807 D29 0.01527 0.00002 0.00000 -0.00024 0.00020 0.01547 D30 -3.11934 -0.00003 0.00000 -0.02815 -0.02819 3.13566 D31 -3.14118 0.00002 0.00000 0.02699 0.02778 -3.11339 D32 0.00741 -0.00003 0.00000 -0.00092 -0.00062 0.00679 D33 -0.06147 0.00047 0.00000 0.15308 0.15278 0.09131 D34 3.06386 0.00047 0.00000 0.17260 0.17225 -3.04707 D35 3.07340 0.00052 0.00000 0.17995 0.18012 -3.02967 D36 -0.08446 0.00052 0.00000 0.19946 0.19960 0.11514 D37 1.72633 0.00067 0.00000 0.13094 0.13079 1.85712 D38 2.28720 0.00079 0.00000 0.14810 0.14825 2.43545 Item Value Threshold Converged? Maximum Force 0.003273 0.000450 NO RMS Force 0.000811 0.000300 NO Maximum Displacement 0.716561 0.001800 NO RMS Displacement 0.224121 0.001200 NO Predicted change in Energy=-3.577852D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233292 1.956417 -0.605159 2 6 0 0.732053 1.013811 -0.378840 3 6 0 0.557710 -0.353664 -0.854564 4 6 0 -0.495594 -0.702081 -1.663119 5 1 0 2.075189 2.366325 0.684669 6 1 0 -0.964807 1.894179 -1.404863 7 6 0 1.906798 1.320347 0.427803 8 6 0 1.448551 -1.369208 -0.302172 9 1 0 -0.659407 -1.721340 -1.979673 10 6 0 2.502459 -1.034853 0.479476 11 6 0 2.770677 0.350098 0.810589 12 1 0 1.222729 -2.409939 -0.535915 13 1 0 3.165285 -1.793244 0.897050 14 1 0 3.678835 0.574402 1.366028 15 8 0 -1.810240 0.856797 0.254697 16 16 0 -1.954707 -0.578790 0.091220 17 8 0 -1.719658 -1.626400 1.031428 18 1 0 -0.285511 2.881202 -0.045233 19 1 0 -0.989062 0.027856 -2.299716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368070 0.000000 3 C 2.454458 1.458320 0.000000 4 C 2.873272 2.469975 1.372810 0.000000 5 H 2.675961 2.182741 3.474236 4.640706 0.000000 6 H 1.085594 2.169586 2.770142 2.650929 3.718957 7 C 2.459996 1.457622 2.503361 3.772752 1.090140 8 C 3.739008 2.489584 1.459474 2.465144 3.914171 9 H 3.949274 3.461197 2.148903 1.079782 5.593366 10 C 4.196244 2.840435 2.454736 3.699969 3.434046 11 C 3.688960 2.451784 2.857488 4.230229 2.136522 12 H 4.603244 3.462297 2.184503 2.672078 5.002920 13 H 5.278912 3.927859 3.455429 4.598602 4.305279 14 H 4.593504 3.452704 3.941288 5.313285 2.499383 15 O 2.106010 2.624742 2.881468 2.799359 4.190478 16 S 3.142529 3.158483 2.693961 2.285151 5.026524 17 O 4.210021 3.869168 3.219197 3.100529 5.519326 18 H 1.082345 2.152644 3.439534 3.937208 2.524036 19 H 2.676202 2.761179 2.150936 1.087003 4.874897 6 7 8 9 10 6 H 0.000000 7 C 3.454571 0.000000 8 C 4.205938 2.824281 0.000000 9 H 3.673643 4.651152 2.716891 0.000000 10 C 4.914457 2.429908 1.354064 4.063998 0.000000 11 C 4.609365 1.354325 2.437677 4.882816 1.449023 12 H 4.905692 3.913022 1.090299 2.470029 2.135319 13 H 5.996128 3.390934 2.136613 4.786333 1.090350 14 H 5.566242 2.139349 3.396274 5.940075 2.181636 15 O 2.131914 3.749828 3.985589 3.600502 4.714683 16 S 3.055118 4.316391 3.515919 2.696631 4.497228 17 O 4.347389 4.711568 3.447055 3.193725 4.298936 18 H 1.812251 2.732443 4.597714 5.006521 4.835657 19 H 2.069905 4.182809 3.447307 1.808532 4.587372 11 12 13 14 15 11 C 0.000000 12 H 3.439044 0.000000 13 H 2.181080 2.491431 0.000000 14 H 1.087923 4.307684 2.467676 0.000000 15 O 4.642257 4.527199 5.673727 5.607561 0.000000 16 S 4.869248 3.720551 5.323399 5.889973 1.452070 17 O 4.911052 3.424637 4.889639 5.839454 2.603418 18 H 4.059458 5.523742 5.886114 4.798856 2.552052 19 H 4.890140 3.734415 5.549263 5.960340 2.808291 16 17 18 19 16 S 0.000000 17 O 1.427139 0.000000 18 H 3.844005 4.851232 0.000000 19 H 2.648974 3.790364 3.703952 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 0.023309 2.101205 0.299812 2 6 0 -0.816556 1.021711 0.269249 3 6 0 -0.420013 -0.242482 0.878567 4 6 0 0.728418 -0.349852 1.623004 5 1 0 -2.408967 2.048248 -0.814636 6 1 0 0.813714 2.232997 1.032209 7 6 0 -2.078990 1.072512 -0.457621 8 6 0 -1.200412 -1.424576 0.526864 9 1 0 1.054608 -1.292491 2.036479 10 6 0 -2.345497 -1.327786 -0.189306 11 6 0 -2.826437 -0.040537 -0.649038 12 1 0 -0.816157 -2.390639 0.855229 13 1 0 -2.926252 -2.210868 -0.457176 14 1 0 -3.795576 -0.005286 -1.142093 15 8 0 1.668936 1.115225 -0.569115 16 16 0 2.022219 -0.258510 -0.258392 17 8 0 1.865142 -1.435984 -1.049347 18 1 0 -0.094525 2.948477 -0.363299 19 1 0 1.162100 0.510619 2.126078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6617212 0.8382484 0.6979516 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 342.3094968212 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_EXO_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997573 0.055238 -0.009265 -0.041372 Ang= 7.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.256941433486E-02 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9999 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 -0.002875093 -0.000775939 0.001045524 2 6 0.002645165 0.002348760 -0.003005477 3 6 0.006006663 0.000315682 0.000270473 4 6 -0.000671274 -0.003284224 0.000542310 5 1 -0.000458140 -0.000218126 0.000457804 6 1 -0.000035590 0.000462023 0.000203388 7 6 0.000809580 -0.001147898 0.001579855 8 6 0.000583670 -0.000986805 -0.000332799 9 1 0.000711772 -0.001412256 -0.002162636 10 6 -0.000238846 -0.000094315 0.000866498 11 6 0.000398756 0.000514900 -0.000431918 12 1 0.000657262 0.000229749 -0.000745312 13 1 0.000425464 0.000181318 -0.000664931 14 1 -0.000619431 -0.000149262 0.000823751 15 8 -0.002169758 0.002594160 0.002032176 16 16 -0.006979840 0.002974727 0.000576236 17 8 0.002212742 -0.000883866 -0.001946577 18 1 0.001536341 0.000923581 -0.000996201 19 1 -0.001939443 -0.001592208 0.001887835 ------------------------------------------------------------------- Cartesian Forces: Max 0.006979840 RMS 0.001846260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022692970 RMS 0.004805068 Search for a saddle point. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10831 0.00359 0.00533 0.00846 0.01082 Eigenvalues --- 0.01497 0.01624 0.01726 0.02119 0.02252 Eigenvalues --- 0.02316 0.02446 0.02781 0.03026 0.03206 Eigenvalues --- 0.03574 0.04944 0.06988 0.07401 0.08362 Eigenvalues --- 0.08772 0.10350 0.10725 0.10939 0.11159 Eigenvalues --- 0.11201 0.12336 0.14726 0.14797 0.16020 Eigenvalues --- 0.16595 0.19823 0.24905 0.26252 0.26362 Eigenvalues --- 0.26914 0.27215 0.27539 0.27896 0.28067 Eigenvalues --- 0.31418 0.39016 0.39915 0.42641 0.44135 Eigenvalues --- 0.49433 0.55337 0.64820 0.69723 0.70910 Eigenvalues --- 0.76722 Eigenvectors required to have negative eigenvalues: R3 D18 D1 D2 D20 1 0.65773 -0.32039 0.24045 0.23626 -0.22479 A2 D5 D6 D11 D9 1 0.16888 0.16051 0.15632 0.14921 0.14621 RFO step: Lambda0=1.265874274D-03 Lambda=-6.26601247D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08346056 RMS(Int)= 0.00213386 Iteration 2 RMS(Cart)= 0.00255443 RMS(Int)= 0.00025708 Iteration 3 RMS(Cart)= 0.00000732 RMS(Int)= 0.00025701 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58528 0.00936 0.00000 0.00929 0.00929 2.59456 R2 2.05148 0.00206 0.00000 -0.00207 -0.00198 2.04950 R3 3.97978 0.00746 0.00000 -0.10278 -0.10258 3.87720 R4 2.04534 0.00020 0.00000 0.00308 0.00308 2.04842 R5 2.75583 0.00752 0.00000 -0.00412 -0.00425 2.75157 R6 2.75451 0.00255 0.00000 0.00234 0.00230 2.75680 R7 2.59423 0.00290 0.00000 0.00733 0.00733 2.60157 R8 2.75801 0.00154 0.00000 0.00149 0.00142 2.75943 R9 2.04049 0.00186 0.00000 0.00482 0.00482 2.04531 R10 2.05414 -0.00129 0.00000 -0.00679 -0.00679 2.04734 R11 2.06007 -0.00017 0.00000 0.00009 0.00009 2.06015 R12 4.02873 -0.00552 0.00000 -0.04554 -0.04579 3.98295 R13 2.55930 -0.00085 0.00000 0.00001 0.00009 2.55940 R14 2.55881 -0.00106 0.00000 0.00078 0.00083 2.55964 R15 2.06037 -0.00020 0.00000 -0.00093 -0.00093 2.05944 R16 2.73826 -0.00193 0.00000 -0.00320 -0.00307 2.73518 R17 2.06046 -0.00012 0.00000 -0.00067 -0.00067 2.05979 R18 2.05588 -0.00013 0.00000 -0.00057 -0.00057 2.05530 R19 2.74401 -0.00144 0.00000 0.00756 0.00756 2.75157 R20 2.69690 -0.00027 0.00000 -0.00212 -0.00212 2.69478 A1 2.16258 0.00415 0.00000 0.01038 0.00931 2.17189 A2 1.67204 0.02269 0.00000 0.06256 0.06253 1.73457 A3 2.13787 -0.00679 0.00000 -0.01485 -0.01537 2.12250 A4 1.97966 0.00199 0.00000 -0.00106 -0.00197 1.97769 A5 1.77091 -0.00941 0.00000 -0.02202 -0.02175 1.74917 A6 2.10338 0.01939 0.00000 0.01505 0.01508 2.11846 A7 2.11220 -0.01353 0.00000 -0.01400 -0.01388 2.09832 A8 2.06471 -0.00576 0.00000 -0.00385 -0.00467 2.06004 A9 2.11981 0.00789 0.00000 0.00297 0.00331 2.12312 A10 2.04434 0.00051 0.00000 0.00763 0.00700 2.05134 A11 2.11139 -0.00839 0.00000 -0.01041 -0.01013 2.10127 A12 2.12780 -0.00088 0.00000 -0.00714 -0.00714 2.12066 A13 2.12095 0.00238 0.00000 0.01819 0.01819 2.13914 A14 1.97503 -0.00120 0.00000 -0.01103 -0.01103 1.96400 A15 2.04504 -0.00208 0.00000 -0.00292 -0.00275 2.04229 A16 2.11745 0.00403 0.00000 0.00721 0.00684 2.12429 A17 2.12029 -0.00195 0.00000 -0.00405 -0.00389 2.11641 A18 2.11969 0.00175 0.00000 0.00266 0.00224 2.12193 A19 2.04500 -0.00082 0.00000 -0.00154 -0.00133 2.04367 A20 2.11842 -0.00093 0.00000 -0.00108 -0.00087 2.11755 A21 2.10829 -0.00063 0.00000 -0.00133 -0.00157 2.10673 A22 2.12055 0.00037 0.00000 0.00037 0.00048 2.12103 A23 2.05416 0.00027 0.00000 0.00098 0.00109 2.05525 A24 2.09679 0.00035 0.00000 -0.00008 -0.00028 2.09651 A25 2.12829 -0.00016 0.00000 -0.00068 -0.00059 2.12770 A26 2.05810 -0.00019 0.00000 0.00078 0.00087 2.05897 A27 2.14687 0.00439 0.00000 -0.02269 -0.02296 2.12391 A28 2.01849 -0.00039 0.00000 -0.04954 -0.04923 1.96926 A29 2.25903 0.00364 0.00000 0.02059 0.02059 2.27963 D1 -0.40246 -0.00388 0.00000 -0.05367 -0.05383 -0.45629 D2 2.82231 -0.00505 0.00000 -0.01340 -0.01350 2.80881 D3 0.95186 0.00335 0.00000 0.01466 0.01489 0.96675 D4 -2.10655 0.00218 0.00000 0.05492 0.05521 -2.05135 D5 2.82901 0.00561 0.00000 0.02691 0.02675 2.85576 D6 -0.22941 0.00444 0.00000 0.06718 0.06707 -0.16234 D7 -0.68253 -0.00797 0.00000 -0.05526 -0.05571 -0.73824 D8 -2.86169 -0.00553 0.00000 -0.05366 -0.05337 -2.91506 D9 0.12737 -0.00300 0.00000 -0.03907 -0.03875 0.08862 D10 -2.88289 -0.00240 0.00000 -0.03989 -0.03959 -2.92248 D11 -3.09517 -0.00228 0.00000 -0.07877 -0.07868 3.10933 D12 0.17775 -0.00168 0.00000 -0.07959 -0.07952 0.09823 D13 -0.19164 0.00259 0.00000 0.02353 0.02385 -0.16779 D14 2.98009 0.00260 0.00000 0.01465 0.01504 2.99513 D15 3.03134 0.00026 0.00000 0.06203 0.06190 3.09323 D16 -0.08012 0.00028 0.00000 0.05315 0.05309 -0.02703 D17 -3.08771 -0.00154 0.00000 0.00061 0.00065 -3.08707 D18 0.44229 -0.00224 0.00000 0.00289 0.00293 0.44522 D19 -0.08247 -0.00144 0.00000 0.00286 0.00282 -0.07965 D20 -2.83565 -0.00214 0.00000 0.00513 0.00510 -2.83055 D21 -0.14870 0.00132 0.00000 0.05229 0.05253 -0.09617 D22 2.98068 0.00113 0.00000 0.05576 0.05591 3.03659 D23 3.12355 0.00062 0.00000 0.05042 0.05066 -3.10898 D24 -0.03026 0.00043 0.00000 0.05389 0.05403 0.02378 D25 -0.05616 0.00101 0.00000 0.00428 0.00430 -0.05186 D26 3.08208 0.00051 0.00000 0.01025 0.01024 3.09232 D27 3.11687 0.00102 0.00000 -0.00502 -0.00492 3.11196 D28 -0.02807 0.00052 0.00000 0.00095 0.00103 -0.02704 D29 0.01547 -0.00048 0.00000 0.00365 0.00375 0.01922 D30 3.13566 -0.00016 0.00000 0.00429 0.00430 3.13996 D31 -3.11339 -0.00029 0.00000 0.00004 0.00023 -3.11316 D32 0.00679 0.00003 0.00000 0.00069 0.00079 0.00758 D33 0.09131 -0.00073 0.00000 -0.03412 -0.03416 0.05715 D34 -3.04707 -0.00025 0.00000 -0.03985 -0.03986 -3.08693 D35 -3.02967 -0.00103 0.00000 -0.03474 -0.03469 -3.06436 D36 0.11514 -0.00056 0.00000 -0.04047 -0.04040 0.07474 D37 1.85712 -0.00281 0.00000 -0.06113 -0.06116 1.79596 D38 2.43545 -0.00292 0.00000 -0.07019 -0.07016 2.36529 Item Value Threshold Converged? Maximum Force 0.022693 0.000450 NO RMS Force 0.004805 0.000300 NO Maximum Displacement 0.250457 0.001800 NO RMS Displacement 0.083899 0.001200 NO Predicted change in Energy=-2.732677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.237031 1.936523 -0.597561 2 6 0 0.735485 0.991499 -0.382555 3 6 0 0.575222 -0.380020 -0.844493 4 6 0 -0.506733 -0.764650 -1.603906 5 1 0 2.019914 2.343982 0.749930 6 1 0 -0.952978 1.905655 -1.411633 7 6 0 1.890776 1.303312 0.451881 8 6 0 1.513758 -1.377121 -0.337342 9 1 0 -0.649528 -1.794667 -1.904109 10 6 0 2.565010 -1.029521 0.442864 11 6 0 2.779961 0.350868 0.821383 12 1 0 1.327365 -2.416508 -0.606806 13 1 0 3.264218 -1.774700 0.822212 14 1 0 3.666348 0.587529 1.405527 15 8 0 -1.832871 0.976022 0.262854 16 16 0 -2.069696 -0.446254 0.059922 17 8 0 -1.828437 -1.559204 0.918214 18 1 0 -0.254210 2.869706 -0.046308 19 1 0 -1.058569 -0.070538 -2.226366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372984 0.000000 3 C 2.467206 1.456069 0.000000 4 C 2.895135 2.473634 1.376690 0.000000 5 H 2.659991 2.182084 3.471240 4.646298 0.000000 6 H 1.084549 2.178437 2.807376 2.714155 3.701698 7 C 2.455575 1.458838 2.498975 3.775020 1.090185 8 C 3.756756 2.493615 1.460226 2.462049 3.909599 9 H 3.974796 3.463540 2.150354 1.082334 5.594485 10 C 4.210859 2.848333 2.457314 3.700679 3.431027 11 C 3.691875 2.457591 2.858358 4.234237 2.134311 12 H 4.625614 3.466284 2.183917 2.662096 4.998262 13 H 5.296006 3.936726 3.457417 4.596337 4.303146 14 H 4.590045 3.456933 3.943831 5.319744 2.495132 15 O 2.051727 2.648253 2.977244 2.876348 4.117342 16 S 3.077105 3.183075 2.796059 2.304898 4.998644 17 O 4.129196 3.843408 3.205493 2.956232 5.483884 18 H 1.083976 2.149469 3.447576 3.962124 2.466175 19 H 2.712237 2.783198 2.162089 1.083408 4.915822 6 7 8 9 10 6 H 0.000000 7 C 3.452888 0.000000 8 C 4.244468 2.819528 0.000000 9 H 3.745264 4.647721 2.703499 0.000000 10 C 4.942738 2.428329 1.354502 4.053021 0.000000 11 C 4.619367 1.354375 2.435541 4.877809 1.447396 12 H 4.952656 3.908364 1.089807 2.444951 2.134784 13 H 6.026593 3.390818 2.136994 4.769762 1.089995 14 H 5.568843 2.138794 3.395745 5.937620 2.180486 15 O 2.107685 3.742779 4.134906 3.711165 4.836937 16 S 2.990654 4.347408 3.723638 2.773538 4.686933 17 O 4.266130 4.716356 3.574891 3.067699 4.450719 18 H 1.811569 2.702359 4.609333 5.036276 4.836451 19 H 2.140159 4.214156 3.448542 1.801051 4.601604 11 12 13 14 15 11 C 0.000000 12 H 3.436296 0.000000 13 H 2.180034 2.491066 0.000000 14 H 1.087619 4.306340 2.466190 0.000000 15 O 4.688389 4.717273 5.818906 5.630101 0.000000 16 S 4.973369 3.983271 5.549459 5.981769 1.456069 17 O 4.989497 3.608288 5.098116 5.919341 2.618566 18 H 4.037774 5.546133 5.891024 4.763080 2.484710 19 H 4.919418 3.717423 5.557381 5.995710 2.809101 16 17 18 19 16 S 0.000000 17 O 1.426019 0.000000 18 H 3.781912 4.798305 0.000000 19 H 2.527974 3.563314 3.747623 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 0.109340 2.016271 0.448917 2 6 0 -0.788584 0.982869 0.344524 3 6 0 -0.472268 -0.349315 0.839872 4 6 0 0.694008 -0.607363 1.524332 5 1 0 -2.270408 2.171352 -0.729345 6 1 0 0.884736 2.081116 1.204432 7 6 0 -2.026883 1.158993 -0.406345 8 6 0 -1.353914 -1.443798 0.443555 9 1 0 0.950311 -1.607852 1.848027 10 6 0 -2.487971 -1.220831 -0.262757 11 6 0 -2.853078 0.118945 -0.670985 12 1 0 -1.055803 -2.451139 0.733507 13 1 0 -3.144703 -2.038614 -0.559447 14 1 0 -3.798680 0.253849 -1.191132 15 8 0 1.714700 1.161770 -0.500941 16 16 0 2.091975 -0.225133 -0.267913 17 8 0 1.886573 -1.389511 -1.065135 18 1 0 0.001543 2.923688 -0.134160 19 1 0 1.227327 0.157022 2.076654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7011538 0.8096896 0.6760451 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3599548347 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_EXO_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999021 -0.041341 0.004536 0.015106 Ang= -5.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.484471483196E-02 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9999 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 -0.002397212 -0.000741783 0.000025880 2 6 0.001865792 -0.001036677 0.001100151 3 6 0.001134511 0.000662260 0.000160176 4 6 -0.004506507 0.001489888 0.001849799 5 1 -0.000117571 0.000000263 0.000172506 6 1 0.000644599 -0.000039688 -0.000889278 7 6 -0.000760474 0.000052786 0.000119456 8 6 -0.000369644 0.000220743 -0.000935940 9 1 0.000149031 -0.000236417 0.000197921 10 6 -0.000218381 0.000303184 0.000816997 11 6 0.000449268 -0.000299925 -0.000383002 12 1 0.000259205 0.000069669 -0.000575915 13 1 0.000370571 0.000062915 -0.000492178 14 1 -0.000360391 -0.000077446 0.000618005 15 8 0.001472358 0.001855965 -0.000301704 16 16 0.001856913 -0.001734824 -0.001395737 17 8 -0.000767879 -0.000903871 0.001910207 18 1 0.000125938 0.000380530 -0.000297722 19 1 0.001169874 -0.000027574 -0.001699624 ------------------------------------------------------------------- Cartesian Forces: Max 0.004506507 RMS 0.001100347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006761062 RMS 0.001487281 Search for a saddle point. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11504 0.00057 0.00538 0.00850 0.01085 Eigenvalues --- 0.01363 0.01622 0.01747 0.02209 0.02250 Eigenvalues --- 0.02315 0.02415 0.02792 0.03039 0.03295 Eigenvalues --- 0.03653 0.04929 0.06969 0.07433 0.08394 Eigenvalues --- 0.08808 0.10351 0.10722 0.10939 0.11161 Eigenvalues --- 0.11200 0.12859 0.14742 0.14843 0.16364 Eigenvalues --- 0.16958 0.20837 0.24944 0.26258 0.26373 Eigenvalues --- 0.26946 0.27231 0.27550 0.27972 0.28069 Eigenvalues --- 0.32815 0.39315 0.39961 0.43036 0.45249 Eigenvalues --- 0.49556 0.55453 0.64862 0.69938 0.70990 Eigenvalues --- 0.77167 Eigenvectors required to have negative eigenvalues: R3 D18 D1 D2 D20 1 -0.68323 0.28216 -0.24373 -0.22067 0.19925 D11 R12 D9 A2 D5 1 -0.17006 -0.15290 -0.14952 -0.14732 -0.14224 RFO step: Lambda0=2.564057925D-04 Lambda=-2.64373890D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18006738 RMS(Int)= 0.01023534 Iteration 2 RMS(Cart)= 0.01868555 RMS(Int)= 0.00155791 Iteration 3 RMS(Cart)= 0.00012161 RMS(Int)= 0.00155578 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00155578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59456 -0.00133 0.00000 -0.01105 -0.01105 2.58351 R2 2.04950 -0.00065 0.00000 0.00149 0.00143 2.05094 R3 3.87720 -0.00310 0.00000 0.13726 0.13741 4.01461 R4 2.04842 0.00017 0.00000 -0.00338 -0.00338 2.04504 R5 2.75157 -0.00250 0.00000 0.01249 0.01110 2.76267 R6 2.75680 -0.00087 0.00000 -0.00029 -0.00068 2.75612 R7 2.60157 0.00197 0.00000 -0.00339 -0.00339 2.59818 R8 2.75943 -0.00087 0.00000 -0.00151 -0.00234 2.75709 R9 2.04531 0.00015 0.00000 0.00252 0.00252 2.04784 R10 2.04734 0.00036 0.00000 0.00144 0.00144 2.04878 R11 2.06015 0.00003 0.00000 0.00044 0.00044 2.06059 R12 3.98295 0.00198 0.00000 0.15883 0.15872 4.14166 R13 2.55940 0.00044 0.00000 -0.00187 -0.00098 2.55842 R14 2.55964 0.00089 0.00000 -0.00033 0.00017 2.55981 R15 2.05944 0.00003 0.00000 -0.00114 -0.00114 2.05829 R16 2.73518 0.00054 0.00000 0.00227 0.00360 2.73879 R17 2.05979 0.00002 0.00000 0.00048 0.00048 2.06027 R18 2.05530 0.00002 0.00000 0.00052 0.00052 2.05582 R19 2.75157 0.00233 0.00000 -0.00299 -0.00299 2.74858 R20 2.69478 0.00173 0.00000 0.00537 0.00537 2.70015 A1 2.17189 -0.00196 0.00000 -0.02823 -0.02819 2.14370 A2 1.73457 -0.00482 0.00000 -0.03654 -0.03653 1.69804 A3 2.12250 0.00233 0.00000 0.02799 0.02811 2.15060 A4 1.97769 -0.00027 0.00000 -0.00123 -0.00142 1.97627 A5 1.74917 0.00162 0.00000 0.02250 0.02277 1.77194 A6 2.11846 -0.00676 0.00000 -0.02934 -0.02680 2.09166 A7 2.09832 0.00479 0.00000 0.01509 0.01715 2.11547 A8 2.06004 0.00194 0.00000 0.00645 -0.00056 2.05948 A9 2.12312 -0.00240 0.00000 -0.00735 -0.00424 2.11888 A10 2.05134 0.00004 0.00000 0.00684 -0.00004 2.05130 A11 2.10127 0.00236 0.00000 0.00449 0.00773 2.10900 A12 2.12066 -0.00043 0.00000 -0.01074 -0.01074 2.10992 A13 2.13914 -0.00027 0.00000 0.00857 0.00857 2.14771 A14 1.96400 0.00015 0.00000 0.00329 0.00329 1.96729 A15 2.04229 0.00065 0.00000 -0.00166 0.00002 2.04231 A16 2.12429 -0.00132 0.00000 -0.00070 -0.00467 2.11962 A17 2.11641 0.00068 0.00000 0.00307 0.00473 2.12114 A18 2.12193 -0.00071 0.00000 0.00060 -0.00413 2.11780 A19 2.04367 0.00025 0.00000 -0.00177 0.00048 2.04415 A20 2.11755 0.00047 0.00000 0.00135 0.00359 2.12114 A21 2.10673 0.00027 0.00000 0.00580 0.00325 2.10998 A22 2.12103 -0.00014 0.00000 -0.00169 -0.00052 2.12051 A23 2.05525 -0.00014 0.00000 -0.00372 -0.00255 2.05270 A24 2.09651 -0.00016 0.00000 0.00417 0.00207 2.09858 A25 2.12770 0.00005 0.00000 -0.00168 -0.00071 2.12699 A26 2.05897 0.00011 0.00000 -0.00253 -0.00158 2.05739 A27 2.12391 -0.00035 0.00000 -0.02448 -0.02402 2.09989 A28 1.96926 0.00074 0.00000 -0.00034 -0.00092 1.96834 A29 2.27963 -0.00135 0.00000 -0.02255 -0.02255 2.25707 D1 -0.45629 0.00069 0.00000 0.12187 0.12161 -0.33468 D2 2.80881 0.00089 0.00000 0.19661 0.19666 3.00546 D3 0.96675 0.00037 0.00000 0.12035 0.12040 1.08715 D4 -2.05135 0.00057 0.00000 0.19509 0.19545 -1.85590 D5 2.85576 -0.00014 0.00000 0.13297 0.13272 2.98848 D6 -0.16234 0.00006 0.00000 0.20771 0.20777 0.04543 D7 -0.73824 0.00327 0.00000 0.04844 0.04843 -0.68980 D8 -2.91506 0.00186 0.00000 0.02344 0.02367 -2.89138 D9 0.08862 -0.00042 0.00000 -0.14020 -0.14125 -0.05264 D10 -2.92248 -0.00060 0.00000 -0.17532 -0.17638 -3.09887 D11 3.10933 -0.00040 0.00000 -0.21269 -0.21262 2.89671 D12 0.09823 -0.00059 0.00000 -0.24781 -0.24775 -0.14952 D13 -0.16779 -0.00024 0.00000 0.10410 0.10320 -0.06459 D14 2.99513 -0.00037 0.00000 0.06660 0.06548 3.06061 D15 3.09323 0.00057 0.00000 0.17892 0.17877 -3.01118 D16 -0.02703 0.00044 0.00000 0.14142 0.14106 0.11402 D17 -3.08707 0.00008 0.00000 0.02143 0.02171 -3.06535 D18 0.44522 0.00176 0.00000 0.01724 0.01752 0.46274 D19 -0.07965 0.00009 0.00000 0.05768 0.05739 -0.02226 D20 -2.83055 0.00177 0.00000 0.05349 0.05320 -2.77735 D21 -0.09617 0.00043 0.00000 0.18216 0.18166 0.08549 D22 3.03659 0.00051 0.00000 0.20548 0.20521 -3.04139 D23 -3.10898 0.00062 0.00000 0.14844 0.14767 -2.96131 D24 0.02378 0.00070 0.00000 0.17176 0.17122 0.19499 D25 -0.05186 0.00003 0.00000 0.04485 0.04455 -0.00732 D26 3.09232 0.00020 0.00000 0.06516 0.06511 -3.12575 D27 3.11196 -0.00010 0.00000 0.00582 0.00519 3.11715 D28 -0.02704 0.00007 0.00000 0.02614 0.02575 -0.00129 D29 0.01922 0.00009 0.00000 0.00258 0.00237 0.02159 D30 3.13996 0.00014 0.00000 0.02476 0.02471 -3.11851 D31 -3.11316 0.00001 0.00000 -0.02171 -0.02220 -3.13536 D32 0.00758 0.00006 0.00000 0.00047 0.00014 0.00772 D33 0.05715 -0.00033 0.00000 -0.12061 -0.12055 -0.06340 D34 -3.08693 -0.00049 0.00000 -0.14013 -0.14030 3.05595 D35 -3.06436 -0.00038 0.00000 -0.14199 -0.14207 3.07676 D36 0.07474 -0.00054 0.00000 -0.16152 -0.16182 -0.08708 D37 1.79596 0.00126 0.00000 -0.02156 -0.02172 1.77423 D38 2.36529 0.00150 0.00000 -0.04126 -0.04110 2.32419 Item Value Threshold Converged? Maximum Force 0.006761 0.000450 NO RMS Force 0.001487 0.000300 NO Maximum Displacement 0.630734 0.001800 NO RMS Displacement 0.185142 0.001200 NO Predicted change in Energy=-2.069528D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184225 1.935679 -0.743109 2 6 0 0.753467 0.990792 -0.431686 3 6 0 0.579915 -0.385827 -0.892200 4 6 0 -0.542362 -0.773177 -1.585591 5 1 0 1.832708 2.260876 0.976527 6 1 0 -0.895327 1.813978 -1.553922 7 6 0 1.797764 1.257580 0.550870 8 6 0 1.582464 -1.364548 -0.485200 9 1 0 -0.695439 -1.809789 -1.861890 10 6 0 2.580996 -1.036627 0.369391 11 6 0 2.671902 0.296253 0.931216 12 1 0 1.500879 -2.364575 -0.909054 13 1 0 3.343712 -1.759987 0.658620 14 1 0 3.444256 0.483590 1.674108 15 8 0 -1.818425 1.040250 0.277108 16 16 0 -1.998793 -0.402765 0.250440 17 8 0 -1.686705 -1.372892 1.251984 18 1 0 -0.185150 2.931909 -0.320434 19 1 0 -1.133633 -0.088806 -2.183470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367136 0.000000 3 C 2.448577 1.461942 0.000000 4 C 2.859360 2.474320 1.374895 0.000000 5 H 2.670378 2.181957 3.473711 4.627190 0.000000 6 H 1.085308 2.157676 2.730083 2.611314 3.747674 7 C 2.462211 1.458476 2.503277 3.763594 1.090416 8 C 3.752227 2.497545 1.458989 2.464846 3.917010 9 H 3.942276 3.462379 2.143477 1.083668 5.569421 10 C 4.209359 2.844647 2.453463 3.694148 3.435415 11 C 3.694394 2.453626 2.857707 4.220129 2.136831 12 H 4.621612 3.470590 2.182636 2.676767 5.006028 13 H 5.298031 3.932547 3.454263 4.594763 4.307150 14 H 4.595365 3.454269 3.942877 5.300776 2.498490 15 O 2.124440 2.668232 3.025394 2.895946 3.912784 16 S 3.122198 3.159467 2.820576 2.372638 4.722561 17 O 4.145418 3.791595 3.272520 3.117854 5.066203 18 H 1.082187 2.159007 3.452479 3.931398 2.490812 19 H 2.659803 2.792028 2.166067 1.084170 4.930087 6 7 8 9 10 6 H 0.000000 7 C 3.463014 0.000000 8 C 4.169489 2.827606 0.000000 9 H 3.642319 4.631008 2.698584 0.000000 10 C 4.889775 2.431002 1.354594 4.038740 0.000000 11 C 4.604836 1.353858 2.439543 4.855496 1.449303 12 H 4.859831 3.916571 1.089202 2.457539 2.136474 13 H 5.969759 3.392238 2.136982 4.761323 1.090248 14 H 5.569748 2.138144 3.397720 5.907618 2.181413 15 O 2.191674 3.633043 4.234408 3.736192 4.865885 16 S 3.063871 4.154619 3.780422 2.853136 4.624976 17 O 4.319205 4.421818 3.702072 3.296923 4.370964 18 H 1.809865 2.737608 4.648780 5.012003 4.886379 19 H 2.018343 4.228766 3.448017 1.804774 4.605858 11 12 13 14 15 11 C 0.000000 12 H 3.440624 0.000000 13 H 2.180312 2.493825 0.000000 14 H 1.087895 4.308304 2.464745 0.000000 15 O 4.598306 4.900774 5.885111 5.473325 0.000000 16 S 4.771528 4.176222 5.527299 5.695546 1.454488 17 O 4.678290 3.976709 5.080062 5.472795 2.605952 18 H 4.083633 5.589446 5.951917 4.810931 2.569633 19 H 4.932710 3.707278 5.560300 6.013785 2.792517 16 17 18 19 16 S 0.000000 17 O 1.428859 0.000000 18 H 3.838652 4.822705 0.000000 19 H 2.602113 3.709058 3.673587 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 0.181931 2.012065 0.583450 2 6 0 -0.737809 1.022165 0.375515 3 6 0 -0.506493 -0.312845 0.924620 4 6 0 0.651394 -0.619005 1.599824 5 1 0 -1.905163 2.158648 -1.075908 6 1 0 0.925435 1.967951 1.372849 7 6 0 -1.824737 1.189608 -0.582452 8 6 0 -1.493490 -1.345067 0.626288 9 1 0 0.845375 -1.628702 1.942198 10 6 0 -2.531868 -1.106292 -0.210182 11 6 0 -2.683015 0.180129 -0.860379 12 1 0 -1.366638 -2.309706 1.115923 13 1 0 -3.282644 -1.868961 -0.418296 14 1 0 -3.487190 0.292864 -1.584331 15 8 0 1.803908 1.090988 -0.433434 16 16 0 2.028206 -0.340993 -0.312375 17 8 0 1.708975 -1.388255 -1.230510 18 1 0 0.137654 2.975251 0.092083 19 1 0 1.243331 0.122140 2.124932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6119536 0.8184954 0.7108230 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1962517346 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_EXO_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999661 0.002775 0.004555 0.025483 Ang= 2.