Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1092. 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 16-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3 _endo_opt3.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 O 1.7589 1.13314 0.38491 S 2.06576 -0.2887 0.30704 O 1.80394 -1.35054 1.21877 C -0.72811 0.97823 -0.37465 C -0.51685 -0.36742 -0.88909 C -1.87133 1.21268 0.49585 H -1.99592 2.22093 0.89152 C -2.75343 0.22727 0.79141 H -3.61782 0.40263 1.42753 C -2.55673 -1.10595 0.26507 H -3.28916 -1.8687 0.52947 C -1.49262 -1.3904 -0.52378 H -1.32966 -2.39343 -0.91595 C 0.21229 1.96338 -0.57359 C 0.62824 -0.70845 -1.56841 H 0.18505 2.89944 -0.02736 H 0.91147 1.96333 -1.40416 H 1.22544 0.00699 -2.11662 H 0.82688 -1.72901 -1.86341 Add virtual bond connecting atoms C14 and O1 Dist= 3.78D+00. Add virtual bond connecting atoms H17 and O1 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4567 calculate D2E/DX2 analytically ! ! R2 R(1,14) 2.0 calculate D2E/DX2 analytically ! ! R3 R(1,17) 2.1467 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4238 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.456 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4559 calculate D2E/DX2 analytically ! ! R7 R(4,14) 1.3764 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4602 calculate D2E/DX2 analytically ! ! R9 R(5,15) 1.3744 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0902 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.3552 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.4468 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.09 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.3548 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0892 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0841 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0857 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0812 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.0808 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 122.8528 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 114.589 calculate D2E/DX2 analytically ! ! A3 A(1,2,3) 130.9173 calculate D2E/DX2 analytically ! ! A4 A(5,4,6) 118.2946 calculate D2E/DX2 analytically ! ! A5 A(5,4,14) 120.7489 calculate D2E/DX2 analytically ! ! A6 A(6,4,14) 120.5081 calculate D2E/DX2 analytically ! ! A7 A(4,5,12) 117.5241 calculate D2E/DX2 analytically ! ! A8 A(4,5,15) 121.6572 calculate D2E/DX2 analytically ! ! A9 A(12,5,15) 120.4362 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 117.1062 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 121.6295 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 121.2598 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.8512 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.1476 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 118.0 calculate D2E/DX2 analytically ! ! A16 A(8,10,11) 117.7255 calculate D2E/DX2 analytically ! ! A17 A(8,10,12) 120.8025 calculate D2E/DX2 analytically ! ! A18 A(11,10,12) 121.4713 calculate D2E/DX2 analytically ! ! A19 A(5,12,10) 121.5638 calculate D2E/DX2 analytically ! ! A20 A(5,12,13) 117.0711 calculate D2E/DX2 analytically ! ! A21 A(10,12,13) 121.3648 calculate D2E/DX2 analytically ! ! A22 A(1,14,4) 99.321 calculate D2E/DX2 analytically ! ! A23 A(1,14,16) 97.8392 calculate D2E/DX2 analytically ! ! A24 A(4,14,16) 121.8704 calculate D2E/DX2 analytically ! ! A25 A(4,14,17) 123.4048 calculate D2E/DX2 analytically ! ! A26 A(16,14,17) 113.683 calculate D2E/DX2 analytically ! ! A27 A(5,15,18) 123.1342 calculate D2E/DX2 analytically ! ! A28 A(5,15,19) 121.4901 calculate D2E/DX2 analytically ! ! A29 A(18,15,19) 112.6394 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) -100.7998 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,3) -133.9574 calculate D2E/DX2 analytically ! ! D3 D(2,1,14,4) 40.0204 calculate D2E/DX2 analytically ! ! D4 D(2,1,14,16) 164.2638 calculate D2E/DX2 analytically ! ! D5 D(6,4,5,12) 1.6096 calculate D2E/DX2 analytically ! ! D6 D(6,4,5,15) -171.3168 calculate D2E/DX2 analytically ! ! D7 D(14,4,5,12) 173.9645 calculate D2E/DX2 analytically ! ! D8 D(14,4,5,15) 1.0381 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,7) 178.399 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,8) -2.3555 calculate D2E/DX2 analytically ! ! D11 D(14,4,6,7) 6.025 calculate D2E/DX2 analytically ! ! D12 D(14,4,6,8) -174.7296 calculate D2E/DX2 analytically ! ! D13 D(5,4,14,1) -61.1408 calculate D2E/DX2 analytically ! ! D14 D(5,4,14,16) -166.4958 calculate D2E/DX2 analytically ! ! D15 D(5,4,14,17) 25.9217 calculate D2E/DX2 analytically ! ! D16 D(6,4,14,1) 111.0449 calculate D2E/DX2 analytically ! ! D17 D(6,4,14,16) 5.6898 calculate D2E/DX2 analytically ! ! D18 D(6,4,14,17) -161.8927 calculate D2E/DX2 analytically ! ! D19 D(4,5,12,10) -0.0609 calculate D2E/DX2 analytically ! ! D20 D(4,5,12,13) 179.7576 calculate D2E/DX2 analytically ! ! D21 D(15,5,12,10) 172.9561 calculate D2E/DX2 analytically ! ! D22 D(15,5,12,13) -7.2253 calculate D2E/DX2 analytically ! ! D23 D(4,5,15,18) -26.28 calculate D2E/DX2 analytically ! ! D24 D(4,5,15,19) 173.8505 calculate D2E/DX2 analytically ! ! D25 D(12,5,15,18) 160.9967 calculate D2E/DX2 analytically ! ! D26 D(12,5,15,19) 1.1272 calculate D2E/DX2 analytically ! ! D27 D(4,6,8,9) -178.9445 calculate D2E/DX2 analytically ! ! D28 D(4,6,8,10) 1.4676 calculate D2E/DX2 analytically ! ! D29 D(7,6,8,9) 0.2698 calculate D2E/DX2 analytically ! ! D30 D(7,6,8,10) -179.3182 calculate D2E/DX2 analytically ! ! D31 D(6,8,10,11) 179.8781 calculate D2E/DX2 analytically ! ! D32 D(6,8,10,12) 0.178 calculate D2E/DX2 analytically ! ! D33 D(9,8,10,11) 0.2745 calculate D2E/DX2 analytically ! ! D34 D(9,8,10,12) -179.4256 calculate D2E/DX2 analytically ! ! D35 D(8,10,12,5) -0.8733 calculate D2E/DX2 analytically ! ! D36 D(8,10,12,13) 179.3159 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,5) 179.438 calculate D2E/DX2 analytically ! ! D38 D(11,10,12,13) -0.3728 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 8 0 1.758902 1.133143 0.384905 2 16 0 2.065763 -0.288695 0.307041 3 8 0 1.803942 -1.350538 1.218774 4 6 0 -0.728113 0.978233 -0.374645 5 6 0 -0.516849 -0.367415 -0.889094 6 6 0 -1.871329 1.212679 0.495849 7 1 0 -1.995920 2.220929 0.891517 8 6 0 -2.753430 0.227274 0.791408 9 1 0 -3.617815 0.402632 1.427534 10 6 0 -2.556731 -1.105948 0.265073 11 1 0 -3.289162 -1.868703 0.529465 12 6 0 -1.492616 -1.390402 -0.523776 13 1 0 -1.329658 -2.393432 -0.915949 14 6 0 0.212291 1.963378 -0.573586 15 6 0 0.628237 -0.708447 -1.568413 16 1 0 0.185045 2.899437 -0.027358 17 1 0 0.911465 1.963334 -1.404161 18 1 0 1.225442 0.006991 -2.116621 19 1 0 0.826876 -1.729010 -1.863407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.456657 0.000000 3 O 2.620312 1.423839 0.000000 4 C 2.605025 3.142538 3.791235 0.000000 5 C 3.008952 2.847248 3.285682 1.456042 0.000000 6 C 3.632797 4.217875 4.538757 1.455908 2.499876 7 H 3.941906 4.810103 5.225077 2.180549 3.472427 8 C 4.620280 4.870878 4.841670 2.454695 2.860076 9 H 5.525378 5.834081 5.701985 3.453917 3.946610 10 C 4.863391 4.694371 4.470441 2.845504 2.457367 11 H 5.874941 5.587586 5.165593 3.934645 3.457151 12 C 4.215015 3.816553 3.728990 2.493419 1.460165 13 H 4.864993 4.177859 3.932444 3.467419 2.183146 14 C 2.000000 3.046752 4.089981 1.376389 2.462476 15 C 2.912955 2.400000 3.092406 2.471772 1.374409 16 H 2.401412 3.716599 4.715502 2.155340 3.450734 17 H 2.146654 3.054873 4.319497 2.172221 2.781684 18 H 2.794715 2.582190 3.647247 2.791804 2.163927 19 H 3.757060 2.884474 3.255417 3.458839 2.146817 6 7 8 9 10 6 C 0.000000 7 H 1.090250 0.000000 8 C 1.355168 2.135065 0.000000 9 H 2.138791 2.494807 1.087459 0.000000 10 C 2.428799 3.431480 1.446790 2.180144 0.000000 11 H 3.392093 4.304491 2.179161 2.464448 1.090025 12 C 2.821186 3.911276 2.436439 3.396918 1.354820 13 H 3.910322 5.000317 3.436611 4.306454 2.134979 14 C 2.459413 2.662528 3.697670 4.594575 4.218008 15 C 3.768253 4.638825 4.228475 5.314052 3.696444 16 H 2.710641 2.461973 4.055301 4.776242 4.862711 17 H 3.452168 3.713405 4.611495 5.564950 4.922928 18 H 4.227135 4.932301 4.933212 6.014541 4.606076 19 H 4.636802 5.582097 4.867616 5.927012 4.045668 11 12 13 14 15 11 H 0.000000 12 C 2.136742 0.000000 13 H 2.490827 1.089231 0.000000 14 C 5.306764 3.762583 4.634287 0.000000 15 C 4.592744 2.460558 2.664252 2.881205 0.000000 16 H 5.925819 4.632893 5.576592 1.084119 3.948176 17 H 6.005721 4.219269 4.923656 1.085679 2.691767 18 H 5.558925 3.446404 3.705696 2.689774 1.081220 19 H 4.763100 2.699872 2.447401 3.959177 1.080753 16 17 18 19 16 H 0.000000 17 H 1.816469 0.000000 18 H 3.716677 2.105578 0.000000 19 H 5.020512 3.721756 1.799075 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 8 0 -1.758902 1.133143 -0.384905 2 16 0 -2.065763 -0.288695 -0.307041 3 8 0 -1.803942 -1.350538 -1.218774 4 6 0 0.728113 0.978233 0.374645 5 6 0 0.516849 -0.367415 0.889094 6 6 0 1.871329 1.212679 -0.495849 7 1 0 1.995920 2.220929 -0.891517 8 6 0 2.753430 0.227274 -0.791408 9 1 0 3.617815 0.402632 -1.427534 10 6 0 2.556731 -1.105948 -0.265073 11 1 0 3.289162 -1.868703 -0.529465 12 6 0 1.492616 -1.390402 0.523776 13 1 0 1.329658 -2.393432 0.915949 14 6 0 -0.212291 1.963378 0.573586 15 6 0 -0.628237 -0.708447 1.568413 16 1 0 -0.185045 2.899437 0.027358 17 1 0 -0.911465 1.963334 1.404161 18 1 0 -1.225442 0.006991 2.116621 19 1 0 -0.826876 -1.729010 1.863407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6540057 0.8074770 0.6943101 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 341.2068764257 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) = -0.503975624457E-02 A.U. after 22 cycles NFock= 21 Conv=0.89D-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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.23D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.01D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.03D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.86D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.23D-07 Max=5.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.39D-07 Max=1.45D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.97D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.82D-09 Max=5.21D-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 -- -1.16902 -1.09742 -1.08409 -1.01329 -0.98677 Alpha occ. eigenvalues -- -0.90047 -0.84438 -0.77141 -0.75028 -0.71331 Alpha occ. eigenvalues -- -0.63110 -0.60886 -0.58878 -0.56831 -0.54588 Alpha occ. eigenvalues -- -0.53564 -0.52460 -0.51718 -0.50983 -0.49445 Alpha occ. eigenvalues -- -0.47791 -0.45354 -0.44419 -0.43186 -0.42727 Alpha occ. eigenvalues -- -0.39682 -0.37452 -0.34296 -0.30778 Alpha virt. eigenvalues -- -0.03033 -0.01399 0.01953 0.03311 0.04590 Alpha virt. eigenvalues -- 0.09472 0.10282 0.14431 0.14605 0.16293 Alpha virt. eigenvalues -- 0.17250 0.18421 0.18876 0.19557 0.20824 Alpha virt. eigenvalues -- 0.20996 0.21208 0.21601 0.21709 0.22555 Alpha virt. eigenvalues -- 0.22799 0.22945 0.23679 0.27935 0.28913 Alpha virt. eigenvalues -- 0.29465 0.30087 0.33087 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.631205 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 4.819335 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.607623 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172013 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.801713 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.070203 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858897 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.216837 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846985 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.057224 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858825 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.246277 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839374 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.070138 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.537581 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854239 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853419 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830006 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 O 0.000000 2 S 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.828107 Mulliken charges: 1 1 O -0.631205 2 S 1.180665 3 O -0.607623 4 C -0.172013 5 C 0.198287 6 C -0.070203 7 H 0.141103 8 C -0.216837 9 H 0.153015 10 C -0.057224 11 H 0.141175 12 C -0.246277 13 H 0.160626 14 C -0.070138 15 C -0.537581 16 H 0.145761 17 H 0.146581 18 H 0.169994 19 H 0.171893 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.631205 2 S 1.180665 3 O -0.607623 4 C -0.172013 5 C 0.198287 6 C 0.070900 8 C -0.063821 10 C 0.083951 12 C -0.085651 14 C 0.222204 15 C -0.195694 APT charges: 1 1 O -0.631205 2 S 1.180665 3 O -0.607623 4 C -0.172013 5 C 0.198287 6 C -0.070203 7 H 0.141103 8 C -0.216837 9 H 0.153015 10 C -0.057224 11 H 0.141175 12 C -0.246277 13 H 0.160626 14 C -0.070138 15 C -0.537581 16 H 0.145761 17 H 0.146581 18 H 0.169994 19 H 0.171893 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.631205 2 S 1.180665 3 O -0.607623 4 C -0.172013 5 C 0.198287 6 C 0.070900 8 C -0.063821 10 C 0.083951 12 C -0.085651 14 C 0.222204 15 C -0.195694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0121 Y= 1.5140 Z= 2.2671 Tot= 2.7262 N-N= 3.412068764257D+02 