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.436685042183E-02 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9999 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 0.005333120 0.002011757 -0.003487444 2 6 -0.007039663 0.000928913 0.003526613 3 6 -0.003022143 -0.001121683 -0.004719286 4 6 0.005560868 -0.001409247 0.001173249 5 1 0.000658036 0.000216802 -0.000772048 6 1 -0.000729526 0.001051883 0.000158806 7 6 0.001974915 -0.000030091 -0.000125796 8 6 0.001845685 -0.000427838 0.001324666 9 1 -0.000795644 0.000900425 0.000297354 10 6 -0.000177451 -0.000909637 -0.001184616 11 6 -0.000861741 0.000923966 0.000538032 12 1 -0.000261792 -0.000179348 0.000603337 13 1 -0.000325996 -0.000092609 0.000391309 14 1 0.000430119 0.000133343 -0.000552311 15 8 -0.001225535 -0.004950038 -0.000348048 16 16 0.000838133 0.002972475 0.001949479 17 8 -0.000366662 0.001769229 -0.003361532 18 1 -0.000889296 -0.001227746 0.002226162 19 1 -0.000945428 -0.000560559 0.002362072 ------------------------------------------------------------------- Cartesian Forces: Max 0.007039663 RMS 0.002141691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005918836 RMS 0.001753240 Search for a saddle point. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06227 -0.00168 0.00576 0.00843 0.01084 Eigenvalues --- 0.01437 0.01589 0.01798 0.02118 0.02271 Eigenvalues --- 0.02329 0.02478 0.02797 0.03037 0.03268 Eigenvalues --- 0.03658 0.05223 0.07012 0.07413 0.08385 Eigenvalues --- 0.08797 0.10351 0.10732 0.10939 0.11158 Eigenvalues --- 0.11205 0.12908 0.14747 0.14855 0.16409 Eigenvalues --- 0.17193 0.21396 0.24970 0.26260 0.26360 Eigenvalues --- 0.26957 0.27230 0.27549 0.27996 0.28071 Eigenvalues --- 0.32023 0.39596 0.40015 0.42893 0.45076 Eigenvalues --- 0.49527 0.55752 0.64879 0.69936 0.70989 Eigenvalues --- 0.77391 Eigenvectors required to have negative eigenvalues: R3 D1 D2 R12 D18 1 0.78642 0.23902 0.20838 0.19638 -0.14652 D19 R19 D11 D7 D20 1 0.14236 -0.12102 0.11951 0.11409 -0.10176 RFO step: Lambda0=8.438563506D-05 Lambda=-1.84801861D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09858048 RMS(Int)= 0.03865558 Iteration 2 RMS(Cart)= 0.08981637 RMS(Int)= 0.00559994 Iteration 3 RMS(Cart)= 0.00744176 RMS(Int)= 0.00144348 Iteration 4 RMS(Cart)= 0.00004918 RMS(Int)= 0.00144327 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00144327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58351 -0.00025 0.00000 -0.00825 -0.00825 2.57526 R2 2.05094 0.00085 0.00000 -0.00140 0.00069 2.05163 R3 4.01461 0.00138 0.00000 0.01394 0.01256 4.02717 R4 2.04504 -0.00026 0.00000 -0.00054 -0.00054 2.04450 R5 2.76267 0.00329 0.00000 0.01136 0.01131 2.77398 R6 2.75612 0.00143 0.00000 0.00520 0.00520 2.76132 R7 2.59818 -0.00475 0.00000 -0.02044 -0.02044 2.57774 R8 2.75709 0.00178 0.00000 0.00865 0.00861 2.76570 R9 2.04784 -0.00082 0.00000 -0.00895 -0.00895 2.03888 R10 2.04878 -0.00114 0.00000 -0.00270 -0.00270 2.04608 R11 2.06059 -0.00008 0.00000 0.00018 0.00018 2.06077 R12 4.14166 -0.00181 0.00000 0.04206 0.04236 4.18402 R13 2.55842 -0.00072 0.00000 -0.00361 -0.00357 2.55485 R14 2.55981 -0.00140 0.00000 -0.00495 -0.00494 2.55487 R15 2.05829 -0.00005 0.00000 0.00068 0.00068 2.05898 R16 2.73879 0.00008 0.00000 0.00426 0.00430 2.74308 R17 2.06027 -0.00006 0.00000 -0.00027 -0.00027 2.06000 R18 2.05582 -0.00005 0.00000 0.00029 0.00029 2.05611 R19 2.74858 -0.00474 0.00000 -0.02233 -0.02233 2.72626 R20 2.70015 -0.00364 0.00000 -0.01789 -0.01789 2.68226 A1 2.14370 0.00317 0.00000 0.02211 0.02168 2.16537 A2 1.69804 -0.00028 0.00000 -0.08948 -0.08834 1.60971 A3 2.15060 -0.00255 0.00000 0.00137 0.00155 2.15216 A4 1.97627 -0.00040 0.00000 -0.01751 -0.01795 1.95833 A5 1.77194 0.00132 0.00000 0.04968 0.04941 1.82135 A6 2.09166 0.00592 0.00000 0.00382 0.00390 2.09556 A7 2.11547 -0.00359 0.00000 0.00077 0.00084 2.11631 A8 2.05948 -0.00215 0.00000 -0.00357 -0.00375 2.05573 A9 2.11888 0.00192 0.00000 -0.00076 -0.00067 2.11821 A10 2.05130 -0.00002 0.00000 0.00056 0.00034 2.05163 A11 2.10900 -0.00203 0.00000 -0.00039 -0.00028 2.10872 A12 2.10992 0.00106 0.00000 0.02265 0.02142 2.13135 A13 2.14771 0.00035 0.00000 0.00815 0.00692 2.15463 A14 1.96729 -0.00057 0.00000 -0.00205 -0.00333 1.96397 A15 2.04231 -0.00064 0.00000 -0.00302 -0.00300 2.03931 A16 2.11962 0.00133 0.00000 0.00294 0.00286 2.12248 A17 2.12114 -0.00068 0.00000 0.00020 0.00023 2.12136 A18 2.11780 0.00064 0.00000 0.00224 0.00198 2.11978 A19 2.04415 -0.00017 0.00000 -0.00230 -0.00232 2.04183 A20 2.12114 -0.00046 0.00000 0.00040 0.00038 2.12152 A21 2.10998 -0.00019 0.00000 -0.00053 -0.00064 2.10934 A22 2.12051 0.00012 0.00000 0.00211 0.00212 2.12263 A23 2.05270 0.00008 0.00000 -0.00156 -0.00155 2.05114 A24 2.09858 0.00041 0.00000 0.00261 0.00257 2.10116 A25 2.12699 -0.00015 0.00000 0.00052 0.00053 2.12753 A26 2.05739 -0.00025 0.00000 -0.00309 -0.00307 2.05432 A27 2.09989 -0.00199 0.00000 0.00335 -0.00048 2.09941 A28 1.96834 -0.00193 0.00000 -0.13469 -0.12930 1.83904 A29 2.25707 0.00229 0.00000 0.06615 0.06615 2.32322 D1 -0.33468 -0.00092 0.00000 0.06973 0.07062 -0.26406 D2 3.00546 -0.00178 0.00000 0.06410 0.06501 3.07047 D3 1.08715 -0.00300 0.00000 0.03229 0.03123 1.11838 D4 -1.85590 -0.00386 0.00000 0.02666 0.02562 -1.83028 D5 2.98848 -0.00247 0.00000 0.02891 0.02906 3.01753 D6 0.04543 -0.00333 0.00000 0.02329 0.02344 0.06888 D7 -0.68980 -0.00349 0.00000 -0.34493 -0.34545 -1.03525 D8 -2.89138 -0.00108 0.00000 -0.33070 -0.33002 3.06178 D9 -0.05264 -0.00187 0.00000 0.02640 0.02637 -0.02626 D10 -3.09887 -0.00028 0.00000 0.03345 0.03341 -3.06545 D11 2.89671 -0.00124 0.00000 0.03230 0.03227 2.92898 D12 -0.14952 0.00035 0.00000 0.03936 0.03931 -0.11021 D13 -0.06459 0.00063 0.00000 -0.01172 -0.01174 -0.07633 D14 3.06061 0.00154 0.00000 -0.00366 -0.00371 3.05691 D15 -3.01118 -0.00111 0.00000 -0.01805 -0.01806 -3.02924 D16 0.11402 -0.00020 0.00000 -0.00999 -0.01003 0.10400 D17 -3.06535 0.00128 0.00000 -0.03224 -0.03210 -3.09745 D18 0.46274 -0.00130 0.00000 -0.12364 -0.12378 0.33896 D19 -0.02226 -0.00025 0.00000 -0.03948 -0.03934 -0.06160 D20 -2.77735 -0.00282 0.00000 -0.13088 -0.13102 -2.90837 D21 0.08549 -0.00012 0.00000 -0.04607 -0.04611 0.03939 D22 -3.04139 -0.00073 0.00000 -0.07273 -0.07272 -3.11411 D23 -2.96131 0.00124 0.00000 -0.03903 -0.03908 -3.00039 D24 0.19499 0.00062 0.00000 -0.06569 -0.06570 0.12930 D25 -0.00732 -0.00004 0.00000 -0.01481 -0.01481 -0.02213 D26 -3.12575 -0.00052 0.00000 -0.01678 -0.01677 3.14066 D27 3.11715 0.00092 0.00000 -0.00641 -0.00643 3.11071 D28 -0.00129 0.00044 0.00000 -0.00838 -0.00839 -0.00968 D29 0.02159 0.00004 0.00000 0.02262 0.02263 0.04422 D30 -3.11851 -0.00027 0.00000 0.00819 0.00819 -3.11032 D31 -3.13536 0.00069 0.00000 0.05044 0.05044 -3.08492 D32 0.00772 0.00038 0.00000 0.03601 0.03601 0.04373 D33 -0.06340 0.00000 0.00000 0.00858 0.00861 -0.05478 D34 3.05595 0.00046 0.00000 0.01051 0.01053 3.06648 D35 3.07676 0.00030 0.00000 0.02247 0.02248 3.09924 D36 -0.08708 0.00075 0.00000 0.02441 0.02440 -0.06268 D37 1.77423 -0.00072 0.00000 0.42972 0.43746 2.21170 D38 2.32419 -0.00092 0.00000 0.36574 0.35800 2.68219 Item Value Threshold Converged? Maximum Force 0.005919 0.000450 NO RMS Force 0.001753 0.000300 NO Maximum Displacement 0.765477 0.001800 NO RMS Displacement 0.139857 0.001200 NO Predicted change in Energy=-1.467223D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172841 1.945256 -0.736852 2 6 0 0.769958 1.008960 -0.434160 3 6 0 0.590795 -0.382020 -0.867624 4 6 0 -0.523507 -0.775412 -1.549010 5 1 0 1.896090 2.308997 0.909436 6 1 0 -0.951610 1.805874 -1.480344 7 6 0 1.843986 1.293726 0.514817 8 6 0 1.586728 -1.361059 -0.429946 9 1 0 -0.686331 -1.801979 -1.838392 10 6 0 2.609923 -1.011913 0.381853 11 6 0 2.725695 0.341463 0.893757 12 1 0 1.459521 -2.385466 -0.778595 13 1 0 3.369338 -1.732296 0.686274 14 1 0 3.527655 0.548518 1.599330 15 8 0 -1.649048 0.961134 0.443763 16 16 0 -2.028164 -0.399283 0.149073 17 8 0 -2.091778 -1.580244 0.933904 18 1 0 -0.151449 2.956066 -0.351732 19 1 0 -1.176957 -0.088409 -2.071844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362770 0.000000 3 C 2.452847 1.467929 0.000000 4 C 2.860875 2.469803 1.364080 0.000000 5 H 2.668903 2.182548 3.478981 4.627308 0.000000 6 H 1.085674 2.166418 2.746146 2.617446 3.751476 7 C 2.461454 1.461227 2.507938 3.761082 1.090510 8 C 3.757924 2.506815 1.463544 2.459346 3.919050 9 H 3.939395 3.463239 2.142364 1.078931 5.578492 10 C 4.211903 2.852241 2.456590 3.688164 3.437491 11 C 3.692228 2.456384 2.860715 4.215666 2.135341 12 H 4.628337 3.480842 2.185499 2.667998 5.007796 13 H 5.300633 3.940384 3.458055 4.589811 4.307239 14 H 4.593723 3.457163 3.946759 5.298750 2.497448 15 O 2.131088 2.573835 2.922447 2.872904 3.821202 16 S 3.118325 3.186346 2.809434 2.299772 4.828323 17 O 4.347746 4.094522 3.446367 3.045010 5.570447 18 H 1.081902 2.155692 3.458308 3.936475 2.490313 19 H 2.631777 2.770687 2.159005 1.082740 4.907056 6 7 8 9 10 6 H 0.000000 7 C 3.472508 0.000000 8 C 4.192369 2.829601 0.000000 9 H 3.635268 4.639341 2.710153 0.000000 10 C 4.908382 2.433169 1.351979 4.052034 0.000000 11 C 4.615563 1.351967 2.438855 4.868357 1.451577 12 H 4.886035 3.918824 1.089564 2.463393 2.134646 13 H 5.990281 3.393067 2.135757 4.777786 1.090107 14 H 5.579350 2.136878 3.395826 5.924562 2.181611 15 O 2.214089 3.509551 4.077523 3.710775 4.694208 16 S 2.945622 4.241886 3.785198 2.778145 4.684160 17 O 4.312119 4.891378 3.929318 3.116099 4.767993 18 H 1.799156 2.737890 4.654562 5.013507 4.889600 19 H 1.997239 4.210369 3.457373 1.797648 4.605861 11 12 13 14 15 11 C 0.000000 12 H 3.440363 0.000000 13 H 2.181238 2.493967 0.000000 14 H 1.088046 4.305806 2.461878 0.000000 15 O 4.441269 4.728329 5.700665 5.320136 0.000000 16 S 4.868515 4.119398 5.585565 5.819682 1.442673 17 O 5.186773 4.024023 5.468842 6.045862 2.625805 18 H 4.082322 5.595481 5.954338 4.810275 2.618276 19 H 4.920394 3.728268 5.565823 6.001381 2.766349 16 17 18 19 16 S 0.000000 17 O 1.419392 0.000000 18 H 3.877014 5.098612 0.000000 19 H 2.398681 3.478072 3.644075 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 0.007229 2.014722 0.633244 2 6 0 -0.842517 0.974808 0.401611 3 6 0 -0.497325 -0.374395 0.865626 4 6 0 0.681089 -0.625394 1.505199 5 1 0 -2.158143 2.103658 -0.924414 6 1 0 0.827933 1.982908 1.343260 7 6 0 -1.980938 1.113196 -0.503943 8 6 0 -1.401146 -1.466870 0.502902 9 1 0 0.964917 -1.618921 1.815746 10 6 0 -2.489993 -1.254586 -0.269880 11 6 0 -2.771605 0.061312 -0.814106 12 1 0 -1.150357 -2.460032 0.874228 13 1 0 -3.180689 -2.060652 -0.517934 14 1 0 -3.620921 0.159203 -1.487102 15 8 0 1.527418 1.152852 -0.586486 16 16 0 2.061952 -0.149529 -0.271236 17 8 0 2.217117 -1.342645 -1.024278 18 1 0 -0.138579 3.004301 0.220952 19 1 0 1.279560 0.143595 1.977233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6694276 0.7967933 0.6769668 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 340.6230240761 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_EXO_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999159 -0.006250 0.006624 -0.039991 Ang= -4.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.158916851086E-02 A.U. after 17 cycles NFock= 16 Conv=0.71D-08 -V/T= 1.0000 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 0.003937033 0.003523451 -0.002545905 2 6 -0.002891336 -0.003373173 0.002904507 3 6 0.007291757 0.001534295 0.001974464 4 6 -0.003616256 -0.001767715 -0.003870328 5 1 0.000443601 0.000126861 -0.000530838 6 1 0.001501334 0.000583638 -0.000537799 7 6 0.001423465 0.001296606 -0.002470197 8 6 -0.001284123 0.000511531 -0.000387103 9 1 0.000283850 -0.002388120 -0.000795472 10 6 0.000602483 0.000481129 0.000758020 11 6 0.000386619 -0.000486733 -0.000083566 12 1 0.000527393 0.000247044 -0.000736774 13 1 -0.000305185 -0.000103448 0.000411525 14 1 0.000138534 0.000048583 -0.000238362 15 8 -0.005942605 0.001383396 -0.000024290 16 16 -0.006732103 0.000476358 0.008764483 17 8 0.001780273 -0.002187370 0.001209189 18 1 -0.000280110 -0.000923819 0.002947392 19 1 0.002735377 0.001017485 -0.006748945 ------------------------------------------------------------------- Cartesian Forces: Max 0.008764483 RMS 0.002683052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.020179082 RMS 0.005168251 Search for a saddle point. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06465 -0.00017 0.00571 0.00844 0.01083 Eigenvalues --- 0.01526 0.01632 0.01807 0.02118 0.02272 Eigenvalues --- 0.02317 0.02471 0.02802 0.03042 0.03354 Eigenvalues --- 0.03660 0.05204 0.07009 0.07453 0.08360 Eigenvalues --- 0.08752 0.10351 0.10731 0.10938 0.11159 Eigenvalues --- 0.11205 0.12953 0.14748 0.14870 0.16420 Eigenvalues --- 0.17327 0.21925 0.25104 0.26261 0.26373 Eigenvalues --- 0.26965 0.27225 0.27555 0.28009 0.28072 Eigenvalues --- 0.32151 0.39714 0.40059 0.43014 0.45080 Eigenvalues --- 0.49605 0.55949 0.64886 0.69945 0.71009 Eigenvalues --- 0.77699 Eigenvectors required to have negative eigenvalues: R3 D1 D2 R12 D18 1 -0.76428 -0.25854 -0.22725 -0.21515 0.17725 D11 D20 D19 R19 D9 1 -0.13520 0.13132 -0.12999 0.12466 -0.10828 RFO step: Lambda0=3.137072706D-03 Lambda=-8.21977394D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.793 Iteration 1 RMS(Cart)= 0.12404817 RMS(Int)= 0.00854933 Iteration 2 RMS(Cart)= 0.01476133 RMS(Int)= 0.00131058 Iteration 3 RMS(Cart)= 0.00012229 RMS(Int)= 0.00130868 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00130868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57526 0.00375 0.00000 0.02113 0.02113 2.59639 R2 2.05163 0.00012 0.00000 0.00110 0.00321 2.05484 R3 4.02717 0.00904 0.00000 -0.24453 -0.24425 3.78293 R4 2.04450 0.00018 0.00000 0.00449 0.00449 2.04899 R5 2.77398 0.00368 0.00000 -0.01564 -0.01621 2.75778 R6 2.76132 0.00037 0.00000 -0.01190 -0.01212 2.74919 R7 2.57774 0.00709 0.00000 0.02051 0.02051 2.59824 R8 2.76570 -0.00025 0.00000 -0.00635 -0.00667 2.75903 R9 2.03888 0.00244 0.00000 0.00739 0.00739 2.04627 R10 2.04608 0.00225 0.00000 0.00104 0.00104 2.04712 R11 2.06077 -0.00005 0.00000 -0.00110 -0.00110 2.05966 R12 4.18402 0.00357 0.00000 0.04096 0.03968 4.22370 R13 2.55485 -0.00028 0.00000 0.00571 0.00605 2.56090 R14 2.55487 0.00055 0.00000 0.00535 0.00559 2.56046 R15 2.05898 -0.00006 0.00000 0.00006 0.00006 2.05904 R16 2.74308 -0.00141 0.00000 -0.00727 -0.00670 2.73639 R17 2.06000 -0.00003 0.00000 -0.00003 -0.00003 2.05997 R18 2.05611 -0.00004 0.00000 -0.00119 -0.00119 2.05492 R19 2.72626 0.00088 0.00000 0.01558 0.01558 2.74184 R20 2.68226 0.00241 0.00000 0.00242 0.00242 2.68468 A1 2.16537 -0.00202 0.00000 -0.00684 -0.00699 2.15839 A2 1.60971 0.02018 0.00000 0.01871 0.01784 1.62755 A3 2.15216 -0.00189 0.00000 -0.00888 -0.00986 2.14230 A4 1.95833 0.00353 0.00000 0.01236 0.01299 1.97131 A5 1.82135 -0.01765 0.00000 -0.12394 -0.12450 1.69685 A6 2.09556 0.00963 0.00000 -0.01461 -0.01382 2.08174 A7 2.11631 -0.00887 0.00000 0.00268 0.00353 2.11984 A8 2.05573 -0.00023 0.00000 0.02106 0.01811 2.07384 A9 2.11821 0.00574 0.00000 0.00368 0.00503 2.12324 A10 2.05163 -0.00186 0.00000 -0.00518 -0.00782 2.04381 A11 2.10872 -0.00353 0.00000 0.00084 0.00211 2.11083 A12 2.13135 -0.00088 0.00000 -0.00576 -0.00670 2.12465 A13 2.15463 -0.00079 0.00000 -0.00560 -0.00654 2.14809 A14 1.96397 0.00020 0.00000 -0.00822 -0.00922 1.95475 A15 2.03931 -0.00057 0.00000 0.00540 0.00618 2.04549 A16 2.12248 0.00120 0.00000 -0.00417 -0.00577 2.11671 A17 2.12136 -0.00064 0.00000 -0.00116 -0.00038 2.12099 A18 2.11978 0.00162 0.00000 0.00316 0.00136 2.12114 A19 2.04183 -0.00084 0.00000 0.00064 0.00146 2.04329 A20 2.12152 -0.00076 0.00000 -0.00361 -0.00278 2.11874 A21 2.10934 0.00016 0.00000 0.00327 0.00236 2.11170 A22 2.12263 -0.00007 0.00000 -0.00413 -0.00369 2.11894 A23 2.05114 -0.00008 0.00000 0.00094 0.00139 2.05253 A24 2.10116 -0.00041 0.00000 -0.00316 -0.00397 2.09719 A25 2.12753 0.00020 0.00000 -0.00043 -0.00004 2.12748 A26 2.05432 0.00021 0.00000 0.00375 0.00414 2.05845 A27 2.09941 0.01583 0.00000 0.01402 0.00861 2.10801 A28 1.83904 0.01310 0.00000 -0.07602 -0.06979 1.76926 A29 2.32322 -0.00110 0.00000 0.00607 0.00607 2.32929 D1 -0.26406 0.00349 0.00000 -0.10921 -0.10979 -0.37385 D2 3.07047 0.00019 0.00000 -0.16743 -0.16755 2.90292 D3 1.11838 0.01467 0.00000 0.06280 0.06274 1.18112 D4 -1.83028 0.01138 0.00000 0.00458 0.00499 -1.82529 D5 3.01753 0.00681 0.00000 -0.07821 -0.07827 2.93927 D6 0.06888 0.00352 0.00000 -0.13643 -0.13602 -0.06715 D7 -1.03525 0.00218 0.00000 -0.19397 -0.19318 -1.22843 D8 3.06178 0.00133 0.00000 -0.16262 -0.16415 2.89763 D9 -0.02626 0.00579 0.00000 0.09601 0.09613 0.06986 D10 -3.06545 0.00221 0.00000 0.10333 0.10329 -2.96217 D11 2.92898 0.00797 0.00000 0.15041 0.15088 3.07986 D12 -0.11021 0.00440 0.00000 0.15773 0.15804 0.04783 D13 -0.07633 0.00138 0.00000 -0.05853 -0.05828 -0.13461 D14 3.05691 0.00003 0.00000 -0.04909 -0.04865 3.00826 D15 -3.02924 -0.00293 0.00000 -0.11170 -0.11238 3.14157 D16 0.10400 -0.00427 0.00000 -0.10227 -0.10275 0.00125 D17 -3.09745 -0.00229 0.00000 0.03846 0.03866 -3.05880 D18 0.33896 0.00408 0.00000 0.12467 0.12457 0.46353 D19 -0.06160 0.00152 0.00000 0.03056 0.03066 -0.03094 D20 -2.90837 0.00789 0.00000 0.11677 0.11657 -2.79180 D21 0.03939 -0.00154 0.00000 -0.10778 -0.10720 -0.06781 D22 -3.11411 0.00031 0.00000 -0.08909 -0.08869 3.08038 D23 -3.00039 -0.00566 0.00000 -0.10068 -0.10027 -3.10066 D24 0.12930 -0.00382 0.00000 -0.08199 -0.08177 0.04752 D25 -0.02213 0.00131 0.00000 -0.01118 -0.01164 -0.03377 D26 3.14066 0.00125 0.00000 -0.02008 -0.02038 3.12028 D27 3.11071 -0.00010 0.00000 -0.00128 -0.00156 3.10915 D28 -0.00968 -0.00016 0.00000 -0.01018 -0.01030 -0.01998 D29 0.04422 -0.00154 0.00000 -0.00673 -0.00650 0.03772 D30 -3.11032 0.00038 0.00000 0.00040 0.00028 -3.11004 D31 -3.08492 -0.00347 0.00000 -0.02630 -0.02583 -3.11075 D32 0.04373 -0.00155 0.00000 -0.01917 -0.01905 0.02467 D33 -0.05478 0.00168 0.00000 0.06977 0.06951 0.01473 D34 3.06648 0.00174 0.00000 0.07825 0.07787 -3.13884 D35 3.09924 -0.00016 0.00000 0.06296 0.06302 -3.12092 D36 -0.06268 -0.00010 0.00000 0.07145 0.07138 0.00870 D37 2.21170 -0.00200 0.00000 0.20466 0.20859 2.42029 D38 2.68219 -0.00163 0.00000 0.15027 0.14634 2.82853 Item Value Threshold Converged? Maximum Force 0.020179 0.000450 NO RMS Force 0.005168 0.000300 NO Maximum Displacement 0.538903 0.001800 NO RMS Displacement 0.121446 0.001200 NO Predicted change in Energy=-2.992136D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246492 1.888387 -0.648585 2 6 0 0.754134 0.981232 -0.396469 3 6 0 0.610227 -0.390700 -0.872706 4 6 0 -0.463934 -0.780010 -1.637595 5 1 0 1.955725 2.340265 0.813123 6 1 0 -0.977704 1.773428 -1.445137 7 6 0 1.873735 1.307972 0.473135 8 6 0 1.579888 -1.368398 -0.387415 9 1 0 -0.611700 -1.812575 -1.928308 10 6 0 2.616439 -1.004808 0.405816 11 6 0 2.776125 0.366673 0.842097 12 1 0 1.437404 -2.403539 -0.696288 13 1 0 3.355667 -1.731450 0.743197 14 1 0 3.627450 0.603961 1.475674 15 8 0 -1.547290 0.960732 0.557540 16 16 0 -2.107805 -0.327407 0.194651 17 8 0 -2.376953 -1.516445 0.924076 18 1 0 -0.289392 2.861638 -0.172561 19 1 0 -1.017518 -0.097043 -2.270538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373952 0.000000 3 C 2.445084 1.459352 0.000000 4 C 2.854078 2.475087 1.374932 0.000000 5 H 2.681519 2.180345 3.480022 4.647244 0.000000 6 H 1.087373 2.174061 2.744567 2.611713 3.745136 7 C 2.467894 1.454811 2.508631 3.778828 1.089928 8 C 3.743064 2.490525 1.460015 2.467055 3.916214 9 H 3.932962 3.466611 2.151541 1.082839 5.599393 10 C 4.204606 2.838343 2.456956 3.703344 3.433941 11 C 3.697832 2.449526 2.864486 4.238129 2.137513 12 H 4.610684 3.466039 2.183315 2.671515 5.005063 13 H 5.292998 3.927525 3.456327 4.600300 4.306227 14 H 4.601049 3.450101 3.950680 5.324212 2.499678 15 O 2.001838 2.491407 2.920078 3.003741 3.773532 16 S 3.014179 3.201976 2.920780 2.502856 4.900128 17 O 4.313352 4.217338 3.663192 3.280874 5.801605 18 H 1.084278 2.162177 3.446335 3.929172 2.506782 19 H 2.677152 2.795275 2.165577 1.083290 4.928449 6 7 8 9 10 6 H 0.000000 7 C 3.468014 0.000000 8 C 4.187019 2.826633 0.000000 9 H 3.636871 4.656408 2.715641 0.000000 10 C 4.905352 2.430040 1.354936 4.064665 0.000000 11 C 4.615369 1.355170 2.439909 4.888929 1.448033 12 H 4.882681 3.915769 1.089596 2.462913 2.135697 13 H 5.987577 3.392218 2.136231 4.783673 1.090089 14 H 5.577296 2.139213 3.399090 5.949549 2.180568 15 O 2.235088 3.439639 4.012111 3.840053 4.606844 16 S 2.894744 4.313314 3.875764 2.991824 4.777232 17 O 4.288862 5.123381 4.171154 3.367478 5.046220 18 H 1.810366 2.740423 4.629642 5.003479 4.871117 19 H 2.044879 4.226246 3.450944 1.795790 4.603537 11 12 13 14 15 11 C 0.000000 12 H 3.439895 0.000000 13 H 2.178938 2.490693 0.000000 14 H 1.087418 4.307989 2.462627 0.000000 15 O 4.373306 4.668919 5.596544 5.267655 0.000000 16 S 4.975310 4.203880 5.667607 5.949926 1.450919 17 O 5.486991 4.238141 5.739502 6.391654 2.638010 18 H 4.080659 5.565807 5.934773 4.812010 2.393491 19 H 4.929022 3.718176 5.556855 6.008430 3.065546 16 17 18 19 16 S 0.000000 17 O 1.420674 0.000000 18 H 3.689374 4.972740 0.000000 19 H 2.705356 3.750776 3.699387 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 0.058593 1.908538 0.681154 2 6 0 -0.850712 0.912321 0.419502 3 6 0 -0.559569 -0.451000 0.851129 4 6 0 0.564048 -0.751216 1.584474 5 1 0 -2.207948 2.176647 -0.726486 6 1 0 0.814129 1.845545 1.460627 7 6 0 -2.015417 1.148696 -0.419583 8 6 0 -1.435841 -1.507600 0.353747 9 1 0 0.821006 -1.771380 1.840948 10 6 0 -2.520050 -1.228347 -0.409378 11 6 0 -2.826009 0.131791 -0.800804 12 1 0 -1.183499 -2.531375 0.628385 13 1 0 -3.189285 -2.016171 -0.755427 14 1 0 -3.709930 0.299641 -1.411532 15 8 0 1.420675 1.151995 -0.575720 16 16 0 2.115421 -0.082609 -0.262278 17 8 0 2.487569 -1.217060 -1.032239 18 1 0 -0.006609 2.894287 0.234269 19 1 0 1.059187 -0.034024 2.227894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6962029 0.7574832 0.6571127 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 338.9591384618 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_EXO_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999473 -0.030622 0.009824 -0.004446 Ang= -3.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.682221749003E-03 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 1.0000 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 0.006219565 0.002125811 0.001111058 2 6 -0.002676598 0.004107286 -0.004831338 3 6 -0.008068740 -0.004319937 -0.004787874 4 6 0.007341290 0.001167650 0.001658825 5 1 0.000182496 0.000020578 -0.000248692 6 1 0.001365492 0.000162199 0.001358355 7 6 0.001497998 -0.000879320 0.000900299 8 6 0.001326786 -0.001204214 0.001457353 9 1 -0.000707249 0.001298266 0.002116282 10 6 -0.000834998 -0.001377122 -0.001042622 11 6 -0.000586696 0.001529990 0.000025736 12 1 0.000441282 0.000258088 -0.000461821 13 1 -0.000139516 0.000022529 0.000154838 14 1 -0.000071528 -0.000025141 0.000038771 15 8 -0.011669002 -0.003486876 -0.001648710 16 16 0.003380301 0.000428696 0.001973270 17 8 0.003038301 0.001662863 -0.002509663 18 1 0.001342955 -0.000489150 0.000202258 19 1 -0.001382141 -0.001002195 0.004533674 ------------------------------------------------------------------- Cartesian Forces: Max 0.011669002 RMS 0.002942299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009139738 RMS 0.002758884 Search for a saddle point. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06685 0.00024 0.00826 0.00877 0.01085 Eigenvalues --- 0.01480 0.01635 0.01864 0.02207 0.02287 Eigenvalues --- 0.02356 0.02500 0.02800 0.03046 0.03382 Eigenvalues --- 0.03666 0.05227 0.07143 0.07473 0.08476 Eigenvalues --- 0.08800 0.10352 0.10738 0.10940 0.11161 Eigenvalues --- 0.11207 0.13068 0.14752 0.14867 0.16427 Eigenvalues --- 0.17441 0.22509 0.25130 0.26261 0.26393 Eigenvalues --- 0.26980 0.27223 0.27563 0.28035 0.28079 Eigenvalues --- 0.32322 0.39844 0.40276 0.43246 0.45090 Eigenvalues --- 0.49750 0.56385 0.64886 0.70010 0.71039 Eigenvalues --- 0.78324 Eigenvectors required to have negative eigenvalues: R3 D1 D2 R12 D18 1 -0.75965 -0.27596 -0.24788 -0.22017 0.18082 D20 D19 R19 D11 D9 1 0.12998 -0.12689 0.12472 -0.12471 -0.09957 RFO step: Lambda0=5.256104428D-05 Lambda=-7.23453160D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09225087 RMS(Int)= 0.01432382 Iteration 2 RMS(Cart)= 0.03489679 RMS(Int)= 0.00170080 Iteration 3 RMS(Cart)= 0.00165010 RMS(Int)= 0.00143060 Iteration 4 RMS(Cart)= 0.00000390 RMS(Int)= 0.00143060 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00143060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59639 -0.00250 0.00000 -0.00404 -0.00404 2.59235 R2 2.05484 -0.00144 0.00000 -0.00920 -0.00669 2.04815 R3 3.78293 0.00519 0.00000 0.09309 0.09280 3.87573 R4 2.04899 -0.00040 0.00000 -0.00130 -0.00130 2.04769 R5 2.75778 0.00267 0.00000 0.00007 0.00008 2.75785 R6 2.74919 0.00107 0.00000 0.00525 0.00525 2.75445 R7 2.59824 -0.00914 0.00000 -0.00077 -0.00077 2.59747 R8 2.75903 0.00131 0.00000 0.00131 0.00132 2.76034 R9 2.04627 -0.00171 0.00000 0.00009 0.00009 2.04636 R10 2.04712 -0.00257 0.00000 -0.00226 -0.00226 2.04486 R11 2.05966 -0.00004 0.00000 0.00043 0.00043 2.06010 R12 4.22370 -0.00243 0.00000 -0.08746 -0.08844 4.13527 R13 2.56090 -0.00059 0.00000 -0.00161 -0.00162 2.55928 R14 2.56046 -0.00130 0.00000 -0.00108 -0.00108 2.55938 R15 2.05904 -0.00017 0.00000 -0.00005 -0.00005 2.05899 R16 2.73639 0.00117 0.00000 0.00001 0.00001 2.73639 R17 2.05997 -0.00006 0.00000 -0.00009 -0.00009 2.05988 R18 2.05492 -0.00004 0.00000 0.00036 0.00036 2.05528 R19 2.74184 -0.00420 0.00000 0.00386 0.00386 2.74570 R20 2.68468 -0.00326 0.00000 0.00419 0.00419 2.68887 A1 2.15839 0.00054 0.00000 0.00118 0.00106 2.15944 A2 1.62755 -0.00268 0.00000 0.07777 0.07733 1.70487 A3 2.14230 0.00125 0.00000 -0.00022 -0.00111 2.14120 A4 1.97131 -0.00177 0.00000 -0.00248 -0.00156 1.96976 A5 1.69685 0.00622 0.00000 0.01332 0.01277 1.70963 A6 2.08174 -0.00068 0.00000 0.01946 0.01948 2.10122 A7 2.11984 0.00205 0.00000 -0.00901 -0.00901 2.11083 A8 2.07384 -0.00148 0.00000 -0.00954 -0.00957 2.06426 A9 2.12324 -0.00040 0.00000 0.00092 0.00085 2.12409 A10 2.04381 0.00067 0.00000 0.00488 0.00477 2.04859 A11 2.11083 -0.00048 0.00000 -0.00792 -0.00796 2.10286 A12 2.12465 0.00015 0.00000 -0.00656 -0.00660 2.11805 A13 2.14809 0.00097 0.00000 -0.00313 -0.00316 2.14493 A14 1.95475 0.00040 0.00000 0.00523 0.00519 1.95994 A15 2.04549 -0.00018 0.00000 -0.00284 -0.00286 2.04263 A16 2.11671 0.00039 0.00000 0.00558 0.00551 2.12222 A17 2.12099 -0.00022 0.00000 -0.00276 -0.00278 2.11821 A18 2.12114 -0.00024 0.00000 0.00089 0.00085 2.12199 A19 2.04329 0.00017 0.00000 -0.00013 -0.00011 2.04318 A20 2.11874 0.00007 0.00000 -0.00076 -0.00074 2.11800 A21 2.11170 0.00005 0.00000 -0.00286 -0.00290 2.10880 A22 2.11894 0.00000 0.00000 0.00153 0.00155 2.12049 A23 2.05253 -0.00005 0.00000 0.00130 0.00132 2.05385 A24 2.09719 0.00066 0.00000 0.00032 0.00027 2.09745 A25 2.12748 -0.00033 0.00000 -0.00023 -0.00022 2.12726 A26 2.05845 -0.00033 0.00000 0.00000 0.00001 2.05847 A27 2.10801 -0.00905 0.00000 -0.02434 -0.02948 2.07854 A28 1.76926 -0.00582 0.00000 0.06762 0.07448 1.84374 A29 2.32929 0.00080 0.00000 -0.02543 -0.02543 2.30386 D1 -0.37385 -0.00262 0.00000 -0.07511 -0.07518 -0.44903 D2 2.90292 -0.00156 0.00000 -0.08237 -0.08244 2.82047 D3 1.18112 -0.00851 0.00000 -0.13103 -0.13106 1.05006 D4 -1.82529 -0.00745 0.00000 -0.13829 -0.13832 -1.96361 D5 2.93927 -0.00259 0.00000 -0.06331 -0.06320 2.87606 D6 -0.06715 -0.00153 0.00000 -0.07057 -0.07047 -0.13762 D7 -1.22843 0.00652 0.00000 0.28148 0.28217 -0.94627 D8 2.89763 0.00481 0.00000 0.26490 0.26320 -3.12235 D9 0.06986 -0.00305 0.00000 -0.00458 -0.00469 0.06517 D10 -2.96217 -0.00097 0.00000 0.01774 0.01771 -2.94445 D11 3.07986 -0.00380 0.00000 0.00245 0.00235 3.08221 D12 0.04783 -0.00173 0.00000 0.02477 0.02475 0.07258 D13 -0.13461 -0.00030 0.00000 -0.02544 -0.02549 -0.16011 D14 3.00826 0.00050 0.00000 -0.00985 -0.00994 2.99832 D15 3.14157 0.00069 0.00000 -0.03485 -0.03481 3.10676 D16 0.00125 0.00150 0.00000 -0.01926 -0.01925 -0.01800 D17 -3.05880 0.00266 0.00000 0.01933 0.01930 -3.03949 D18 0.46353 -0.00241 0.00000 0.03296 0.03292 0.49645 D19 -0.03094 0.00058 0.00000 -0.00302 -0.00298 -0.03392 D20 -2.79180 -0.00450 0.00000 0.01061 0.01064 -2.78116 D21 -0.06781 0.00083 0.00000 -0.00933 -0.00940 -0.07721 D22 3.08038 0.00023 0.00000 -0.01028 -0.01032 3.07006 D23 -3.10066 0.00288 0.00000 0.01223 0.01214 -3.08852 D24 0.04752 0.00228 0.00000 0.01129 0.01123 0.05875 D25 -0.03377 -0.00030 0.00000 -0.00272 -0.00269 -0.03646 D26 3.12028 -0.00048 0.00000 -0.01169 -0.01166 3.10862 D27 3.10915 0.00055 0.00000 0.01355 0.01354 3.12269 D28 -0.01998 0.00036 0.00000 0.00458 0.00457 -0.01542 D29 0.03772 0.00035 0.00000 -0.01297 -0.01300 0.02472 D30 -3.11004 -0.00037 0.00000 -0.01688 -0.01688 -3.12692 D31 -3.11075 0.00098 0.00000 -0.01198 -0.01204 -3.12279 D32 0.02467 0.00026 0.00000 -0.01589 -0.01592 0.00876 D33 0.01473 -0.00066 0.00000 0.01929 0.01932 0.03404 D34 -3.13884 -0.00048 0.00000 0.02791 0.02794 -3.11090 D35 -3.12092 0.00003 0.00000 0.02306 0.02305 -3.09788 D36 0.00870 0.00021 0.00000 0.03168 0.03167 0.04037 D37 2.42029 -0.00350 0.00000 -0.23803 -0.23127 2.18902 D38 2.82853 -0.00187 0.00000 -0.13694 -0.14370 2.68483 Item Value Threshold Converged? Maximum Force 0.009140 0.000450 NO RMS Force 0.002759 0.000300 NO Maximum Displacement 0.429423 0.001800 NO RMS Displacement 0.090922 0.001200 NO Predicted change in Energy=-4.731506D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235460 1.921003 -0.610025 2 6 0 0.749938 0.993995 -0.383051 3 6 0 0.591364 -0.380662 -0.846732 4 6 0 -0.500547 -0.772941 -1.583730 5 1 0 2.015399 2.350661 0.763926 6 1 0 -0.944038 1.858115 -1.427742 7 6 0 1.898328 1.311278 0.456653 8 6 0 1.549556 -1.369042 -0.358213 9 1 0 -0.660191 -1.811569 -1.845281 10 6 0 2.599442 -1.014576 0.420502 11 6 0 2.792628 0.362735 0.823621 12 1 0 1.386244 -2.405392 -0.652266 13 1 0 3.321256 -1.751341 0.773138 14 1 0 3.667374 0.599857 1.424853 15 8 0 -1.743191 0.973056 0.407095 16 16 0 -2.066854 -0.402620 0.069672 17 8 0 -2.149712 -1.582684 0.860366 18 1 0 -0.276946 2.870292 -0.089163 19 1 0 -1.046586 -0.098251 -2.229917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371812 0.000000 3 C 2.457098 1.459394 0.000000 4 C 2.876752 2.475360 1.374524 0.000000 5 H 2.671837 2.181167 3.475949 4.647403 0.000000 6 H 1.083836 2.169709 2.776177 2.672728 3.715411 7 C 2.462239 1.457591 2.503923 3.776471 1.090156 8 C 3.751545 2.494785 1.460712 2.461737 3.913105 9 H 3.954534 3.463779 2.147319 1.082886 5.593826 10 C 4.209070 2.846176 2.457663 3.699359 3.432763 11 C 3.694977 2.455021 2.861518 4.234395 2.135298 12 H 4.620541 3.468890 2.183846 2.663175 5.002147 13 H 5.296176 3.935139 3.457608 4.595462 4.304854 14 H 4.595462 3.454750 3.947577 5.320499 2.496230 15 O 2.050948 2.615427 2.975698 2.925073 4.018970 16 S 3.035657 3.176446 2.811832 2.307421 4.972659 17 O 4.254672 4.073492 3.445655 3.057620 5.729630 18 H 1.083590 2.159016 3.449141 3.944220 2.500524 19 H 2.712814 2.798467 2.162368 1.082092 4.933155 6 7 8 9 10 6 H 0.000000 7 C 3.453842 0.000000 8 C 4.216213 2.823077 0.000000 9 H 3.704253 4.647267 2.700034 0.000000 10 C 4.921850 2.429498 1.354364 4.048972 0.000000 11 C 4.611667 1.354315 2.437419 4.875714 1.448037 12 H 4.920272 3.912233 1.089568 2.442091 2.134725 13 H 6.005396 3.391831 2.136593 4.765676 1.090042 14 H 5.566475 2.138470 3.397211 5.936040 2.180732 15 O 2.188288 3.657528 4.112578 3.741687 4.775910 16 S 2.934943 4.337035 3.767689 2.762405 4.719310 17 O 4.304439 4.992458 3.900663 3.097029 4.803196 18 H 1.805909 2.731347 4.623900 5.015042 4.860613 19 H 2.116924 4.228114 3.443565 1.797972 4.599771 11 12 13 14 15 11 C 0.000000 12 H 3.437832 0.000000 13 H 2.179751 2.490749 0.000000 14 H 1.087607 4.306913 2.464277 0.000000 15 O 4.595611 4.725412 5.762374 5.518090 0.000000 16 S 4.976824 4.056621 5.598719 5.976860 1.452961 17 O 5.311567 3.932924 5.474263 6.238640 2.627265 18 H 4.067345 5.560227 5.920313 4.796330 2.448602 19 H 4.927085 3.705475 5.552395 6.005508 2.930322 16 17 18 19 16 S 0.000000 17 O 1.422890 0.000000 18 H 3.733758 4.923196 0.000000 19 H 2.534106 3.601427 3.739975 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 0.055974 1.977886 0.540402 2 6 0 -0.836542 0.949928 0.371321 3 6 0 -0.507265 -0.396396 0.828288 4 6 0 0.659547 -0.664841 1.503419 5 1 0 -2.300937 2.155598 -0.705432 6 1 0 0.811751 1.997031 1.317019 7 6 0 -2.057195 1.136986 -0.403008 8 6 0 -1.380853 -1.484622 0.396677 9 1 0 0.942923 -1.678564 1.757793 10 6 0 -2.504257 -1.249664 -0.322392 11 6 0 -2.864797 0.096126 -0.716947 12 1 0 -1.092263 -2.495428 0.683289 13 1 0 -3.162307 -2.061563 -0.632200 14 1 0 -3.791961 0.234390 -1.268434 15 8 0 1.596708 1.186702 -0.558031 16 16 0 2.082943 -0.144178 -0.236423 17 8 0 2.246378 -1.315216 -1.027988 18 1 0 -0.032710 2.921968 0.015987 19 1 0 1.166067 0.069105 2.116350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7144909 0.7825411 0.6598952 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 339.9912947618 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_EXO_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999742 0.019847 -0.010043 0.004670 Ang= 2.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.371284634718E-02 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9999 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 -0.000946824 0.001429538 0.001292175 2 6 0.001304825 -0.002365142 -0.001062265 3 6 0.002347669 0.001423539 0.002390208 4 6 -0.002880120 -0.000421606 0.001005487 5 1 -0.000151286 0.000000817 0.000182744 6 1 -0.000659767 -0.000420353 0.000211555 7 6 -0.000908219 -0.000033443 0.000104571 8 6 -0.000658321 0.000417847 -0.000688913 9 1 0.000449656 -0.000366413 -0.000518865 10 6 0.000127470 0.000472221 0.000611628 11 6 0.000271677 -0.000541248 -0.000312710 12 1 0.000213381 0.000015468 -0.000347558 13 1 0.000133120 0.000019634 -0.000158125 14 1 -0.000151815 -0.000060682 0.000308814 15 8 0.001659297 0.001334477 -0.004806903 16 16 -0.004617572 -0.000602636 0.002621216 17 8 0.002897917 -0.000871968 -0.000333113 18 1 0.001329244 -0.000011344 0.000251116 19 1 0.000239667 0.000581294 -0.000751062 ------------------------------------------------------------------- Cartesian Forces: Max 0.004806903 RMS 0.001380773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003442523 RMS 0.000790561 Search for a saddle point. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06723 -0.00016 0.00647 0.00847 0.01085 Eigenvalues --- 0.01615 0.01655 0.01921 0.02211 0.02298 Eigenvalues --- 0.02343 0.02593 0.02807 0.03048 0.03380 Eigenvalues --- 0.03665 0.05372 0.07349 0.07473 0.08496 Eigenvalues --- 0.08877 0.10352 0.10740 0.10940 0.11162 Eigenvalues --- 0.11208 0.13127 0.14750 0.14866 0.16420 Eigenvalues --- 0.17436 0.22539 0.25238 0.26260 0.26395 Eigenvalues --- 0.26982 0.27235 0.27564 0.28037 0.28080 Eigenvalues --- 0.32350 0.39846 0.40319 0.43261 0.45118 Eigenvalues --- 0.49770 0.56421 0.64880 0.70016 0.71037 Eigenvalues --- 0.78339 Eigenvectors required to have negative eigenvalues: R3 D1 D2 R12 D18 1 -0.75242 -0.27792 -0.25106 -0.22302 0.18333 D20 D19 R19 D11 D5 1 0.13174 -0.12662 0.12479 -0.12196 -0.10302 RFO step: Lambda0=8.395983314D-05 Lambda=-5.08715300D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.971 Iteration 1 RMS(Cart)= 0.14501715 RMS(Int)= 0.05015915 Iteration 2 RMS(Cart)= 0.04461863 RMS(Int)= 0.01815332 Iteration 3 RMS(Cart)= 0.02479033 RMS(Int)= 0.00140529 Iteration 4 RMS(Cart)= 0.00144909 RMS(Int)= 0.00070390 Iteration 5 RMS(Cart)= 0.00000432 RMS(Int)= 0.00070390 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59235 0.00095 0.00000 -0.00461 -0.00461 2.58774 R2 2.04815 0.00114 0.00000 0.00689 0.00681 2.05496 R3 3.87573 -0.00130 0.00000 0.11712 0.11714 3.99287 R4 2.04769 0.00006 0.00000 -0.00052 -0.00052 2.04717 R5 2.75785 -0.00208 0.00000 -0.00130 -0.00180 2.75606 R6 2.75445 -0.00052 0.00000 0.00382 0.00368 2.75812 R7 2.59747 0.00194 0.00000 0.00287 0.00287 2.60034 R8 2.76034 -0.00075 0.00000 -0.00239 -0.00271 2.75764 R9 2.04636 0.00041 0.00000 0.00050 0.00050 2.04686 R10 2.04486 0.00069 0.00000 0.00763 0.00763 2.05249 R11 2.06010 0.00004 0.00000 0.00023 0.00023 2.06033 R12 4.13527 -0.00027 0.00000 -0.03192 -0.03190 4.10337 R13 2.55928 0.00029 0.00000 -0.00125 -0.00092 2.55836 R14 2.55938 0.00038 0.00000 0.00006 0.00023 2.55961 R15 2.05899 0.00005 0.00000 0.00004 0.00004 2.05903 R16 2.73639 -0.00042 0.00000 0.00065 0.00115 2.73754 R17 2.05988 0.00002 0.00000 0.00007 0.00007 2.05995 R18 2.05528 0.00004 0.00000 0.00044 0.00044 2.05572 R19 2.74570 0.00125 0.00000 -0.00639 -0.00639 2.73931 R20 2.68887 0.00037 0.00000 0.00663 0.00663 2.69551 A1 2.15944 0.00027 0.00000 0.01293 0.01139 2.17084 A2 1.70487 -0.00160 0.00000 -0.05912 -0.05888 1.64600 A3 2.14120 -0.00059 0.00000 -0.01967 -0.01939 2.12180 A4 1.96976 0.00039 0.00000 0.01549 0.01527 1.98502 A5 1.70963 0.00124 0.00000 0.08797 0.08782 1.79745 A6 2.10122 -0.00047 0.00000 0.01093 0.01200 2.11322 A7 2.11083 0.00015 0.00000 -0.01098 -0.00993 2.10089 A8 2.06426 0.00029 0.00000 -0.00091 -0.00305 2.06121 A9 2.12409 -0.00089 0.00000 -0.00790 -0.00683 2.11726 A10 2.04859 0.00047 0.00000 0.00743 0.00502 2.05361 A11 2.10286 0.00045 0.00000 0.00334 0.00442 2.10728 A12 2.11805 -0.00017 0.00000 0.00046 0.00047 2.11852 A13 2.14493 -0.00052 0.00000 -0.00937 -0.00937 2.13556 A14 1.95994 0.00030 0.00000 0.00888 0.00888 1.96882 A15 2.04263 0.00004 0.00000 -0.00099 -0.00041 2.04222 A16 2.12222 -0.00016 0.00000 0.00087 -0.00043 2.12178 A17 2.11821 0.00011 0.00000 0.00039 0.00097 2.11918 A18 2.12199 -0.00020 0.00000 -0.00016 -0.00178 2.12021 A19 2.04318 0.00009 0.00000 -0.00069 0.00011 2.04329 A20 2.11800 0.00011 0.00000 0.00088 0.00168 2.11968 A21 2.10880 -0.00018 0.00000 0.00106 0.00024 2.10904 A22 2.12049 0.00009 0.00000 0.00001 0.00040 2.12089 A23 2.05385 0.00009 0.00000 -0.00098 -0.00059 2.05326 A24 2.09745 -0.00018 0.00000 0.00156 0.00093 2.09838 A25 2.12726 0.00010 0.00000 0.00001 0.00031 2.12757 A26 2.05847 0.00008 0.00000 -0.00161 -0.00131 2.05716 A27 2.07854 0.00197 0.00000 0.11469 0.11246 2.19100 A28 1.84374 0.00193 0.00000 0.19970 0.20194 2.04568 A29 2.30386 0.00004 0.00000 -0.02224 -0.02224 2.28163 D1 -0.44903 0.00051 0.00000 0.15395 0.15386 -0.29517 D2 2.82047 0.00080 0.00000 0.16288 0.16292 2.98340 D3 1.05006 -0.00024 0.00000 0.02957 0.02942 1.07948 D4 -1.96361 0.00004 0.00000 0.03850 0.03848 -1.92513 D5 2.87606 -0.00001 0.00000 0.09021 0.09025 2.96632 D6 -0.13762 0.00028 0.00000 0.09914 0.09931 -0.03830 D7 -0.94627 0.00056 0.00000 0.22664 0.22482 -0.72144 D8 -3.12235 0.00127 0.00000 0.23979 0.24032 -2.88203 D9 0.06517 -0.00003 0.00000 -0.10742 -0.10746 -0.04229 D10 -2.94445 -0.00025 0.00000 -0.13239 -0.13247 -3.07692 D11 3.08221 -0.00032 0.00000 -0.11687 -0.11685 2.96535 D12 0.07258 -0.00053 0.00000 -0.14185 -0.14187 -0.06928 D13 -0.16011 0.00006 0.00000 0.08608 0.08608 -0.07402 D14 2.99832 0.00000 0.00000 0.06774 0.06770 3.06602 D15 3.10676 0.00039 0.00000 0.09396 0.09378 -3.08265 D16 -0.01800 0.00033 0.00000 0.07562 0.07539 0.05739 D17 -3.03949 -0.00070 0.00000 -0.04668 -0.04657 -3.08606 D18 0.49645 0.00043 0.00000 -0.04852 -0.04841 0.44804 D19 -0.03392 -0.00048 0.00000 -0.02067 -0.02078 -0.05470 D20 -2.78116 0.00065 0.00000 -0.02251 -0.02262 -2.80378 D21 -0.07721 0.00042 0.00000 0.11210 0.11221 0.03501 D22 3.07006 0.00039 0.00000 0.10782 0.10798 -3.10515 D23 -3.08852 0.00031 0.00000 0.08835 0.08825 -3.00027 D24 0.05875 0.00028 0.00000 0.08406 0.08401 0.14276 D25 -0.03646 0.00006 0.00000 0.02872 0.02863 -0.00783 D26 3.10862 0.00009 0.00000 0.03855 0.03857 -3.13600 D27 3.12269 -0.00001 0.00000 0.00960 0.00945 3.13215 D28 -0.01542 0.00003 0.00000 0.01943 0.01939 0.00397 D29 0.02472 -0.00006 0.00000 -0.00985 -0.00973 0.01499 D30 -3.12692 -0.00006 0.00000 0.00065 0.00073 -3.12619 D31 -3.12279 -0.00003 0.00000 -0.00538 -0.00531 -3.12811 D32 0.00876 -0.00003 0.00000 0.00511 0.00514 0.01390 D33 0.03404 -0.00022 0.00000 -0.06378 -0.06372 -0.02968 D34 -3.11090 -0.00025 0.00000 -0.07323 -0.07326 3.09903 D35 -3.09788 -0.00022 0.00000 -0.07389 -0.07379 3.11152 D36 0.04037 -0.00025 0.00000 -0.08334 -0.08333 -0.04296 D37 2.18902 -0.00344 0.00000 -0.56482 -0.56607 1.62295 D38 2.68483 -0.00260 0.00000 -0.48412 -0.48288 2.20195 Item Value Threshold Converged? Maximum Force 0.003443 0.000450 NO RMS Force 0.000791 0.000300 NO Maximum Displacement 0.982403 0.001800 NO RMS Displacement 0.170105 0.001200 NO Predicted change in Energy=-4.970993D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187421 1.955198 -0.729346 2 6 0 0.733309 0.990285 -0.418895 3 6 0 0.570276 -0.382874 -0.882482 4 6 0 -0.536311 -0.767259 -1.604426 5 1 0 1.880771 2.294039 0.903191 6 1 0 -0.926998 1.866039 -1.521555 7 6 0 1.810022 1.274002 0.524737 8 6 0 1.551330 -1.368348 -0.439908 9 1 0 -0.683431 -1.797239 -1.905609 10 6 0 2.556535 -1.035650 0.404785 11 6 0 2.681560 0.314364 0.915077 12 1 0 1.440620 -2.383513 -0.819893 13 1 0 3.298000 -1.767913 0.724615 14 1 0 3.482835 0.518589 1.621933 15 8 0 -1.775560 0.987851 0.273924 16 16 0 -2.042054 -0.436862 0.252709 17 8 0 -1.629847 -1.474108 1.140868 18 1 0 -0.164038 2.932559 -0.262668 19 1 0 -1.111592 -0.067245 -2.203349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369372 0.000000 3 C 2.462546 1.458443 0.000000 4 C 2.880844 2.471109 1.376041 0.000000 5 H 2.656578 2.182741 3.474462 4.637022 0.000000 6 H 1.087437 2.177022 2.776302 2.663412 3.734454 7 C 2.454899 1.459537 2.502493 3.769000 1.090279 8 C 3.762045 2.496547 1.459280 2.464885 3.914782 9 H 3.963636 3.462334 2.149186 1.083150 5.585969 10 C 4.214347 2.847282 2.455280 3.697927 3.433933 11 C 3.691547 2.456020 2.859175 4.227588 2.135537 12 H 4.634990 3.470389 2.182653 2.671335 5.004223 13 H 5.303180 3.936103 3.455658 4.596486 4.305796 14 H 4.589459 3.456497 3.945597 5.311905 2.497083 15 O 2.112936 2.602773 2.952814 2.853831 3.933301 16 S 3.182145 3.192247 2.848832 2.413582 4.823847 17 O 4.163944 3.753745 3.182025 3.038437 5.155566 18 H 1.083315 2.145244 3.451881 3.953171 2.438889 19 H 2.667780 2.776022 2.161709 1.086129 4.917365 6 7 8 9 10 6 H 0.000000 7 C 3.468299 0.000000 8 C 4.215843 2.824796 0.000000 9 H 3.691400 4.642888 2.706729 0.000000 10 C 4.926012 2.430260 1.354485 4.051582 0.000000 11 C 4.622398 1.353828 2.438222 4.872197 1.448644 12 H 4.914941 3.914320 1.089590 2.456439 2.135846 13 H 6.008452 3.392237 2.136966 4.771869 1.090078 14 H 5.580660 2.138409 3.397415 5.929957 2.180629 15 O 2.171409 3.605716 4.138771 3.701329 4.783172 16 S 3.113634 4.223688 3.776214 2.890471 4.639903 17 O 4.328865 4.445720 3.553861 3.206422 4.273156 18 H 1.817793 2.695873 4.633757 5.033887 4.857335 19 H 2.058277 4.216304 3.448731 1.806890 4.603838 11 12 13 14 15 11 C 0.000000 12 H 3.439273 0.000000 13 H 2.179943 2.492856 0.000000 14 H 1.087839 4.307593 2.463216 0.000000 15 O 4.553085 4.786058 5.791232 5.448675 0.000000 16 S 4.828623 4.131459 5.523637 5.771660 1.449578 17 O 4.673098 3.754914 4.954116 5.508337 2.614205 18 H 4.042210 5.580865 5.920716 4.762212 2.582020 19 H 4.925262 3.713871 5.559653 6.007058 2.773259 16 17 18 19 16 S 0.000000 17 O 1.426401 0.000000 18 H 3.891730 4.851518 0.000000 19 H 2.652282 3.664920 3.696339 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 0.130802 2.055685 0.535078 2 6 0 -0.745393 1.019022 0.353989 3 6 0 -0.479191 -0.299089 0.918592 4 6 0 0.682016 -0.559947 1.609273 5 1 0 -2.030868 2.141668 -1.006738 6 1 0 0.912072 2.074383 1.291244 7 6 0 -1.881673 1.162641 -0.550715 8 6 0 -1.420757 -1.370669 0.610908 9 1 0 0.904180 -1.551208 1.985120 10 6 0 -2.483810 -1.166047 -0.203143 11 6 0 -2.713025 0.127176 -0.814374 12 1 0 -1.231932 -2.342530 1.065922 13 1 0 -3.195457 -1.962212 -0.422117 14 1 0 -3.558445 0.226787 -1.491675 15 8 0 1.722503 1.095532 -0.469458 16 16 0 2.073351 -0.305557 -0.346449 17 8 0 1.680309 -1.435108 -1.123785 18 1 0 0.027055 2.987398 -0.007801 19 1 0 1.243468 0.218596 2.117523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6158687 0.8272450 0.7069731 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6877415503 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_EXO_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999134 0.027757 -0.010204 0.029283 Ang= 4.