E-N=-6.110000915960D+02 KE=-3.439990186076D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.535 -4.375 122.608 -18.093 2.124 54.308 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 8 -0.000472866 0.000388931 -0.000335955 2 16 -0.003618768 -0.001104581 -0.004548634 3 8 0.000033214 0.000008633 -0.000018413 4 6 0.000132158 0.000042557 -0.000051367 5 6 0.000006794 0.000057702 0.000059064 6 6 0.000011374 0.000023209 -0.000004180 7 1 0.000001231 0.000016626 0.000020766 8 6 -0.000040227 0.000026616 0.000030932 9 1 -0.000010746 -0.000008368 -0.000007841 10 6 -0.000055440 -0.000048135 0.000031887 11 1 -0.000005358 0.000014135 0.000006069 12 6 0.000051838 -0.000035128 -0.000048977 13 1 -0.000001192 -0.000011185 -0.000008253 14 6 0.000391610 -0.000458720 0.000329801 15 6 0.003477554 0.001089517 0.004584669 16 1 0.000015869 0.000006513 -0.000009717 17 1 0.000039611 0.000019825 0.000015183 18 1 0.000004931 -0.000014547 -0.000031990 19 1 0.000038413 -0.000013600 -0.000013044 ------------------------------------------------------------------- Cartesian Forces: Max 0.004584669 RMS 0.001110711 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013222604 RMS 0.002913463 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 --- -0.07839 0.00689 0.00838 0.00903 0.01111 Eigenvalues --- 0.01646 0.01665 0.01985 0.02262 0.02311 Eigenvalues --- 0.02471 0.02706 0.02912 0.03044 0.03307 Eigenvalues --- 0.03710 0.06388 0.07584 0.07894 0.08570 Eigenvalues --- 0.09472 0.10295 0.10806 0.10944 0.11160 Eigenvalues --- 0.11264 0.13783 0.14837 0.14990 0.16494 Eigenvalues --- 0.19224 0.20753 0.24383 0.26265 0.26368 Eigenvalues --- 0.26797 0.27166 0.27484 0.27948 0.28064 Eigenvalues --- 0.29650 0.40533 0.41379 0.43053 0.46020 Eigenvalues --- 0.48814 0.57140 0.63821 0.66510 0.70484 Eigenvalues --- 0.80637 Eigenvectors required to have negative eigenvalues: R2 D23 D15 D18 D25 1 0.65431 0.29121 -0.28090 -0.23764 0.22295 R1 R3 R9 A3 R7 1 -0.20445 0.16453 -0.16338 0.13873 -0.13651 RFO step: Lambda0=1.593960894D-03 Lambda=-2.42698241D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04006456 RMS(Int)= 0.00080798 Iteration 2 RMS(Cart)= 0.00123096 RMS(Int)= 0.00026998 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00026998 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75268 0.00056 0.00000 -0.00986 -0.00986 2.74282 R2 3.77945 -0.00427 0.00000 0.19086 0.19083 3.97029 R3 4.05659 -0.00078 0.00000 0.02406 0.02398 4.08056 R4 2.69067 -0.00002 0.00000 0.00431 0.00431 2.69497 R5 2.75152 -0.00274 0.00000 0.00806 0.00806 2.75958 R6 2.75127 -0.00031 0.00000 0.00775 0.00775 2.75902 R7 2.60100 -0.00262 0.00000 -0.01614 -0.01614 2.58486 R8 2.75931 -0.00022 0.00000 0.00087 0.00087 2.76018 R9 2.59726 0.00043 0.00000 0.00030 0.00030 2.59756 R10 2.06027 0.00002 0.00000 0.00025 0.00025 2.06052 R11 2.56090 0.00034 0.00000 -0.00324 -0.00324 2.55766 R12 2.05500 0.00000 0.00000 0.00074 0.00074 2.05574 R13 2.73404 0.00068 0.00000 0.00358 0.00358 2.73761 R14 2.05985 0.00000 0.00000 0.00018 0.00018 2.06003 R15 2.56024 0.00044 0.00000 -0.00159 -0.00159 2.55865 R16 2.05835 0.00001 0.00000 0.00074 0.00074 2.05909 R17 2.04869 0.00000 0.00000 -0.00213 -0.00213 2.04656 R18 2.05164 -0.00014 0.00000 -0.00292 -0.00271 2.04893 R19 2.04321 0.00001 0.00000 0.00493 0.00493 2.04814 R20 2.04233 0.00002 0.00000 0.00361 0.00361 2.04594 A1 2.14419 -0.00967 0.00000 -0.02260 -0.02334 2.12085 A2 1.99996 -0.00699 0.00000 -0.00997 -0.00897 1.99099 A3 2.28494 0.00006 0.00000 -0.00809 -0.00809 2.27684 A4 2.06463 0.00112 0.00000 -0.00415 -0.00415 2.06048 A5 2.10747 -0.00669 0.00000 0.00581 0.00581 2.11327 A6 2.10326 0.00538 0.00000 -0.00095 -0.00096 2.10231 A7 2.05118 0.00058 0.00000 0.00094 0.00094 2.05212 A8 2.12332 -0.00352 0.00000 -0.00091 -0.00092 2.12240 A9 2.10201 0.00273 0.00000 -0.00041 -0.00041 2.10160 A10 2.04389 0.00050 0.00000 -0.00273 -0.00273 2.04116 A11 2.12284 -0.00100 0.00000 0.00111 0.00112 2.12395 A12 2.11638 0.00049 0.00000 0.00163 0.00163 2.11802 A13 2.12670 0.00001 0.00000 0.00069 0.00069 2.12739 A14 2.09697 0.00000 0.00000 0.00129 0.00129 2.09826 A15 2.05949 -0.00001 0.00000 -0.00199 -0.00199 2.05750 A16 2.05470 -0.00005 0.00000 -0.00110 -0.00110 2.05360 A17 2.10840 0.00005 0.00000 0.00010 0.00009 2.10850 A18 2.12007 -0.00001 0.00000 0.00100 0.00100 2.12108 A19 2.12169 -0.00080 0.00000 0.00082 0.00082 2.12251 A20 2.04328 0.00040 0.00000 -0.00072 -0.00072 2.04256 A21 2.11822 0.00040 0.00000 -0.00010 -0.00010 2.11812 A22 1.73348 -0.01322 0.00000 -0.03288 -0.03270 1.70078 A23 1.70762 0.00976 0.00000 0.03524 0.03537 1.74299 A24 2.12704 0.00097 0.00000 0.00612 0.00551 2.13255 A25 2.15382 0.00147 0.00000 0.01342 0.01202 2.16584 A26 1.98414 -0.00184 0.00000 -0.00482 -0.00585 1.97829 A27 2.14910 0.00001 0.00000 -0.00584 -0.00603 2.14307 A28 2.12040 0.00003 0.00000 -0.00240 -0.00260 2.11781 A29 1.96593 -0.00004 0.00000 -0.00230 -0.00250 1.96342 D1 -1.75929 -0.00085 0.00000 -0.02118 -0.02162 -1.78091 D2 -2.33800 0.00081 0.00000 -0.00789 -0.00745 -2.34544 D3 0.69849 -0.00022 0.00000 -0.00360 -0.00284 0.69565 D4 2.86694 -0.00002 0.00000 0.00398 0.00358 2.87052 D5 0.02809 0.00149 0.00000 -0.00352 -0.00352 0.02458 D6 -2.99004 0.00323 0.00000 0.00001 0.00002 -2.99003 D7 3.03625 0.00031 0.00000 0.00242 0.00243 3.03868 D8 0.01812 0.00205 0.00000 0.00595 0.00596 0.02408 D9 3.11365 -0.00108 0.00000 0.00204 0.00203 3.11568 D10 -0.04111 -0.00166 0.00000 0.00373 0.00372 -0.03739 D11 0.10516 0.00106 0.00000 -0.00443 -0.00441 0.10074 D12 -3.04961 0.00048 0.00000 -0.00274 -0.00272 -3.05233 D13 -1.06711 0.00808 0.00000 0.03597 0.03595 -1.03116 D14 -2.90590 0.00491 0.00000 0.01337 0.01342 -2.89248 D15 0.45242 0.00154 0.00000 -0.07271 -0.07276 0.37966 D16 1.93810 0.00652 0.00000 0.04182 0.04181 1.97991 D17 0.09931 0.00335 0.00000 0.01922 0.01928 0.11859 D18 -2.82556 -0.00003 0.00000 -0.06687 -0.06690 -2.89246 D19 -0.00106 -0.00037 0.00000 0.00149 0.00149 0.00043 D20 3.13736 0.00020 0.00000 0.00313 0.00313 3.14049 D21 3.01865 -0.00255 0.00000 -0.00204 -0.00203 3.01662 D22 -0.12611 -0.00198 0.00000 -0.00040 -0.00040 -0.12651 D23 -0.45867 -0.00099 0.00000 -0.01647 -0.01644 -0.47511 D24 3.03426 -0.00099 0.00000 0.02150 0.02147 3.05574 D25 2.80992 0.00096 0.00000 -0.01293 -0.01290 2.79702 D26 0.01967 0.00096 0.00000 0.02505 0.02501 0.04469 D27 -3.12317 0.00054 0.00000 -0.00213 -0.00213 -3.12530 D28 0.02561 0.00066 0.00000 -0.00168 -0.00169 0.02393 D29 0.00471 -0.00006 0.00000 -0.00040 -0.00039 0.00431 D30 -3.12969 0.00005 0.00000 0.00005 0.00005 -3.12964 D31 3.13946 -0.00023 0.00000 -0.00051 -0.00051 3.13896 D32 0.00311 0.00049 0.00000 -0.00040 -0.00040 0.00271 D33 0.00479 -0.00012 0.00000 -0.00009 -0.00009 0.00470 D34 -3.13157 0.00060 0.00000 0.00002 0.00002 -3.13155 D35 -0.01524 -0.00063 0.00000 0.00046 0.00046 -0.01479 D36 3.12965 -0.00123 0.00000 -0.00125 -0.00125 3.12841 D37 3.13178 0.00012 0.00000 0.00058 0.00058 3.13236 D38 -0.00651 -0.00047 0.00000 -0.00113 -0.00113 -0.00763 Item Value Threshold Converged? Maximum Force 0.013223 0.000450 NO RMS Force 0.002913 0.000300 NO Maximum Displacement 0.139274 0.001800 NO RMS Displacement 0.040869 0.001200 NO Predicted change in Energy=-4.449783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.799728 1.072343 0.386896 2 16 0 2.053443 -0.350942 0.258198 3 8 0 1.781952 -1.424239 1.157164 4 6 0 -0.737513 0.998686 -0.379351 5 6 0 -0.508001 -0.355346 -0.875755 6 6 0 -1.893789 1.227432 0.482237 7 1 0 -2.033975 2.239591 0.862782 8 6 0 -2.761826 0.234388 0.785904 9 1 0 -3.632563 0.404706 1.415367 10 6 0 -2.543795 -1.105062 0.278936 11 1 0 -3.267536 -1.873379 0.551421 12 6 0 -1.472634 -1.385816 -0.500198 13 1 0 -1.293346 -2.392625 -0.876324 14 6 0 0.180310 1.991614 -0.586020 15 6 0 0.645777 -0.692161 -1.542684 16 1 0 0.147179 2.929462 -0.045450 17 1 0 0.928168 1.974220 -1.370874 18 1 0 1.227990 0.026265 -2.107993 19 1 0 0.846772 -1.713699 -1.839701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.451439 0.000000 3 O 2.612767 1.426118 0.000000 4 C 2.651443 3.165027 3.818265 0.000000 5 C 2.993024 2.801225 3.243327 1.460307 0.000000 6 C 3.698000 4.257005 4.582353 1.460011 2.503944 7 H 4.035618 4.876819 5.298265 2.182557 3.476321 8 C 4.655013 4.879333 4.851267 2.457604 2.861577 9 H 5.568956 5.851556 5.720899 3.457621 3.948393 10 C 4.859932 4.658726 4.425522 2.849870 2.457610 11 H 5.863574 5.542256 5.105485 3.939050 3.457787 12 C 4.187819 3.752245 3.652486 2.498171 1.460626 13 H 4.813402 4.081251 3.811864 3.472309 2.183409 14 C 2.100985 3.115910 4.155959 1.367850 2.462913 15 C 2.858034 2.311088 3.019273 2.475035 1.374569 16 H 2.523239 3.806192 4.803486 2.149899 3.450889 17 H 2.159342 3.053932 4.320816 2.170086 2.781115 18 H 2.765074 2.534269 3.615534 2.792312 2.162800 19 H 3.691597 2.777471 3.152705 3.464046 2.147027 6 7 8 9 10 6 C 0.000000 7 H 1.090382 0.000000 8 C 1.353454 2.134599 0.000000 9 H 2.137977 2.495523 1.087849 0.000000 10 C 2.429891 3.433292 1.448682 2.180892 0.000000 11 H 3.392197 4.305245 2.180231 2.463599 1.090119 12 C 2.823405 3.913616 2.437444 3.397154 1.353979 13 H 3.912932 5.003044 3.438115 4.306838 2.134495 14 C 2.455001 2.657739 3.691366 4.589317 4.214060 15 C 3.772868 4.643544 4.229961 5.315767 3.696235 16 H 2.709411 2.461349 4.051775 4.774393 4.860448 17 H 3.457622 3.719400 4.614625 5.570169 4.925280 18 H 4.230555 4.936064 4.933213 6.015169 4.604747 19 H 4.642448 5.588436 4.869376 5.928538 4.044133 11 12 13 14 15 11 H 0.000000 12 C 2.136655 0.000000 13 H 2.491084 1.089624 0.000000 14 C 5.302790 3.761199 4.634381 0.000000 15 C 4.592882 2.460812 2.663796 2.886956 0.000000 16 H 5.923159 4.631653 5.575848 1.082993 3.950502 17 H 6.008591 4.220399 4.924331 1.084247 2.686792 18 H 5.557957 3.445627 3.704750 2.697523 1.083828 19 H 4.761354 2.698411 2.443183 3.968026 1.082662 16 17 18 19 16 H 0.000000 17 H 1.810851 0.000000 18 H 3.721665 2.104225 0.000000 19 H 5.026700 3.718490 1.801328 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 8 0 -1.761156 1.131531 -0.450649 2 16 0 -2.060351 -0.279573 -0.289587 3 8 0 -1.810038 -1.383428 -1.157148 4 6 0 0.762082 1.000298 0.353215 5 6 0 0.484272 -0.332884 0.880418 6 6 0 1.936334 1.171437 -0.497359 7 1 0 2.112769 2.168722 -0.901370 8 6 0 2.777333 0.144904 -0.763422 9 1 0 3.661288 0.272340 -1.384550 10 6 0 2.511306 -1.173785 -0.225865 11 1 0 3.214602 -1.970568 -0.468497 12 6 0 1.421624 -1.401607 0.544817 13 1 0 1.206334 -2.392469 0.943719 14 6 0 -0.127375 2.025736 0.521615 15 6 0 -0.688201 -0.617091 1.539187 16 1 0 -0.058076 2.947916 -0.041994 17 1 0 -0.885891 2.051355 1.295946 18 1 0 -1.255523 0.133062 2.077795 19 1 0 -0.924578 -1.624044 1.859078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6591278 0.8138442 0.6904561 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 341.2631179916 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\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 0.017180 0.003762 0.010703 Ang= 2.36 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) = -0.539182391520E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-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 8 -0.000291333 0.001355227 0.000083817 2 16 0.000584425 -0.000849729 0.000154835 3 8 -0.000046981 -0.000147379 0.000191057 4 6 -0.001056034 -0.001205558 0.000262177 5 6 -0.001161451 0.000346556 0.000288233 6 6 0.000284375 0.000120361 -0.000323506 7 1 -0.000001390 -0.000005377 0.000003698 8 6 -0.000119690 -0.000331139 -0.000012654 9 1 0.000013139 -0.000000765 0.000003294 10 6 -0.000161894 0.000225930 0.000176111 11 1 0.000004473 -0.000003124 -0.000000879 12 6 0.000264809 0.000138092 -0.000223613 13 1 0.000002369 -0.000005039 0.000014350 14 6 0.001545835 0.000155385 0.000548642 15 6 0.000859207 -0.000095866 0.000066627 16 1 -0.000238238 0.000379555 -0.000159067 17 1 -0.000051979 -0.000009404 -0.000283568 18 1 -0.000218785 0.000073819 -0.000433689 19 1 -0.000210857 -0.000141545 -0.000355864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001545835 RMS 0.000459721 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 0.001836418 RMS 0.000436215 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 --- -0.08157 0.00688 0.00838 0.00901 0.01111 Eigenvalues --- 0.01649 0.01672 0.01974 0.02275 0.02310 Eigenvalues --- 0.02634 0.02704 0.02886 0.03046 0.03274 Eigenvalues --- 0.03706 0.06378 0.07647 0.07891 0.08550 Eigenvalues --- 0.09475 0.10295 0.10806 0.10944 0.11159 Eigenvalues --- 0.11264 0.13781 0.14838 0.14994 0.16494 Eigenvalues --- 0.19244 0.20998 0.24396 0.26265 0.26367 Eigenvalues --- 0.26797 0.27159 0.27486 0.27952 0.28064 Eigenvalues --- 0.29642 0.40538 0.41412 0.43070 0.46017 Eigenvalues --- 0.48925 0.57351 0.63821 0.66511 0.70494 Eigenvalues --- 0.81039 Eigenvectors required to have negative eigenvalues: R2 D15 D23 D18 D25 1 -0.66171 0.28428 -0.28254 0.23747 -0.21337 R1 R3 R9 A3 R7 1 0.20086 -0.16434 0.16156 -0.13484 0.13285 RFO step: Lambda0=2.480247068D-07 Lambda=-4.60358897D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00623575 RMS(Int)= 0.00001785 Iteration 2 RMS(Cart)= 0.00002221 RMS(Int)= 0.00000423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74282 0.00104 0.00000 0.00159 0.00159 2.74441 R2 3.97029 0.00017 0.00000 -0.00565 -0.00566 3.96463 R3 4.08056 0.00005 0.00000 0.00048 0.00049 4.08105 R4 2.69497 0.00024 0.00000 -0.00039 -0.00039 2.69458 R5 2.75958 -0.00015 0.00000 -0.00053 -0.00053 2.75905 R6 2.75902 -0.00023 0.00000 -0.00105 -0.00105 2.75797 R7 2.58486 0.00157 0.00000 0.00184 0.00184 2.58671 R8 2.76018 -0.00020 0.00000 -0.00031 -0.00031 2.75988 R9 2.59756 0.00075 0.00000 -0.00012 -0.00012 2.59744 R10 2.06052 0.00000 0.00000 -0.00003 -0.00003 2.06049 R11 2.55766 0.00017 0.00000 0.00042 0.00042 2.55808 R12 2.05574 -0.00001 0.00000 -0.00009 -0.00009 2.05565 R13 2.73761 -0.00029 0.00000 -0.00028 -0.00028 2.73733 R14 2.06003 0.00000 0.00000 -0.00001 -0.00001 2.06001 R15 2.55865 0.00013 0.00000 0.00024 0.00024 2.55889 R16 2.05909 0.00000 0.00000 -0.00008 -0.00008 2.05901 R17 2.04656 0.00026 0.00000 0.00055 0.00055 2.04711 R18 2.04893 0.00018 0.00000 0.00080 0.00080 2.04973 R19 2.04814 0.00016 0.00000 -0.00019 -0.00019 2.04795 R20 2.04594 0.00019 0.00000 0.00013 0.00013 2.04606 A1 2.12085 0.00100 0.00000 -0.00261 -0.00262 2.11823 A2 1.99099 0.00063 0.00000 -0.00490 -0.00490 1.98609 A3 2.27684 -0.00013 0.00000 -0.00029 -0.00029 2.27656 A4 2.06048 -0.00005 0.00000 0.00066 0.00066 2.06114 A5 2.11327 0.00058 0.00000 -0.00123 -0.00123 2.11204 A6 2.10231 -0.00050 0.00000 0.00101 0.00101 2.10332 A7 2.05212 0.00003 0.00000 -0.00005 -0.00005 2.05208 A8 2.12240 0.00018 0.00000 -0.00068 -0.00068 2.12172 A9 2.10160 -0.00018 0.00000 0.00092 0.00092 2.10252 A10 2.04116 -0.00004 0.00000 0.00042 0.00042 2.04157 A11 2.12395 0.00009 0.00000 -0.00035 -0.00035 2.12360 A12 2.11802 -0.00005 0.00000 -0.00006 -0.00006 2.11796 A13 2.12739 0.00003 0.00000 -0.00011 -0.00011 2.12729 A14 2.09826 -0.00006 0.00000 -0.00005 -0.00005 2.09821 A15 2.05750 0.00003 0.00000 0.00016 0.00016 2.05766 A16 2.05360 0.00003 0.00000 0.00004 0.00004 2.05364 A17 2.10850 -0.00006 0.00000 0.00015 0.00015 2.10864 A18 2.12108 0.00002 0.00000 -0.00018 -0.00018 2.12089 A19 2.12251 0.00005 0.00000 -0.00029 -0.00029 2.12221 A20 2.04256 -0.00002 0.00000 0.00027 0.00027 2.04283 A21 2.11812 -0.00003 0.00000 0.00002 0.00003 2.11814 A22 1.70078 0.00184 0.00000 0.00482 0.00483 1.70560 A23 1.74299 -0.00116 0.00000 0.00194 0.00193 1.74492 A24 2.13255 -0.00006 0.00000 0.00087 0.00085 2.13340 A25 2.16584 -0.00029 0.00000 -0.00232 -0.00234 2.16350 A26 1.97829 0.00026 0.00000 0.00021 0.00019 1.97848 A27 2.14307 -0.00015 0.00000 -0.00017 -0.00017 2.14290 A28 2.11781 -0.00013 0.00000 -0.00030 -0.00030 2.11751 A29 1.96342 0.00004 0.00000 -0.00055 -0.00055 1.96287 D1 -1.78091 0.00007 0.00000 -0.00036 -0.00036 -1.78128 D2 -2.34544 -0.00011 0.00000 0.00090 0.00090 -2.34454 D3 0.69565 -0.00015 0.00000 0.00243 0.00242 0.69807 D4 2.87052 0.00001 0.00000 0.00533 0.00534 2.87586 D5 0.02458 -0.00023 0.00000 -0.00299 -0.00299 0.02159 D6 -2.99003 -0.00050 0.00000 -0.00481 -0.00481 -2.99484 D7 3.03868 0.00000 0.00000 0.00109 0.00109 3.03977 D8 0.02408 -0.00027 0.00000 -0.00073 -0.00073 0.02335 D9 3.11568 0.00016 0.00000 0.00169 0.00169 3.11737 D10 -0.03739 0.00026 0.00000 0.00235 0.00235 -0.03504 D11 0.10074 -0.00016 0.00000 -0.00220 -0.00220 0.09854 D12 -3.05233 -0.00006 0.00000 -0.00154 -0.00154 -3.05387 D13 -1.03116 -0.00113 0.00000 -0.00758 -0.00757 -1.03873 D14 -2.89248 -0.00097 0.00000 -0.01359 -0.01359 -2.90607 D15 0.37966 -0.00001 0.00000 -0.00124 -0.00124 0.37841 D16 1.97991 -0.00085 0.00000 -0.00343 -0.00342 1.97648 D17 0.11859 -0.00069 0.00000 -0.00944 -0.00944 0.10915 D18 -2.89246 0.00027 0.00000 0.00291 0.00290 -2.88956 D19 0.00043 0.00006 0.00000 0.00189 0.00189 0.00232 D20 3.14049 -0.00001 0.00000 0.00204 0.00204 -3.14066 D21 3.01662 0.00036 0.00000 0.00357 0.00357 3.02019 D22 -0.12651 0.00028 0.00000 0.00372 0.00372 -0.12279 D23 -0.47511 -0.00025 0.00000 0.00180 0.00180 -0.47331 D24 3.05574 0.00049 0.00000 0.00515 0.00515 3.06088 D25 2.79702 -0.00055 0.00000 0.00000 0.00000 2.79702 D26 0.04469 0.00019 0.00000 0.00335 0.00335 0.04803 D27 -3.12530 -0.00009 0.00000 -0.00049 -0.00049 -3.12579 D28 0.02393 -0.00010 0.00000 -0.00043 -0.00043 0.02350 D29 0.00431 0.00001 0.00000 0.00020 0.00020 0.00451 D30 -3.12964 0.00000 0.00000 0.00027 0.00027 -3.12938 D31 3.13896 0.00003 0.00000 -0.00071 -0.00071 3.13825 D32 0.00271 -0.00008 0.00000 -0.00083 -0.00083 0.00188 D33 0.00470 0.00002 0.00000 -0.00064 -0.00064 0.00406 D34 -3.13155 -0.00009 0.00000 -0.00076 -0.00076 -3.13231 D35 -0.01479 0.00010 0.00000 0.00005 0.00005 -0.01474 D36 3.12841 0.00017 0.00000 -0.00011 -0.00011 3.12830 D37 3.13236 -0.00001 0.00000 -0.00008 -0.00008 3.13228 D38 -0.00763 0.00006 0.00000 -0.00024 -0.00024 -0.00787 Item Value Threshold Converged? Maximum Force 0.001836 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.021760 0.001800 NO RMS Displacement 0.006229 0.001200 NO Predicted change in Energy=-2.290641D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.803076 1.079229 0.393233 2 16 0 2.060090 -0.344522 0.266786 3 8 0 1.789779 -1.416675 1.167143 4 6 0 -0.736175 0.995719 -0.376456 5 6 0 -0.509454 -0.357228 -0.876262 6 6 0 -1.892480 1.225858 0.483780 7 1 0 -2.031312 2.237731 0.865528 8 6 0 -2.762432 0.233667 0.785756 9 1 0 -3.633295 0.404745 1.414758 10 6 0 -2.546037 -1.105410 0.277533 11 1 0 -3.270754 -1.873112 0.549129 12 6 0 -1.475157 -1.386915 -0.501937 13 1 0 -1.297143 -2.393597 -0.878888 14 6 0 0.184003 1.987628 -0.583999 15 6 0 0.642290 -0.692840 -1.547168 16 1 0 0.147877 2.930038 -0.051022 17 1 0 0.929928 1.967075 -1.371198 18 1 0 1.223892 0.027137 -2.110943 19 1 0 0.839643 -1.713090 -1.851216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.452278 0.000000 3 O 2.613168 1.425911 0.000000 4 C 2.654654 3.166876 3.818741 0.000000 5 C 3.003801 2.812344 3.253368 1.460025 0.000000 6 C 3.699572 4.258637 4.583557 1.459456 2.503724 7 H 4.033326 4.875048 5.295883 2.182314 3.476160 8 C 4.659711 4.884705 4.857129 2.457066 2.861357 9 H 5.572483 5.856097 5.726134 3.457022 3.948133 10 C 4.868348 4.668562 4.437070 2.849218 2.457374 11 H 5.872339 5.552855 5.118522 3.938399 3.457516 12 C 4.198810 3.765035 3.666949 2.497756 1.460464 13 H 4.825989 4.096620 3.830105 3.471972 2.183406 14 C 2.097991 3.111665 4.151420 1.368826 2.462651 15 C 2.872770 2.328500 3.034493 2.474260 1.374506 16 H 2.522408 3.805300 4.803507 2.151522 3.452423 17 H 2.159601 3.050203 4.316513 2.170010 2.778339 18 H 2.777274 2.547735 3.626385 2.790781 2.162559 19 H 3.709825 2.801500 3.178224 3.463491 2.146850 6 7 8 9 10 6 C 0.000000 7 H 1.090363 0.000000 8 C 1.353679 2.134753 0.000000 9 H 2.138079 2.495564 1.087803 0.000000 10 C 2.429914 3.433259 1.448531 2.180820 0.000000 11 H 3.392274 4.305270 2.180115 2.463612 1.090112 12 C 2.823540 3.913735 2.437522 3.397253 1.354107 13 H 3.913022 5.003117 3.438114 4.306871 2.134590 14 C 2.456059 2.659192 3.692436 4.590459 4.214527 15 C 3.772428 4.643005 4.230021 5.315856 3.696645 16 H 2.711697 2.463375 4.054689 4.777329 4.863122 17 H 3.457793 3.720906 4.614182 5.570048 4.923496 18 H 4.228627 4.933807 4.931966 6.013769 4.604329 19 H 4.642641 5.588565 4.870157 5.929502 4.045205 11 12 13 14 15 11 H 0.000000 12 C 2.136655 0.000000 13 H 2.491039 1.089583 0.000000 14 C 5.303267 3.761261 4.634208 0.000000 15 C 4.593410 2.461266 2.664691 2.884897 0.000000 16 H 5.925999 4.633966 5.578041 1.083285 3.950714 17 H 6.006698 4.217736 4.921146 1.084670 2.681203 18 H 5.557766 3.445766 3.705878 2.693780 1.083729 19 H 4.762628 2.699119 2.444252 3.966234 1.082730 16 17 18 19 16 H 0.000000 17 H 1.811565 0.000000 18 H 3.718591 2.096902 0.000000 19 H 5.027711 3.712436 1.800971 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 8 0 -1.767726 1.132142 -0.445884 2 16 0 -2.064916 -0.280851 -0.290197 3 8 0 -1.814636 -1.380243 -1.163077 4 6 0 0.760092 0.997413 0.353601 5 6 0 0.491211 -0.337107 0.881267 6 6 0 1.931204 1.176381 -0.498736 7 1 0 2.101663 2.175125 -0.901659 8 6 0 2.776791 0.154318 -0.768579 9 1 0 3.658546 0.287289 -1.391588 10 6 0 2.518524 -1.166429 -0.232698 11 1 0 3.224763 -1.959513 -0.478848 12 6 0 1.432239 -1.400894 0.541005 13 1 0 1.222807 -2.393498 0.938580 14 6 0 -0.134720 2.018399 0.528491 15 6 0 -0.676247 -0.625934 1.546764 16 1 0 -0.067239 2.947052 -0.025184 17 1 0 -0.889128 2.036086 1.307634 18 1 0 -1.243798 0.122252 2.087665 19 1 0 -0.904619 -1.633239 1.871552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573205 0.8107118 0.6893634 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 341.0760246715 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\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001822 -0.000993 -0.001191 Ang= -0.27 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) = -0.540720822204E-02 A.U. after 15 cycles NFock= 14 Conv=0.27D-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 8 -0.000086614 -0.000067021 -0.000112015 2 16 -0.000198312 -0.000033930 -0.000203214 3 8 0.000002560 0.000029222 -0.000049155 4 6 -0.000039733 0.000083990 -0.000027107 5 6 0.000154849 -0.000022592 0.000021892 6 6 0.000001865 -0.000010375 -0.000004382 7 1 -0.000001427 -0.000000511 -0.000000061 8 6 0.000003369 0.000002233 -0.000000282 9 1 0.000000151 0.000000963 -0.000000332 10 6 0.000004437 -0.000001624 -0.000006246 11 1 0.000000422 -0.000000140 -0.000000212 12 6 -0.000007213 -0.000015306 0.000016258 13 1 -0.000000662 0.000001833 -0.000001890 14 6 0.000156068 -0.000037767 0.000053806 15 6 -0.000015537 0.000072039 0.000102566 16 1 -0.000048327 -0.000017807 0.000020998 17 1 -0.000032475 0.000010309 -0.000000295 18 1 0.000038546 -0.000043196 0.000084616 19 1 0.000068034 0.000049681 0.000105054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203214 RMS 0.000062440 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 0.000864571 RMS 0.000190896 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 --- -0.08398 0.00256 0.00809 0.00858 0.01111 Eigenvalues --- 0.01328 0.01681 0.01901 0.02215 0.02279 Eigenvalues --- 0.02431 0.02717 0.02865 0.03037 0.03215 Eigenvalues --- 0.03648 0.06291 0.07848 0.07952 0.08550 Eigenvalues --- 0.09562 0.10294 0.10807 0.10944 0.11159 Eigenvalues --- 0.11264 0.13781 0.14839 0.15018 0.16495 Eigenvalues --- 0.19302 0.22484 0.24719 0.26265 0.26367 Eigenvalues --- 0.26807 0.27158 0.27491 0.28008 0.28066 Eigenvalues --- 0.29649 0.40577 0.41537 0.43202 0.46017 Eigenvalues --- 0.49297 0.58378 0.63821 0.66510 0.70546 Eigenvalues --- 0.83031 Eigenvectors required to have negative eigenvalues: R2 D23 D15 D18 R1 1 -0.67252 -0.24888 0.24870 0.24219 0.20229 D25 A2 R3 R9 A23 1 -0.19154 -0.16901 -0.15616 0.15507 0.14745 RFO step: Lambda0=4.803401628D-06 Lambda=-7.02867768D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00246590 RMS(Int)= 0.00000234 Iteration 2 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74441 -0.00001 0.00000 -0.00081 -0.00081 2.74360 R2 3.96463 -0.00029 0.00000 0.00805 0.00805 3.97268 R3 4.08105 -0.00006 0.00000 0.00048 0.00048 4.08153 R4 2.69458 -0.00005 0.00000 -0.00004 -0.00004 2.69454 R5 2.75905 -0.00015 0.00000 0.00054 0.00054 2.75958 R6 2.75797 -0.00003 0.00000 0.00035 0.00035 2.75832 R7 2.58671 -0.00018 0.00000 -0.00070 -0.00070 2.58600 R8 2.75988 0.00000 0.00000 0.00021 0.00021 2.76009 R9 2.59744 -0.00009 0.00000 -0.00037 -0.00037 2.59707 R10 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R11 2.55808 0.00001 0.00000 -0.00018 -0.00018 2.55790 R12 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 R13 2.73733 0.00004 0.00000 0.00019 0.00019 2.73751 R14 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R15 2.55889 0.00001 0.00000 -0.00014 -0.00014 2.55875 R16 2.05901 0.00000 0.00000 0.00003 0.00003 2.05905 R17 2.04711 0.00000 0.00000 -0.00004 -0.00004 2.04707 R18 2.04973 -0.00002 0.00000 -0.00023 -0.00023 2.04950 R19 2.04795 -0.00005 0.00000 0.00001 0.00001 2.04796 R20 2.04606 -0.00006 0.00000 -0.00004 -0.00004 2.04602 A1 2.11823 -0.00054 0.00000 0.00000 0.00000 2.11823 A2 1.98609 -0.00038 0.00000 0.00059 0.00059 1.98668 A3 2.27656 0.00004 0.00000 0.00053 0.00053 2.27708 A4 2.06114 0.00006 0.00000 -0.00023 -0.00023 2.06091 A5 2.11204 -0.00041 0.00000 0.00031 0.00031 2.11235 A6 2.10332 0.00033 0.00000 -0.00008 -0.00008 2.10323 A7 2.05208 0.00003 0.00000 -0.00004 -0.00004 2.05203 A8 2.12172 -0.00020 0.00000 0.00034 0.00034 2.12206 A9 2.10252 0.00015 0.00000 -0.00027 -0.00027 2.10226 A10 2.04157 0.00003 0.00000 -0.00015 -0.00015 2.04142 A11 2.12360 -0.00005 0.00000 0.00014 0.00014 2.12374 A12 2.11796 0.00003 0.00000 0.00001 0.00001 2.11797 A13 2.12729 0.00000 0.00000 0.00003 0.00003 2.12732 A14 2.09821 0.00000 0.00000 0.00005 0.00005 2.09826 A15 2.05766 0.00000 0.00000 -0.00008 -0.00008 2.05758 A16 2.05364 0.00000 0.00000 -0.00004 -0.00004 2.05360 A17 2.10864 0.00000 0.00000 -0.00002 -0.00002 2.10863 A18 2.12089 0.00000 0.00000 0.00006 0.00006 2.12095 A19 2.12221 -0.00005 0.00000 0.00011 0.00011 2.12232 A20 2.04283 0.00002 0.00000 -0.00010 -0.00010 2.04272 A21 2.11814 0.00003 0.00000 -0.00001 -0.00001 2.11814 A22 1.70560 -0.00086 0.00000 -0.00145 -0.00145 1.70416 A23 1.74492 0.00069 0.00000 0.00287 0.00287 1.74779 A24 2.13340 0.00000 0.00000 -0.00033 -0.00033 2.13307 A25 2.16350 0.00010 0.00000 0.00062 0.00062 2.16412 A26 1.97848 -0.00008 0.00000 -0.00002 -0.00002 1.97846 A27 2.14290 0.00005 0.00000 0.00028 0.00028 2.14317 A28 2.11751 0.00004 0.00000 0.00034 0.00034 2.11784 A29 1.96287 -0.00003 0.00000 0.00005 0.00005 1.96293 D1 -1.78128 -0.00002 0.00000 -0.00074 -0.00074 -1.78201 D2 -2.34454 0.00005 0.00000 -0.00039 -0.00039 -2.34493 D3 0.69807 0.00006 0.00000 -0.00009 -0.00009 0.69799 D4 2.87586 0.00000 0.00000 -0.00005 -0.00005 2.87581 D5 0.02159 0.00010 0.00000 -0.00105 -0.00105 0.02054 D6 -2.99484 0.00023 0.00000 -0.00132 -0.00132 -2.99616 D7 3.03977 0.00000 0.00000 -0.00110 -0.00110 3.03867 D8 0.02335 0.00013 0.00000 -0.00138 -0.00138 0.02197 D9 3.11737 -0.00007 0.00000 0.00062 0.00062 3.11799 D10 -0.03504 -0.00011 0.00000 0.00070 0.00070 -0.03434 D11 0.09854 0.00008 0.00000 0.00065 0.00065 0.09919 D12 -3.05387 0.00004 0.00000 0.00072 0.00072 -3.05315 D13 -1.03873 0.00058 0.00000 0.00257 0.00257 -1.03616 D14 -2.90607 0.00034 0.00000 0.00017 0.00017 -2.90590 D15 0.37841 0.00014 0.00000 -0.00236 -0.00236 0.37605 D16 1.97648 0.00046 0.00000 0.00251 0.00251 1.97899 D17 0.10915 0.00022 0.00000 0.00010 0.00010 0.10925 D18 -2.88956 0.00001 0.00000 -0.00243 -0.00243 -2.89199 D19 0.00232 -0.00002 0.00000 0.00077 0.00077 0.00309 D20 -3.14066 0.00001 0.00000 0.00078 0.00078 -3.13988 D21 3.02019 -0.00018 0.00000 0.00109 0.00109 3.02128 D22 -0.12279 -0.00014 0.00000 0.00109 0.00109 -0.12169 D23 -0.47331 0.00000 0.00000 0.00171 0.00171 -0.47160 D24 3.06088 -0.00018 0.00000 -0.00040 -0.00040 3.06048 D25 2.79702 0.00014 0.00000 0.00141 0.00141 2.79843 D26 0.04803 -0.00003 0.00000 -0.00070 -0.00070 0.04733 D27 -3.12579 0.00004 0.00000 -0.00002 -0.00002 -3.12581 D28 0.02350 0.00005 0.00000 -0.00001 -0.00001 0.02349 D29 0.00451 0.00000 0.00000 0.00006 0.00006 0.00457 D30 -3.12938 0.00001 0.00000 0.00007 0.00007 -3.12931 D31 3.13825 -0.00002 0.00000 -0.00036 -0.00036 3.13789 D32 0.00188 0.00003 0.00000 -0.00031 -0.00031 0.00157 D33 0.00406 -0.00001 0.00000 -0.00035 -0.00035 0.00371 D34 -3.13231 0.00004 0.00000 -0.00029 -0.00029 -3.13261 D35 -0.01474 -0.00005 0.00000 -0.00009 -0.00009 -0.01483 D36 3.12830 -0.00008 0.00000 -0.00010 -0.00010 3.12820 D37 3.13228 0.00001 0.00000 -0.00004 -0.00004 3.13224 D38 -0.00787 -0.00003 0.00000 -0.00004 -0.00004 -0.00791 Item Value Threshold Converged? Maximum Force 0.000865 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.009085 0.001800 NO RMS Displacement 0.002468 0.001200 NO Predicted change in Energy=-1.112545D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.804620 1.075594 0.393159 2 16 0 2.060044 -0.347793 0.264359 3 8 0 1.790035 -1.421482 1.162939 4 6 0 -0.736685 0.996936 -0.376743 5 6 0 -0.509019 -0.356484 -0.875667 6 6 0 -1.893931 1.226834 0.482604 7 1 0 -2.033848 2.238997 0.863206 8 6 0 -2.763137 0.234279 0.785111 9 1 0 -3.634551 0.405250 1.413404 10 6 0 -2.545299 -1.105279 0.278496 11 1 0 -3.269376 -1.873326 0.550826 12 6 0 -1.473954 -1.386651 -0.500254 13 1 0 -1.294808 -2.393638 -0.875902 14 6 0 0.182778 1.989075 -0.583902 15 6 0 0.642355 -0.692052 -1.546834 16 1 0 0.145393 2.931516 -0.051113 17 1 0 0.930887 1.968268 -1.368853 18 1 0 1.224260 0.027817 -2.110442 19 1 0 0.840577 -1.712421 -1.849839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.451848 0.000000 3 O 2.613076 1.425889 0.000000 4 C 2.656533 3.168754 3.821476 0.000000 5 C 3.002282 2.810662 3.252043 1.460309 0.000000 6 C 3.702723 4.261573 4.587814 1.459640 2.503952 7 H 4.038352 4.879555 5.301984 2.182389 3.476392 8 C 4.661098 4.886007 4.859596 2.457246 2.861508 9 H 5.574481 5.857969 5.729382 3.457216 3.948295 10 C 4.867355 4.667244 4.435915 2.849514 2.457482 11 H 5.870811 5.550859 5.116296 3.938694 3.457638 12 C 4.196414 3.762048 3.663475 2.498061 1.460575 13 H 4.822089 4.091541 3.823377 3.472269 2.183451 14 C 2.102253 3.115225 4.155314 1.368455 2.462795 15 C 2.870368 2.325678 3.031849 2.474580 1.374312 16 H 2.528806 3.810418 4.809092 2.150975 3.452403 17 H 2.159853 3.050658 4.317234 2.169923 2.778675 18 H 2.775370 2.545447 3.624306 2.791095 2.162548 19 H 3.705867 2.796273 3.172214 3.463868 2.146855 6 7 8 9 10 6 C 0.000000 7 H 1.090371 0.000000 8 C 1.353585 2.134678 0.000000 9 H 2.138024 2.495515 1.087817 0.000000 10 C 2.429957 3.433314 1.448630 2.180868 0.000000 11 H 3.392269 4.305265 2.180176 2.463596 1.090113 12 C 2.823596 3.913799 2.437533 3.397230 1.354031 13 H 3.913094 5.003197 3.438154 4.306866 2.134533 14 C 2.455844 2.658950 3.692143 4.590178 4.214400 15 C 3.772730 4.643426 4.230063 5.315920 3.696447 16 H 2.711022 2.462652 4.053875 4.776485 4.862528 17 H 3.457921 3.720892 4.614335 5.570207 4.923852 18 H 4.229025 4.934285 4.932159 6.013983 4.604401 19 H 4.642956 5.588974 4.870252 5.929591 4.045069 11 12 13 14 15 11 H 0.000000 12 C 2.136623 0.000000 13 H 2.491023 1.089600 0.000000 14 C 5.303124 3.761288 4.634296 0.000000 15 C 4.593171 2.461009 2.664234 2.885636 0.000000 16 H 5.925326 4.633636 5.577788 1.083262 3.951506 17 H 6.007097 4.218200 4.921681 1.084550 2.681834 18 H 5.557828 3.445836 3.705838 2.694726 1.083734 19 H 4.762435 2.698992 2.443865 3.966910 1.082708 16 17 18 19 16 H 0.000000 17 H 1.811432 0.000000 18 H 3.719713 2.097945 0.000000 19 H 5.028404 3.713082 1.800987 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 8 0 -1.766783 1.132309 -0.449004 2 16 0 -2.065249 -0.279543 -0.289460 3 8 0 -1.816873 -1.381953 -1.159036 4 6 0 0.762413 0.998429 0.352503 5 6 0 0.489631 -0.335398 0.880706 6 6 0 1.935378 1.173850 -0.498337 7 1 0 2.109134 2.172062 -0.901191 8 6 0 2.778413 0.149469 -0.766902 9 1 0 3.661392 0.279873 -1.388744 10 6 0 2.515775 -1.170607 -0.231222 11 1 0 3.220001 -1.965698 -0.476666 12 6 0 1.428056 -1.401902 0.541285 13 1 0 1.215296 -2.393921 0.938602 14 6 0 -0.129808 2.021560 0.525169 15 6 0 -0.678473 -0.621117 1.546012 16 1 0 -0.058887 2.949411 -0.029373 17 1 0 -0.886880 2.041403 1.301505 18 1 0 -1.245245 0.128716 2.085454 19 1 0 -0.909883 -1.627704 1.870803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575834 0.8108663 0.6889818 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 341.0718984091 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\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000883 0.000134 0.000722 Ang= 0.13 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) = -0.540825563888E-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 8 -0.000015524 0.000056945 -0.000016275 2 16 -0.000000770 -0.000056911 -0.000010690 3 8 -0.000000334 -0.000000389 0.000000138 4 6 -0.000054766 -0.000043825 -0.000015198 5 6 -0.000026578 0.000008324 0.000033574 6 6 0.000014134 0.000005012 -0.000013381 7 1 -0.000000440 0.000000106 -0.000001129 8 6 -0.000005072 -0.000014763 -0.000001350 9 1 0.000000982 -0.000000506 0.000000829 10 6 -0.000005378 0.000009233 0.000009474 11 1 -0.000000320 0.000000370 -0.000000554 12 6 0.000011269 0.000002369 -0.000005920 13 1 -0.000002264 0.000001074 -0.000004045 14 6 0.000078610 0.000016965 0.000019415 15 6 0.000034379 0.000011640 0.000003385 16 1 -0.000014982 0.000006233 0.000010623 17 1 -0.000006625 -0.000000046 -0.000010910 18 1 -0.000006786 -0.000001712 -0.000004773 19 1 0.000000463 -0.000000119 0.000006788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078610 RMS 0.000020534 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 0.000056919 RMS 0.000013556 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07626 0.00372 0.00785 0.00858 0.01107 Eigenvalues --- 0.01316 0.01684 0.01896 0.02228 0.02279 Eigenvalues --- 0.02457 0.02705 0.02796 0.03038 0.03189 Eigenvalues --- 0.03634 0.06253 0.07846 0.07926 0.08547 Eigenvalues --- 0.09560 0.10293 0.10806 0.10944 0.11159 Eigenvalues --- 0.11264 0.13780 0.14839 0.15014 0.16495 Eigenvalues --- 0.19302 0.22283 0.24632 0.26265 0.26366 Eigenvalues --- 0.26803 0.27155 0.27491 0.27999 0.28065 Eigenvalues --- 0.29616 0.40571 0.41541 0.43175 0.46008 Eigenvalues --- 0.49340 0.58432 0.63821 0.66510 0.70545 Eigenvalues --- 0.83099 Eigenvectors required to have negative eigenvalues: R2 D23 D18 D15 D25 1 -0.65045 -0.26279 0.23367 0.22958 -0.20289 R1 A2 A23 R3 D26 1 0.19961 -0.18186 0.16052 -0.15669 0.15633 RFO step: Lambda0=6.797224257D-08 Lambda=-1.03217870D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039510 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74360 0.00006 0.00000 0.00000 0.00000 2.74359 R2 3.97268 -0.00002 0.00000 0.00051 0.00051 3.97319 R3 4.08153 -0.00001 0.00000 0.00008 0.00008 4.08161 R4 2.69454 0.00000 0.00000 -0.00002 -0.00002 2.69452 R5 2.75958 -0.00003 0.00000 -0.00001 -0.00001 2.75957 R6 2.75832 -0.00001 0.00000 0.00002 0.00002 2.75834 R7 2.58600 0.00004 0.00000 0.00004 0.00004 2.58605 R8 2.76009 -0.00001 0.00000 0.00001 0.00001 2.76009 R9 2.59707 0.00002 0.00000 -0.00001 -0.00001 2.59707 R10 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R11 2.55790 0.00001 0.00000 0.00000 0.00000 2.55791 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.73751 -0.00001 0.00000 -0.00001 -0.00001 2.73751 R14 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R15 2.55875 0.00001 0.00000 0.00000 0.00000 2.55875 R16 2.05905 0.00000 0.00000 0.00000 0.00000 2.05904 R17 2.04707 0.00001 0.00000 0.00004 0.00004 2.04711 R18 2.04950 0.00000 0.00000 -0.00003 -0.00003 2.04947 R19 2.04796 0.00000 0.00000 -0.00001 -0.00001 2.04795 R20 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 A1 2.11823 -0.00002 0.00000 0.00024 0.00024 2.11847 A2 1.98668 -0.00002 0.00000 0.00077 0.00077 1.98745 A3 2.27708 0.00000 0.00000 0.00002 0.00002 2.27710 A4 2.06091 0.00000 0.00000 -0.00005 -0.00005 2.06086 A5 2.11235 -0.00003 0.00000 0.00014 0.00014 2.11249 A6 2.10323 0.00002 0.00000 -0.00013 -0.00013 2.10310 A7 2.05203 0.00001 0.00000 0.00002 0.00002 2.05206 A8 2.12206 -0.00003 0.00000 0.00003 0.00003 2.12209 A9 2.10226 0.00002 0.00000 -0.00004 -0.00004 2.10221 A10 2.04142 0.00000 0.00000 -0.00002 -0.00002 2.04141 A11 2.12374 0.00000 0.00000 0.00004 0.00004 2.12378 A12 2.11797 0.00000 0.00000 -0.00002 -0.00002 2.11794 A13 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A14 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A15 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 A16 2.05360 0.00000 0.00000 0.00001 0.00001 2.05360 A17 2.10863 0.00000 0.00000 -0.00002 -0.00002 2.10861 A18 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A19 2.12232 -0.00001 0.00000 0.00001 0.00001 2.12233 A20 2.04272 0.00000 0.00000 -0.00002 -0.00002 2.04271 A21 2.11814 0.00000 0.00000 0.00000 0.00000 2.11814 A22 1.70416 -0.00003 0.00000 0.00023 0.00023 1.70439 A23 1.74779 0.00003 0.00000 -0.00042 -0.00042 1.74737 A24 2.13307 -0.00001 0.00000 -0.00020 -0.00020 2.13287 A25 2.16412 0.00000 0.00000 0.00006 0.00006 2.16418 A26 1.97846 0.00001 0.00000 0.00019 0.00019 1.97865 A27 2.14317 0.00000 0.00000 -0.00003 -0.00003 2.14314 A28 2.11784 0.00000 0.00000 -0.00002 -0.00002 2.11782 A29 1.96293 0.00000 0.00000 0.00011 0.00011 1.96304 D1 -1.78201 0.00000 0.00000 0.00093 0.00093 -1.78108 D2 -2.34493 0.00000 0.00000 0.00067 0.00067 -2.34426 D3 0.69799 0.00000 0.00000 -0.00119 -0.00119 0.69679 D4 2.87581 -0.00001 0.00000 -0.00146 -0.00146 2.87435 D5 0.02054 0.00000 0.00000 0.00037 0.00037 0.02091 D6 -2.99616 0.00001 0.00000 0.00026 0.00026 -2.99590 D7 3.03867 0.00000 0.00000 -0.00001 -0.00001 3.03866 D8 0.02197 0.00000 0.00000 -0.00012 -0.00012 0.02185 D9 3.11799 0.00000 0.00000 -0.00002 -0.00002 3.11797 D10 -0.03434 -0.00001 0.00000 -0.00005 -0.00005 -0.03439 D11 0.09919 0.00001 0.00000 0.00034 0.00034 0.09953 D12 -3.05315 0.00001 0.00000 0.00031 0.00031 -3.05283 D13 -1.03616 0.00003 0.00000 0.00055 0.00055 -1.03561 D14 -2.90590 0.00001 0.00000 0.00098 0.00098 -2.90492 D15 0.37605 0.00002 0.00000 0.00049 0.00049 0.37654 D16 1.97899 0.00002 0.00000 0.00016 0.00016 1.97915 D17 0.10925 0.00001 0.00000 0.00059 0.00059 0.10984 D18 -2.89199 0.00001 0.00000 0.00010 0.00010 -2.89189 D19 0.00309 0.00000 0.00000 -0.00046 -0.00046 0.00263 D20 -3.13988 0.00000 0.00000 -0.00062 -0.00062 -3.14050 D21 3.02128 -0.00001 0.00000 -0.00035 -0.00035 3.02093 D22 -0.12169 -0.00001 0.00000 -0.00051 -0.00051 -0.12220 D23 -0.47160 -0.00001 0.00000 -0.00002 -0.00002 -0.47162 D24 3.06048 -0.00001 0.00000 -0.00023 -0.00023 3.06025 D25 2.79843 0.00000 0.00000 -0.00014 -0.00014 2.79829 D26 0.04733 0.00000 0.00000 -0.00035 -0.00035 0.04698 D27 -3.12581 0.00000 0.00000 -0.00013 -0.00013 -3.12595 D28 0.02349 0.00000 0.00000 -0.00021 -0.00021 0.02329 D29 0.00457 0.00000 0.00000 -0.00017 -0.00017 0.00440 D30 -3.12931 0.00000 0.00000 -0.00024 -0.00024 -3.12955 D31 3.13789 0.00000 0.00000 0.00027 0.00027 3.13816 D32 0.00157 0.00000 0.00000 0.00013 0.00013 0.00170 D33 0.00371 0.00000 0.00000 0.00020 0.00020 0.00391 D34 -3.13261 0.00000 0.00000 0.00006 0.00006 -3.13255 D35 -0.01483 0.00000 0.00000 0.00022 0.00022 -0.01461 D36 3.12820 0.00000 0.00000 0.00039 0.00039 3.12859 D37 3.13224 0.00000 0.00000 0.00007 0.00007 3.13231 D38 -0.00791 0.00000 0.00000 0.00023 0.00023 -0.00768 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001509 0.001800 YES RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-1.762273D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4518 -DE/DX = 0.0001 ! ! R2 R(1,14) 2.1023 -DE/DX = 0.0 ! ! R3 R(1,17) 2.1599 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4259 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4603 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4596 -DE/DX = 0.0 ! ! R7 R(4,14) 1.3685 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4606 -DE/DX = 0.0 ! ! R9 R(5,15) 1.3743 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0904 -DE/DX = 0.0 ! ! R11 R(6,8) 1.3536 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0878 -DE/DX = 0.0 ! ! R13 R(8,10) 1.4486 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0901 -DE/DX = 0.0 ! ! R15 R(10,12) 1.354 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0896 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0845 