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.400084878601E-02 A.U. after 18 cycles NFock= 17 Conv=0.37D-08 -V/T= 0.9999 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 0.004999327 -0.002338596 -0.000265003 2 6 -0.003078135 0.006339041 -0.000825217 3 6 -0.007748128 -0.004244043 -0.005864466 4 6 0.006937120 0.000970263 -0.000478826 5 1 0.000210963 -0.000021189 -0.000156409 6 1 0.001905393 0.000175801 0.000987835 7 6 0.001898657 -0.000373047 0.000446240 8 6 0.001885541 -0.001001355 0.001460419 9 1 -0.000823401 0.001257358 0.001298055 10 6 -0.000634748 -0.001327787 -0.001306413 11 6 -0.000563313 0.001505974 0.000307322 12 1 -0.000050545 0.000035470 0.000213450 13 1 -0.000238552 -0.000061340 0.000243976 14 1 0.000175983 0.000101974 -0.000322446 15 8 -0.007703061 -0.001968665 0.004222016 16 16 0.008432197 0.001658850 -0.004059748 17 8 -0.002990003 0.001461382 0.000276294 18 1 -0.001530768 -0.000317612 0.000274782 19 1 -0.001084527 -0.001852482 0.003548136 ------------------------------------------------------------------- Cartesian Forces: Max 0.008432197 RMS 0.002874564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008014810 RMS 0.001980608 Search for a saddle point. Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 8 11 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04528 0.00543 0.00830 0.00885 0.01080 Eigenvalues --- 0.01511 0.01669 0.01870 0.02175 0.02288 Eigenvalues --- 0.02309 0.02706 0.02790 0.03055 0.03326 Eigenvalues --- 0.03625 0.05489 0.07411 0.07674 0.08441 Eigenvalues --- 0.08832 0.10352 0.10749 0.10940 0.11161 Eigenvalues --- 0.11210 0.13221 0.14752 0.14875 0.16441 Eigenvalues --- 0.17457 0.22382 0.25159 0.26264 0.26358 Eigenvalues --- 0.26985 0.27229 0.27549 0.28045 0.28084 Eigenvalues --- 0.31494 0.39850 0.40367 0.42930 0.45003 Eigenvalues --- 0.49646 0.56219 0.64898 0.69999 0.71012 Eigenvalues --- 0.77886 Eigenvectors required to have negative eigenvalues: R3 D1 D2 D18 R12 1 -0.70949 -0.30050 -0.25902 0.24900 -0.20783 D20 D19 R19 D11 D5 1 0.19427 -0.13400 0.12934 -0.12517 -0.12197 RFO step: Lambda0=1.803390250D-04 Lambda=-2.53178927D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04368405 RMS(Int)= 0.00224137 Iteration 2 RMS(Cart)= 0.00320861 RMS(Int)= 0.00014166 Iteration 3 RMS(Cart)= 0.00002532 RMS(Int)= 0.00014013 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58774 -0.00336 0.00000 -0.00221 -0.00221 2.58553 R2 2.05496 -0.00244 0.00000 -0.00473 -0.00495 2.05001 R3 3.99287 0.00331 0.00000 -0.02411 -0.02419 3.96868 R4 2.04717 -0.00020 0.00000 0.00003 0.00003 2.04719 R5 2.75606 0.00516 0.00000 0.00430 0.00430 2.76036 R6 2.75812 0.00121 0.00000 0.00018 0.00018 2.75831 R7 2.60034 -0.00644 0.00000 -0.00449 -0.00449 2.59585 R8 2.75764 0.00176 0.00000 0.00280 0.00280 2.76044 R9 2.04686 -0.00144 0.00000 -0.00128 -0.00128 2.04557 R10 2.05249 -0.00258 0.00000 -0.00478 -0.00478 2.04771 R11 2.06033 -0.00006 0.00000 0.00008 0.00008 2.06041 R12 4.10337 -0.00167 0.00000 -0.00845 -0.00826 4.09510 R13 2.55836 -0.00069 0.00000 -0.00059 -0.00059 2.55777 R14 2.55961 -0.00114 0.00000 -0.00107 -0.00107 2.55854 R15 2.05903 -0.00010 0.00000 -0.00019 -0.00019 2.05884 R16 2.73754 0.00120 0.00000 0.00039 0.00039 2.73793 R17 2.05995 -0.00005 0.00000 -0.00003 -0.00003 2.05992 R18 2.05572 -0.00006 0.00000 -0.00011 -0.00011 2.05561 R19 2.73931 -0.00401 0.00000 0.00276 0.00276 2.74207 R20 2.69551 -0.00175 0.00000 -0.00243 -0.00243 2.69308 A1 2.17084 0.00002 0.00000 -0.00564 -0.00586 2.16498 A2 1.64600 0.00142 0.00000 0.04571 0.04584 1.69184 A3 2.12180 0.00145 0.00000 0.01103 0.01130 2.13310 A4 1.98502 -0.00154 0.00000 -0.00685 -0.00698 1.97805 A5 1.79745 0.00063 0.00000 -0.04794 -0.04809 1.74936 A6 2.11322 0.00047 0.00000 -0.00241 -0.00240 2.11082 A7 2.10089 0.00058 0.00000 0.00357 0.00357 2.10447 A8 2.06121 -0.00103 0.00000 -0.00062 -0.00065 2.06057 A9 2.11726 0.00186 0.00000 0.00330 0.00328 2.12054 A10 2.05361 -0.00066 0.00000 -0.00162 -0.00166 2.05194 A11 2.10728 -0.00131 0.00000 -0.00291 -0.00292 2.10436 A12 2.11852 0.00033 0.00000 -0.00007 -0.00009 2.11843 A13 2.13556 0.00162 0.00000 0.00871 0.00869 2.14425 A14 1.96882 -0.00063 0.00000 -0.00515 -0.00517 1.96364 A15 2.04222 -0.00010 0.00000 -0.00082 -0.00082 2.04140 A16 2.12178 0.00038 0.00000 0.00162 0.00160 2.12338 A17 2.11918 -0.00028 0.00000 -0.00079 -0.00079 2.11839 A18 2.12021 0.00029 0.00000 0.00168 0.00166 2.12187 A19 2.04329 -0.00008 0.00000 -0.00080 -0.00079 2.04250 A20 2.11968 -0.00020 0.00000 -0.00088 -0.00087 2.11881 A21 2.10904 0.00038 0.00000 -0.00024 -0.00027 2.10877 A22 2.12089 -0.00021 0.00000 0.00024 0.00025 2.12114 A23 2.05326 -0.00017 0.00000 0.00001 0.00001 2.05327 A24 2.09838 0.00061 0.00000 0.00013 0.00011 2.09849 A25 2.12757 -0.00033 0.00000 -0.00017 -0.00017 2.12741 A26 2.05716 -0.00028 0.00000 0.00008 0.00009 2.05725 A27 2.19100 -0.00801 0.00000 -0.06491 -0.06498 2.12601 A28 2.04568 -0.00519 0.00000 -0.05227 -0.05236 1.99333 A29 2.28163 0.00090 0.00000 0.00302 0.00302 2.28465 D1 -0.29517 -0.00196 0.00000 -0.06291 -0.06279 -0.35796 D2 2.98340 -0.00214 0.00000 -0.06752 -0.06740 2.91600 D3 1.07948 -0.00335 0.00000 -0.02270 -0.02293 1.05656 D4 -1.92513 -0.00353 0.00000 -0.02731 -0.02753 -1.95267 D5 2.96632 -0.00122 0.00000 -0.04679 -0.04668 2.91963 D6 -0.03830 -0.00141 0.00000 -0.05139 -0.05129 -0.08959 D7 -0.72144 0.00295 0.00000 0.02052 0.01999 -0.70145 D8 -2.88203 0.00080 0.00000 0.00563 0.00607 -2.87596 D9 -0.04229 -0.00203 0.00000 -0.00135 -0.00136 -0.04365 D10 -3.07692 -0.00068 0.00000 0.01180 0.01180 -3.06512 D11 2.96535 -0.00173 0.00000 0.00349 0.00346 2.96881 D12 -0.06928 -0.00038 0.00000 0.01663 0.01662 -0.05266 D13 -0.07402 0.00019 0.00000 -0.00849 -0.00850 -0.08252 D14 3.06602 0.00074 0.00000 -0.00065 -0.00065 3.06536 D15 -3.08265 -0.00009 0.00000 -0.01281 -0.01282 -3.09547 D16 0.05739 0.00045 0.00000 -0.00497 -0.00498 0.05241 D17 -3.08606 0.00189 0.00000 0.02909 0.02910 -3.05696 D18 0.44804 -0.00208 0.00000 0.01932 0.01932 0.46736 D19 -0.05470 0.00055 0.00000 0.01564 0.01564 -0.03906 D20 -2.80378 -0.00342 0.00000 0.00587 0.00586 -2.79792 D21 0.03501 0.00012 0.00000 -0.01437 -0.01436 0.02064 D22 -3.10515 -0.00031 0.00000 -0.01182 -0.01180 -3.11695 D23 -3.00027 0.00125 0.00000 -0.00170 -0.00173 -3.00200 D24 0.14276 0.00082 0.00000 0.00085 0.00083 0.14359 D25 -0.00783 -0.00021 0.00000 -0.00957 -0.00957 -0.01740 D26 -3.13600 -0.00041 0.00000 -0.01293 -0.01293 3.13426 D27 3.13215 0.00036 0.00000 -0.00138 -0.00138 3.13076 D28 0.00397 0.00016 0.00000 -0.00474 -0.00474 -0.00077 D29 0.01499 0.00016 0.00000 0.00005 0.00005 0.01504 D30 -3.12619 -0.00023 0.00000 -0.00287 -0.00287 -3.12906 D31 -3.12811 0.00060 0.00000 -0.00262 -0.00262 -3.13073 D32 0.01390 0.00022 0.00000 -0.00554 -0.00554 0.00836 D33 -0.02968 -0.00016 0.00000 0.01230 0.01231 -0.01737 D34 3.09903 0.00003 0.00000 0.01553 0.01553 3.11456 D35 3.11152 0.00021 0.00000 0.01511 0.01511 3.12663 D36 -0.04296 0.00040 0.00000 0.01834 0.01834 -0.02463 D37 1.62295 0.00403 0.00000 0.14640 0.14577 1.76872 D38 2.20195 0.00174 0.00000 0.13008 0.13071 2.33266 Item Value Threshold Converged? Maximum Force 0.008015 0.000450 NO RMS Force 0.001981 0.000300 NO Maximum Displacement 0.246250 0.001800 NO RMS Displacement 0.044699 0.001200 NO Predicted change in Energy=-1.258051D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195652 1.944958 -0.697872 2 6 0 0.737026 0.988221 -0.403349 3 6 0 0.578172 -0.385504 -0.873826 4 6 0 -0.531657 -0.777825 -1.581862 5 1 0 1.902694 2.296087 0.897905 6 1 0 -0.903399 1.871439 -1.516726 7 6 0 1.827452 1.274765 0.523686 8 6 0 1.565658 -1.368652 -0.435525 9 1 0 -0.684560 -1.812015 -1.862604 10 6 0 2.579976 -1.032500 0.395894 11 6 0 2.711118 0.320253 0.897913 12 1 0 1.452349 -2.385248 -0.810601 13 1 0 3.323141 -1.764045 0.713356 14 1 0 3.529073 0.531276 1.583253 15 8 0 -1.822640 1.012648 0.247790 16 16 0 -2.032921 -0.421032 0.171232 17 8 0 -1.760157 -1.455696 1.112523 18 1 0 -0.211269 2.908215 -0.202399 19 1 0 -1.116397 -0.093433 -2.185083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368203 0.000000 3 C 2.461873 1.460720 0.000000 4 C 2.882340 2.473331 1.373663 0.000000 5 H 2.659484 2.182329 3.476251 4.639423 0.000000 6 H 1.084820 2.170410 2.775277 2.676010 3.726249 7 C 2.456484 1.459634 2.504043 3.769861 1.090322 8 C 3.761789 2.498503 1.460759 2.462092 3.914325 9 H 3.963645 3.462896 2.146417 1.082472 5.584872 10 C 4.214938 2.849311 2.457238 3.695760 3.433690 11 C 3.692629 2.456929 2.861225 4.227369 2.134823 12 H 4.634577 3.472439 2.183383 2.667383 5.003669 13 H 5.303789 3.938273 3.457511 4.593487 4.305393 14 H 4.590817 3.457009 3.947852 5.312365 2.495870 15 O 2.100135 2.641300 2.996122 2.867064 3.993492 16 S 3.119104 3.160497 2.812688 2.335472 4.837340 17 O 4.158083 3.808742 3.249412 3.037833 5.247706 18 H 1.083328 2.150818 3.452913 3.948728 2.460530 19 H 2.686002 2.789217 2.162467 1.083600 4.932498 6 7 8 9 10 6 H 0.000000 7 C 3.460759 0.000000 8 C 4.214668 2.824229 0.000000 9 H 3.706124 4.640344 2.701223 0.000000 10 C 4.921878 2.430246 1.353919 4.045448 0.000000 11 C 4.615343 1.353515 2.437731 4.868023 1.448849 12 H 4.916049 3.913658 1.089490 2.449833 2.134736 13 H 6.004470 3.392260 2.136588 4.764403 1.090061 14 H 5.572496 2.137982 3.397085 5.926182 2.180826 15 O 2.167036 3.669877 4.197389 3.705093 4.856706 16 S 3.062752 4.231127 3.770399 2.808808 4.658668 17 O 4.326293 4.546767 3.669480 3.183592 4.419209 18 H 1.811465 2.711410 4.637176 5.026017 4.866029 19 H 2.086334 4.227960 3.446819 1.801111 4.605048 11 12 13 14 15 11 C 0.000000 12 H 3.438496 0.000000 13 H 2.180122 2.491626 0.000000 14 H 1.087783 4.306905 2.463256 0.000000 15 O 4.632173 4.836470 5.865649 5.536787 0.000000 16 S 4.856282 4.119374 5.548422 5.816912 1.451041 17 O 4.815844 3.857806 5.108261 5.669709 2.616178 18 H 4.055684 5.581960 5.929644 4.777923 2.528311 19 H 4.932127 3.706761 5.558903 6.014234 2.764248 16 17 18 19 16 S 0.000000 17 O 1.425117 0.000000 18 H 3.813384 4.813708 0.000000 19 H 2.549424 3.625521 3.709472 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 0.140661 2.021278 0.546559 2 6 0 -0.751803 1.001526 0.357898 3 6 0 -0.490516 -0.333332 0.890425 4 6 0 0.676949 -0.626071 1.552452 5 1 0 -2.058975 2.170879 -0.940745 6 1 0 0.895553 2.031328 1.325578 7 6 0 -1.906095 1.177554 -0.517976 8 6 0 -1.444080 -1.390375 0.563021 9 1 0 0.902808 -1.633357 1.878196 10 6 0 -2.519997 -1.155501 -0.224592 11 6 0 -2.754225 0.158147 -0.789064 12 1 0 -1.253467 -2.376926 0.984178 13 1 0 -3.237415 -1.941988 -0.459075 14 1 0 -3.619312 0.286844 -1.435850 15 8 0 1.762606 1.124821 -0.441484 16 16 0 2.056766 -0.289175 -0.301473 17 8 0 1.790820 -1.387958 -1.169175 18 1 0 0.074915 2.954720 0.000699 19 1 0 1.254855 0.121039 2.083527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6469857 0.8146993 0.6946474 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2440741960 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_EXO_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.013828 0.002453 -0.000727 Ang= -1.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.535561304139E-02 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207716 0.000110150 0.000362124 2 6 -0.000168371 0.000113091 -0.000126519 3 6 0.000179582 -0.000037927 -0.000290681 4 6 0.000259955 -0.000263414 -0.000055571 5 1 0.000093450 0.000047825 -0.000093496 6 1 0.000309309 0.000028043 -0.000024401 7 6 0.000123859 0.000042480 -0.000167132 8 6 -0.000076945 0.000011455 0.000016503 9 1 -0.000009339 -0.000005136 -0.000019091 10 6 0.000085140 0.000024036 -0.000132148 11 6 -0.000090093 -0.000028636 0.000112839 12 1 -0.000077448 -0.000039471 0.000128404 13 1 -0.000080496 -0.000052411 0.000120209 14 1 0.000113411 0.000052933 -0.000135923 15 8 -0.000911961 -0.000032615 0.000571146 16 16 0.000339589 0.000103532 -0.000750852 17 8 -0.000088055 0.000075226 0.000272855 18 1 -0.000103445 -0.000095813 0.000104389 19 1 -0.000105859 -0.000053348 0.000107341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911961 RMS 0.000221331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001042481 RMS 0.000245529 Search for a saddle point. Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 10 11 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05302 0.00404 0.00838 0.00896 0.01095 Eigenvalues --- 0.01639 0.01743 0.01898 0.02247 0.02287 Eigenvalues --- 0.02535 0.02734 0.02871 0.03053 0.03199 Eigenvalues --- 0.03583 0.05447 0.07352 0.07561 0.08446 Eigenvalues --- 0.08829 0.10354 0.10754 0.10940 0.11162 Eigenvalues --- 0.11210 0.13242 0.14753 0.14881 0.16440 Eigenvalues --- 0.17466 0.22755 0.25312 0.26263 0.26393 Eigenvalues --- 0.26993 0.27233 0.27569 0.28046 0.28085 Eigenvalues --- 0.31928 0.39858 0.40454 0.43165 0.44941 Eigenvalues --- 0.49736 0.56499 0.64899 0.69987 0.71027 Eigenvalues --- 0.77953 Eigenvectors required to have negative eigenvalues: R3 D18 D1 D20 D2 1 -0.63890 0.34332 -0.28591 0.27760 -0.23042 R12 D19 D11 R19 D5 1 -0.16221 -0.14723 -0.13891 0.13736 -0.12904 RFO step: Lambda0=2.984411014D-06 Lambda=-1.50879300D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03346441 RMS(Int)= 0.00033390 Iteration 2 RMS(Cart)= 0.00059740 RMS(Int)= 0.00006225 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00006225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58553 0.00018 0.00000 0.00184 0.00184 2.58737 R2 2.05001 -0.00016 0.00000 -0.00031 -0.00031 2.04970 R3 3.96868 0.00077 0.00000 -0.00746 -0.00746 3.96121 R4 2.04719 -0.00004 0.00000 0.00012 0.00012 2.04731 R5 2.76036 0.00047 0.00000 -0.00217 -0.00223 2.75813 R6 2.75831 0.00006 0.00000 -0.00039 -0.00041 2.75790 R7 2.59585 -0.00004 0.00000 0.00238 0.00238 2.59822 R8 2.76044 -0.00001 0.00000 -0.00076 -0.00079 2.75964 R9 2.04557 0.00001 0.00000 0.00057 0.00057 2.04614 R10 2.04771 -0.00004 0.00000 0.00019 0.00019 2.04790 R11 2.06041 0.00002 0.00000 0.00013 0.00013 2.06054 R12 4.09510 -0.00029 0.00000 -0.02356 -0.02355 4.07156 R13 2.55777 -0.00002 0.00000 0.00043 0.00046 2.55823 R14 2.55854 -0.00006 0.00000 0.00046 0.00048 2.55902 R15 2.05884 0.00000 0.00000 0.00031 0.00031 2.05915 R16 2.73793 -0.00006 0.00000 -0.00102 -0.00096 2.73697 R17 2.05992 0.00002 0.00000 0.00012 0.00012 2.06004 R18 2.05561 0.00001 0.00000 0.00006 0.00006 2.05568 R19 2.74207 -0.00019 0.00000 0.00338 0.00338 2.74545 R20 2.69308 0.00011 0.00000 0.00236 0.00236 2.69545 A1 2.16498 -0.00001 0.00000 -0.00023 -0.00024 2.16474 A2 1.69184 0.00104 0.00000 0.01971 0.01971 1.71155 A3 2.13310 -0.00007 0.00000 -0.00229 -0.00232 2.13078 A4 1.97805 0.00003 0.00000 0.00122 0.00121 1.97925 A5 1.74936 -0.00032 0.00000 -0.00265 -0.00266 1.74670 A6 2.11082 0.00071 0.00000 0.00291 0.00303 2.11385 A7 2.10447 -0.00049 0.00000 -0.00260 -0.00249 2.10197 A8 2.06057 -0.00021 0.00000 0.00073 0.00046 2.06103 A9 2.12054 0.00049 0.00000 0.00216 0.00228 2.12282 A10 2.05194 -0.00003 0.00000 0.00060 0.00032 2.05227 A11 2.10436 -0.00048 0.00000 -0.00348 -0.00335 2.10101 A12 2.11843 -0.00002 0.00000 -0.00020 -0.00020 2.11823 A13 2.14425 0.00011 0.00000 -0.00112 -0.00112 2.14312 A14 1.96364 -0.00005 0.00000 0.00064 0.00063 1.96428 A15 2.04140 -0.00006 0.00000 0.00020 0.00027 2.04167 A16 2.12338 0.00014 0.00000 0.00071 0.00054 2.12392 A17 2.11839 -0.00008 0.00000 -0.00094 -0.00087 2.11752 A18 2.12187 0.00010 0.00000 0.00070 0.00052 2.12238 A19 2.04250 -0.00003 0.00000 0.00031 0.00040 2.04290 A20 2.11881 -0.00006 0.00000 -0.00100 -0.00091 2.11790 A21 2.10877 -0.00001 0.00000 -0.00028 -0.00037 2.10840 A22 2.12114 0.00000 0.00000 -0.00032 -0.00028 2.12086 A23 2.05327 0.00002 0.00000 0.00059 0.00064 2.05391 A24 2.09849 0.00002 0.00000 -0.00037 -0.00045 2.09804 A25 2.12741 -0.00002 0.00000 -0.00019 -0.00015 2.12726 A26 2.05725 0.00000 0.00000 0.00059 0.00063 2.05788 A27 2.12601 -0.00049 0.00000 -0.00968 -0.00968 2.11634 A28 1.99333 -0.00042 0.00000 -0.00773 -0.00774 1.98559 A29 2.28465 -0.00052 0.00000 -0.01223 -0.01223 2.27241 D1 -0.35796 -0.00040 0.00000 -0.02916 -0.02916 -0.38712 D2 2.91600 -0.00050 0.00000 -0.03853 -0.03851 2.87749 D3 1.05656 -0.00027 0.00000 -0.02657 -0.02659 1.02997 D4 -1.95267 -0.00038 0.00000 -0.03594 -0.03593 -1.98860 D5 2.91963 0.00003 0.00000 -0.01684 -0.01685 2.90278 D6 -0.08959 -0.00007 0.00000 -0.02621 -0.02620 -0.11579 D7 -0.70145 0.00013 0.00000 0.00630 0.00632 -0.69514 D8 -2.87596 -0.00002 0.00000 0.00345 0.00343 -2.87253 D9 -0.04365 -0.00009 0.00000 0.03342 0.03339 -0.01026 D10 -3.06512 0.00009 0.00000 0.04053 0.04051 -3.02461 D11 2.96881 -0.00001 0.00000 0.04231 0.04230 3.01112 D12 -0.05266 0.00017 0.00000 0.04942 0.04942 -0.00324 D13 -0.08252 -0.00001 0.00000 -0.02674 -0.02675 -0.10927 D14 3.06536 0.00007 0.00000 -0.01989 -0.01990 3.04546 D15 -3.09547 -0.00018 0.00000 -0.03602 -0.03602 -3.13150 D16 0.05241 -0.00010 0.00000 -0.02916 -0.02917 0.02324 D17 -3.05696 0.00007 0.00000 -0.00172 -0.00171 -3.05867 D18 0.46736 -0.00005 0.00000 0.00037 0.00038 0.46774 D19 -0.03906 -0.00008 0.00000 -0.00874 -0.00875 -0.04781 D20 -2.79792 -0.00020 0.00000 -0.00666 -0.00667 -2.80459 D21 0.02064 -0.00011 0.00000 -0.03530 -0.03531 -0.01467 D22 -3.11695 -0.00016 0.00000 -0.03836 -0.03836 3.12787 D23 -3.00200 -0.00001 0.00000 -0.02867 -0.02869 -3.03069 D24 0.14359 -0.00005 0.00000 -0.03172 -0.03174 0.11185 D25 -0.01740 -0.00003 0.00000 -0.00783 -0.00783 -0.02523 D26 3.13426 -0.00007 0.00000 -0.01200 -0.01200 3.12226 D27 3.13076 0.00006 0.00000 -0.00068 -0.00069 3.13007 D28 -0.00077 0.00001 0.00000 -0.00485 -0.00486 -0.00563 D29 0.01504 0.00000 0.00000 -0.00141 -0.00142 0.01362 D30 -3.12906 -0.00004 0.00000 -0.00553 -0.00554 -3.13460 D31 -3.13073 0.00005 0.00000 0.00178 0.00177 -3.12896 D32 0.00836 0.00002 0.00000 -0.00235 -0.00236 0.00601 D33 -0.01737 0.00008 0.00000 0.02401 0.02400 0.00663 D34 3.11456 0.00012 0.00000 0.02801 0.02800 -3.14062 D35 3.12663 0.00011 0.00000 0.02798 0.02797 -3.12858 D36 -0.02463 0.00015 0.00000 0.03198 0.03197 0.00735 D37 1.76872 0.00029 0.00000 0.01857 0.01857 1.78730 D38 2.33266 0.00011 0.00000 0.01903 0.01903 2.35169 Item Value Threshold Converged? Maximum Force 0.001042 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.097476 0.001800 NO RMS Displacement 0.033452 0.001200 NO Predicted change in Energy=-7.590149D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208400 1.942250 -0.665099 2 6 0 0.736025 0.988664 -0.394215 3 6 0 0.580547 -0.382932 -0.868356 4 6 0 -0.520474 -0.775055 -1.592512 5 1 0 1.940354 2.311165 0.856103 6 1 0 -0.913842 1.881721 -1.486781 7 6 0 1.846929 1.282974 0.505322 8 6 0 1.554122 -1.370854 -0.411460 9 1 0 -0.668816 -1.809189 -1.877039 10 6 0 2.577331 -1.032307 0.408428 11 6 0 2.732643 0.329175 0.877398 12 1 0 1.422127 -2.394718 -0.760218 13 1 0 3.307014 -1.769659 0.743461 14 1 0 3.571962 0.549043 1.533558 15 8 0 -1.845672 1.001480 0.244999 16 16 0 -2.047174 -0.433157 0.135796 17 8 0 -1.793364 -1.472907 1.078679 18 1 0 -0.227588 2.895605 -0.150817 19 1 0 -1.095720 -0.089384 -2.203541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369176 0.000000 3 C 2.463782 1.459540 0.000000 4 C 2.888120 2.474956 1.374921 0.000000 5 H 2.658438 2.182364 3.475773 4.645013 0.000000 6 H 1.084654 2.171016 2.782858 2.687820 3.717521 7 C 2.455383 1.459415 2.503190 3.773723 1.090391 8 C 3.761313 2.497379 1.460340 2.460448 3.913203 9 H 3.969141 3.464148 2.147686 1.082771 5.590630 10 C 4.214350 2.849380 2.457440 3.696801 3.432923 11 C 3.692024 2.457317 2.861166 4.231140 2.134587 12 H 4.634324 3.471594 2.183399 2.662652 5.002638 13 H 5.302872 3.938608 3.457541 4.593002 4.305064 14 H 4.589798 3.457182 3.947953 5.317290 2.495228 15 O 2.096185 2.659685 3.007108 2.879006 4.052496 16 S 3.108872 3.169966 2.813496 2.331257 4.893928 17 O 4.149237 3.824468 3.257981 3.040149 5.320657 18 H 1.083392 2.150399 3.452064 3.954492 2.460778 19 H 2.698459 2.791261 2.163044 1.083702 4.933741 6 7 8 9 10 6 H 0.000000 7 C 3.456707 0.000000 8 C 4.222132 2.822947 0.000000 9 H 3.719564 4.643930 2.698428 0.000000 10 C 4.926628 2.429692 1.354174 4.045291 0.000000 11 C 4.614823 1.353759 2.437245 4.871288 1.448340 12 H 4.926720 3.912476 1.089657 2.441757 2.134571 13 H 6.010173 3.392216 2.136708 4.761913 1.090125 14 H 5.569642 2.138144 3.397172 5.931073 2.180797 15 O 2.154576 3.712454 4.197322 3.713206 4.870930 16 S 3.045630 4.271498 3.761396 2.800864 4.671120 17 O 4.313777 4.601668 3.665596 3.180245 4.443686 18 H 1.812099 2.708268 4.630885 5.030865 4.858891 19 H 2.105251 4.228533 3.446067 1.801826 4.604649 11 12 13 14 15 11 C 0.000000 12 H 3.437852 0.000000 13 H 2.180125 2.490893 0.000000 14 H 1.087817 4.306846 2.463906 0.000000 15 O 4.670427 4.819039 5.871785 5.587114 0.000000 16 S 4.896710 4.084925 5.551831 5.873086 1.452829 17 O 4.875730 3.817154 5.119990 5.751688 2.611579 18 H 4.050525 5.574983 5.920965 4.772845 2.522415 19 H 4.931910 3.706386 5.558077 6.013381 2.783480 16 17 18 19 16 S 0.000000 17 O 1.426368 0.000000 18 H 3.804431 4.800750 0.000000 19 H 2.548714 3.629573 3.725250 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 0.131480 2.018260 0.517259 2 6 0 -0.763890 0.995794 0.351366 3 6 0 -0.492110 -0.337734 0.878714 4 6 0 0.673233 -0.623986 1.549865 5 1 0 -2.123661 2.176332 -0.881544 6 1 0 0.887193 2.043147 1.294917 7 6 0 -1.943241 1.175017 -0.489409 8 6 0 -1.425415 -1.405681 0.530828 9 1 0 0.904782 -1.631212 1.872778 10 6 0 -2.515509 -1.172912 -0.238133 11 6 0 -2.786160 0.150807 -0.759863 12 1 0 -1.206975 -2.400410 0.918318 13 1 0 -3.214766 -1.969875 -0.491634 14 1 0 -3.675629 0.284926 -1.371582 15 8 0 1.768774 1.135015 -0.448730 16 16 0 2.068664 -0.277080 -0.285124 17 8 0 1.826641 -1.377090 -1.160299 18 1 0 0.058300 2.943595 -0.041434 19 1 0 1.238481 0.125989 2.090644 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6603115 0.8089132 0.6871771 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 340.9750105278 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_EXO_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001064 0.000190 -0.003589 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.539053091825E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184757 -0.000084934 -0.000240814 2 6 0.000021759 0.000371276 -0.000108642 3 6 -0.000927670 -0.000375989 -0.000336256 4 6 -0.000052351 0.000417848 0.000886061 5 1 -0.000065289 -0.000029415 0.000070677 6 1 -0.000002399 -0.000074044 0.000094228 7 6 0.000073441 -0.000056032 0.000178448 8 6 0.000242773 -0.000094257 0.000024739 9 1 0.000036082 0.000167563 0.000003667 10 6 -0.000118976 -0.000136321 -0.000002232 11 6 0.000024762 0.000154034 -0.000054199 12 1 0.000027285 0.000025857 -0.000027680 13 1 0.000044772 0.000027462 -0.000070009 14 1 -0.000059417 -0.000022006 0.000068541 15 8 0.000264559 -0.000425087 -0.000299848 16 16 0.000264662 0.000068723 0.000291671 17 8 0.000006571 0.000150074 -0.000427652 18 1 -0.000098757 0.000027049 -0.000036226 19 1 0.000133436 -0.000111801 -0.000014475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927670 RMS 0.000241210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001717909 RMS 0.000358777 Search for a saddle point. Step number 17 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 9 10 11 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04800 0.00564 0.00744 0.00858 0.01078 Eigenvalues --- 0.01554 0.01722 0.01917 0.02249 0.02259 Eigenvalues --- 0.02560 0.02748 0.02970 0.03047 0.03269 Eigenvalues --- 0.03709 0.05616 0.07316 0.07534 0.08457 Eigenvalues --- 0.08845 0.10355 0.10762 0.10940 0.11162 Eigenvalues --- 0.11211 0.13206 0.14752 0.14873 0.16435 Eigenvalues --- 0.17489 0.22536 0.25323 0.26263 0.26402 Eigenvalues --- 0.26983 0.27234 0.27581 0.28047 0.28085 Eigenvalues --- 0.32752 0.39865 0.40533 0.43682 0.45149 Eigenvalues --- 0.49996 0.57167 0.64897 0.70014 0.71099 Eigenvalues --- 0.79048 Eigenvectors required to have negative eigenvalues: R3 D1 D18 D2 R12 1 -0.67185 -0.26460 0.26007 -0.23250 -0.23105 D20 D19 A29 D5 D17 1 0.21361 -0.18920 -0.14977 -0.14339 -0.14274 RFO step: Lambda0=1.170911010D-05 Lambda=-4.79641580D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00998900 RMS(Int)= 0.00003228 Iteration 2 RMS(Cart)= 0.00005766 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58737 -0.00054 0.00000 -0.00169 -0.00169 2.58568 R2 2.04970 -0.00007 0.00000 -0.00023 -0.00023 2.04947 R3 3.96121 -0.00056 0.00000 0.01490 0.01490 3.97611 R4 2.04731 0.00001 0.00000 -0.00022 -0.00022 2.04709 R5 2.75813 -0.00023 0.00000 0.00180 0.00180 2.75993 R6 2.75790 0.00004 0.00000 0.00061 0.00061 2.75851 R7 2.59822 -0.00069 0.00000 -0.00158 -0.00158 2.59664 R8 2.75964 0.00014 0.00000 0.00065 0.00064 2.76028 R9 2.04614 -0.00017 0.00000 -0.00028 -0.00028 2.04586 R10 2.04790 -0.00013 0.00000 -0.00002 -0.00002 2.04788 R11 2.06054 -0.00001 0.00000 -0.00004 -0.00004 2.06050 R12 4.07156 0.00005 0.00000 0.00923 0.00923 4.08079 R13 2.55823 -0.00001 0.00000 -0.00043 -0.00042 2.55781 R14 2.55902 -0.00001 0.00000 -0.00038 -0.00038 2.55864 R15 2.05915 -0.00002 0.00000 -0.00011 -0.00011 2.05904 R16 2.73697 0.00022 0.00000 0.00068 0.00068 2.73765 R17 2.06004 -0.00001 0.00000 -0.00003 -0.00003 2.06001 R18 2.05568 -0.00001 0.00000 0.00000 0.00000 2.05568 R19 2.74545 -0.00024 0.00000 -0.00228 -0.00228 2.74316 R20 2.69545 -0.00039 0.00000 -0.00113 -0.00113 2.69431 A1 2.16474 0.00002 0.00000 -0.00018 -0.00020 2.16454 A2 1.71155 -0.00172 0.00000 -0.00827 -0.00826 1.70329 A3 2.13078 0.00022 0.00000 0.00192 0.00191 2.13269 A4 1.97925 -0.00017 0.00000 -0.00061 -0.00062 1.97863 A5 1.74670 0.00107 0.00000 0.00245 0.00245 1.74915 A6 2.11385 -0.00106 0.00000 -0.00129 -0.00128 2.11257 A7 2.10197 0.00084 0.00000 0.00123 0.00125 2.10322 A8 2.06103 0.00019 0.00000 -0.00021 -0.00024 2.06079 A9 2.12282 -0.00053 0.00000 -0.00074 -0.00073 2.12210 A10 2.05227 0.00002 0.00000 -0.00022 -0.00026 2.05201 A11 2.10101 0.00050 0.00000 0.00126 0.00127 2.10228 A12 2.11823 0.00000 0.00000 -0.00016 -0.00016 2.11807 A13 2.14312 -0.00001 0.00000 0.00013 0.00013 2.14325 A14 1.96428 -0.00002 0.00000 -0.00080 -0.00080 1.96348 A15 2.04167 0.00007 0.00000 -0.00033 -0.00032 2.04135 A16 2.12392 -0.00016 0.00000 -0.00009 -0.00011 2.12381 A17 2.11752 0.00009 0.00000 0.00045 0.00046 2.11797 A18 2.12238 -0.00012 0.00000 -0.00001 -0.00003 2.12236 A19 2.04290 0.00006 0.00000 -0.00026 -0.00025 2.04265 A20 2.11790 0.00006 0.00000 0.00027 0.00028 2.11818 A21 2.10840 0.00005 0.00000 0.00025 0.00024 2.10864 A22 2.12086 -0.00002 0.00000 0.00013 0.00013 2.12099 A23 2.05391 -0.00003 0.00000 -0.00037 -0.00036 2.05354 A24 2.09804 0.00003 0.00000 0.00029 0.00028 2.09831 A25 2.12726 -0.00001 0.00000 0.00008 0.00008 2.12734 A26 2.05788 -0.00001 0.00000 -0.00037 -0.00037 2.05751 A27 2.11634 -0.00067 0.00000 0.00246 0.00246 2.11879 A28 1.98559 -0.00048 0.00000 0.00227 0.00228 1.98787 A29 2.27241 0.00048 0.00000 0.00538 0.00538 2.27780 D1 -0.38712 0.00001 0.00000 0.01347 0.01347 -0.37365 D2 2.87749 0.00025 0.00000 0.01612 0.01612 2.89361 D3 1.02997 -0.00078 0.00000 0.00573 0.00573 1.03571 D4 -1.98860 -0.00054 0.00000 0.00838 0.00838 -1.98022 D5 2.90278 -0.00060 0.00000 0.00361 0.00361 2.90639 D6 -0.11579 -0.00036 0.00000 0.00625 0.00625 -0.10954 D7 -0.69514 -0.00011 0.00000 -0.00191 -0.00192 -0.69705 D8 -2.87253 -0.00012 0.00000 -0.00206 -0.00206 -2.87459 D9 -0.01026 -0.00018 0.00000 -0.01172 -0.01172 -0.02198 D10 -3.02461 -0.00009 0.00000 -0.01442 -0.01442 -3.03904 D11 3.01112 -0.00037 0.00000 -0.01420 -0.01420 2.99691 D12 -0.00324 -0.00028 0.00000 -0.01690 -0.01690 -0.02014 D13 -0.10927 -0.00009 0.00000 0.01045 0.01045 -0.09882 D14 3.04546 -0.00007 0.00000 0.00810 0.00810 3.05356 D15 -3.13150 0.00023 0.00000 0.01310 0.01310 -3.11840 D16 0.02324 0.00026 0.00000 0.01075 0.01075 0.03398 D17 -3.05867 0.00003 0.00000 -0.00186 -0.00186 -3.06053 D18 0.46774 0.00016 0.00000 0.00098 0.00098 0.46872 D19 -0.04781 -0.00010 0.00000 0.00080 0.00080 -0.04702 D20 -2.80459 0.00003 0.00000 0.00364 0.00364 -2.80095 D21 -0.01467 0.00012 0.00000 0.01165 0.01165 -0.00302 D22 3.12787 0.00006 0.00000 0.01220 0.01220 3.14007 D23 -3.03069 0.00029 0.00000 0.00914 0.00914 -3.02156 D24 0.11185 0.00023 0.00000 0.00969 0.00968 0.12153 D25 -0.02523 -0.00007 0.00000 0.00158 0.00158 -0.02365 D26 3.12226 -0.00003 0.00000 0.00321 0.00321 3.12546 D27 3.13007 -0.00004 0.00000 -0.00086 -0.00086 3.12921 D28 -0.00563 0.00000 0.00000 0.00076 0.00076 -0.00487 D29 0.01362 0.00007 0.00000 0.00062 0.00062 0.01424 D30 -3.13460 0.00000 0.00000 0.00155 0.00155 -3.13305 D31 -3.12896 0.00014 0.00000 0.00005 0.00004 -3.12892 D32 0.00601 0.00006 0.00000 0.00098 0.00097 0.00698 D33 0.00663 -0.00010 0.00000 -0.00756 -0.00756 -0.00093 D34 -3.14062 -0.00014 0.00000 -0.00912 -0.00912 3.13344 D35 -3.12858 -0.00003 0.00000 -0.00846 -0.00846 -3.13704 D36 0.00735 -0.00007 0.00000 -0.01001 -0.01002 -0.00267 D37 1.78730 -0.00009 0.00000 -0.00578 -0.00578 1.78152 D38 2.35169 -0.00021 0.00000 -0.00696 -0.00696 2.34473 Item Value Threshold Converged? Maximum Force 0.001718 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.034718 0.001800 NO RMS Displacement 0.009987 0.001200 NO Predicted change in Energy=-1.819822D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201930 1.945028 -0.676664 2 6 0 0.737243 0.990097 -0.396906 3 6 0 0.578766 -0.383035 -0.868531 4 6 0 -0.525768 -0.774666 -1.585979 5 1 0 1.930609 2.307376 0.869444 6 1 0 -0.910184 1.878050 -1.495258 7 6 0 1.842492 1.281361 0.511073 8 6 0 1.556731 -1.369874 -0.417623 9 1 0 -0.675586 -1.808597 -1.869898 10 6 0 2.578073 -1.032195 0.404616 11 6 0 2.727183 0.326986 0.883291 12 1 0 1.429376 -2.391788 -0.773562 13 1 0 3.311755 -1.768076 0.734049 14 1 0 3.560563 0.543773 1.547994 15 8 0 -1.841171 1.001043 0.244684 16 16 0 -2.042778 -0.432966 0.143815 17 8 0 -1.783199 -1.473075 1.083822 18 1 0 -0.221041 2.901890 -0.169189 19 1 0 -1.103128 -0.089419 -2.195471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368285 0.000000 3 C 2.462961 1.460492 0.000000 4 C 2.885907 2.474566 1.374083 0.000000 5 H 2.658847 2.182427 3.476542 4.643476 0.000000 6 H 1.084530 2.169989 2.778897 2.681960 3.721054 7 C 2.455775 1.459738 2.504101 3.772735 1.090367 8 C 3.761458 2.498290 1.460679 2.460921 3.913884 9 H 3.967098 3.463882 2.146710 1.082622 5.589050 10 C 4.214433 2.849695 2.457548 3.696299 3.433366 11 C 3.692049 2.457333 2.861591 4.229967 2.134635 12 H 4.634493 3.472473 2.183494 2.664150 5.003283 13 H 5.303135 3.938870 3.457720 4.593036 4.305253 14 H 4.590094 3.457308 3.948376 5.315841 2.495490 15 O 2.104069 2.657062 3.001836 2.869626 4.040193 16 S 3.117173 3.169543 2.810664 2.325998 4.880965 17 O 4.157301 3.822617 3.252499 3.032613 5.303785 18 H 1.083274 2.150609 3.452464 3.951863 2.462073 19 H 2.694050 2.790547 2.162348 1.083692 4.933750 6 7 8 9 10 6 H 0.000000 7 C 3.458124 0.000000 8 C 4.218528 2.823682 0.000000 9 H 3.713053 4.643014 2.699041 0.000000 10 C 4.924123 2.430011 1.353973 4.045060 0.000000 11 C 4.614514 1.353535 2.437553 4.870277 1.448701 12 H 4.921982 3.913180 1.089597 2.443957 2.134503 13 H 6.007397 3.392274 2.136591 4.762465 1.090108 14 H 5.570391 2.137992 3.397210 5.929636 2.180888 15 O 2.159462 3.703905 4.195907 3.704609 4.867171 16 S 3.051249 4.262524 3.761579 2.795821 4.666836 17 O 4.317852 4.589182 3.663349 3.172356 4.435808 18 H 1.811526 2.710542 4.633591 5.028690 4.862234 19 H 2.097251 4.228604 3.446035 1.801212 4.604403 11 12 13 14 15 11 C 0.000000 12 H 3.438197 0.000000 13 H 2.180202 2.491036 0.000000 14 H 1.087818 4.306867 2.463546 0.000000 15 O 4.661763 4.821266 5.870277 5.575522 0.000000 16 S 4.886397 4.090772 5.549948 5.858597 1.451620 17 O 4.860450 3.822898 5.115460 5.730525 2.613191 18 H 4.053378 5.577829 5.924954 4.775977 2.531666 19 H 4.931881 3.706252 5.557983 6.013690 2.772755 16 17 18 19 16 S 0.000000 17 O 1.425770 0.000000 18 H 3.812868 4.811516 0.000000 19 H 2.544253 3.623639 3.719117 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 0.127898 2.022932 0.523940 2 6 0 -0.763088 0.998883 0.351688 3 6 0 -0.489356 -0.334563 0.880864 4 6 0 0.678513 -0.618892 1.546705 5 1 0 -2.111221 2.170724 -0.902233 6 1 0 0.886188 2.043520 1.299040 7 6 0 -1.936515 1.172841 -0.498985 8 6 0 -1.427072 -1.402022 0.542037 9 1 0 0.910785 -1.624933 1.872284 10 6 0 -2.514810 -1.172063 -0.230742 11 6 0 -2.778735 0.147667 -0.766831 12 1 0 -1.213683 -2.393561 0.940204 13 1 0 -3.218059 -1.967963 -0.476343 14 1 0 -3.662161 0.277090 -1.388246 15 8 0 1.766834 1.132080 -0.449393 16 16 0 2.065491 -0.279448 -0.289414 17 8 0 1.817892 -1.382698 -1.157950 18 1 0 0.055618 2.950362 -0.031155 19 1 0 1.245851 0.132158 2.083768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6572737 0.8107879 0.6888352 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0607357388 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_EXO_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001357 -0.000261 0.000318 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.540799642556E-02 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030956 0.000016782 0.000030776 2 6 0.000057198 -0.000024094 -0.000054446 3 6 0.000099822 0.000021545 0.000040386 4 6 -0.000032136 -0.000020242 -0.000003596 5 1 0.000001026 0.000003016 -0.000001748 6 1 0.000029030 0.000005825 -0.000013480 7 6 -0.000007832 0.000000259 -0.000014330 8 6 -0.000017309 0.000016527 -0.000021958 9 1 0.000008425 -0.000032096 -0.000045786 10 6 -0.000002234 0.000006039 0.000017914 11 6 -0.000000987 -0.000008873 0.000001389 12 1 -0.000006554 -0.000003983 0.000007664 13 1 0.000013884 0.000003684 -0.000016890 14 1 -0.000007006 -0.000002832 0.000011674 15 8 -0.000111247 -0.000001217 0.000088035 16 16 -0.000078232 0.000029519 0.000048197 17 8 0.000009556 -0.000024301 0.000033266 18 1 -0.000011204 0.000016231 -0.000017569 19 1 0.000024844 -0.000001791 -0.000089497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111247 RMS 0.000035022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000355265 RMS 0.000076572 Search for a saddle point. Step number 18 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 10 11 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05058 0.00181 0.00616 0.00861 0.01051 Eigenvalues --- 0.01579 0.01722 0.01933 0.02165 0.02257 Eigenvalues --- 0.02344 0.02594 0.02919 0.03023 0.03205 Eigenvalues --- 0.03667 0.05738 0.07250 0.07519 0.08439 Eigenvalues --- 0.08851 0.10357 0.10766 0.10940 0.11162 Eigenvalues --- 0.11211 0.13206 0.14753 0.14875 0.16433 Eigenvalues --- 0.17495 0.22680 0.25382 0.26262 0.26408 Eigenvalues --- 0.26988 0.27235 0.27589 0.28050 0.28089 Eigenvalues --- 0.32818 0.39861 0.40585 0.43771 0.45188 Eigenvalues --- 0.50063 0.57409 0.64898 0.70003 0.71112 Eigenvalues --- 0.79108 Eigenvectors required to have negative eigenvalues: R3 R12 D18 D1 D2 1 -0.62076 -0.26510 0.26417 -0.25865 -0.22671 D19 D20 A29 D5 D17 1 -0.21522 0.21197 -0.17352 -0.16926 -0.16302 RFO step: Lambda0=9.993526286D-07 Lambda=-2.17134525D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00381887 RMS(Int)= 0.00000583 Iteration 2 RMS(Cart)= 0.00000814 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58568 0.00009 0.00000 0.00070 0.00070 2.58638 R2 2.04947 -0.00001 0.00000 0.00008 0.00008 2.04955 R3 3.97611 0.00017 0.00000 -0.00756 -0.00756 3.96855 R4 2.04709 0.00001 0.00000 0.00006 0.00006 2.04715 R5 2.75993 0.00006 0.00000 -0.00046 -0.00046 2.75947 R6 2.75851 0.00000 0.00000 -0.00033 -0.00033 2.75818 R7 2.59664 0.00009 0.00000 0.00041 0.00041 2.59705 R8 2.76028 -0.00002 0.00000 -0.00017 -0.00017 2.76012 R9 2.04586 0.00004 0.00000 0.00020 0.00020 2.04605 R10 2.04788 0.00004 0.00000 -0.00005 -0.00005 2.04783 R11 2.06050 0.00000 0.00000 0.00001 0.00001 2.06050 R12 4.08079 0.00005 0.00000 0.00494 0.00493 4.08573 R13 2.55781 -0.00001 0.00000 0.00014 0.00014 2.55795 R14 2.55864 0.00000 0.00000 0.00012 0.00012 2.55876 R15 2.05904 0.00000 0.00000 -0.00003 -0.00003 2.05901 R16 2.73765 -0.00002 0.00000 -0.00020 -0.00020 2.73745 R17 2.06001 0.00000 0.00000 -0.00001 -0.00001 2.06000 R18 2.05568 0.00000 0.00000 -0.00002 -0.00002 2.05565 R19 2.74316 0.00000 0.00000 0.00056 0.00056 2.74373 R20 2.69431 0.00004 0.00000 0.00008 0.00008 2.69440 A1 2.16454 -0.00005 0.00000 -0.00089 -0.00090 2.16364 A2 1.70329 0.00036 0.00000 0.00156 0.00156 1.70485 A3 2.13269 0.00000 0.00000 0.00030 0.00029 2.13298 A4 1.97863 0.00003 0.00000 -0.00008 -0.00008 1.97855 A5 1.74915 -0.00026 0.00000 -0.00241 -0.00241 1.74674 A6 2.11257 0.00017 0.00000 -0.00037 -0.00037 2.11220 A7 2.10322 -0.00014 0.00000 -0.00001 -0.00001 2.10321 A8 2.06079 -0.00002 0.00000 0.00010 0.00010 2.06089 A9 2.12210 0.00010 0.00000 -0.00003 -0.00003 2.12207 A10 2.05201 -0.00002 0.00000 0.00002 0.00002 2.05203 A11 2.10228 -0.00008 0.00000 -0.00003 -0.00003 2.10225 A12 2.11807 -0.00001 0.00000 -0.00015 -0.00015 2.11792 A13 2.14325 0.00000 0.00000 0.00038 0.00038 2.14363 A14 1.96348 -0.00002 0.00000 -0.00050 -0.00050 1.96298 A15 2.04135 -0.00001 0.00000 0.00007 0.00007 2.04142 A16 2.12381 0.00002 0.00000 -0.00001 -0.00001 2.12379 A17 2.11797 -0.00001 0.00000 -0.00006 -0.00006 2.11792 A18 2.12236 0.00002 0.00000 -0.00003 -0.00003 2.12232 A19 2.04265 -0.00001 0.00000 0.00002 0.00002 2.04267 A20 2.11818 -0.00001 0.00000 0.00001 0.00001 2.11819 A21 2.10864 0.00000 0.00000 -0.00004 -0.00005 2.10859 A22 2.12099 0.00000 0.00000 -0.00001 0.00000 2.12099 A23 2.05354 0.00000 0.00000 0.00006 0.00006 2.05360 A24 2.09831 0.00000 0.00000 -0.00007 -0.00007 2.09824 A25 2.12734 0.00000 0.00000 -0.00001 -0.00001 2.12733 A26 2.05751 0.00000 0.00000 0.00008 0.00008 2.05759 A27 2.11879 0.00018 0.00000 -0.00079 -0.00079 2.11800 A28 1.98787 0.00013 0.00000 -0.00202 -0.00201 1.98586 A29 2.27780 -0.00002 0.00000 -0.00024 -0.00024 2.27756 D1 -0.37365 0.00003 0.00000 -0.00506 -0.00506 -0.37871 D2 2.89361 0.00000 0.00000 -0.00241 -0.00241 2.89120 D3 1.03571 0.00020 0.00000 0.00305 0.00305 1.03876 D4 -1.98022 0.00017 0.00000 0.00570 0.00570 -1.97452 D5 2.90639 0.00013 0.00000 0.00128 0.00128 2.90767 D6 -0.10954 0.00010 0.00000 0.00393 0.00393 -0.10561 D7 -0.69705 0.00003 0.00000 -0.00188 -0.00189 -0.69894 D8 -2.87459 0.00000 0.00000 -0.00199 -0.00199 -2.87658 D9 -0.02198 0.00007 0.00000 -0.00141 -0.00141 -0.02339 D10 -3.03904 0.00002 0.00000 -0.00108 -0.00108 -3.04012 D11 2.99691 0.00009 0.00000 -0.00401 -0.00401 2.99291 D12 -0.02014 0.00004 0.00000 -0.00367 -0.00367 -0.02381 D13 -0.09882 0.00002 0.00000 -0.00102 -0.00102 -0.09984 D14 3.05356 -0.00001 0.00000 -0.00131 -0.00131 3.05225 D15 -3.11840 -0.00002 0.00000 0.00158 0.00158 -3.11682 D16 0.03398 -0.00004 0.00000 0.00130 0.00130 0.03528 D17 -3.06053 -0.00006 0.00000 0.00307 0.00307 -3.05746 D18 0.46872 0.00004 0.00000 0.00404 0.00404 0.47276 D19 -0.04702 0.00000 0.00000 0.00273 0.00273 -0.04428 D20 -2.80095 0.00010 0.00000 0.00370 0.00370 -2.79725 D21 -0.00302 -0.00001 0.00000 0.00259 0.00259 -0.00043 D22 3.14007 0.00000 0.00000 0.00314 0.00314 -3.13997 D23 -3.02156 -0.00007 0.00000 0.00292 0.00292 -3.01864 D24 0.12153 -0.00006 0.00000 0.00347 0.00347 0.12500 D25 -0.02365 0.00002 0.00000 0.00231 0.00231 -0.02134 D26 3.12546 0.00002 0.00000 0.00268 0.00268 3.12814 D27 3.12921 0.00000 0.00000 0.00201 0.00201 3.13122 D28 -0.00487 0.00000 0.00000 0.00238 0.00238 -0.00249 D29 0.01424 -0.00001 0.00000 0.00098 0.00098 0.01521 D30 -3.13305 0.00001 0.00000 0.00237 0.00237 -3.13068 D31 -3.12892 -0.00003 0.00000 0.00040 0.00040 -3.12851 D32 0.00698 0.00000 0.00000 0.00179 0.00180 0.00878 D33 -0.00093 0.00001 0.00000 -0.00353 -0.00352 -0.00446 D34 3.13344 0.00001 0.00000 -0.00388 -0.00388 3.12956 D35 -3.13704 -0.00002 0.00000 -0.00486 -0.00486 3.14128 D36 -0.00267 -0.00002 0.00000 -0.00522 -0.00522 -0.00789 D37 1.78152 -0.00001 0.00000 0.00116 0.00117 1.78268 D38 2.34473 0.00001 0.00000 0.00043 0.00042 2.34515 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.011130 0.001800 NO RMS Displacement 0.003818 0.001200 NO Predicted change in Energy=-5.856812D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202958 1.943688 -0.677417 2 6 0 0.737293 0.989230 -0.397860 3 6 0 0.579386 -0.383618 -0.869746 4 6 0 -0.526117 -0.776014 -1.585695 5 1 0 1.927284 2.305872 0.872140 6 1 0 -0.908006 1.877472 -1.498894 7 6 0 1.840511 1.280219 0.512396 8 6 0 1.558692 -1.369773 -0.420541 9 1 0 -0.676718 -1.810557 -1.867361 10 6 0 2.579150 -1.032142 0.402918 11 6 0 2.725045 0.325914 0.885443 12 1 0 1.433481 -2.391008 -0.779134 13 1 0 3.315145 -1.767037 0.729370 14 1 0 3.555602 0.541982 1.553883 15 8 0 -1.838696 1.005541 0.246990 16 16 0 -2.042481 -0.428536 0.147198 17 8 0 -1.783129 -1.468248 1.087771 18 1 0 -0.222294 2.901049 -0.170826 19 1 0 -1.103187 -0.092120 -2.196928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368655 0.000000 3 C 2.462805 1.460247 0.000000 4 C 2.885513 2.474519 1.374298 0.000000 5 H 2.658992 2.182322 3.476256 4.643076 0.000000 6 H 1.084574 2.169852 2.778613 2.682231 3.720779 7 C 2.455934 1.459566 2.503819 3.772402 1.090371 8 C 3.761439 2.498020 1.460591 2.461009 3.913726 9 H 3.966708 3.463765 2.146902 1.082725 5.588442 10 C 4.214596 2.849496 2.457501 3.696331 3.433284 11 C 3.692280 2.457237 2.861464 4.229755 2.134674 12 H 4.634423 3.472183 2.183415 2.664352 5.003122 13 H 5.303356 3.938651 3.457657 4.593141 4.305245 14 H 4.590235 3.457195 3.948237 5.315496 2.495496 15 O 2.100068 2.655526 3.003995 2.873245 4.032900 16 S 3.113082 3.167695 2.812540 2.328738 4.874584 17 O 4.153810 3.820841 3.254193 3.034252 5.296947 18 H 1.083304 2.151140 3.452567 3.951577 2.462255 19 H 2.695151 2.791653 2.162738 1.083663 4.934906 6 7 8 9 10 6 H 0.000000 7 C 3.457795 0.000000 8 C 4.218061 2.823517 0.000000 9 H 3.713599 4.642476 2.699007 0.000000 10 C 4.923718 2.429936 1.354035 4.044845 0.000000 11 C 4.614267 1.353611 2.437484 4.869747 1.448597 12 H 4.921436 3.913008 1.089582 2.444198 2.134554 13 H 6.006880 3.392255 2.136642 4.762339 1.090106 14 H 5.570168 2.138043 3.397176 5.928902 2.180836 15 O 2.162073 3.698980 4.198805 3.708245 4.867630 16 S 3.051938 4.258032 3.765197 2.798882 4.667891 17 O 4.318624 4.584310 3.667761 3.173976 4.437194 18 H 1.811540 2.710912 4.634025 5.028316 4.862845 19 H 2.098723 4.229552 3.445801 1.800976 4.604611 11 12 13 14 15 11 C 0.000000 12 H 3.438113 0.000000 13 H 2.180143 2.491101 0.000000 14 H 1.087806 4.306831 2.463577 0.000000 15 O 4.658030 4.826657 5.872134 5.569677 0.000000 16 S 4.882982 4.097768 5.552897 5.853136 1.451917 17 O 4.856294 3.831893 5.119582 5.723664 2.613356 18 H 4.053866 5.578306 5.925779 4.776224 2.525921 19 H 4.932659 3.705362 5.557897 6.014564 2.778232 16 17 18 19 16 S 0.000000 17 O 1.425813 0.000000 18 H 3.807933 4.807393 0.000000 19 H 2.547622 3.625644 3.720232 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 0.133212 2.019444 0.529115 2 6 0 -0.760925 0.998047 0.354520 3 6 0 -0.491183 -0.336614 0.882005 4 6 0 0.676338 -0.625387 1.546988 5 1 0 -2.102088 2.174296 -0.902560 6 1 0 0.887712 2.037802 1.308021 7 6 0 -1.931230 1.175713 -0.499385 8 6 0 -1.432167 -1.400766 0.542220 9 1 0 0.906788 -1.633156 1.868841 10 6 0 -2.517833 -1.167203 -0.232499 11 6 0 -2.775313 0.152863 -0.770610 12 1 0 -1.223351 -2.392744 0.941675 13 1 0 -3.224764 -1.960154 -0.477055 14 1 0 -3.655208 0.284504 -1.396531 15 8 0 1.767125 1.132111 -0.447233 16 16 0 2.064665 -0.280326 -0.290537 17 8 0 1.815683 -1.381198 -1.161762 18 1 0 0.063737 2.948515 -0.023649 19 1 0 1.244680 0.122251 2.087684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6563772 0.8107994 0.6894260 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0634133660 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_EXO_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001085 0.000183 0.000794 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.540664779300E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127180 0.000051450 -0.000103780 2 6 -0.000069141 -0.000000425 0.000025390 3 6 -0.000097373 -0.000024543 0.000006417 4 6 -0.000064482 0.000027982 0.000135490 5 1 -0.000011150 -0.000003373 0.000018092 6 1 -0.000050630 -0.000036073 0.000067356 7 6 0.000004541 0.000013911 -0.000006833 8 6 0.000000393 0.000000006 -0.000010278 9 1 0.000029012 0.000040735 -0.000014608 10 6 0.000018970 0.000004990 -0.000026714 11 6 -0.000001173 0.000000595 -0.000000407 12 1 -0.000004275 -0.000004352 0.000009640 13 1 -0.000033122 -0.000014802 0.000044281 14 1 0.000030357 0.000013870 -0.000039327 15 8 0.000056627 -0.000020283 -0.000094923 16 16 0.000110577 -0.000030087 -0.000111793 17 8 0.000002279 0.000025771 -0.000023952 18 1 -0.000038843 -0.000043259 0.000058529 19 1 -0.000009746 -0.000002114 0.000067420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135490 RMS 0.000049294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000483016 RMS 0.000108173 Search for a saddle point. Step number 19 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 10 11 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 --- -0.05604 0.00310 0.00743 0.00843 0.01081 Eigenvalues --- 0.01614 0.01777 0.01925 0.02207 0.02241 Eigenvalues --- 0.02367 0.02509 0.02895 0.03025 0.03253 Eigenvalues --- 0.03679 0.05809 0.07360 0.07545 0.08478 Eigenvalues --- 0.08867 0.10359 0.10770 0.10940 0.11162 Eigenvalues --- 0.11210 0.13219 0.14753 0.14886 0.16434 Eigenvalues --- 0.17569 0.23018 0.25609 0.26262 0.26448 Eigenvalues --- 0.27002 0.27238 0.27608 0.28056 0.28105 Eigenvalues --- 0.33240 0.39863 0.40677 0.44039 0.45368 Eigenvalues --- 0.50259 0.58031 0.64899 0.70002 0.71158 Eigenvalues --- 0.79962 Eigenvectors required to have negative eigenvalues: R3 D18 D1 D20 D2 1 -0.60781 0.29280 -0.25639 0.24363 -0.19667 D19 A29 D11 R12 D5 1 -0.19151 -0.17615 -0.16969 -0.16961 -0.16183 RFO step: Lambda0=1.782212513D-06 Lambda=-4.99077681D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00315585 RMS(Int)= 0.00000385 Iteration 2 RMS(Cart)= 0.00000504 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58638 -0.00014 0.00000 -0.00045 -0.00045 2.58593 R2 2.04955 0.00000 0.00000 -0.00008 -0.00008 2.04947 R3 3.96855 -0.00014 0.00000 0.00598 0.00598 3.97453 R4 2.04715 -0.00001 0.00000 -0.00004 -0.00004 2.04710 R5 2.75947 -0.00011 0.00000 0.00020 0.00020 2.75967 R6 2.75818 -0.00001 0.00000 0.00019 0.00019 2.75837 R7 2.59705 -0.00008 0.00000 -0.00006 -0.00006 2.59698 R8 2.76012 -0.00001 0.00000 0.00001 0.00001 2.76013 R9 2.04605 -0.00004 0.00000 -0.00004 -0.00004 2.04601 R10 2.04783 -0.00003 0.00000 0.00012 0.00012 2.04795 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 4.08573 -0.00009 0.00000 -0.00375 -0.00375 4.08197 R13 2.55795 0.00001 0.00000 -0.00007 -0.00007 2.55788 R14 2.55876 0.00001 0.00000 -0.00003 -0.00003 2.55872 R15 2.05901 0.00000 0.00000 0.00003 0.00003 2.05904 R16 2.73745 0.00003 0.00000 0.00009 0.00009 2.73755 R17 2.06000 0.00000 0.00000 0.00001 0.00001 2.06001 R18 2.05565 0.00000 0.00000 0.00002 0.00002 2.05568 R19 2.74373 0.00000 0.00000 -0.00020 -0.00020 2.74353 R20 2.69440 -0.00003 0.00000 0.00010 0.00010 2.69450 A1 2.16364 0.00006 0.00000 0.00055 0.00054 2.16418 A2 1.70485 -0.00048 0.00000 -0.00078 -0.00078 1.70407 A3 2.13298 0.00002 0.00000 -0.00004 -0.00004 2.13294 A4 1.97855 -0.00005 0.00000 0.00006 0.00006 1.97861 A5 1.74674 0.00034 0.00000 0.00121 0.00121 1.74796 A6 2.11220 -0.00024 0.00000 0.00025 0.00025 2.11244 A7 2.10321 0.00019 0.00000 -0.00001 -0.00001 2.10320 A8 2.06089 0.00004 0.00000 -0.00003 -0.00003 2.06086 A9 2.12207 -0.00013 0.00000 0.00002 0.00002 2.12209 A10 2.05203 0.00003 0.00000 0.00001 0.00001 2.05204 A11 2.10225 0.00010 0.00000 0.00000 0.00000 2.10225 A12 2.11792 0.00000 0.00000 -0.00009 -0.00009 2.11783 A13 2.14363 -0.00001 0.00000 -0.00047 -0.00047 2.14315 A14 1.96298 0.00001 0.00000 0.00002 0.00002 1.96300 A15 2.04142 0.00002 0.00000 -0.00003 -0.00003 2.04140 A16 2.12379 -0.00004 0.00000 -0.00002 -0.00002 2.12377 A17 2.11792 0.00002 0.00000 0.00005 0.00005 2.11797 A18 2.12232 -0.00003 0.00000 0.00001 