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0837 -DE/DX = 0.0 ! ! R20 R(15,19) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,14) 121.3659 -DE/DX = 0.0 ! ! A2 A(2,1,17) 113.8283 -DE/DX = 0.0 ! ! A3 A(1,2,3) 130.4672 -DE/DX = 0.0 ! ! A4 A(5,4,6) 118.0814 -DE/DX = 0.0 ! ! A5 A(5,4,14) 121.0288 -DE/DX = 0.0 ! ! A6 A(6,4,14) 120.5064 -DE/DX = 0.0 ! ! A7 A(4,5,12) 117.5728 -DE/DX = 0.0 ! ! A8 A(4,5,15) 121.5851 -DE/DX = 0.0 ! ! A9 A(12,5,15) 120.4503 -DE/DX = 0.0 ! ! A10 A(4,6,7) 116.965 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.6815 -DE/DX = 0.0 ! ! A12 A(7,6,8) 121.3505 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.8864 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.2217 -DE/DX = 0.0 ! ! A15 A(9,8,10) 117.8906 -DE/DX = 0.0 ! ! A16 A(8,10,11) 117.6623 -DE/DX = 0.0 ! ! A17 A(8,10,12) 120.8154 -DE/DX = 0.0 ! ! A18 A(11,10,12) 121.5215 -DE/DX = 0.0 ! ! A19 A(5,12,10) 121.6001 -DE/DX = 0.0 ! ! A20 A(5,12,13) 117.0395 -DE/DX = 0.0 ! ! A21 A(10,12,13) 121.3604 -DE/DX = 0.0 ! ! A22 A(1,14,4) 97.6409 -DE/DX = 0.0 ! ! A23 A(1,14,16) 100.1411 -DE/DX = 0.0 ! ! A24 A(4,14,16) 122.2161 -DE/DX = 0.0 ! ! A25 A(4,14,17) 123.9951 -DE/DX = 0.0 ! ! A26 A(16,14,17) 113.3576 -DE/DX = 0.0 ! ! A27 A(5,15,18) 122.7948 -DE/DX = 0.0 ! ! A28 A(5,15,19) 121.3434 -DE/DX = 0.0 ! ! A29 A(18,15,19) 112.4673 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -102.1017 -DE/DX = 0.0 ! ! D2 D(17,1,2,3) -134.3547 -DE/DX = 0.0 ! ! D3 D(2,1,14,4) 39.9918 -DE/DX = 0.0 ! ! D4 D(2,1,14,16) 164.7715 -DE/DX = 0.0 ! ! D5 D(6,4,5,12) 1.1769 -DE/DX = 0.0 ! ! D6 D(6,4,5,15) -171.6673 -DE/DX = 0.0 ! ! D7 D(14,4,5,12) 174.1031 -DE/DX = 0.0 ! ! D8 D(14,4,5,15) 1.2589 -DE/DX = 0.0 ! ! D9 D(5,4,6,7) 178.6477 -DE/DX = 0.0 ! ! D10 D(5,4,6,8) -1.9677 -DE/DX = 0.0 ! ! D11 D(14,4,6,7) 5.683 -DE/DX = 0.0 ! ! D12 D(14,4,6,8) -174.9324 -DE/DX = 0.0 ! ! D13 D(5,4,14,1) -59.3676 -DE/DX = 0.0 ! ! D14 D(5,4,14,16) -166.4959 -DE/DX = 0.0 ! ! D15 D(5,4,14,17) 21.546 -DE/DX = 0.0 ! ! D16 D(6,4,14,1) 113.3877 -DE/DX = 0.0 ! ! D17 D(6,4,14,16) 6.2594 -DE/DX = 0.0 ! ! D18 D(6,4,14,17) -165.6987 -DE/DX = 0.0 ! ! D19 D(4,5,12,10) 0.177 -DE/DX = 0.0 ! ! D20 D(4,5,12,13) -179.9019 -DE/DX = 0.0 ! ! D21 D(15,5,12,10) 173.1064 -DE/DX = 0.0 ! ! D22 D(15,5,12,13) -6.9725 -DE/DX = 0.0 ! ! D23 D(4,5,15,18) -27.0206 -DE/DX = 0.0 ! ! D24 D(4,5,15,19) 175.3527 -DE/DX = 0.0 ! ! D25 D(12,5,15,18) 160.3384 -DE/DX = 0.0 ! ! D26 D(12,5,15,19) 2.7118 -DE/DX = 0.0 ! ! D27 D(4,6,8,9) -179.096 -DE/DX = 0.0 ! ! D28 D(4,6,8,10) 1.3461 -DE/DX = 0.0 ! ! D29 D(7,6,8,9) 0.2618 -DE/DX = 0.0 ! ! D30 D(7,6,8,10) -179.2961 -DE/DX = 0.0 ! ! D31 D(6,8,10,11) 179.7879 -DE/DX = 0.0 ! ! D32 D(6,8,10,12) 0.0902 -DE/DX = 0.0 ! ! D33 D(9,8,10,11) 0.2125 -DE/DX = 0.0 ! ! D34 D(9,8,10,12) -179.4852 -DE/DX = 0.0 ! ! D35 D(8,10,12,5) -0.8497 -DE/DX = 0.0 ! ! D36 D(8,10,12,13) 179.2326 -DE/DX = 0.0 ! ! D37 D(11,10,12,5) 179.4644 -DE/DX = 0.0 ! ! D38 D(11,10,12,13) -0.4533 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.804620 1.075594 0.393159 2 16 0 2.060044 -0.347793 0.264359 3 8 0 1.790035 -1.421482 1.162939 4 6 0 -0.736685 0.996936 -0.376743 5 6 0 -0.509019 -0.356484 -0.875667 6 6 0 -1.893931 1.226834 0.482604 7 1 0 -2.033848 2.238997 0.863206 8 6 0 -2.763137 0.234279 0.785111 9 1 0 -3.634551 0.405250 1.413404 10 6 0 -2.545299 -1.105279 0.278496 11 1 0 -3.269376 -1.873326 0.550826 12 6 0 -1.473954 -1.386651 -0.500254 13 1 0 -1.294808 -2.393638 -0.875902 14 6 0 0.182778 1.989075 -0.583902 15 6 0 0.642355 -0.692052 -1.546834 16 1 0 0.145393 2.931516 -0.051113 17 1 0 0.930887 1.968268 -1.368853 18 1 0 1.224260 0.027817 -2.110442 19 1 0 0.840577 -1.712421 -1.849839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.451848 0.000000 3 O 2.613076 1.425889 0.000000 4 C 2.656533 3.168754 3.821476 0.000000 5 C 3.002282 2.810662 3.252043 1.460309 0.000000 6 C 3.702723 4.261573 4.587814 1.459640 2.503952 7 H 4.038352 4.879555 5.301984 2.182389 3.476392 8 C 4.661098 4.886007 4.859596 2.457246 2.861508 9 H 5.574481 5.857969 5.729382 3.457216 3.948295 10 C 4.867355 4.667244 4.435915 2.849514 2.457482 11 H 5.870811 5.550859 5.116296 3.938694 3.457638 12 C 4.196414 3.762048 3.663475 2.498061 1.460575 13 H 4.822089 4.091541 3.823377 3.472269 2.183451 14 C 2.102253 3.115225 4.155314 1.368455 2.462795 15 C 2.870368 2.325678 3.031849 2.474580 1.374312 16 H 2.528806 3.810418 4.809092 2.150975 3.452403 17 H 2.159853 3.050658 4.317234 2.169923 2.778675 18 H 2.775370 2.545447 3.624306 2.791095 2.162548 19 H 3.705867 2.796273 3.172214 3.463868 2.146855 6 7 8 9 10 6 C 0.000000 7 H 1.090371 0.000000 8 C 1.353585 2.134678 0.000000 9 H 2.138024 2.495515 1.087817 0.000000 10 C 2.429957 3.433314 1.448630 2.180868 0.000000 11 H 3.392269 4.305265 2.180176 2.463596 1.090113 12 C 2.823596 3.913799 2.437533 3.397230 1.354031 13 H 3.913094 5.003197 3.438154 4.306866 2.134533 14 C 2.455844 2.658950 3.692143 4.590178 4.214400 15 C 3.772730 4.643426 4.230063 5.315920 3.696447 16 H 2.711022 2.462652 4.053875 4.776485 4.862528 17 H 3.457921 3.720892 4.614335 5.570207 4.923852 18 H 4.229025 4.934285 4.932159 6.013983 4.604401 19 H 4.642956 5.588974 4.870252 5.929591 4.045069 11 12 13 14 15 11 H 0.000000 12 C 2.136623 0.000000 13 H 2.491023 1.089600 0.000000 14 C 5.303124 3.761288 4.634296 0.000000 15 C 4.593171 2.461009 2.664234 2.885636 0.000000 16 H 5.925326 4.633636 5.577788 1.083262 3.951506 17 H 6.007097 4.218200 4.921681 1.084550 2.681834 18 H 5.557828 3.445836 3.705838 2.694726 1.083734 19 H 4.762435 2.698992 2.443865 3.966910 1.082708 16 17 18 19 16 H 0.000000 17 H 1.811432 0.000000 18 H 3.719713 2.097945 0.000000 19 H 5.028404 3.713082 1.800987 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 8 0 -1.766783 1.132309 -0.449004 2 16 0 -2.065249 -0.279543 -0.289460 3 8 0 -1.816873 -1.381953 -1.159036 4 6 0 0.762413 0.998429 0.352503 5 6 0 0.489631 -0.335398 0.880706 6 6 0 1.935378 1.173850 -0.498337 7 1 0 2.109134 2.172062 -0.901191 8 6 0 2.778413 0.149469 -0.766902 9 1 0 3.661392 0.279873 -1.388744 10 6 0 2.515775 -1.170607 -0.231222 11 1 0 3.220001 -1.965698 -0.476666 12 6 0 1.428056 -1.401902 0.541285 13 1 0 1.215296 -2.393921 0.938602 14 6 0 -0.129808 2.021560 0.525169 15 6 0 -0.678473 -0.621117 1.546012 16 1 0 -0.058887 2.949411 -0.029373 17 1 0 -0.886880 2.041403 1.301505 18 1 0 -1.245245 0.128716 2.085454 19 1 0 -0.909883 -1.627704 1.870803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575834 0.8108663 0.6889818 ********************************************************************** 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 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56413 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37825 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18168 0.18731 0.19370 0.20682 Alpha virt. eigenvalues -- 0.20815 0.21282 0.21435 0.21469 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22677 0.23313 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.645435 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 4.808461 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.621930 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142081 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.808383 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.079197 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856490 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.209112 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846395 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.058260 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857459 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243054 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838214 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101251 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.529712 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852584 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.848905 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826682 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 O 0.000000 2 S 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.826397 Mulliken charges: 1 1 O -0.645435 2 S 1.191539 3 O -0.621930 4 C -0.142081 5 C 0.191617 6 C -0.079197 7 H 0.143510 8 C -0.209112 9 H 0.153605 10 C -0.058260 11 H 0.142541 12 C -0.243054 13 H 0.161786 14 C -0.101251 15 C -0.529712 16 H 0.147416 17 H 0.151095 18 H 0.173318 19 H 0.173603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.645435 2 S 1.191539 3 O -0.621930 4 C -0.142081 5 C 0.191617 6 C 0.064313 8 C -0.055506 10 C 0.084281 12 C -0.081268 14 C 0.197260 15 C -0.182791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4327 Y= 1.3993 Z= 2.4967 Tot= 2.8946 N-N= 3.410718984091D+02 E-N=-6.107237125862D+02 KE=-3.438876228286D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RPM6|ZDO|C8H8O2S1|JS6815|16-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|O,1.8046199368,1.0755942068,0.39 31594729|S,2.0600444194,-0.3477932506,0.2643586061|O,1.7900350397,-1.4 214823653,1.1629389098|C,-0.7366849945,0.9969361048,-0.3767428069|C,-0 .5090193643,-0.3564839543,-0.8756667603|C,-1.8939313987,1.2268336237,0 .4826041749|H,-2.0338483882,2.2389967377,0.8632058405|C,-2.7631365442, 0.2342792944,0.7851114497|H,-3.6345511007,0.4052499949,1.4134039328|C, -2.5452988277,-1.1052790157,0.2784960051|H,-3.269375823,-1.8733260435, 0.5508257947|C,-1.4739544934,-1.3866509276,-0.500253635|H,-1.294807711 6,-2.3936377436,-0.8759020012|C,0.1827783223,1.989075412,-0.5839016058 |C,0.6423547391,-0.6920520426,-1.5468344569|H,0.1453927776,2.931516066 2,-0.0511130515|H,0.9308869815,1.9682681741,-1.3688528355|H,1.22425983 86,0.0278168212,-2.1104424923|H,0.8405765913,-1.7124210928,-1.84983854 11||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=2.951e-009|R MSF=2.053e-005|Dipole=-0.1657435,0.5317891,-0.993301|PG=C01 [X(C8H8O2S 1)]||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 10:20:08 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,1.8046199368,1.0755942068,0.3931594729 S,0,2.0600444194,-0.3477932506,0.2643586061 O,0,1.7900350397,-1.4214823653,1.1629389098 C,0,-0.7366849945,0.9969361048,-0.3767428069 C,0,-0.5090193643,-0.3564839543,-0.8756667603 C,0,-1.8939313987,1.2268336237,0.4826041749 H,0,-2.0338483882,2.2389967377,0.8632058405 C,0,-2.7631365442,0.2342792944,0.7851114497 H,0,-3.6345511007,0.4052499949,1.4134039328 C,0,-2.5452988277,-1.1052790157,0.2784960051 H,0,-3.269375823,-1.8733260435,0.5508257947 C,0,-1.4739544934,-1.3866509276,-0.500253635 H,0,-1.2948077116,-2.3936377436,-0.8759020012 C,0,0.1827783223,1.989075412,-0.5839016058 C,0,0.6423547391,-0.6920520426,-1.5468344569 H,0,0.1453927776,2.9315160662,-0.0511130515 H,0,0.9308869815,1.9682681741,-1.3688528355 H,0,1.2242598386,0.0278168212,-2.1104424923 H,0,0.8405765913,-1.7124210928,-1.8498385411 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4518 calculate D2E/DX2 analytically ! ! R2 R(1,14) 2.1023 calculate D2E/DX2 analytically ! ! R3 R(1,17) 2.1599 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4259 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4603 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4596 calculate D2E/DX2 analytically ! ! R7 R(4,14) 1.3685 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(5,15) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0904 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.3536 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.4486 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0901 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.354 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0896 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0845 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0837 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.0827 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 121.3659 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 113.8283 calculate D2E/DX2 analytically ! ! A3 A(1,2,3) 130.4672 calculate D2E/DX2 analytically ! ! A4 A(5,4,6) 118.0814 calculate D2E/DX2 analytically ! ! A5 A(5,4,14) 121.0288 calculate D2E/DX2 analytically ! ! A6 A(6,4,14) 120.5064 calculate D2E/DX2 analytically ! ! A7 A(4,5,12) 117.5728 calculate D2E/DX2 analytically ! ! A8 A(4,5,15) 121.5851 calculate D2E/DX2 analytically ! ! A9 A(12,5,15) 120.4503 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 116.965 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 121.6815 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 121.3505 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.8864 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.2217 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 117.8906 calculate D2E/DX2 analytically ! ! A16 A(8,10,11) 117.6623 calculate D2E/DX2 analytically ! ! A17 A(8,10,12) 120.8154 calculate D2E/DX2 analytically ! ! A18 A(11,10,12) 121.5215 calculate D2E/DX2 analytically ! ! A19 A(5,12,10) 121.6001 calculate D2E/DX2 analytically ! ! A20 A(5,12,13) 117.0395 calculate D2E/DX2 analytically ! ! A21 A(10,12,13) 121.3604 calculate D2E/DX2 analytically ! ! A22 A(1,14,4) 97.6409 calculate D2E/DX2 analytically ! ! A23 A(1,14,16) 100.1411 calculate D2E/DX2 analytically ! ! A24 A(4,14,16) 122.2161 calculate D2E/DX2 analytically ! ! A25 A(4,14,17) 123.9951 calculate D2E/DX2 analytically ! ! A26 A(16,14,17) 113.3576 