0.00001 2.12233 A19 2.04267 0.00002 0.00000 0.00004 0.00004 2.04271 A20 2.11819 0.00001 0.00000 -0.00005 -0.00004 2.11815 A21 2.10859 0.00000 0.00000 0.00003 0.00003 2.10862 A22 2.12099 0.00000 0.00000 -0.00002 -0.00002 2.12097 A23 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A24 2.09824 0.00000 0.00000 0.00003 0.00003 2.09828 A25 2.12733 0.00000 0.00000 0.00000 0.00000 2.12732 A26 2.05759 0.00000 0.00000 -0.00003 -0.00003 2.05756 A27 2.11800 -0.00030 0.00000 -0.00004 -0.00004 2.11796 A28 1.98586 -0.00021 0.00000 0.00101 0.00101 1.98687 A29 2.27756 -0.00001 0.00000 -0.00042 -0.00042 2.27714 D1 -0.37871 -0.00002 0.00000 0.00327 0.00327 -0.37544 D2 2.89120 0.00002 0.00000 0.00134 0.00134 2.89254 D3 1.03876 -0.00032 0.00000 -0.00276 -0.00276 1.03600 D4 -1.97452 -0.00028 0.00000 -0.00468 -0.00468 -1.97920 D5 2.90767 -0.00023 0.00000 -0.00183 -0.00183 2.90584 D6 -0.10561 -0.00019 0.00000 -0.00375 -0.00376 -0.10936 D7 -0.69894 -0.00002 0.00000 0.00170 0.00170 -0.69724 D8 -2.87658 0.00000 0.00000 0.00163 0.00164 -2.87494 D9 -0.02339 -0.00008 0.00000 0.00137 0.00137 -0.02202 D10 -3.04012 -0.00002 0.00000 0.00112 0.00112 -3.03900 D11 2.99291 -0.00011 0.00000 0.00325 0.00325 2.99616 D12 -0.02381 -0.00005 0.00000 0.00300 0.00300 -0.02082 D13 -0.09984 -0.00003 0.00000 0.00083 0.00083 -0.09901 D14 3.05225 0.00000 0.00000 0.00102 0.00102 3.05328 D15 -3.11682 0.00004 0.00000 -0.00106 -0.00106 -3.11787 D16 0.03528 0.00007 0.00000 -0.00087 -0.00087 0.03441 D17 -3.05746 0.00000 0.00000 -0.00325 -0.00325 -3.06071 D18 0.47276 -0.00001 0.00000 -0.00153 -0.00153 0.47123 D19 -0.04428 -0.00006 0.00000 -0.00299 -0.00299 -0.04727 D20 -2.79725 -0.00008 0.00000 -0.00127 -0.00127 -2.79852 D21 -0.00043 0.00001 0.00000 -0.00236 -0.00236 -0.00279 D22 -3.13997 -0.00002 0.00000 -0.00294 -0.00294 3.14027 D23 -3.01864 0.00009 0.00000 -0.00262 -0.00262 -3.02126 D24 0.12500 0.00006 0.00000 -0.00319 -0.00319 0.12181 D25 -0.02134 -0.00004 0.00000 -0.00203 -0.00203 -0.02336 D26 3.12814 -0.00004 0.00000 -0.00220 -0.00220 3.12594 D27 3.13122 -0.00001 0.00000 -0.00182 -0.00182 3.12939 D28 -0.00249 -0.00001 0.00000 -0.00200 -0.00200 -0.00449 D29 0.01521 0.00001 0.00000 -0.00049 -0.00049 0.01473 D30 -3.13068 -0.00003 0.00000 -0.00156 -0.00156 -3.13224 D31 -3.12851 0.00005 0.00000 0.00011 0.00011 -3.12840 D32 0.00878 0.00001 0.00000 -0.00096 -0.00096 0.00781 D33 -0.00446 0.00000 0.00000 0.00276 0.00276 -0.00169 D34 3.12956 0.00000 0.00000 0.00293 0.00293 3.13249 D35 3.14128 0.00004 0.00000 0.00380 0.00380 -3.13811 D36 -0.00789 0.00004 0.00000 0.00396 0.00396 -0.00392 D37 1.78268 0.00001 0.00000 -0.00100 -0.00099 1.78169 D38 2.34515 -0.00003 0.00000 -0.00058 -0.00059 2.34456 Item Value Threshold Converged? Maximum Force 0.000483 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.009674 0.001800 NO RMS Displacement 0.003156 0.001200 NO Predicted change in Energy=-1.604251D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202283 1.944653 -0.676503 2 6 0 0.737271 0.989842 -0.396971 3 6 0 0.578794 -0.383172 -0.868512 4 6 0 -0.526117 -0.774971 -1.585638 5 1 0 1.929988 2.307039 0.870024 6 1 0 -0.909585 1.877889 -1.495939 7 6 0 1.842179 1.281114 0.511306 8 6 0 1.556917 -1.369895 -0.417966 9 1 0 -0.675629 -1.809031 -1.869565 10 6 0 2.578371 -1.032174 0.404192 11 6 0 2.726969 0.326774 0.883520 12 1 0 1.429684 -2.391789 -0.774015 13 1 0 3.312641 -1.767854 0.732775 14 1 0 3.559890 0.543463 1.548829 15 8 0 -1.841213 1.002276 0.245137 16 16 0 -2.042732 -0.431924 0.144020 17 8 0 -1.782769 -1.471594 1.084552 18 1 0 -0.221955 2.901422 -0.168858 19 1 0 -1.102415 -0.090155 -2.196683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368417 0.000000 3 C 2.462868 1.460354 0.000000 4 C 2.885784 2.474599 1.374264 0.000000 5 H 2.658882 2.182397 3.476416 4.643437 0.000000 6 H 1.084530 2.169906 2.778728 2.681931 3.720903 7 C 2.455810 1.459667 2.503975 3.772729 1.090372 8 C 3.761364 2.498123 1.460595 2.460980 3.913814 9 H 3.967064 3.463886 2.146801 1.082704 5.588972 10 C 4.214432 2.849572 2.457496 3.696406 3.433328 11 C 3.692116 2.457278 2.861520 4.230030 2.134668 12 H 4.634389 3.472323 2.183457 2.664206 5.003214 13 H 5.303157 3.938749 3.457656 4.593139 4.305266 14 H 4.590140 3.457249 3.948307 5.315882 2.495507 15 O 2.103233 2.657261 3.002685 2.870509 4.039164 16 S 3.115867 3.168991 2.810693 2.325837 4.879702 17 O 4.155718 3.821541 3.252092 3.032222 5.301759 18 H 1.083281 2.150881 3.452431 3.951664 2.462402 19 H 2.694740 2.791022 2.162489 1.083729 4.934237 6 7 8 9 10 6 H 0.000000 7 C 3.457944 0.000000 8 C 4.218264 2.823609 0.000000 9 H 3.713180 4.642941 2.698933 0.000000 10 C 4.923900 2.429970 1.354019 4.044995 0.000000 11 C 4.614358 1.353573 2.437534 4.870196 1.448647 12 H 4.921738 3.913109 1.089600 2.443804 2.134527 13 H 6.007145 3.392272 2.136620 4.762370 1.090112 14 H 5.570234 2.138016 3.397223 5.929525 2.180873 15 O 2.160087 3.703509 4.196926 3.705941 4.867957 16 S 3.051020 4.261681 3.762059 2.796412 4.667181 17 O 4.317455 4.587620 3.663524 3.172764 4.435710 18 H 1.811518 2.710843 4.633637 5.028578 4.862447 19 H 2.097956 4.228974 3.445812 1.801024 4.604360 11 12 13 14 15 11 C 0.000000 12 H 3.438162 0.000000 13 H 2.180184 2.491032 0.000000 14 H 1.087818 4.306865 2.463587 0.000000 15 O 4.661772 4.822563 5.871424 5.575127 0.000000 16 S 4.885952 4.091642 5.550798 5.857836 1.451814 17 O 4.859247 3.823726 5.116124 5.728876 2.613056 18 H 4.053697 5.577832 5.925238 4.776271 2.529851 19 H 4.932105 3.705811 5.557798 6.013936 2.775195 16 17 18 19 16 S 0.000000 17 O 1.425866 0.000000 18 H 3.811078 4.809413 0.000000 19 H 2.545563 3.624604 3.719787 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 0.129459 2.021904 0.525065 2 6 0 -0.762503 0.998600 0.352387 3 6 0 -0.489651 -0.335192 0.880766 4 6 0 0.678336 -0.620761 1.546244 5 1 0 -2.109169 2.171876 -0.901715 6 1 0 0.886760 2.041803 1.301149 7 6 0 -1.935407 1.173754 -0.498641 8 6 0 -1.428119 -1.401769 0.541606 9 1 0 0.909666 -1.627269 1.871325 10 6 0 -2.515740 -1.170682 -0.231082 11 6 0 -2.778318 0.149270 -0.767141 12 1 0 -1.215494 -2.393639 0.939363 13 1 0 -3.219992 -1.965809 -0.476331 14 1 0 -3.661168 0.279470 -1.389211 15 8 0 1.767535 1.132167 -0.448928 16 16 0 2.065257 -0.279813 -0.289438 17 8 0 1.816647 -1.382045 -1.159134 18 1 0 0.058358 2.949618 -0.029723 19 1 0 1.245131 0.129237 2.085423 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573835 0.8108051 0.6889505 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0637583744 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_EXO_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000749 -0.000179 -0.000562 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.540823144723E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017559 0.000000215 0.000027149 2 6 0.000013458 -0.000004613 -0.000011676 3 6 0.000021111 0.000003520 0.000007265 4 6 0.000015977 0.000007109 -0.000020751 5 1 0.000001098 0.000000595 -0.000001222 6 1 0.000002251 0.000001675 -0.000003702 7 6 -0.000003695 0.000001209 -0.000003662 8 6 -0.000005379 0.000000761 0.000001300 9 1 -0.000009447 -0.000001572 0.000007174 10 6 0.000002202 0.000003578 0.000000231 11 6 -0.000001058 -0.000004147 0.000001993 12 1 -0.000000513 -0.000000403 0.000000577 13 1 -0.000000396 -0.000000333 0.000000856 14 1 0.000000719 0.000000171 -0.000000787 15 8 0.000003333 -0.000007477 -0.000007336 16 16 -0.000028307 0.000001471 0.000009059 17 8 0.000004685 -0.000004161 0.000001796 18 1 0.000007160 0.000003990 -0.000008640 19 1 -0.000005641 -0.000001588 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028307 RMS 0.000008509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000045942 RMS 0.000009441 Search for a saddle point. Step number 20 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 10 11 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05406 0.00512 0.00704 0.00846 0.01051 Eigenvalues --- 0.01592 0.01845 0.01983 0.02219 0.02256 Eigenvalues --- 0.02439 0.02527 0.02912 0.03025 0.03280 Eigenvalues --- 0.03646 0.05896 0.07387 0.07577 0.08509 Eigenvalues --- 0.08874 0.10360 0.10774 0.10940 0.11162 Eigenvalues --- 0.11210 0.13260 0.14753 0.14893 0.16434 Eigenvalues --- 0.17660 0.23172 0.25733 0.26262 0.26476 Eigenvalues --- 0.27020 0.27239 0.27620 0.28059 0.28123 Eigenvalues --- 0.33568 0.39863 0.40721 0.44182 0.45591 Eigenvalues --- 0.50426 0.58544 0.64899 0.70026 0.71199 Eigenvalues --- 0.80674 Eigenvectors required to have negative eigenvalues: R3 D18 D1 D20 D2 1 -0.60430 0.31309 -0.30861 0.25126 -0.22685 A29 D19 D5 R19 D11 1 -0.17916 -0.17311 -0.17242 0.14327 -0.13874 RFO step: Lambda0=1.240577541D-08 Lambda=-7.07598554D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046140 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58593 0.00001 0.00000 0.00008 0.00008 2.58601 R2 2.04947 0.00001 0.00000 0.00003 0.00003 2.04949 R3 3.97453 0.00002 0.00000 -0.00067 -0.00067 3.97387 R4 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R5 2.75967 -0.00001 0.00000 -0.00006 -0.00006 2.75961 R6 2.75837 0.00000 0.00000 -0.00004 -0.00004 2.75834 R7 2.59698 0.00001 0.00000 0.00005 0.00005 2.59703 R8 2.76013 0.00000 0.00000 -0.00002 -0.00002 2.76010 R9 2.04601 0.00000 0.00000 0.00000 0.00000 2.04602 R10 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 4.08197 0.00000 0.00000 -0.00057 -0.00057 4.08140 R13 2.55788 0.00000 0.00000 0.00002 0.00002 2.55790 R14 2.55872 0.00000 0.00000 0.00001 0.00001 2.55874 R15 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R16 2.73755 0.00000 0.00000 -0.00003 -0.00003 2.73752 R17 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R18 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R19 2.74353 0.00001 0.00000 0.00003 0.00003 2.74356 R20 2.69450 0.00001 0.00000 0.00001 0.00001 2.69451 A1 2.16418 0.00000 0.00000 -0.00004 -0.00004 2.16414 A2 1.70407 0.00005 0.00000 0.00030 0.00030 1.70437 A3 2.13294 -0.00001 0.00000 -0.00003 -0.00003 2.13292 A4 1.97861 0.00001 0.00000 -0.00001 -0.00001 1.97860 A5 1.74796 -0.00002 0.00000 0.00029 0.00029 1.74825 A6 2.11244 0.00001 0.00000 -0.00003 -0.00003 2.11241 A7 2.10320 -0.00001 0.00000 -0.00001 -0.00001 2.10319 A8 2.06086 0.00000 0.00000 0.00002 0.00002 2.06087 A9 2.12209 -0.00001 0.00000 -0.00003 -0.00003 2.12206 A10 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A11 2.10225 0.00000 0.00000 0.00001 0.00001 2.10226 A12 2.11783 0.00000 0.00000 0.00005 0.00005 2.11788 A13 2.14315 0.00000 0.00000 0.00006 0.00006 2.14322 A14 1.96300 0.00000 0.00000 -0.00002 -0.00002 1.96298 A15 2.04140 0.00000 0.00000 0.00002 0.00002 2.04141 A16 2.12377 0.00000 0.00000 -0.00001 -0.00001 2.12376 A17 2.11797 0.00000 0.00000 -0.00001 -0.00001 2.11796 A18 2.12233 0.00000 0.00000 -0.00001 -0.00001 2.12232 A19 2.04271 0.00000 0.00000 0.00001 0.00001 2.04272 A20 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A21 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A22 2.12097 0.00000 0.00000 -0.00001 -0.00001 2.12096 A23 2.05359 0.00000 0.00000 0.00001 0.00001 2.05359 A24 2.09828 0.00000 0.00000 -0.00001 -0.00001 2.09827 A25 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A26 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 A27 2.11796 0.00004 0.00000 0.00039 0.00039 2.11835 A28 1.98687 0.00003 0.00000 0.00024 0.00024 1.98711 A29 2.27714 0.00000 0.00000 0.00007 0.00007 2.27720 D1 -0.37544 -0.00001 0.00000 -0.00076 -0.00076 -0.37620 D2 2.89254 -0.00001 0.00000 -0.00057 -0.00057 2.89197 D3 1.03600 0.00001 0.00000 -0.00056 -0.00056 1.03544 D4 -1.97920 0.00001 0.00000 -0.00037 -0.00037 -1.97958 D5 2.90584 0.00002 0.00000 0.00000 0.00000 2.90584 D6 -0.10936 0.00002 0.00000 0.00019 0.00019 -0.10918 D7 -0.69724 -0.00001 0.00000 -0.00002 -0.00002 -0.69726 D8 -2.87494 -0.00001 0.00000 -0.00017 -0.00017 -2.87511 D9 -0.02202 0.00000 0.00000 0.00065 0.00065 -0.02138 D10 -3.03900 0.00001 0.00000 0.00075 0.00075 -3.03825 D11 2.99616 0.00000 0.00000 0.00046 0.00046 2.99662 D12 -0.02082 0.00001 0.00000 0.00056 0.00056 -0.02025 D13 -0.09901 0.00000 0.00000 -0.00051 -0.00051 -0.09952 D14 3.05328 0.00000 0.00000 -0.00049 -0.00049 3.05278 D15 -3.11787 0.00000 0.00000 -0.00033 -0.00033 -3.11820 D16 0.03441 0.00000 0.00000 -0.00031 -0.00031 0.03411 D17 -3.06071 0.00001 0.00000 0.00035 0.00035 -3.06036 D18 0.47123 0.00000 0.00000 0.00006 0.00006 0.47128 D19 -0.04727 0.00001 0.00000 0.00024 0.00024 -0.04703 D20 -2.79852 0.00000 0.00000 -0.00005 -0.00005 -2.79857 D21 -0.00279 0.00000 0.00000 -0.00045 -0.00045 -0.00324 D22 3.14027 0.00000 0.00000 -0.00046 -0.00046 3.13981 D23 -3.02126 0.00000 0.00000 -0.00034 -0.00034 -3.02160 D24 0.12181 0.00000 0.00000 -0.00035 -0.00035 0.12145 D25 -0.02336 0.00000 0.00000 -0.00010 -0.00010 -0.02346 D26 3.12594 0.00000 0.00000 -0.00012 -0.00012 3.12582 D27 3.12939 0.00000 0.00000 -0.00008 -0.00008 3.12931 D28 -0.00449 0.00000 0.00000 -0.00010 -0.00010 -0.00459 D29 0.01473 0.00000 0.00000 0.00005 0.00005 0.01478 D30 -3.13224 0.00000 0.00000 -0.00001 -0.00001 -3.13225 D31 -3.12840 0.00000 0.00000 0.00006 0.00006 -3.12834 D32 0.00781 0.00000 0.00000 0.00001 0.00001 0.00782 D33 -0.00169 0.00000 0.00000 0.00024 0.00024 -0.00146 D34 3.13249 0.00000 0.00000 0.00026 0.00026 3.13275 D35 -3.13811 0.00000 0.00000 0.00029 0.00029 -3.13782 D36 -0.00392 0.00000 0.00000 0.00031 0.00031 -0.00361 D37 1.78169 -0.00001 0.00000 -0.00015 -0.00015 1.78154 D38 2.34456 0.00000 0.00000 0.00001 0.00001 2.34457 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001293 0.001800 YES RMS Displacement 0.000461 0.001200 YES Predicted change in Energy=-2.917684D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3684 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0845 -DE/DX = 0.0 ! ! R3 R(1,15) 2.1032 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0833 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4604 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4597 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3743 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0827 -DE/DX = 0.0 ! ! R10 R(4,19) 1.0837 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,15) 2.1601 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3536 -DE/DX = 0.0 ! ! R14 R(8,10) 1.354 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0896 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4486 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0901 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0878 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.9985 -DE/DX = 0.0 ! ! A2 A(2,1,15) 97.6361 -DE/DX = 0.0 ! ! A3 A(2,1,18) 122.2086 -DE/DX = 0.0 ! ! A4 A(6,1,18) 113.3659 -DE/DX = 0.0 ! ! A5 A(15,1,18) 100.1505 -DE/DX = 0.0 ! ! A6 A(1,2,3) 121.0342 -DE/DX = 0.0 ! ! A7 A(1,2,7) 120.5043 -DE/DX = 0.0 ! ! A8 A(3,2,7) 118.0784 -DE/DX = 0.0 ! ! A9 A(2,3,4) 121.5869 -DE/DX = 0.0 ! ! A10 A(2,3,8) 117.5733 -DE/DX = 0.0 ! ! A11 A(4,3,8) 120.4499 -DE/DX = 0.0 ! ! A12 A(3,4,9) 121.3427 -DE/DX = 0.0 ! ! A13 A(3,4,19) 122.7937 -DE/DX = 0.0 ! ! A14 A(9,4,19) 112.4715 -DE/DX = 0.0 ! ! A15 A(2,7,5) 116.9635 -DE/DX = 0.0 ! ! A16 A(2,7,11) 121.6831 -DE/DX = 0.0 ! ! A17 A(5,7,11) 121.3505 -DE/DX = 0.0 ! ! A18 A(3,8,10) 121.6006 -DE/DX = 0.0 ! ! A19 A(3,8,12) 117.0384 -DE/DX = 0.0 ! ! A20 A(10,8,12) 121.3609 -DE/DX = 0.0 ! ! A21 A(8,10,11) 120.8151 -DE/DX = 0.0 ! ! A22 A(8,10,13) 121.5224 -DE/DX = 0.0 ! ! A23 A(11,10,13) 117.6618 -DE/DX = 0.0 ! ! A24 A(7,11,10) 120.2224 -DE/DX = 0.0 ! ! A25 A(7,11,14) 121.8866 -DE/DX = 0.0 ! ! A26 A(10,11,14) 117.8896 -DE/DX = 0.0 ! ! A27 A(1,15,16) 121.3502 -DE/DX = 0.0 ! ! A28 A(6,15,16) 113.8391 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.4704 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -21.5111 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 165.7306 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 59.3584 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -113.3999 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 166.4923 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -6.266 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -39.9491 -DE/DX = 0.0 ! ! D8 D(18,1,15,16) -164.7221 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.2618 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -174.1219 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 171.6674 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -1.1927 -DE/DX = 0.0 ! ! D13 D(1,2,7,5) -5.6729 -DE/DX = 0.0 ! ! D14 D(1,2,7,11) 174.94 -DE/DX = 0.0 ! ! D15 D(3,2,7,5) -178.6411 -DE/DX = 0.0 ! ! D16 D(3,2,7,11) 1.9718 -DE/DX = 0.0 ! ! D17 D(2,3,4,9) -175.3658 -DE/DX = 0.0 ! ! D18 D(2,3,4,19) 26.9994 -DE/DX = 0.0 ! ! D19 D(8,3,4,9) -2.7084 -DE/DX = 0.0 ! ! D20 D(8,3,4,19) -160.3432 -DE/DX = 0.0 ! ! D21 D(2,3,8,10) -0.16 -DE/DX = 0.0 ! ! D22 D(2,3,8,12) 179.9243 -DE/DX = 0.0 ! ! D23 D(4,3,8,10) -173.1053 -DE/DX = 0.0 ! ! D24 D(4,3,8,12) 6.979 -DE/DX = 0.0 ! ! D25 D(2,7,11,10) -1.3387 -DE/DX = 0.0 ! ! D26 D(2,7,11,14) 179.1033 -DE/DX = 0.0 ! ! D27 D(5,7,11,10) 179.301 -DE/DX = 0.0 ! ! D28 D(5,7,11,14) -0.2571 -DE/DX = 0.0 ! ! D29 D(3,8,10,11) 0.8439 -DE/DX = 0.0 ! ! D30 D(3,8,10,13) -179.4643 -DE/DX = 0.0 ! ! D31 D(12,8,10,11) -179.244 -DE/DX = 0.0 ! ! D32 D(12,8,10,13) 0.4477 -DE/DX = 0.0 ! ! D33 D(8,10,11,7) -0.097 -DE/DX = 0.0 ! ! D34 D(8,10,11,14) 179.4784 -DE/DX = 0.0 ! ! D35 D(13,10,11,7) -179.8003 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) -0.2249 -DE/DX = 0.0 ! ! D37 D(1,15,16,17) 102.0832 -DE/DX = 0.0 ! ! D38 D(6,15,16,17) 134.3336 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202283 1.944653 -0.676503 2 6 0 0.737271 0.989842 -0.396971 3 6 0 0.578794 -0.383172 -0.868512 4 6 0 -0.526117 -0.774971 -1.585638 5 1 0 1.929988 2.307039 0.870024 6 1 0 -0.909585 1.877889 -1.495939 7 6 0 1.842179 1.281114 0.511306 8 6 0 1.556917 -1.369895 -0.417966 9 1 0 -0.675629 -1.809031 -1.869565 10 6 0 2.578371 -1.032174 0.404192 11 6 0 2.726969 0.326774 0.883520 12 1 0 1.429684 -2.391789 -0.774015 13 1 0 3.312641 -1.767854 0.732775 14 1 0 3.559890 0.543463 1.548829 15 8 0 -1.841213 1.002276 0.245137 16 16 0 -2.042732 -0.431924 0.144020 17 8 0 -1.782769 -1.471594 1.084552 18 1 0 -0.221955 2.901422 -0.168858 19 1 0 -1.102415 -0.090155 -2.196683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368417 0.000000 3 C 2.462868 1.460354 0.000000 4 C 2.885784 2.474599 1.374264 0.000000 5 H 2.658882 2.182397 3.476416 4.643437 0.000000 6 H 1.084530 2.169906 2.778728 2.681931 3.720903 7 C 2.455810 1.459667 2.503975 3.772729 1.090372 8 C 3.761364 2.498123 1.460595 2.460980 3.913814 9 H 3.967064 3.463886 2.146801 1.082704 5.588972 10 C 4.214432 2.849572 2.457496 3.696406 3.433328 11 C 3.692116 2.457278 2.861520 4.230030 2.134668 12 H 4.634389 3.472323 2.183457 2.664206 5.003214 13 H 5.303157 3.938749 3.457656 4.593139 4.305266 14 H 4.590140 3.457249 3.948307 5.315882 2.495507 15 O 2.103233 2.657261 3.002685 2.870509 4.039164 16 S 3.115867 3.168991 2.810693 2.325837 4.879702 17 O 4.155718 3.821541 3.252092 3.032222 5.301759 18 H 1.083281 2.150881 3.452431 3.951664 2.462402 19 H 2.694740 2.791022 2.162489 1.083729 4.934237 6 7 8 9 10 6 H 0.000000 7 C 3.457944 0.000000 8 C 4.218264 2.823609 0.000000 9 H 3.713180 4.642941 2.698933 0.000000 10 C 4.923900 2.429970 1.354019 4.044995 0.000000 11 C 4.614358 1.353573 2.437534 4.870196 1.448647 12 H 4.921738 3.913109 1.089600 2.443804 2.134527 13 H 6.007145 3.392272 2.136620 4.762370 1.090112 14 H 5.570234 2.138016 3.397223 5.929525 2.180873 15 O 2.160087 3.703509 4.196926 3.705941 4.867957 16 S 3.051020 4.261681 3.762059 2.796412 4.667181 17 O 4.317455 4.587620 3.663524 3.172764 4.435710 18 H 1.811518 2.710843 4.633637 5.028578 4.862447 19 H 2.097956 4.228974 3.445812 1.801024 4.604360 11 12 13 14 15 11 C 0.000000 12 H 3.438162 0.000000 13 H 2.180184 2.491032 0.000000 14 H 1.087818 4.306865 2.463587 0.000000 15 O 4.661772 4.822563 5.871424 5.575127 0.000000 16 S 4.885952 4.091642 5.550798 5.857836 1.451814 17 O 4.859247 3.823726 5.116124 5.728876 2.613056 18 H 4.053697 5.577832 5.925238 4.776271 2.529851 19 H 4.932105 3.705811 5.557798 6.013936 2.775195 16 17 18 19 16 S 0.000000 17 O 1.425866 0.000000 18 H 3.811078 4.809413 0.000000 19 H 2.545563 3.624604 3.719787 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 0.129459 2.021904 0.525065 2 6 0 -0.762503 0.998600 0.352387 3 6 0 -0.489651 -0.335192 0.880766 4 6 0 0.678336 -0.620761 1.546244 5 1 0 -2.109169 2.171876 -0.901715 6 1 0 0.886760 2.041803 1.301149 7 6 0 -1.935407 1.173754 -0.498641 8 6 0 -1.428119 -1.401769 0.541606 9 1 0 0.909666 -1.627269 1.871325 10 6 0 -2.515740 -1.170682 -0.231082 11 6 0 -2.778318 0.149270 -0.767141 12 1 0 -1.215494 -2.393639 0.939363 13 1 0 -3.219992 -1.965809 -0.476331 14 1 0 -3.661168 0.279470 -1.389211 15 8 0 1.767535 1.132167 -0.448928 16 16 0 2.065257 -0.279813 -0.289438 17 8 0 1.816647 -1.382045 -1.159134 18 1 0 0.058358 2.949618 -0.029723 19 1 0 1.245131 0.129237 2.085423 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573835 0.8108051 0.6889505 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01591 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74638 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59128 -0.56409 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51030 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39987 -0.37829 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03548 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14091 0.14310 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23312 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.101618 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.141827 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808509 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.529554 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856474 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848857 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 4.079300 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.243006 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.826408 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.058303 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.209036 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838221 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857451 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846396 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645468 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808448 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621895 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852563 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826668 Mulliken charges: 1 1 C -0.101618 2 C -0.141827 3 C 0.191491 4 C -0.529554 5 H 0.143526 6 H 0.151143 7 C -0.079300 8 C -0.243006 9 H 0.173592 10 C -0.058303 11 C -0.209036 12 H 0.161779 13 H 0.142549 14 H 0.153604 15 O -0.645468 16 S 1.191552 17 O -0.621895 18 H 0.147437 19 H 0.173332 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.196962 2 C -0.141827 3 C 0.191491 4 C -0.182630 7 C 0.064227 8 C -0.081227 10 C 0.084246 11 C -0.055431 15 O -0.645468 16 S 1.191552 17 O -0.621895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4342 Y= 1.3971 Z= 2.4964 Tot= 2.8935 N-N= 3.410637583744D+02 E-N=-6.107075296093D+02 KE=-3.438855429120D+01 1|1| IMPERIAL COLLEGE-CHWS-291|FTS|RPM6|ZDO|C8H8O2S1|ZW4415|12-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-0.2022834964,1.9446530759,-0. 676503429|C,0.7372708416,0.9898418742,-0.3969707583|C,0.5787936143,-0. 3831724279,-0.8685124755|C,-0.5261168748,-0.774970558,-1.5856380562|H, 1.9299875889,2.3070387485,0.8700241548|H,-0.9095845103,1.8778887337,-1 .4959386439|C,1.8421791148,1.2811138209,0.511306434|C,1.5569173256,-1. 