calculate D2E/DX2 analytically ! ! A27 A(5,15,18) 122.7948 calculate D2E/DX2 analytically ! ! A28 A(5,15,19) 121.3434 calculate D2E/DX2 analytically ! ! A29 A(18,15,19) 112.4673 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) -102.1017 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,3) -134.3547 calculate D2E/DX2 analytically ! ! D3 D(2,1,14,4) 39.9918 calculate D2E/DX2 analytically ! ! D4 D(2,1,14,16) 164.7715 calculate D2E/DX2 analytically ! ! D5 D(6,4,5,12) 1.1769 calculate D2E/DX2 analytically ! ! D6 D(6,4,5,15) -171.6673 calculate D2E/DX2 analytically ! ! D7 D(14,4,5,12) 174.1031 calculate D2E/DX2 analytically ! ! D8 D(14,4,5,15) 1.2589 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,7) 178.6477 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,8) -1.9677 calculate D2E/DX2 analytically ! ! D11 D(14,4,6,7) 5.683 calculate D2E/DX2 analytically ! ! D12 D(14,4,6,8) -174.9324 calculate D2E/DX2 analytically ! ! D13 D(5,4,14,1) -59.3676 calculate D2E/DX2 analytically ! ! D14 D(5,4,14,16) -166.4959 calculate D2E/DX2 analytically ! ! D15 D(5,4,14,17) 21.546 calculate D2E/DX2 analytically ! ! D16 D(6,4,14,1) 113.3877 calculate D2E/DX2 analytically ! ! D17 D(6,4,14,16) 6.2594 calculate D2E/DX2 analytically ! ! D18 D(6,4,14,17) -165.6987 calculate D2E/DX2 analytically ! ! D19 D(4,5,12,10) 0.177 calculate D2E/DX2 analytically ! ! D20 D(4,5,12,13) -179.9019 calculate D2E/DX2 analytically ! ! D21 D(15,5,12,10) 173.1064 calculate D2E/DX2 analytically ! ! D22 D(15,5,12,13) -6.9725 calculate D2E/DX2 analytically ! ! D23 D(4,5,15,18) -27.0206 calculate D2E/DX2 analytically ! ! D24 D(4,5,15,19) 175.3527 calculate D2E/DX2 analytically ! ! D25 D(12,5,15,18) 160.3384 calculate D2E/DX2 analytically ! ! D26 D(12,5,15,19) 2.7118 calculate D2E/DX2 analytically ! ! D27 D(4,6,8,9) -179.096 calculate D2E/DX2 analytically ! ! D28 D(4,6,8,10) 1.3461 calculate D2E/DX2 analytically ! ! D29 D(7,6,8,9) 0.2618 calculate D2E/DX2 analytically ! ! D30 D(7,6,8,10) -179.2961 calculate D2E/DX2 analytically ! ! D31 D(6,8,10,11) 179.7879 calculate D2E/DX2 analytically ! ! D32 D(6,8,10,12) 0.0902 calculate D2E/DX2 analytically ! ! D33 D(9,8,10,11) 0.2125 calculate D2E/DX2 analytically ! ! D34 D(9,8,10,12) -179.4852 calculate D2E/DX2 analytically ! ! D35 D(8,10,12,5) -0.8497 calculate D2E/DX2 analytically ! ! D36 D(8,10,12,13) 179.2326 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,5) 179.4644 calculate D2E/DX2 analytically ! ! D38 D(11,10,12,13) -0.4533 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 8 0 1.804620 1.075594 0.393159 2 16 0 2.060044 -0.347793 0.264359 3 8 0 1.790035 -1.421482 1.162939 4 6 0 -0.736685 0.996936 -0.376743 5 6 0 -0.509019 -0.356484 -0.875667 6 6 0 -1.893931 1.226834 0.482604 7 1 0 -2.033848 2.238997 0.863206 8 6 0 -2.763137 0.234279 0.785111 9 1 0 -3.634551 0.405250 1.413404 10 6 0 -2.545299 -1.105279 0.278496 11 1 0 -3.269376 -1.873326 0.550826 12 6 0 -1.473954 -1.386651 -0.500254 13 1 0 -1.294808 -2.393638 -0.875902 14 6 0 0.182778 1.989075 -0.583902 15 6 0 0.642355 -0.692052 -1.546834 16 1 0 0.145393 2.931516 -0.051113 17 1 0 0.930887 1.968268 -1.368853 18 1 0 1.224260 0.027817 -2.110442 19 1 0 0.840577 -1.712421 -1.849839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.451848 0.000000 3 O 2.613076 1.425889 0.000000 4 C 2.656533 3.168754 3.821476 0.000000 5 C 3.002282 2.810662 3.252043 1.460309 0.000000 6 C 3.702723 4.261573 4.587814 1.459640 2.503952 7 H 4.038352 4.879555 5.301984 2.182389 3.476392 8 C 4.661098 4.886007 4.859596 2.457246 2.861508 9 H 5.574481 5.857969 5.729382 3.457216 3.948295 10 C 4.867355 4.667244 4.435915 2.849514 2.457482 11 H 5.870811 5.550859 5.116296 3.938694 3.457638 12 C 4.196414 3.762048 3.663475 2.498061 1.460575 13 H 4.822089 4.091541 3.823377 3.472269 2.183451 14 C 2.102253 3.115225 4.155314 1.368455 2.462795 15 C 2.870368 2.325678 3.031849 2.474580 1.374312 16 H 2.528806 3.810418 4.809092 2.150975 3.452403 17 H 2.159853 3.050658 4.317234 2.169923 2.778675 18 H 2.775370 2.545447 3.624306 2.791095 2.162548 19 H 3.705867 2.796273 3.172214 3.463868 2.146855 6 7 8 9 10 6 C 0.000000 7 H 1.090371 0.000000 8 C 1.353585 2.134678 0.000000 9 H 2.138024 2.495515 1.087817 0.000000 10 C 2.429957 3.433314 1.448630 2.180868 0.000000 11 H 3.392269 4.305265 2.180176 2.463596 1.090113 12 C 2.823596 3.913799 2.437533 3.397230 1.354031 13 H 3.913094 5.003197 3.438154 4.306866 2.134533 14 C 2.455844 2.658950 3.692143 4.590178 4.214400 15 C 3.772730 4.643426 4.230063 5.315920 3.696447 16 H 2.711022 2.462652 4.053875 4.776485 4.862528 17 H 3.457921 3.720892 4.614335 5.570207 4.923852 18 H 4.229025 4.934285 4.932159 6.013983 4.604401 19 H 4.642956 5.588974 4.870252 5.929591 4.045069 11 12 13 14 15 11 H 0.000000 12 C 2.136623 0.000000 13 H 2.491023 1.089600 0.000000 14 C 5.303124 3.761288 4.634296 0.000000 15 C 4.593171 2.461009 2.664234 2.885636 0.000000 16 H 5.925326 4.633636 5.577788 1.083262 3.951506 17 H 6.007097 4.218200 4.921681 1.084550 2.681834 18 H 5.557828 3.445836 3.705838 2.694726 1.083734 19 H 4.762435 2.698992 2.443865 3.966910 1.082708 16 17 18 19 16 H 0.000000 17 H 1.811432 0.000000 18 H 3.719713 2.097945 0.000000 19 H 5.028404 3.713082 1.800987 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 8 0 -1.766783 1.132309 -0.449004 2 16 0 -2.065249 -0.279543 -0.289460 3 8 0 -1.816873 -1.381953 -1.159036 4 6 0 0.762413 0.998429 0.352503 5 6 0 0.489631 -0.335398 0.880706 6 6 0 1.935378 1.173850 -0.498337 7 1 0 2.109134 2.172062 -0.901191 8 6 0 2.778413 0.149469 -0.766902 9 1 0 3.661392 0.279873 -1.388744 10 6 0 2.515775 -1.170607 -0.231222 11 1 0 3.220001 -1.965698 -0.476666 12 6 0 1.428056 -1.401902 0.541285 13 1 0 1.215296 -2.393921 0.938602 14 6 0 -0.129808 2.021560 0.525169 15 6 0 -0.678473 -0.621117 1.546012 16 1 0 -0.058887 2.949411 -0.029373 17 1 0 -0.886880 2.041403 1.301505 18 1 0 -1.245245 0.128716 2.085454 19 1 0 -0.909883 -1.627704 1.870803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575834 0.8108663 0.6889818 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 341.0718984091 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\js6815\Desktop\year3 computational lab\ex3\shenjy3_ex3_endo_opt3.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) = -0.540825563371E-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=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56413 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37825 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18168 0.18731 0.19370 0.20682 Alpha virt. eigenvalues -- 0.20815 0.21282 0.21435 0.21469 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22677 0.23313 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.645435 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 4.808461 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.621930 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142081 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.808383 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.079197 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856490 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.209112 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846395 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.058260 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857459 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243054 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838214 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101251 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.529712 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852584 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.848905 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826682 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 O 0.000000 2 S 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.826397 Mulliken charges: 1 1 O -0.645435 2 S 1.191539 3 O -0.621930 4 C -0.142081 5 C 0.191617 6 C -0.079197 7 H 0.143510 8 C -0.209112 9 H 0.153605 10 C -0.058260 11 H 0.142541 12 C -0.243054 13 H 0.161786 14 C -0.101251 15 C -0.529712 16 H 0.147416 17 H 0.151095 18 H 0.173318 19 H 0.173603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.645435 2 S 1.191539 3 O -0.621930 4 C -0.142081 5 C 0.191617 6 C 0.064313 8 C -0.055506 10 C 0.084281 12 C -0.081268 14 C 0.197260 15 C -0.182791 APT charges: 1 1 O -0.518941 2 S 1.084075 3 O -0.584931 4 C -0.389670 5 C 0.421942 6 C 0.002463 7 H 0.161251 8 C -0.389028 9 H 0.194639 10 C 0.092314 11 H 0.172857 12 C -0.377369 13 H 0.181022 14 C 0.035955 15 C -0.820344 16 H 0.187631 17 H 0.133584 18 H 0.186395 19 H 0.226144 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.518941 2 S 1.084075 3 O -0.584931 4 C -0.389670 5 C 0.421942 6 C 0.163714 8 C -0.194389 10 C 0.265171 12 C -0.196347 14 C 0.357170 15 C -0.407804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4327 Y= 1.3993 Z= 2.4967 Tot= 2.8946 N-N= 3.410718984091D+02 E-N=-6.107237125897D+02 KE=-3.438876228239D+01 Exact polarizability: 132.287 -0.506 127.143 -18.876 -2.741 60.006 Approx polarizability: 99.506 -5.257 124.265 -19.006 1.583 50.924 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -334.4434 -1.5747 -0.7071 -0.0496 0.1889 0.7763 Low frequencies --- 1.3230 63.4874 84.1821 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2400990 16.0676452 44.7098252 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -334.4434 63.4873 84.1821 Red. masses -- 7.0701 7.4445 5.2901 Frc consts -- 0.4659 0.0177 0.0221 IR Inten -- 32.7588 1.6147 0.0352 Atom AN X Y Z X Y Z X Y Z 1 8 0.30 0.10 0.15 -0.08 0.04 0.14 -0.11 0.04 0.13 2 16 0.09 0.01 0.13 0.10 -0.02 -0.04 -0.08 0.02 0.00 3 8 0.03 0.05 0.02 0.42 0.14 -0.16 -0.17 0.14 -0.16 4 6 -0.03 -0.07 -0.04 -0.06 -0.01 0.02 -0.01 -0.06 -0.08 5 6 0.00 0.00 -0.06 -0.03 0.02 0.10 0.06 -0.05 -0.01 6 6 -0.05 -0.01 0.01 -0.16 -0.09 -0.15 -0.06 -0.07 -0.16 7 1 -0.05 0.00 0.02 -0.21 -0.12 -0.26 -0.18 -0.11 -0.32 8 6 0.00 0.00 0.02 -0.21 -0.11 -0.18 0.06 -0.01 -0.01 9 1 0.00 0.04 0.04 -0.30 -0.18 -0.32 0.03 -0.01 -0.04 10 6 0.01 0.02 0.01 -0.12 -0.06 0.00 0.22 0.04 0.20 11 1 0.00 0.01 0.02 -0.13 -0.07 0.01 0.34 0.10 0.38 12 6 -0.01 0.02 0.02 -0.03 0.01 0.15 0.20 0.02 0.17 13 1 0.00 0.02 0.02 0.04 0.05 0.29 0.30 0.05 0.31 14 6 -0.32 -0.17 -0.22 -0.01 0.02 0.07 0.01 -0.06 -0.03 15 6 -0.22 -0.01 -0.26 -0.03 0.04 0.10 0.05 -0.08 -0.05 16 1 -0.44 -0.26 -0.40 -0.04 0.00 0.04 -0.04 -0.06 -0.05 17 1 0.05 0.00 0.14 0.04 0.05 0.12 0.09 -0.04 0.05 18 1 0.03 -0.04 0.06 -0.07 0.06 0.03 -0.01 -0.10 -0.09 19 1 -0.15 -0.02 -0.25 -0.03 0.06 0.15 0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.2445 176.8660 224.0820 Red. masses -- 6.5541 8.9202 4.8697 Frc consts -- 0.0513 0.1644 0.1441 IR Inten -- 2.6450 1.3543 19.2928 Atom AN X Y Z X Y Z X Y Z 1 8 -0.28 -0.01 0.18 -0.10 0.16 -0.18 -0.05 0.06 -0.11 2 16 -0.08 -0.07 0.10 -0.10 0.18 -0.03 0.02 0.06 -0.01 3 8 0.21 0.10 -0.04 0.31 -0.05 0.38 -0.01 0.11 -0.06 4 6 0.03 0.01 -0.13 -0.08 -0.11 -0.06 -0.07 -0.07 -0.01 5 6 -0.03 0.02 -0.13 -0.03 -0.15 -0.10 0.07 -0.05 0.12 6 6 0.16 -0.01 0.05 -0.11 -0.05 -0.09 -0.02 -0.01 0.08 7 1 0.25 0.00 0.11 -0.24 -0.07 -0.18 0.00 0.03 0.16 8 6 0.19 -0.02 0.17 0.03 0.04 0.02 0.02 0.03 0.06 9 1 0.32 -0.01 0.36 0.04 0.10 0.05 0.08 0.10 0.16 10 6 0.02 -0.04 0.02 0.14 0.03 0.08 -0.02 -0.03 -0.09 11 1 -0.01 -0.08 0.03 0.27 0.11 0.19 -0.08 -0.03 -0.24 12 6 -0.10 -0.03 -0.15 0.06 -0.08 -0.07 0.04 -0.06 -0.03 13 1 -0.25 -0.06 -0.29 0.09 -0.10 -0.12 0.03 -0.08 -0.09 14 6 0.04 0.03 -0.19 -0.03 -0.11 0.09 -0.20 -0.15 -0.20 15 6 -0.02 0.08 -0.06 -0.01 -0.16 -0.08 0.20 -0.03 0.31 16 1 0.06 0.00 -0.23 -0.01 -0.03 0.22 -0.27 -0.22 -0.34 17 1 0.02 0.08 -0.20 -0.03 -0.19 0.09 -0.15 -0.06 -0.15 18 1 0.08 0.12 -0.01 0.01 -0.20 0.00 0.14 -0.01 0.19 19 1 -0.02 0.10 0.00 -0.04 -0.19 -0.19 0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.7561 295.1666 304.8304 Red. masses -- 3.9104 14.1805 9.0799 Frc consts -- 0.1358 0.7279 0.4971 IR Inten -- 0.1954 60.4519 70.7833 Atom AN X Y Z X Y Z X Y Z 1 8 0.08 -0.01 0.03 -0.27 0.22 0.48 -0.34 0.09 -0.25 2 16 0.12 -0.01 0.01 0.21 0.09 -0.32 0.31 0.01 0.18 3 8 -0.06 -0.01 -0.03 -0.15 -0.34 0.22 -0.12 0.06 -0.02 4 6 -0.10 -0.02 -0.11 -0.01 0.01 -0.04 -0.06 0.02 0.03 5 6 -0.09 -0.02 -0.09 0.04 0.04 0.02 -0.04 -0.02 -0.04 6 6 -0.14 -0.04 -0.16 0.05 -0.01 0.05 -0.01 -0.01 0.07 7 1 -0.27 -0.09 -0.36 0.15 0.01 0.15 0.04 0.00 0.11 8 6 0.04 0.04 0.13 0.02 -0.04 0.03 -0.07 -0.04 -0.02 9 1 0.14 0.07 0.27 0.07 -0.02 0.11 -0.12 -0.04 -0.09 10 6 0.03 0.03 0.12 -0.04 -0.06 -0.06 -0.01 -0.03 0.02 11 1 0.12 0.07 0.25 -0.12 -0.09 -0.15 0.03 -0.01 0.07 12 6 -0.15 -0.05 -0.16 0.02 0.00 0.04 0.01 -0.01 0.05 13 1 -0.28 -0.10 -0.37 0.02 0.03 0.10 0.06 0.02 0.14 14 6 0.02 0.04 0.09 -0.09 -0.02 -0.09 0.04 0.09 -0.04 15 6 0.04 0.04 0.13 0.03 0.01 -0.03 -0.08 -0.18 -0.16 16 1 0.04 0.09 0.18 -0.20 -0.09 -0.21 0.22 0.11 0.02 17 1 0.07 0.01 0.14 0.09 0.07 0.09 -0.18 0.11 -0.26 18 1 0.07 0.08 0.11 -0.10 0.00 -0.15 -0.05 -0.33 0.09 19 1 0.05 0.07 0.24 0.01 0.00 -0.07 -0.02 -0.27 -0.36 10 11 12 A A A Frequencies -- 348.8158 420.3216 434.7591 Red. masses -- 2.7531 2.6377 2.5782 Frc consts -- 0.1974 0.2746 0.2871 IR Inten -- 15.3803 2.7198 9.3352 Atom AN X Y Z X Y Z X Y Z 1 8 0.09 -0.02 0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 2 16 -0.03 0.01 -0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 