3698948215,-0.4179661045|H,-0.6756285518,-1.8090309615,-1.8695647542|C ,2.5783709927,-1.0321740509,0.4041915864|C,2.7269685375,0.3267744822,0 .8835203768|H,1.429683857,-2.391789265,-0.7740145645|H,3.3126412146,-1 .7678537059,0.7327753754|H,3.5598898602,0.5434634708,1.54882941|O,-1.8 412132588,1.0022757041,0.2451370014|S,-2.0427317138,-0.4319238043,0.14 40202948|O,-1.7827693832,-1.4715938849,1.0845517682|H,-0.2219547899,2. 9014223722,-0.1688579721|H,-1.1024153682,-0.0901548025,-2.1966826438|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD=3.667e-009|RMSF= 8.509e-006|Dipole=0.1982213,0.5099353,-0.9983215|PG=C01 [X(C8H8O2S1)]| |@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 14:19:00 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_EXO_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2022834964,1.9446530759,-0.676503429 C,0,0.7372708416,0.9898418742,-0.3969707583 C,0,0.5787936143,-0.3831724279,-0.8685124755 C,0,-0.5261168748,-0.774970558,-1.5856380562 H,0,1.9299875889,2.3070387485,0.8700241548 H,0,-0.9095845103,1.8778887337,-1.4959386439 C,0,1.8421791148,1.2811138209,0.511306434 C,0,1.5569173256,-1.3698948215,-0.4179661045 H,0,-0.6756285518,-1.8090309615,-1.8695647542 C,0,2.5783709927,-1.0321740509,0.4041915864 C,0,2.7269685375,0.3267744822,0.8835203768 H,0,1.429683857,-2.391789265,-0.7740145645 H,0,3.3126412146,-1.7678537059,0.7327753754 H,0,3.5598898602,0.5434634708,1.54882941 O,0,-1.8412132588,1.0022757041,0.2451370014 S,0,-2.0427317138,-0.4319238043,0.1440202948 O,0,-1.7827693832,-1.4715938849,1.0845517682 H,0,-0.2219547899,2.9014223722,-0.1688579721 H,0,-1.1024153682,-0.0901548025,-2.1966826438 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3684 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0845 calculate D2E/DX2 analytically ! ! R3 R(1,15) 2.1032 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0833 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4604 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4597 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0827 calculate D2E/DX2 analytically ! ! R10 R(4,19) 1.0837 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,15) 2.1601 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3536 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.354 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4486 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0878 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.9985 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 97.6361 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 122.2086 calculate D2E/DX2 analytically ! ! A4 A(6,1,18) 113.3659 calculate D2E/DX2 analytically ! ! A5 A(15,1,18) 100.1505 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 121.0342 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 120.5043 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 118.0784 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 121.5869 calculate D2E/DX2 analytically ! ! A10 A(2,3,8) 117.5733 calculate D2E/DX2 analytically ! ! A11 A(4,3,8) 120.4499 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 121.3427 calculate D2E/DX2 analytically ! ! A13 A(3,4,19) 122.7937 calculate D2E/DX2 analytically ! ! A14 A(9,4,19) 112.4715 calculate D2E/DX2 analytically ! ! A15 A(2,7,5) 116.9635 calculate D2E/DX2 analytically ! ! A16 A(2,7,11) 121.6831 calculate D2E/DX2 analytically ! ! A17 A(5,7,11) 121.3505 calculate D2E/DX2 analytically ! ! A18 A(3,8,10) 121.6006 calculate D2E/DX2 analytically ! ! A19 A(3,8,12) 117.0384 calculate D2E/DX2 analytically ! ! A20 A(10,8,12) 121.3609 calculate D2E/DX2 analytically ! ! A21 A(8,10,11) 120.8151 calculate D2E/DX2 analytically ! ! A22 A(8,10,13) 121.5224 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 117.6618 calculate D2E/DX2 analytically ! ! A24 A(7,11,10) 120.2224 calculate D2E/DX2 analytically ! ! A25 A(7,11,14) 121.8866 calculate D2E/DX2 analytically ! ! A26 A(10,11,14) 117.8896 calculate D2E/DX2 analytically ! ! A27 A(1,15,16) 121.3502 calculate D2E/DX2 analytically ! ! A28 A(6,15,16) 113.8391 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 130.4704 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -21.5111 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 165.7306 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 59.3584 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -113.3999 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 166.4923 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,7) -6.266 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -39.9491 calculate D2E/DX2 analytically ! ! D8 D(18,1,15,16) -164.7221 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.2618 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -174.1219 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) 171.6674 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,8) -1.1927 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,5) -5.6729 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,11) 174.94 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,5) -178.6411 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,11) 1.9718 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,9) -175.3658 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,19) 26.9994 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,9) -2.7084 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,19) -160.3432 calculate D2E/DX2 analytically ! ! D21 D(2,3,8,10) -0.16 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,12) 179.9243 calculate D2E/DX2 analytically ! ! D23 D(4,3,8,10) -173.1053 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,12) 6.979 calculate D2E/DX2 analytically ! ! D25 D(2,7,11,10) -1.3387 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,14) 179.1033 calculate D2E/DX2 analytically ! ! D27 D(5,7,11,10) 179.301 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,14) -0.2571 calculate D2E/DX2 analytically ! ! D29 D(3,8,10,11) 0.8439 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,13) -179.4643 calculate D2E/DX2 analytically ! ! D31 D(12,8,10,11) -179.244 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,13) 0.4477 calculate D2E/DX2 analytically ! ! D33 D(8,10,11,7) -0.097 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,14) 179.4784 calculate D2E/DX2 analytically ! ! D35 D(13,10,11,7) -179.8003 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) -0.2249 calculate D2E/DX2 analytically ! ! D37 D(1,15,16,17) 102.0832 calculate D2E/DX2 analytically ! ! D38 D(6,15,16,17) 134.3336 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 -0.202283 1.944653 -0.676503 2 6 0 0.737271 0.989842 -0.396971 3 6 0 0.578794 -0.383172 -0.868512 4 6 0 -0.526117 -0.774971 -1.585638 5 1 0 1.929988 2.307039 0.870024 6 1 0 -0.909585 1.877889 -1.495939 7 6 0 1.842179 1.281114 0.511306 8 6 0 1.556917 -1.369895 -0.417966 9 1 0 -0.675629 -1.809031 -1.869565 10 6 0 2.578371 -1.032174 0.404192 11 6 0 2.726969 0.326774 0.883520 12 1 0 1.429684 -2.391789 -0.774015 13 1 0 3.312641 -1.767854 0.732775 14 1 0 3.559890 0.543463 1.548829 15 8 0 -1.841213 1.002276 0.245137 16 16 0 -2.042732 -0.431924 0.144020 17 8 0 -1.782769 -1.471594 1.084552 18 1 0 -0.221955 2.901422 -0.168858 19 1 0 -1.102415 -0.090155 -2.196683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368417 0.000000 3 C 2.462868 1.460354 0.000000 4 C 2.885784 2.474599 1.374264 0.000000 5 H 2.658882 2.182397 3.476416 4.643437 0.000000 6 H 1.084530 2.169906 2.778728 2.681931 3.720903 7 C 2.455810 1.459667 2.503975 3.772729 1.090372 8 C 3.761364 2.498123 1.460595 2.460980 3.913814 9 H 3.967064 3.463886 2.146801 1.082704 5.588972 10 C 4.214432 2.849572 2.457496 3.696406 3.433328 11 C 3.692116 2.457278 2.861520 4.230030 2.134668 12 H 4.634389 3.472323 2.183457 2.664206 5.003214 13 H 5.303157 3.938749 3.457656 4.593139 4.305266 14 H 4.590140 3.457249 3.948307 5.315882 2.495507 15 O 2.103233 2.657261 3.002685 2.870509 4.039164 16 S 3.115867 3.168991 2.810693 2.325837 4.879702 17 O 4.155718 3.821541 3.252092 3.032222 5.301759 18 H 1.083281 2.150881 3.452431 3.951664 2.462402 19 H 2.694740 2.791022 2.162489 1.083729 4.934237 6 7 8 9 10 6 H 0.000000 7 C 3.457944 0.000000 8 C 4.218264 2.823609 0.000000 9 H 3.713180 4.642941 2.698933 0.000000 10 C 4.923900 2.429970 1.354019 4.044995 0.000000 11 C 4.614358 1.353573 2.437534 4.870196 1.448647 12 H 4.921738 3.913109 1.089600 2.443804 2.134527 13 H 6.007145 3.392272 2.136620 4.762370 1.090112 14 H 5.570234 2.138016 3.397223 5.929525 2.180873 15 O 2.160087 3.703509 4.196926 3.705941 4.867957 16 S 3.051020 4.261681 3.762059 2.796412 4.667181 17 O 4.317455 4.587620 3.663524 3.172764 4.435710 18 H 1.811518 2.710843 4.633637 5.028578 4.862447 19 H 2.097956 4.228974 3.445812 1.801024 4.604360 11 12 13 14 15 11 C 0.000000 12 H 3.438162 0.000000 13 H 2.180184 2.491032 0.000000 14 H 1.087818 4.306865 2.463587 0.000000 15 O 4.661772 4.822563 5.871424 5.575127 0.000000 16 S 4.885952 4.091642 5.550798 5.857836 1.451814 17 O 4.859247 3.823726 5.116124 5.728876 2.613056 18 H 4.053697 5.577832 5.925238 4.776271 2.529851 19 H 4.932105 3.705811 5.557798 6.013936 2.775195 16 17 18 19 16 S 0.000000 17 O 1.425866 0.000000 18 H 3.811078 4.809413 0.000000 19 H 2.545563 3.624604 3.719787 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 0.129459 2.021904 0.525065 2 6 0 -0.762503 0.998600 0.352387 3 6 0 -0.489651 -0.335192 0.880766 4 6 0 0.678336 -0.620761 1.546244 5 1 0 -2.109169 2.171876 -0.901715 6 1 0 0.886760 2.041803 1.301149 7 6 0 -1.935407 1.173754 -0.498641 8 6 0 -1.428119 -1.401769 0.541606 9 1 0 0.909666 -1.627269 1.871325 10 6 0 -2.515740 -1.170682 -0.231082 11 6 0 -2.778318 0.149270 -0.767141 12 1 0 -1.215494 -2.393639 0.939363 13 1 0 -3.219992 -1.965809 -0.476331 14 1 0 -3.661168 0.279470 -1.389211 15 8 0 1.767535 1.132167 -0.448928 16 16 0 2.065257 -0.279813 -0.289438 17 8 0 1.816647 -1.382045 -1.159134 18 1 0 0.058358 2.949618 -0.029723 19 1 0 1.245131 0.129237 2.085423 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573835 0.8108051 0.6889505 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0637583744 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_EXO_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.540823145155E-02 A.U. after 2 cycles NFock= 1 Conv=0.38D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.75D-02 Max=8.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.61D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01591 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74638 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59128 -0.56409 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51030 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39987 -0.37829 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03548 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14091 0.14310 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23312 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.101618 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.141827 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808509 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.529554 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856474 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848857 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 4.079300 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.243006 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.826408 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.058303 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.209036 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838221 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857451 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846396 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645468 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808448 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621895 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852563 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826668 Mulliken charges: 1 1 C -0.101618 2 C -0.141827 3 C 0.191491 4 C -0.529554 5 H 0.143526 6 H 0.151143 7 C -0.079300 8 C -0.243006 9 H 0.173592 10 C -0.058303 11 C -0.209036 12 H 0.161779 13 H 0.142549 14 H 0.153604 15 O -0.645468 16 S 1.191552 17 O -0.621895 18 H 0.147437 19 H 0.173332 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.196962 2 C -0.141827 3 C 0.191491 4 C -0.182630 7 C 0.064227 8 C -0.081227 10 C 0.084246 11 C -0.055431 15 O -0.645468 16 S 1.191552 17 O -0.621895 APT charges: 1 1 C 0.035115 2 C -0.389147 3 C 0.421655 4 C -0.820144 5 H 0.161272 6 H 0.133681 7 C 0.002224 8 C -0.377264 9 H 0.226180 10 C 0.092155 11 C -0.388774 12 H 0.181018 13 H 0.172869 14 H 0.194626 15 O -0.518783 16 S 1.084009 17 O -0.584809 18 H 0.187709 19 H 0.186400 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356505 2 C -0.389147 3 C 0.421655 4 C -0.407564 7 C 0.163497 8 C -0.196246 10 C 0.265024 11 C -0.194149 15 O -0.518783 16 S 1.084009 17 O -0.584809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4342 Y= 1.3971 Z= 2.4964 Tot= 2.8935 N-N= 3.410637583744D+02 E-N=-6.107075296120D+02 KE=-3.438855429123D+01 Exact polarizability: 132.250 0.518 127.164 18.911 -2.745 59.999 Approx polarizability: 99.459 5.291 124.260 19.034 1.586 50.917 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.2979 -1.7181 -1.1276 -0.3400 0.0108 0.7100 Low frequencies --- 1.8371 63.4559 84.1240 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2129215 16.0927720 44.7036011 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -333.2979 63.4559 84.1240 Red. masses -- 7.0654 7.4407 5.2918 Frc consts -- 0.4624 0.0177 0.0221 IR Inten -- 32.7118 1.6151 0.0353 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.17 -0.22 0.01 0.02 0.07 0.01 0.06 0.03 2 6 0.03 -0.07 -0.04 0.06 -0.01 0.02 -0.01 0.06 0.08 3 6 0.00 0.00 -0.06 0.03 0.02 0.10 0.06 0.05 0.01 4 6 0.22 -0.01 -0.26 0.03 0.04 0.10 0.05 0.08 0.05 5 1 0.05 0.00 0.02 0.21 -0.12 -0.26 -0.18 0.11 0.32 6 1 -0.05 0.00 0.14 -0.04 0.05 0.12 0.09 0.04 -0.05 7 6 0.05 -0.01 0.01 0.16 -0.09 -0.15 -0.06 0.07 0.16 8 6 0.01 0.02 0.02 0.03 0.01 0.15 0.20 -0.02 -0.17 9 1 0.15 -0.02 -0.25 0.03 0.06 0.15 0.08 0.09 0.04 10 6 -0.01 0.02 0.01 0.12 -0.06 0.00 0.22 -0.04 -0.20 11 6 0.00 0.00 0.02 0.21 -0.11 -0.18 0.06 0.01 0.01 12 1 0.00 0.02 0.02 -0.04 0.05 0.29 0.30 -0.05 -0.31 13 1 0.00 0.01 0.02 0.13 -0.07 0.01 0.34 -0.10 -0.38 14 1 0.00 0.04 0.04 0.30 -0.18 -0.32 0.03 0.01 0.04 15 8 -0.30 0.10 0.15 0.08 0.04 0.14 -0.11 -0.04 -0.13 16 16 -0.09 0.01 0.13 -0.10 -0.02 -0.04 -0.08 -0.02 0.00 17 8 -0.03 0.05 0.02 -0.42 0.14 -0.16 -0.17 -0.14 0.16 18 1 0.44 -0.26 -0.40 0.04 0.00 0.04 -0.04 0.06 0.05 19 1 -0.03 -0.04 0.06 0.07 0.06 0.03 -0.01 0.10 0.09 4 5 6 A A A Frequencies -- 115.1164 176.7489 223.9817 Red. masses -- 6.5557 8.9280 4.8680 Frc consts -- 0.0512 0.1643 0.1439 IR Inten -- 2.6380 1.3582 19.1988 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 2 6 -0.03 0.01 -0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 3 6 0.03 0.02 -0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 0.02 0.08 -0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 5 1 -0.25 0.00 0.11 -0.24 0.07 0.18 0.00 0.03 0.16 6 1 -0.02 0.08 -0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 7 6 -0.16 -0.01 0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 8 6 0.10 -0.03 -0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 9 1 0.02 0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 10 6 -0.02 -0.04 0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 11 6 -0.19 -0.02 0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 12 1 0.25 -0.06 -0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 13 1 0.01 -0.08 0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 14 1 -0.32 -0.01 0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 15 8 0.28 -0.01 0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 16 16 0.08 -0.07 0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 17 8 -0.21 0.10 -0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 18 1 -0.06 0.00 -0.23 -0.01 0.03 -0.21 0.27 -0.22 -0.34 19 1 -0.08 0.12 -0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 7 8 9 A A A Frequencies -- 242.6748 295.1839 304.7184 Red. masses -- 3.9086 14.1968 9.0941 Frc consts -- 0.1356 0.7288 0.4975 IR Inten -- 0.1971 59.9340 71.3111 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 -0.04 0.09 -0.04 2 6 -0.10 0.02 0.11 0.01 0.01 -0.04 0.06 0.02 0.03 3 6 -0.09 0.02 0.09 -0.04 0.04 0.02 0.04 -0.02 -0.04 4 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 0.08 -0.18 -0.16 5 1 -0.27 0.09 0.36 -0.15 0.01 0.15 -0.04 0.00 0.11 6 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 0.18 0.11 -0.26 7 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 0.01 -0.01 0.07 8 6 -0.15 0.05 0.16 -0.02 0.00 0.04 -0.01 -0.01 0.05 9 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 0.02 -0.27 -0.36 10 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 0.01 -0.03 0.02 11 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 0.07 -0.04 -0.02 12 1 -0.28 0.10 0.37 -0.02 0.03 0.10 -0.06 0.02 0.14 13 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 -0.03 -0.01 0.07 14 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 0.12 -0.04 -0.09 15 8 0.08 0.01 -0.03 0.27 0.22 0.48 0.34 0.09 -0.25 16 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 -0.31 0.00 0.18 17 8 -0.06 0.01 0.03 0.15 -0.34 0.22 0.12 0.06 -0.02 18 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 -0.22 0.11 0.02 19 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 0.05 -0.33 0.09 10 11 12 A A A Frequencies -- 348.7735 420.3144 434.7174 Red. masses -- 2.7515 2.6372 2.5786 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2555 2.7039 9.3404 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 2 6 -0.05 -0.01 -0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 3 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 5 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 6 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 7 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 8 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 9 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 10 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 11 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 12 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 13 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 14 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 15 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 16 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 17 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 19 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 13 14 15 A A A Frequencies -- 448.0266 490.0911 558.0257 Red. masses -- 2.8202 4.8935 6.7868 Frc consts -- 0.3335 0.6925 1.2452 IR Inten -- 6.1188 0.6695 1.6886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.02 0.07 0.21 0.00 -0.12 -0.10 -0.07 2 6 -0.11 0.01 0.19 0.15 0.10 0.08 -0.15 -0.04 -0.07 3 6 -0.12 0.03 0.21 -0.16 -0.04 -0.11 -0.14 -0.07 -0.05 4 6 0.06 0.03 -0.07 -0.13 0.12 -0.13 -0.14 -0.03 -0.10 5 1 0.36 -0.14 -0.46 0.10 -0.08 0.02 -0.01 0.31 -0.13 6 1 -0.08 0.11 0.02 0.14 0.40 -0.09 -0.13 -0.12 -0.07 7 6 0.09 -0.05 -0.12 0.17 -0.04 0.10 -0.02 0.34 -0.11 8 6 0.02 -0.01 -0.06 -0.13 -0.16 -0.02 0.11 -0.30 0.15 9 1 0.17 0.00 -0.23 0.02 0.21 0.01 -0.11 -0.03 -0.13 10 6 0.00 0.01 -0.03 -0.11 -0.18 -0.05 0.24 0.08 0.14 11 6 -0.07 0.04 0.07 0.16 -0.05 0.14 0.22 0.12 0.12 12 1 0.19 -0.09 -0.37 -0.05 -0.11 0.03 0.13 -0.30 0.09 13 1 0.13 -0.04 -0.23 -0.16 -0.07 -0.18 0.10 0.23 0.00 14 1 -0.09 0.07 0.10 0.16 0.12 0.15 0.17 -0.14 0.13 15 8 0.06 0.01 -0.03 -0.03 -0.01 0.01 0.00 0.00 0.01 16 16 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 17 8 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 18 1 0.07 -0.16 -0.26 -0.12 0.15 -0.09 -0.07 -0.11 -0.10 19 1 0.04 0.01 -0.02 -0.27 0.30 -0.23 -0.14 -0.03 -0.10 16 17 18 A A A Frequencies -- 702.7517 711.0943 747.8098 Red. masses -- 1.1912 2.2654 1.1285 Frc consts -- 0.3466 0.6749 0.3718 IR Inten -- 23.5534 0.2294 5.8943 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 2 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 3 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 5 1 0.17 -0.08 -0.27 -0.13 0.06 0.22 0.06 -0.03 -0.11 6 1 0.46 -0.23 -0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 7 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 8 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 9 1 -0.06 0.02 0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 10 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 0.01 11 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 12 1 0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 13 1 0.10 -0.04 -0.13 0.04 -0.01 -0.08 0.06 -0.03 -0.09 14 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 15 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 16 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 17 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 18 1 -0.36 0.21 0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 19 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 20 21 A A A Frequencies -- 812.5978 821.9246 853.9908 Red. masses -- 1.2638 5.8110 2.9235 Frc consts -- 0.4917 2.3129 1.2562 IR Inten -- 41.5435 3.1857 32.5467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.11 0.11 0.05 -0.07 -0.13 0.01 2 6 0.02 -0.01 -0.05 0.10 0.03 0.05 -0.01 -0.14 0.01 3 6 0.03 -0.01 -0.05 -0.10 -0.05 -0.06 -0.06 0.10 -0.07 4 6 0.00 0.00 0.03 -0.14 0.00 -0.09 -0.10 0.07 -0.07 5 1 0.17 -0.07 -0.26 0.10 -0.16 0.13 0.15 -0.03 0.18 6 1 -0.16 0.05 0.15 0.12 0.29 0.03 -0.12 0.15 0.03 7 6 -0.04 0.02 0.05 -0.02 -0.23 0.06 0.10 -0.08 0.08 8 6 -0.03 0.01 0.05 0.10 -0.17 0.12 0.05 0.16 0.00 9 1 0.11 -0.02 -0.13 -0.04 0.05 -0.02 -0.55 -0.02 0.03 10 6 -0.03 0.01 0.04 0.22 0.26 0.08 0.03 0.03 0.01 11 6 -0.03 0.01 0.05 -0.28 0.04 -0.20 0.06 -0.01 0.03 12 1 0.13 -0.05 -0.20 -0.01 -0.23 -0.01 0.17 0.18 0.00 13 1 0.27 -0.12 -0.43 0.28 0.15 0.11 0.10 -0.05 0.08 14 1 0.33 -0.13 -0.48 -0.26 -0.07 -0.19 0.06 0.13 0.06 15 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.12 -0.02 16 16 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.03 0.01 17 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.08 -0.05 18 1 0.09 -0.02 -0.06 0.02 0.05 -0.05 -0.51 -0.14 0.02 19 1 -0.20 0.00 0.24 -0.30 0.15 -0.12 -0.11 -0.12 0.17 22 23 24 A A A Frequencies -- 894.1215 898.2771 948.7404 Red. masses -- 2.8488 1.9886 1.5131 Frc consts -- 1.3419 0.9454 0.8025 IR Inten -- 58.8121 44.7505 4.0306 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 2 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 3 6 0.03 -0.04 -0.01 -0.04 0.00 0.09 0.02 0.02 0.00 4 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 5 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 6 1 0.01 0.10 0.04 -0.10 0.01 0.11 0.22 0.48 -0.12 7 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 8 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 9 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 10 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 11 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 12 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 13 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 14 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 15 8 -0.01 0.20 -0.02 -0.01 0.13 -0.02 0.00 -0.01 0.00 16 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 17 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 18 1 -0.08 0.15 0.15 -0.01 0.14 0.15 -0.32 -0.21 -0.22 19 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 25 26 27 A A A Frequencies -- 958.9908 962.0406 985.2729 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9135 2.9385 2.9928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 2 6 -0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 3 6 0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.03 0.12 0.02 0.00 0.02 0.01 0.01 0.01 0.00 5 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 6 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 7 6 0.00 -0.03 0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 8 6 -0.05 -0.09 0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 9 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 10 6 0.00 0.01 -0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 11 6 0.02 0.01 -0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 12 1 0.06 -0.16 -0.22 -0.22 0.03 0.27 0.21 -0.10 -0.34 13 1 -0.13 0.11 -0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 14 1 -0.14 0.19 0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 15 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 0.19 0.11 0.11 0.22 0.16 0.17 0.03 0.01 0.01 19 1 0.37 -0.34 0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 28 29 30 A A A Frequencies -- 1037.4871 1054.7384 1106.1871 Red. masses -- 1.3557 1.2913 1.7958 Frc consts -- 0.8598 0.8464 1.2947 IR Inten -- 112.2521 6.2049 5.1992 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 2 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 3 6 0.03 -0.01 -0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 -0.09 0.01 0.08 0.01 0.01 -0.02 0.00 0.02 0.00 5 1 0.02 -0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 6 1 0.02 -0.01 -0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 7 6 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 8 6 -0.01 0.02 0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 9 1 0.39 -0.06 -0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 10 6 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 11 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 12 1 0.07 0.00 -0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 13 1 0.00 -0.01 0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 14 1 0.01 0.01 -0.01 0.01 0.04 0.01 0.03 -0.32 0.11 15 8 -0.02 0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 16 16 0.00 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 17 8 -0.01 -0.04 -0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 18 1 0.01 -0.03 -0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 19 1 0.46 0.05 -0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 31 32 33 A A A Frequencies -- 1167.2129 1185.7766 1194.5083 Red. masses -- 1.3588 13.5060 1.0619 Frc consts -- 1.0907 11.1888 0.8927 IR Inten -- 6.2927 185.3230 2.8709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 -0.01 0.00 -0.01 2 6 -0.05 0.05 -0.06 0.00 0.05 0.00 0.02 -0.03 0.02 3 6 0.02 0.08 0.00 0.01 0.01 0.01 0.01 0.04 0.00 4 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 5 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 0.25 0.09 0.15 6 1 0.02 0.05 -0.02 -0.21 0.15 0.18 -0.01 -0.04 0.00 7 6 0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 -0.01 0.00 8 6 0.01 -0.06 0.02 0.01 -0.01 0.00 -0.02 0.00 -0.01 9 1 0.18 0.03 0.09 -0.01 0.03 0.13 0.02 0.01 0.01 10 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.28 0.06 0.16 0.05 0.02 0.07 0.24 0.12 0.12 13 1 -0.31 0.38 -0.31 -0.05 0.08 -0.05 -0.34 0.41 -0.34 14 1 0.13 0.54 -0.07 0.07 0.31 -0.04 -0.14 -0.62 0.08 15 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 16 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 0.01 0.00 17 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 -0.01 -0.01 18 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 0.03 0.01 0.01 19 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 -0.03 0.03 -0.02 34 35 36 A A A Frequencies -- 1272.7741 1307.3434 1322.7615 Red. masses -- 1.3231 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2251 IR Inten -- 1.4717 20.4113 25.6403 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.00 0.01 -0.02 -0.02 0.00 2 6 -0.06 0.05 -0.06 -0.03 0.04 -0.03 -0.04 -0.03 -0.02 3 6 0.04 0.10 0.00 -0.04 0.02 -0.03 -0.03 -0.06 -0.01 4 6 0.01 -0.03 0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.01 5 1 0.54 0.19 0.31 0.08 0.00 0.05 0.20 0.07 0.11 6 1 0.01 0.08 -0.01 -0.03 -0.14 0.03 0.12 0.58 -0.16 7 6 0.00 -0.03 0.01 0.04 -0.02 0.03 -0.03 -0.01 -0.02 8 6 0.01 -0.03 0.01 -0.03 -0.03 -0.01 0.01 0.04 0.00 9 1 0.07 0.00 0.02 0.52 0.24 0.34 0.14 0.08 0.10 10 6 0.01 -0.03 0.01 -0.01 0.04 -0.01 0.01 0.02 0.00 11 6 0.01 -0.02 0.01 0.01 0.01 0.01 0.01 -0.05 0.02 12 1 -0.57 -0.27 -0.30 0.07 0.03 0.04 0.08 0.06 0.04 13 1 -0.05 0.04 -0.04 0.14 -0.15 0.13 -0.05 0.10 -0.06 14 1 0.03 0.08 0.00 -0.03 -0.19 0.03 0.07 0.20 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 -0.05 -0.03 -0.18 -0.08 -0.12 0.47 0.22 0.32 19 1 -0.09 0.11 -0.05 0.30 -0.44 0.26 0.13 -0.20 0.10 37 38 39 A A A Frequencies -- 1359.2514 1382.5811 1446.6973 Red. masses -- 1.8921 1.9370 6.5336 Frc consts -- 2.0597 2.1816 8.0567 IR Inten -- 5.7141 10.9631 22.7914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 2 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 5 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 6 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 7 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 8 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.16 -0.18 -0.06 9 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 10 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 11 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 12 1 0.20 0.04 0.12 0.43 0.20 0.22 0.05 -0.02 0.04 13 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 14 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 19 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 40 41 42 A A A Frequencies -- 1575.3210 1650.1919 1661.8933 Red. masses -- 8.4162 9.6654 9.8382 Frc consts -- 12.3057 15.5075 16.0093 IR Inten -- 116.1505 76.0684 9.7623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 2 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.18 0.03 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 5 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 6 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 7 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 8 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 9 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 10 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 -0.31 0.18 -0.25 11 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 12 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 13 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 14 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 15 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 19 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 43 44 45 A A A Frequencies -- 1735.5673 2708.0832 2717.0883 Red. masses -- 9.6085 1.0961 1.0949 Frc consts -- 17.0526 4.7361 4.7625 IR Inten -- 37.1569 39.7988 50.7790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 2 6 0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.02 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 5 1 0.10 -0.13 0.10 -0.01 0.05 -0.02 0.00 -0.01 0.00 6 1 -0.01 -0.01 0.02 0.56 0.06 0.56 0.01 0.00 0.01 7 6 -0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 10 6 -0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 -0.18 0.03 0.00 0.01 0.00 0.01 -0.06 0.02 13 1 0.02 -0.26 0.08 0.00 0.00 0.00 0.01 0.02 0.00 14 1 0.08 -0.22 0.12 0.01 0.00 0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.01 0.01 -0.53 0.29 0.00 0.00 0.00 19 1 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.44 0.52 0.42 46 47 48 A A A Frequencies -- 2744.2750 2747.3628 2756.1464 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.8664 53.2175 80.6319 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 5 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 6 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 7 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 8 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 9 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 10 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 11 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 12 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 13 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 14 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 19 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 49 50 51 A A A Frequencies -- 2761.7881 2765.5204 2775.9021 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7551 4.8364 4.7822 IR Inten -- 212.3593 203.1068 125.3800 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 5 1 -0.01 0.07 -0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 6 1 -0.38 -0.01 -0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 7 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 8 6 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 9 1 0.02 -0.08 0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 10 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 11 6 0.02 0.00 0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 12 1 0.04 -0.17 0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 13 1 -0.14 -0.16 -0.05 0.21 0.23 0.07 0.08 0.09 0.03 14 1 -0.23 0.03 -0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 -0.61 0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 19 1 0.03 0.04 0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.909862225.863162619.55142 X 0.99948 0.01444 0.02898 Y -0.01347 0.99935 -0.03332 Z -0.02944 0.03291 0.99902 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07954 0.03891 0.03306 Rotational constants (GHZ): 1.65738 0.81081 0.68895 1 imaginary frequencies ignored. Zero-point vibrational energy 346558.3 (Joules/Mol) 82.82942 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.30 121.04 165.63 254.30 322.26 (Kelvin) 349.15 424.70 438.42 501.81 604.74 625.46 644.61 705.13 802.87 1011.10 1023.10 1075.93 1169.15 1182.56 1228.70 1286.44 1292.42 1365.02 1379.77 1384.16 1417.59 1492.71 1517.53 1591.55 1679.36 1706.07 1718.63 1831.24 1880.97 1903.16 1955.66 1989.22 2081.47 2266.53 2374.26 2391.09 2497.09 3896.32 3909.28 3948.39 3952.84 3965.47 3973.59 3978.96 3993.90 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095967 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090558 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.188 99.276 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.781 Vibration 1 0.597 1.972 4.347 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.181 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.805 1.927 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721940D-44 -44.141499 -101.639557 Total V=0 0.373953D+17 16.572817 38.160321 Vib (Bot) 0.934936D-58 -58.029218 -133.617212 Vib (Bot) 1 0.325293D+01 0.512275 1.179556 Vib (Bot) 2 0.244649D+01 0.388544 0.894656 Vib (Bot) 3 0.177719D+01 0.249735 0.575036 Vib (Bot) 4 0.113763D+01 0.056000 0.128944 Vib (Bot) 5 0.881639D+00 -0.054709 -0.125972 Vib (Bot) 6 0.807009D+00 -0.093122 -0.214420 Vib (Bot) 7 0.646001D+00 -0.189767 -0.436954 Vib (Bot) 8 0.622439D+00 -0.205903 -0.474109 Vib (Bot) 9 0.529416D+00 -0.276203 -0.635981 Vib (Bot) 10 0.417657D+00 -0.379180 -0.873095 Vib (Bot) 11 0.399330D+00 -0.398668 -0.917967 Vib (Bot) 12 0.383374D+00 -0.416378 -0.958745 Vib (Bot) 13 0.338290D+00 -0.470711 -1.083852 Vib (Bot) 14 0.279057D+00 -0.554307 -1.276338 Vib (V=0) 0.484281D+03 2.685097 6.182665 Vib (V=0) 1 0.379113D+01 0.578769 1.332665 Vib (V=0) 2 0.299706D+01 0.476696 1.097633 Vib (V=0) 3 0.234619D+01 0.370363 0.852793 Vib (V=0) 4 0.174266D+01 0.241212 0.555410 Vib (V=0) 5 0.151355D+01 0.179997 0.414459 Vib (V=0) 6 0.144935D+01 0.161173 0.371115 Vib (V=0) 7 0.131689D+01 0.119551 0.275277 Vib (V=0) 8 0.129839D+01 0.113406 0.261127 Vib (V=0) 9 0.122820D+01 0.089271 0.205553 Vib (V=0) 10 0.115149D+01 0.061260 0.141055 Vib (V=0) 11 0.113989D+01 0.056864 0.130935 Vib (V=0) 12 0.113006D+01 0.053101 0.122271 Vib (V=0) 13 0.110369D+01 0.042847 0.098658 Vib (V=0) 14 0.107260D+01 0.030439 0.070087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901997D+06 5.955205 13.712366 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017560 0.000000216 0.000027149 2 6 0.000013459 -0.000004614 -0.000011676 3 6 0.000021112 0.000003520 0.000007266 4 6 0.000015976 0.000007109 -0.000020750 5 1 0.000001098 0.000000595 -0.000001222 6 1 0.000002251 0.000001675 -0.000003702 7 6 -0.000003695 0.000001209 -0.000003663 8 6 -0.000005380 0.000000761 0.000001299 9 1 -0.000009446 -0.000001572 0.000007173 10 6 0.000002202 0.000003579 0.000000232 11 6 -0.000001058 -0.000004148 0.000001993 12 1 -0.000000513 -0.000000403 0.000000577 13 1 -0.000000396 -0.000000333 0.000000856 14 1 0.000000719 0.000000170 -0.000000787 15 8 0.000003333 -0.000007476 -0.000007336 16 16 -0.000028307 0.000001470 0.000009057 17 8 0.000004686 -0.000004160 0.000001796 18 1 0.000007160 0.000003990 -0.000008640 19 1 -0.000005641 -0.000001588 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028307 RMS 0.000008509 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045938 RMS 0.000009440 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 --- -0.03903 0.00557 0.00702 0.00854 0.01075 Eigenvalues --- 0.01450 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03445 0.06440 0.07425 0.08137 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11147 Eigenvalues --- 0.11329 0.13956 0.14789 0.14969 0.16478 Eigenvalues --- 0.19687 0.24029 0.26151 0.26251 0.26430 Eigenvalues --- 0.26931 0.27280 0.27437 0.28033 0.28421 Eigenvalues --- 0.31189 0.40346 0.41841 0.44153 0.46892 Eigenvalues --- 0.49353 0.60793 0.64174 0.67708 0.70874 Eigenvalues --- 0.89975 Eigenvectors required to have negative eigenvalues: R3 D18 D1 D2 D20 1 0.70891 -0.30549 0.29627 0.25694 -0.23916 R12 R19 A29 R7 D19 1 0.17528 -0.14825 0.13238 -0.12574 0.11677 Angle between quadratic step and forces= 74.52 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031496 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58593 0.00001 0.00000 0.00005 0.00005 2.58598 R2 2.04947 0.00001 0.00000 0.00001 0.00001 2.04948 R3 3.97453 0.00002 0.00000 -0.00041 -0.00041 3.97413 R4 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R5 2.75967 -0.00001 0.00000 -0.00004 -0.00004 2.75963 R6 2.75837 0.00000 0.00000 -0.00002 -0.00002 2.75835 R7 2.59698 0.00001 0.00000 0.00003 0.00003 2.59701 R8 2.76013 0.00000 0.00000 -0.00002 -0.00002 2.76011 R9 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R10 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 4.08197 0.00000 0.00000 -0.00045 -0.00045 4.08153 R13 2.55788 0.00000 0.00000 0.00001 0.00001 2.55789 R14 2.55872 0.00000 0.00000 0.00001 0.00001 2.55873 R15 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R16 2.73755 0.00000 0.00000 -0.00002 -0.00002 2.73753 R17 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R18 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R19 2.74353 0.00001 0.00000 0.00002 0.00002 2.74355 R20 2.69450 0.00001 0.00000 0.00001 0.00001 2.69451 A1 2.16418 0.00000 0.00000 -0.00003 -0.00003 2.16416 A2 1.70407 0.00005 0.00000 0.00021 0.00021 1.70428 A3 2.13294 -0.00001 0.00000 -0.00002 -0.00002 2.13293 A4 1.97861 0.00001 0.00000 -0.00001 -0.00001 1.97860 A5 1.74796 -0.00002 0.00000 0.00023 0.00023 1.74819 A6 2.11244 0.00001 0.00000 0.00000 0.00000 2.11244 A7 2.10320 -0.00001 0.00000 -0.00002 -0.00002 2.10318 A8 2.06086 0.00000 0.00000 0.00001 0.00001 2.06087 A9 2.12209 -0.00001 0.00000 -0.00001 -0.00001 2.12208 A10 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A11 2.10225 0.00000 0.00000 0.00000 0.00000 2.10224 A12 2.11783 0.00000 0.00000 0.00003 0.00003 2.11786 A13 2.14315 0.00000 0.00000 0.00003 0.00003 2.14319 A14 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A15 2.04140 0.00000 0.00000 0.00001 0.00001 2.04141 A16 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A17 2.11797 0.00000 0.00000 -0.00001 -0.00001 2.11796 A18 2.12233 0.00000 0.00000 -0.00001 -0.00001 2.12233 A19 2.04271 0.00000 0.00000 0.00001 0.00001 2.04271 A20 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A21 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A22 2.12097 0.00000 0.00000 0.00000 0.00000 2.12096 A23 2.05359 0.00000 0.00000 0.00001 0.00001 2.05359 A24 2.09828 0.00000 0.00000 0.00000 0.00000 2.09827 A25 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A26 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 A27 2.11796 0.00004 0.00000 0.00021 0.00021 2.11817 A28 1.98687 0.00003 0.00000 0.00011 0.00011 1.98698 A29 2.27714 0.00000 0.00000 0.00001 0.00001 2.27715 D1 -0.37544 -0.00001 0.00000 -0.00046 -0.00046 -0.37590 D2 2.89254 -0.00001 0.00000 -0.00031 -0.00031 2.89224 D3 1.03600 0.00001 0.00000 -0.00038 -0.00038 1.03562 D4 -1.97920 0.00001 0.00000 -0.00023 -0.00023 -1.97943 D5 2.90584 0.00002 0.00000 0.00004 0.00004 2.90588 D6 -0.10936 0.00002 0.00000 0.00020 0.00020 -0.10917 D7 -0.69724 -0.00001 0.00000 -0.00004 -0.00004 -0.69728 D8 -2.87494 -0.00001 0.00000 -0.00015 -0.00015 -2.87509 D9 -0.02202 0.00000 0.00000 0.00048 0.00048 -0.02154 D10 -3.03900 0.00001 0.00000 0.00056 0.00056 -3.03844 D11 2.99616 0.00000 0.00000 0.00033 0.00033 2.99649 D12 -0.02082 0.00001 0.00000 0.00040 0.00040 -0.02041 D13 -0.09901 0.00000 0.00000 -0.00045 -0.00045 -0.09946 D14 3.05328 0.00000 0.00000 -0.00044 -0.00044 3.05284 D15 -3.11787 0.00000 0.00000 -0.00030 -0.00030 -3.11818 D16 0.03441 0.00000 0.00000 -0.00029 -0.00029 0.03413 D17 -3.06071 0.00001 0.00000 0.00019 0.00019 -3.06052 D18 0.47123 0.00000 0.00000 -0.00003 -0.00003 0.47120 D19 -0.04727 0.00001 0.00000 0.00011 0.00011 -0.04716 D20 -2.79852 0.00000 0.00000 -0.00011 -0.00011 -2.79862 D21 -0.00279 0.00000 0.00000 -0.00027 -0.00027 -0.00306 D22 3.14027 0.00000 0.00000 -0.00027 -0.00027 3.14000 D23 -3.02126 0.00000 0.00000 -0.00019 -0.00019 -3.02145 D24 0.12181 0.00000 0.00000 -0.00020 -0.00020 0.12161 D25 -0.02336 0.00000 0.00000 0.00001 0.00001 -0.02336 D26 3.12594 0.00000 0.00000 -0.00002 -0.00002 3.12592 D27 3.12939 0.00000 0.00000 0.00003 0.00003 3.12942 D28 -0.00449 0.00000 0.00000 -0.00001 -0.00001 -0.00449 D29 0.01473 0.00000 0.00000 -0.00001 -0.00001 0.01472 D30 -3.13224 0.00000 0.00000 -0.00003 -0.00003 -3.13227 D31 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D32 0.00781 0.00000 0.00000 -0.00002 -0.00002 0.00780 D33 -0.00169 0.00000 0.00000 0.00015 0.00015 -0.00155 D34 3.13249 0.00000 0.00000 0.00018 0.00018 3.13267 D35 -3.13811 0.00000 0.00000 0.00016 0.00016 -3.13795 D36 -0.00392 0.00000 0.00000 0.00019 0.00019 -0.00373 D37 1.78169 -0.00001 0.00000 -0.00014 -0.00014 1.78155 D38 2.34456 0.00000 0.00000 -0.00005 -0.00005 2.34451 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000900 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-2.004473D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3684 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0845 -DE/DX = 0.0 ! ! R3 R(1,15) 2.1032 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0833 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4604 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4597 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3743 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0827 -DE/DX = 0.0 ! ! R10 R(4,19) 1.0837 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,15) 2.1601 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3536 -DE/DX = 0.0 ! ! R14 R(8,10) 1.354 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0896 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4486 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0901 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0878 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.9985 -DE/DX = 0.0 ! ! A2 A(2,1,15) 97.6361 -DE/DX = 0.0 ! ! A3 A(2,1,18) 122.2086 -DE/DX = 0.0 ! ! A4 A(6,1,18) 113.3659 -DE/DX = 0.0 ! ! A5 A(15,1,18) 100.1505 -DE/DX = 0.0 ! ! A6 A(1,2,3) 121.0342 -DE/DX = 0.0 ! ! A7 A(1,2,7) 120.5043 -DE/DX = 0.0 ! ! A8 A(3,2,7) 118.0784 -DE/DX = 0.0 ! ! A9 A(2,3,4) 121.5869 -DE/DX = 0.0 ! ! A10 A(2,3,8) 117.5733 -DE/DX = 0.0 ! ! A11 A(4,3,8) 120.4499 -DE/DX = 0.0 ! ! A12 A(3,4,9) 121.3427 -DE/DX = 0.0 ! ! A13 A(3,4,19) 122.7937 -DE/DX = 0.0 ! ! A14 A(9,4,19) 112.4715 -DE/DX = 0.0 ! ! A15 A(2,7,5) 116.9635 -DE/DX = 0.0 ! ! A16 A(2,7,11) 121.6831 -DE/DX = 0.0 ! ! A17 A(5,7,11) 121.3505 -DE/DX = 0.0 ! ! A18 A(3,8,10) 121.6006 -DE/DX = 0.0 ! ! A19 A(3,8,12) 117.0384 -DE/DX = 0.0 ! ! A20 A(10,8,12) 121.3609 -DE/DX = 0.0 ! ! A21 A(8,10,11) 120.8151 -DE/DX = 0.0 ! ! A22 A(8,10,13) 121.5224 -DE/DX = 0.0 ! ! A23 A(11,10,13) 117.6618 -DE/DX = 0.0 ! ! A24 A(7,11,10) 120.2224 -DE/DX = 0.0 ! ! A25 A(7,11,14) 121.8866 -DE/DX = 0.0 ! ! A26 A(10,11,14) 117.8896 -DE/DX = 0.0 ! ! A27 A(1,15,16) 121.3502 -DE/DX = 0.0 ! ! A28 A(6,15,16) 113.8391 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.4704 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -21.5111 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 165.7306 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 59.3584 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -113.3999 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 166.4923 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -6.266 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -39.9491 -DE/DX = 0.0 ! ! D8 D(18,1,15,16) -164.7221 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.2618 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -174.1219 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 171.6674 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -1.1927 -DE/DX = 0.0 ! ! D13 D(1,2,7,5) -5.6729 -DE/DX = 0.0 ! ! D14 D(1,2,7,11) 174.94 -DE/DX = 0.0 ! ! D15 D(3,2,7,5) -178.6411 -DE/DX = 0.0 ! ! D16 D(3,2,7,11) 1.9718 -DE/DX = 0.0 ! ! D17 D(2,3,4,9) -175.3658 -DE/DX = 0.0 ! ! D18 D(2,3,4,19) 26.9994 -DE/DX = 0.0 ! ! D19 D(8,3,4,9) -2.7084 -DE/DX = 0.0 ! ! D20 D(8,3,4,19) -160.3432 -DE/DX = 0.0 ! ! D21 D(2,3,8,10) -0.16 -DE/DX = 0.0 ! ! D22 D(2,3,8,12) 179.9243 -DE/DX = 0.0 ! ! D23 D(4,3,8,10) -173.1053 -DE/DX = 0.0 ! ! D24 D(4,3,8,12) 6.979 -DE/DX = 0.0 ! ! D25 D(2,7,11,10) -1.3387 -DE/DX = 0.0 ! ! D26 D(2,7,11,14) 179.1033 -DE/DX = 0.0 ! ! D27 D(5,7,11,10) 179.301 -DE/DX = 0.0 ! ! D28 D(5,7,11,14) -0.2571 -DE/DX = 0.0 ! ! D29 D(3,8,10,11) 0.8439 -DE/DX = 0.0 ! ! D30 D(3,8,10,13) -179.4643 -DE/DX = 0.0 ! ! D31 D(12,8,10,11) -179.244 -DE/DX = 0.0 ! ! D32 D(12,8,10,13) 0.4477 -DE/DX = 0.0 ! ! D33 D(8,10,11,7) -0.097 -DE/DX = 0.0 ! ! D34 D(8,10,11,14) 179.4784 -DE/DX = 0.0 ! ! D35 D(13,10,11,7) -179.8003 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) -0.2249 -DE/DX = 0.0 ! ! D37 D(1,15,16,17) 102.0832 -DE/DX = 0.0 ! ! 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0110,-0.00000060,0.00000122,-0.00000225,-0.00000168,0.00000370,0.00000 370,-0.00000121,0.00000366,0.00000538,-0.00000076,-0.00000130,0.000009 45,0.00000157,-0.00000717,-0.00000220,-0.00000358,-0.00000023,0.000001 06,0.00000415,-0.00000199,0.00000051,0.00000040,-0.00000058,0.00000040 ,0.00000033,-0.00000086,-0.00000072,-0.00000017,0.00000079,-0.00000333 ,0.00000748,0.00000734,0.00002831,-0.00000147,-0.00000906,-0.00000469, 0.00000416,-0.00000180,-0.00000716,-0.00000399,0.00000864,0.00000564,0 .00000159,-0.00000038|||@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 14:19:05 2018.