3 8 0.03 0.00 0.02 0.01 0.01 0.00 0.00 0.00 0.00 4 6 -0.05 0.01 0.03 -0.01 0.13 -0.09 0.09 0.11 0.12 5 6 -0.06 0.01 0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 6 6 -0.05 -0.01 0.01 0.03 -0.01 -0.09 0.06 0.01 0.05 7 1 -0.06 -0.01 -0.01 0.10 -0.07 -0.17 0.07 -0.03 -0.02 8 6 -0.02 0.02 0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 9 1 -0.02 0.04 0.02 0.16 -0.09 0.26 -0.29 -0.19 -0.41 10 6 -0.02 0.02 0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 11 1 -0.02 0.02 0.02 -0.22 -0.19 -0.15 0.26 0.05 0.46 12 6 -0.03 0.03 -0.01 -0.03 0.06 0.06 -0.10 -0.02 -0.13 13 1 -0.03 0.01 -0.04 -0.12 0.10 0.12 -0.26 -0.04 -0.27 14 6 0.10 0.17 -0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 15 6 0.02 -0.24 0.05 0.11 -0.11 -0.05 0.08 -0.02 0.02 16 1 0.29 0.05 -0.35 -0.32 0.10 0.21 -0.21 -0.04 -0.08 17 1 0.04 0.44 -0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 18 1 -0.12 -0.43 0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 19 1 0.17 -0.34 -0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 13 14 15 A A A Frequencies -- 448.0982 490.1412 558.0360 Red. masses -- 2.8213 4.8945 6.7864 Frc consts -- 0.3338 0.6928 1.2451 IR Inten -- 6.1201 0.6732 1.6907 Atom AN X Y Z X Y Z X Y Z 1 8 -0.06 0.01 -0.03 -0.03 0.01 -0.01 0.00 0.00 0.01 2 16 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 3 8 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 4 6 0.11 0.01 0.19 0.15 -0.10 -0.08 0.15 -0.04 -0.07 5 6 0.12 0.03 0.21 -0.16 0.04 0.11 0.14 -0.07 -0.05 6 6 -0.09 -0.05 -0.12 0.17 0.04 -0.10 0.02 0.34 -0.11 7 1 -0.36 -0.14 -0.46 0.10 0.08 -0.02 0.01 0.31 -0.13 8 6 0.07 0.04 0.07 0.16 0.05 -0.14 -0.22 0.12 0.12 9 1 0.09 0.07 0.10 0.16 -0.12 -0.15 -0.17 -0.14 0.13 10 6 0.00 0.01 -0.03 -0.11 0.18 0.05 -0.24 0.08 0.14 11 1 -0.13 -0.04 -0.23 -0.16 0.07 0.18 -0.10 0.23 0.00 12 6 -0.02 -0.01 -0.06 -0.13 0.16 0.02 -0.11 -0.30 0.15 13 1 -0.19 -0.09 -0.37 -0.05 0.11 -0.03 -0.13 -0.30 0.09 14 6 0.03 -0.02 -0.02 0.07 -0.21 0.00 0.12 -0.10 -0.07 15 6 -0.06 0.03 -0.07 -0.13 -0.12 0.13 0.14 -0.03 -0.10 16 1 -0.07 -0.16 -0.26 -0.12 -0.15 0.09 0.07 -0.11 -0.10 17 1 0.08 0.11 0.02 0.14 -0.40 0.09 0.13 -0.12 -0.07 18 1 -0.04 0.01 -0.02 -0.27 -0.30 0.23 0.14 -0.03 -0.10 19 1 -0.17 0.00 -0.23 0.02 -0.21 -0.01 0.11 -0.03 -0.13 16 17 18 A A A Frequencies -- 703.0401 711.1438 747.8921 Red. masses -- 1.1952 2.2530 1.1282 Frc consts -- 0.3481 0.6713 0.3718 IR Inten -- 23.6557 0.2072 5.8737 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 2 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 3 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 4 6 0.04 0.02 0.05 -0.12 -0.05 -0.17 -0.03 -0.02 -0.04 5 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 0.03 0.01 0.05 6 6 0.01 0.00 -0.01 0.02 0.01 0.03 -0.01 -0.01 -0.01 7 1 -0.17 -0.08 -0.27 0.13 0.06 0.21 0.06 0.03 0.11 8 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 9 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 0.06 0.03 0.10 10 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 -0.01 11 1 -0.10 -0.04 -0.13 -0.04 -0.02 -0.08 0.06 0.03 0.09 12 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 13 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 0.05 0.02 0.07 14 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 15 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 0.01 0.05 0.03 16 1 0.36 0.21 0.41 0.18 0.17 0.29 0.15 0.09 0.18 17 1 -0.46 -0.23 -0.45 -0.09 -0.11 -0.08 -0.12 -0.07 -0.12 18 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 0.35 -0.04 0.49 19 1 0.06 0.02 0.11 0.10 0.02 0.10 -0.35 -0.08 -0.59 19 20 21 A A A Frequencies -- 812.6083 821.9357 853.9479 Red. masses -- 1.2639 5.8121 2.9221 Frc consts -- 0.4917 2.3134 1.2555 IR Inten -- 41.4458 3.1853 32.9408 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 2 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 3 8 0.00 0.02 0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 4 6 0.02 0.01 0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 5 6 0.03 0.01 0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 6 6 -0.04 -0.02 -0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 7 1 0.17 0.07 0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 8 6 -0.03 -0.01 -0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 9 1 0.33 0.13 0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 10 6 -0.03 -0.01 -0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 11 1 0.27 0.12 0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 12 6 -0.03 -0.01 -0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 13 1 0.13 0.05 0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 14 6 -0.01 -0.02 -0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 15 6 0.00 0.00 -0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 16 1 0.09 0.02 0.06 -0.02 0.05 -0.05 0.52 -0.13 0.02 17 1 -0.16 -0.05 -0.15 -0.13 0.29 0.03 0.12 0.15 0.03 18 1 -0.20 0.00 -0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 19 1 0.11 0.02 0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 22 23 24 A A A Frequencies -- 893.9997 898.2243 948.7095 Red. masses -- 2.9216 1.9538 1.5132 Frc consts -- 1.3758 0.9288 0.8025 IR Inten -- 60.5333 42.6106 4.0257 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.21 -0.02 -0.01 -0.12 0.02 0.00 -0.01 0.00 2 16 -0.04 -0.04 0.03 0.02 0.03 -0.02 0.00 0.00 0.00 3 8 0.02 -0.13 -0.09 -0.01 0.07 0.05 0.00 0.00 0.00 4 6 0.04 0.06 0.05 0.03 0.00 0.05 -0.02 -0.01 0.00 5 6 -0.03 -0.04 -0.01 -0.04 -0.01 -0.09 -0.02 0.02 0.00 6 6 0.02 0.05 -0.11 -0.06 -0.03 -0.05 0.03 0.04 -0.08 7 1 0.31 0.11 0.19 0.23 0.10 0.41 0.16 0.09 0.12 8 6 -0.02 -0.02 -0.07 -0.05 -0.02 -0.05 0.05 0.02 0.00 9 1 0.26 0.00 0.33 0.15 0.08 0.25 -0.04 -0.12 -0.15 10 6 0.04 -0.01 0.02 0.03 0.02 0.07 0.04 -0.02 0.02 11 1 -0.02 -0.02 -0.17 -0.26 -0.12 -0.30 -0.03 -0.02 -0.17 12 6 0.07 -0.05 0.08 0.04 0.08 0.08 0.01 -0.08 -0.02 13 1 -0.19 -0.19 -0.42 -0.35 -0.06 -0.46 0.10 -0.04 0.11 14 6 -0.05 0.07 0.00 0.01 -0.05 0.01 -0.07 -0.04 0.09 15 6 -0.07 -0.05 0.05 0.04 0.00 -0.01 -0.04 0.09 0.02 16 1 0.08 0.16 0.16 -0.01 -0.13 -0.15 0.32 -0.21 -0.22 17 1 -0.01 0.10 0.04 -0.10 0.00 -0.10 -0.22 0.48 -0.12 18 1 0.20 0.02 0.25 0.10 0.07 -0.03 -0.34 -0.27 0.13 19 1 -0.03 0.02 0.30 -0.09 0.01 -0.10 0.28 -0.07 -0.16 25 26 27 A A A Frequencies -- 958.9946 962.0360 985.2734 Red. masses -- 1.5531 1.5213 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9207 2.9285 2.9973 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.02 0.00 0.00 0.04 0.02 0.03 -0.01 -0.01 -0.02 5 6 -0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 0.02 6 6 0.00 -0.03 0.08 -0.10 -0.07 -0.06 0.05 0.02 0.06 7 1 -0.23 -0.09 -0.17 0.25 0.10 0.49 -0.16 -0.07 -0.25 8 6 -0.02 0.01 -0.06 0.03 0.02 0.05 -0.07 -0.03 -0.11 9 1 0.14 0.19 0.22 -0.19 0.03 -0.25 0.27 0.09 0.41 10 6 0.00 0.01 -0.02 0.04 0.04 0.05 0.08 0.03 0.13 11 1 0.13 0.11 -0.03 -0.17 -0.03 -0.33 -0.36 -0.16 -0.51 12 6 0.05 -0.09 0.06 -0.03 -0.05 -0.06 -0.06 -0.01 -0.09 13 1 -0.06 -0.16 -0.21 0.22 0.03 0.27 0.21 0.10 0.34 14 6 0.03 0.03 -0.05 0.04 0.03 -0.07 -0.01 0.00 0.01 15 6 -0.03 0.12 0.02 0.00 0.02 0.01 0.01 -0.01 0.00 16 1 -0.19 0.11 0.11 -0.22 0.16 0.17 0.03 -0.01 -0.01 17 1 0.14 -0.24 0.09 0.10 -0.36 0.03 0.00 0.05 0.01 18 1 -0.37 -0.34 0.22 -0.13 -0.08 0.00 -0.01 0.04 -0.08 19 1 0.39 -0.10 -0.21 0.10 -0.02 -0.04 -0.07 0.01 -0.02 28 29 30 A A A Frequencies -- 1037.4740 1054.8237 1106.1911 Red. masses -- 1.3556 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2947 IR Inten -- 112.1752 6.1832 5.2048 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 2 16 0.00 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 3 8 0.01 -0.04 -0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 -0.02 -0.02 0.02 5 6 -0.03 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.04 0.00 6 6 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.06 -0.01 7 1 -0.02 -0.01 0.00 -0.04 -0.02 -0.02 -0.46 0.25 0.25 8 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.10 0.11 -0.09 9 1 -0.01 0.01 -0.01 -0.01 0.04 0.01 0.03 0.32 -0.11 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.16 0.02 11 1 0.00 -0.01 0.04 0.00 0.00 0.00 -0.07 -0.27 0.12 12 6 0.01 0.02 0.01 0.00 0.00 0.00 -0.03 -0.05 0.03 13 1 -0.07 0.00 -0.07 0.00 0.00 -0.01 -0.50 0.15 0.30 14 6 0.00 -0.02 0.00 0.09 0.03 0.08 0.01 0.01 -0.01 15 6 0.09 0.01 0.08 -0.01 0.01 -0.02 0.00 -0.02 0.00 16 1 -0.01 -0.03 -0.03 -0.43 -0.23 -0.41 -0.05 0.02 0.02 17 1 -0.02 -0.01 -0.03 -0.50 -0.29 -0.47 0.02 -0.05 0.00 18 1 -0.46 0.05 -0.56 0.05 -0.01 0.08 0.05 0.03 0.00 19 1 -0.39 -0.06 -0.52 0.08 0.00 0.05 -0.05 0.02 0.04 31 32 33 A A A Frequencies -- 1167.2137 1185.6872 1194.5053 Red. masses -- 1.3589 13.4797 1.0618 Frc consts -- 1.0908 11.1653 0.8926 IR Inten -- 6.2775 185.4755 2.8502 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 2 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 3 8 0.00 0.02 0.01 0.10 -0.44 -0.35 0.00 0.01 0.01 4 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 5 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 6 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 7 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 8 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 9 1 -0.13 0.54 -0.06 -0.07 0.31 -0.04 -0.14 0.62 -0.08 10 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 1 0.31 0.38 -0.31 0.06 0.08 -0.05 -0.34 -0.41 0.34 12 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 13 1 -0.28 0.06 0.16 -0.05 0.03 0.07 0.24 -0.12 -0.12 14 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 15 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 16 1 0.16 -0.09 -0.07 0.17 0.01 0.11 0.03 -0.01 -0.01 17 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 18 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 19 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7771 1307.3310 1322.7349 Red. masses -- 1.3230 1.1621 1.1882 Frc consts -- 1.2628 1.1702 1.2249 IR Inten -- 1.4706 20.4145 25.6660 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.06 0.05 -0.06 0.03 0.04 -0.03 0.04 -0.03 -0.02 5 6 -0.04 0.10 0.00 0.04 0.02 -0.03 0.03 -0.06 -0.01 6 6 0.00 -0.03 0.01 -0.04 -0.02 0.03 0.03 -0.01 -0.02 7 1 -0.54 0.19 0.31 -0.08 0.00 0.05 -0.20 0.07 0.11 8 6 -0.01 -0.02 0.01 -0.01 0.01 0.01 -0.01 -0.05 0.02 9 1 -0.03 0.08 0.00 0.03 -0.19 0.03 -0.07 0.20 -0.01 10 6 -0.01 -0.03 0.01 0.01 0.04 -0.01 -0.01 0.02 0.00 11 1 0.05 0.04 -0.04 -0.14 -0.15 0.13 0.05 0.10 -0.06 12 6 -0.01 -0.03 0.01 0.03 -0.03 -0.01 -0.01 0.04 0.00 13 1 0.57 -0.27 -0.30 -0.07 0.03 0.04 -0.08 0.06 0.04 14 6 -0.01 -0.03 0.02 0.00 0.00 0.01 0.02 -0.02 0.00 15 6 -0.01 -0.03 0.01 0.02 0.00 -0.01 0.02 0.01 -0.01 16 1 0.10 -0.05 -0.03 0.18 -0.08 -0.12 -0.47 0.22 0.32 17 1 -0.01 0.08 -0.01 0.03 -0.14 0.03 -0.12 0.58 -0.16 18 1 0.09 0.11 -0.05 -0.30 -0.44 0.26 -0.13 -0.20 0.10 19 1 -0.07 0.00 0.02 -0.52 0.24 0.34 -0.14 0.08 0.10 37 38 39 A A A Frequencies -- 1359.2718 1382.5656 1446.7164 Red. masses -- 1.8929 1.9373 6.5327 Frc consts -- 2.0606 2.1818 8.0558 IR Inten -- 5.7129 11.0116 22.7538 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.08 0.04 -0.07 -0.06 -0.06 0.05 -0.23 -0.24 0.22 5 6 -0.04 0.09 0.01 -0.04 0.09 -0.01 -0.11 0.36 -0.02 6 6 -0.09 -0.04 0.07 -0.05 0.03 0.03 0.20 0.03 -0.15 7 1 0.13 -0.11 -0.05 0.46 -0.17 -0.25 -0.01 0.05 0.00 8 6 -0.03 0.07 0.00 0.04 0.13 -0.06 -0.06 -0.16 0.08 9 1 0.08 -0.42 0.06 0.09 -0.17 -0.01 -0.15 0.39 -0.01 10 6 0.04 0.06 -0.04 -0.01 -0.13 0.04 0.00 0.18 -0.05 11 1 -0.25 -0.31 0.25 0.13 0.06 -0.10 -0.26 -0.20 0.23 12 6 0.08 -0.10 -0.02 -0.05 0.02 0.03 0.17 -0.18 -0.06 13 1 -0.20 0.04 0.12 0.43 -0.20 -0.22 -0.05 -0.02 0.04 14 6 0.04 -0.07 0.00 0.06 -0.06 -0.02 0.05 0.00 -0.03 15 6 -0.06 -0.03 0.04 0.07 0.00 -0.05 0.05 -0.03 -0.03 16 1 -0.24 0.08 0.20 -0.26 0.08 0.18 -0.22 0.05 0.11 17 1 -0.06 0.42 -0.13 0.00 0.18 -0.07 0.02 -0.11 0.01 18 1 0.15 0.24 -0.11 -0.04 -0.16 0.09 0.06 0.04 -0.02 19 1 0.14 -0.11 -0.10 -0.24 0.15 0.15 -0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.0845 1650.0671 1661.7585 Red. masses -- 8.4102 9.6650 9.8380 Frc consts -- 12.2932 15.5044 16.0064 IR Inten -- 116.2661 76.2488 9.7925 Atom AN X Y Z X Y Z X Y Z 1 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 2 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.18 0.04 5 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 -0.08 -0.02 0.04 6 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 7 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 8 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 9 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 10 6 -0.09 -0.02 0.06 -0.14 -0.04 0.10 0.31 0.18 -0.25 11 1 -0.08 -0.02 0.05 -0.01 0.11 -0.02 0.18 -0.03 -0.11 12 6 0.16 0.00 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 13 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 14 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 15 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 0.08 0.01 -0.05 16 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 17 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 18 1 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 19 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 43 44 45 A A A Frequencies -- 1735.5294 2708.0551 2717.0620 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0520 4.7360 4.7624 IR Inten -- 37.2297 39.7683 50.7875 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 -0.13 0.10 -0.01 -0.05 0.02 0.00 0.01 0.00 8 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.08 -0.22 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 10 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.26 0.08 0.00 0.00 0.00 0.01 -0.02 0.00 12 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.04 -0.18 0.03 0.00 -0.01 0.00 0.01 0.06 -0.02 14 6 0.01 -0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 15 6 -0.02 -0.01 0.02 0.00 0.00 0.00 -0.02 0.08 0.02 16 1 -0.01 -0.02 0.01 0.01 0.53 -0.29 0.00 0.00 0.00 17 1 0.01 -0.01 0.02 0.56 -0.06 -0.56 0.01 0.00 -0.01 18 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.44 -0.52 -0.42 19 1 0.00 -0.02 0.00 0.00 0.01 0.00 -0.16 -0.53 0.20 46 47 48 A A A Frequencies -- 2744.2759 2747.3636 2756.1484 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.7877 53.2710 80.7849 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 7 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 8 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 9 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 10 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 11 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 12 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 13 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 17 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 18 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 19 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.8217 2765.5274 2775.8958 Red. masses -- 1.0582 1.0732 1.0533 Frc consts -- 4.7555 4.8362 4.7822 IR Inten -- 212.2100 203.1008 125.2128 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 7 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 -0.01 -0.08 0.03 8 6 0.02 0.00 -0.01 -0.05 0.00 0.03 0.01 0.00 -0.01 9 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 -0.10 -0.01 0.07 10 6 0.01 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 11 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 -0.08 0.09 0.03 12 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 13 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 0.03 0.15 -0.06 14 6 0.03 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 15 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.04 16 1 0.04 0.61 -0.36 0.02 0.25 -0.15 -0.01 -0.15 0.09 17 1 -0.38 0.01 0.40 -0.15 0.00 0.15 0.09 0.00 -0.10 18 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 0.29 -0.39 -0.27 19 1 0.02 0.08 -0.03 0.05 0.21 -0.07 0.17 0.70 -0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 -- 1088.778542225.695072619.43246 X 0.99948 -0.01444 -0.02898 Y 0.01347 0.99935 -0.03329 Z 0.02944 0.03288 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03892 0.03307 Rotational constants (GHZ): 1.65758 0.81087 0.68898 1 imaginary frequencies ignored. Zero-point vibrational energy 346561.0 (Joules/Mol) 82.83006 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.34 121.12 165.81 254.47 322.40 (Kelvin) 349.27 424.68 438.58 501.87 604.75 625.52 644.71 705.20 802.89 1011.52 1023.18 1076.05 1169.16 1182.58 1228.64 1286.26 1292.34 1364.98 1379.78 1384.15 1417.59 1492.69 1517.65 1591.56 1679.36 1705.94 1718.62 1831.24 1880.96 1903.12 1955.69 1989.20 2081.50 2266.19 2374.08 2390.90 2497.04 3896.28 3909.24 3948.40 3952.84 3965.48 3973.64 3978.97 3993.89 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095971 Sum of electronic and zero-point Energies= 0.126590 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090562 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.186 99.267 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.772 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.791 Vibration 3 0.608 1.937 3.179 Vibration 4 0.628 1.871 2.361 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.390 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.718911D-44 -44.143325 -101.643762 Total V=0 0.372787D+17 16.571461 38.157200 Vib (Bot) 0.931125D-58 -58.030992 -133.621297 Vib (Bot) 1 0.325131D+01 0.512058 1.179057 Vib (Bot) 2 0.244478D+01 0.388240 0.893956 Vib (Bot) 3 0.177517D+01 0.249239 0.573895 Vib (Bot) 4 0.113683D+01 0.055695 0.128242 Vib (Bot) 5 0.881207D+00 -0.054922 -0.126463 Vib (Bot) 6 0.806709D+00 -0.093283 -0.214793 Vib (Bot) 7 0.646045D+00 -0.189737 -0.436886 Vib (Bot) 8 0.622171D+00 -0.206090 -0.474540 Vib (Bot) 9 0.529337D+00 -0.276267 -0.636129 Vib (Bot) 10 0.417647D+00 -0.379190 -0.873118 Vib (Bot) 11 0.399279D+00 -0.398724 -0.918096 Vib (Bot) 12 0.383290D+00 -0.416472 -0.958962 Vib (Bot) 13 0.338240D+00 -0.470775 -1.083998 Vib (Bot) 14 0.279049D+00 -0.554319 -1.276367 Vib (V=0) 0.482830D+03 2.683795 6.179665 Vib (V=0) 1 0.378953D+01 0.578585 1.332241 Vib (V=0) 2 0.299539D+01 0.476453 1.097074 Vib (V=0) 3 0.234424D+01 0.370002 0.851961 Vib (V=0) 4 0.174192D+01 0.241029 0.554991 Vib (V=0) 5 0.151318D+01 0.179889 0.414211 Vib (V=0) 6 0.144909D+01 0.161096 0.370938 Vib (V=0) 7 0.131693D+01 0.119563 0.275303 Vib (V=0) 8 0.129818D+01 0.113336 0.260966 Vib (V=0) 9 0.122815D+01 0.089250 0.205507 Vib (V=0) 10 0.115148D+01 0.061257 0.141050 Vib (V=0) 11 0.113986D+01 0.056852 0.130907 Vib (V=0) 12 0.113001D+01 0.053082 0.122226 Vib (V=0) 13 0.110366D+01 0.042836 0.098633 Vib (V=0) 14 0.107260D+01 0.030437 0.070084 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901888D+06 5.955153 13.712246 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000015524 0.000056944 -0.000016274 2 16 -0.000000770 -0.000056908 -0.000010692 3 8 -0.000000334 -0.000000390 0.000000137 4 6 -0.000054767 -0.000043826 -0.000015198 5 6 -0.000026579 0.000008324 0.000033575 6 6 0.000014135 0.000005012 -0.000013382 7 1 -0.000000439 0.000000106 -0.000001128 8 6 -0.000005072 -0.000014764 -0.000001351 9 1 0.000000983 -0.000000506 0.000000829 10 6 -0.000005379 0.000009234 0.000009474 11 1 -0.000000320 0.000000370 -0.000000554 12 6 0.000011270 0.000002369 -0.000005921 13 1 -0.000002264 0.000001074 -0.000004045 14 6 0.000078611 0.000016966 0.000019415 15 6 0.000034379 0.000011640 0.000003385 16 1 -0.000014982 0.000006233 0.000010623 17 1 -0.000006625 -0.000000046 -0.000010910 18 1 -0.000006785 -0.000001712 -0.000004772 19 1 0.000000463 -0.000000119 0.000006788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078611 RMS 0.000020534 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 0.000056918 RMS 0.000013556 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 --- -0.03931 0.00559 0.00704 0.00854 0.01075 Eigenvalues --- 0.01452 0.01750 0.01965 0.02274 0.02312 Eigenvalues --- 0.02665 0.02764 0.02890 0.03060 0.03300 Eigenvalues --- 0.03447 0.06442 0.07432 0.08136 0.08681 Eigenvalues --- 0.09755 0.10322 0.10870 0.10939 0.11147 Eigenvalues --- 0.11329 0.13959 0.14789 0.14970 0.16477 Eigenvalues --- 0.19694 0.24030 0.26150 0.26251 0.26429 Eigenvalues --- 0.26930 0.27281 0.27437 0.28033 0.28422 Eigenvalues --- 0.31178 0.40349 0.41844 0.44149 0.46899 Eigenvalues --- 0.49350 0.60799 0.64171 0.67701 0.70872 Eigenvalues --- 0.90000 Eigenvectors required to have negative eigenvalues: R2 D23 D15 D18 D25 1 -0.70874 -0.30529 0.29619 0.25694 -0.23905 R3 R1 A3 R9 D26 1 -0.17513 0.14872 -0.13245 0.12615 0.11692 Angle between quadratic step and forces= 91.62 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030956 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74360 0.00006 0.00000 -0.00005 -0.00005 2.74355 R2 3.97268 -0.00002 0.00000 0.00144 0.00144 3.97413 R3 4.08153 -0.00001 0.00000 0.00000 0.00000 4.08153 R4 2.69454 0.00000 0.00000 -0.00003 -0.00003 2.69451 R5 2.75958 -0.00003 0.00000 0.00005 0.00005 2.75963 R6 2.75832 -0.00001 0.00000 0.00003 0.00003 2.75835 R7 2.58600 0.00004 0.00000 -0.00002 -0.00002 2.58598 R8 2.76009 -0.00001 0.00000 0.00002 0.00002 2.76011 R9 2.59707 0.00002 0.00000 -0.00006 -0.00006 2.59701 R10 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R11 2.55790 0.00001 0.00000 -0.00001 -0.00001 2.55789 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.73751 -0.00001 0.00000 0.00002 0.00002 2.73753 R14 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R15 2.55875 0.00001 0.00000 -0.00001 -0.00001 2.55873 R16 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R17 2.04707 0.00001 0.00000 0.00003 0.00003 2.04710 R18 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R19 2.04796 0.00000 0.00000 -0.00002 -0.00002 2.04794 R20 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04602 A1 2.11823 -0.00002 0.00000 -0.00006 -0.00006 2.11817 A2 1.98668 -0.00002 0.00000 0.00030 0.00030 1.98698 A3 2.27708 0.00000 0.00000 0.00007 0.00007 2.27715 A4 2.06091 0.00000 0.00000 -0.00004 -0.00004 2.06087 A5 2.11235 -0.00003 0.00000 0.00009 0.00009 2.11244 A6 2.10323 0.00002 0.00000 -0.00006 -0.00006 2.10318 A7 2.05203 0.00001 0.00000 0.00002 0.00002 2.05205 A8 2.12206 -0.00003 0.00000 0.00002 0.00002 2.12208 A9 2.10226 0.00002 0.00000 -0.00001 -0.00001 2.10224 A10 2.04142 0.00000 0.00000 -0.00002 -0.00002 2.04141 A11 2.12374 0.00000 0.00000 0.00003 0.00003 2.12377 A12 2.11797 0.00000 0.00000 -0.00001 -0.00001 2.11796 A13 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A14 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A15 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A16 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A17 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A18 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A19 2.12232 -0.00001 0.00000 0.00000 0.00000 2.12233 A20 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A21 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A22 1.70416 -0.00003 0.00000 0.00012 0.00012 1.70428 A23 1.74779 0.00003 0.00000 0.00039 0.00039 1.74819 A24 2.13307 -0.00001 0.00000 -0.00015 -0.00015 2.13293 A25 2.16412 0.00000 0.00000 0.00003 0.00003 2.16416 A26 1.97846 0.00001 0.00000 0.00013 0.00013 1.97860 A27 2.14317 0.00000 0.00000 0.00001 0.00001 2.14319 A28 2.11784 0.00000 0.00000 0.00002 0.00002 2.11786 A29 1.96293 0.00000 0.00000 0.00008 0.00008 1.96300 D1 -1.78201 0.00000 0.00000 0.00046 0.00046 -1.78155 D2 -2.34493 0.00000 0.00000 0.00042 0.00042 -2.34452 D3 0.69799 0.00000 0.00000 -0.00071 -0.00071 0.69728 D4 2.87581 -0.00001 0.00000 -0.00071 -0.00071 2.87509 D5 0.02054 0.00000 0.00000 -0.00013 -0.00013 0.02041 D6 -2.99616 0.00001 0.00000 -0.00033 -0.00033 -2.99649 D7 3.03867 0.00000 0.00000 -0.00023 -0.00023 3.03844 D8 0.02197 0.00000 0.00000 -0.00043 -0.00043 0.02154 D9 3.11799 0.00000 0.00000 0.00019 0.00019 3.11818 D10 -0.03434 -0.00001 0.00000 0.00021 0.00021 -0.03413 D11 0.09919 0.00001 0.00000 0.00028 0.00028 0.09946 D12 -3.05315 0.00001 0.00000 0.00030 0.00030 -3.05284 D13 -1.03616 0.00003 0.00000 0.00054 0.00054 -1.03562 D14 -2.90590 0.00001 0.00000 0.00002 0.00002 -2.90588 D15 0.37605 0.00002 0.00000 -0.00015 -0.00015 0.37590 D16 1.97899 0.00002 0.00000 0.00044 0.00044 1.97943 D17 0.10925 0.00001 0.00000 -0.00008 -0.00008 0.10917 D18 -2.89199 0.00001 0.00000 -0.00025 -0.00025 -2.89224 D19 0.00309 0.00000 0.00000 -0.00003 -0.00003 0.00306 D20 -3.13988 0.00000 0.00000 -0.00012 -0.00012 -3.14000 D21 3.02128 -0.00001 0.00000 0.00017 0.00017 3.02145 D22 -0.12169 -0.00001 0.00000 0.00009 0.00009 -0.12161 D23 -0.47160 -0.00001 0.00000 0.00040 0.00040 -0.47120 D24 3.06048 -0.00001 0.00000 0.00004 0.00004 3.06052 D25 2.79843 0.00000 0.00000 0.00019 0.00019 2.79862 D26 0.04733 0.00000 0.00000 -0.00017 -0.00017 0.04716 D27 -3.12581 0.00000 0.00000 -0.00010 -0.00010 -3.12592 D28 0.02349 0.00000 0.00000 -0.00014 -0.00014 0.02336 D29 0.00457 0.00000 0.00000 -0.00008 -0.00008 0.00449 D30 -3.12931 0.00000 0.00000 -0.00011 -0.00011 -3.12942 D31 3.13789 0.00000 0.00000 0.00006 0.00006 3.13795 D32 0.00157 0.00000 0.00000 -0.00003 -0.00003 0.00155 D33 0.00371 0.00000 0.00000 0.00002 0.00002 0.00373 D34 -3.13261 0.00000 0.00000 -0.00006 -0.00006 -3.13267 D35 -0.01483 0.00000 0.00000 0.00011 0.00011 -0.01472 D36 3.12820 0.00000 0.00000 0.00020 0.00020 3.12840 D37 3.13224 0.00000 0.00000 0.00003 0.00003 3.13227 D38 -0.00791 0.00000 0.00000 0.00012 0.00012 -0.00780 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001476 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy= 4.155734D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4518 -DE/DX = 0.0001 ! ! R2 R(1,14) 2.1023 -DE/DX = 0.0 ! ! R3 R(1,17) 2.1599 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4259 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4603 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4596 -DE/DX = 0.0 ! ! R7 R(4,14) 1.3685 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4606 -DE/DX = 0.0 ! ! R9 R(5,15) 1.3743 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0904 -DE/DX = 0.0 ! ! R11 R(6,8) 1.3536 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0878 -DE/DX = 0.0 ! ! R13 R(8,10) 1.4486 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0901 -DE/DX = 0.0 ! ! R15 R(10,12) 1.354 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0896 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0845 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0837 -DE/DX = 0.0 ! ! R20 R(15,19) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,14) 121.3659 -DE/DX = 0.0 ! ! A2 A(2,1,17) 113.8283 -DE/DX = 0.0 ! ! A3 A(1,2,3) 130.4672 -DE/DX = 0.0 ! ! A4 A(5,4,6) 118.0814 -DE/DX = 0.0 ! ! A5 A(5,4,14) 121.0288 -DE/DX = 0.0 ! ! A6 A(6,4,14) 120.5064 -DE/DX = 0.0 ! ! A7 A(4,5,12) 117.5728 -DE/DX = 0.0 ! ! A8 A(4,5,15) 121.5851 -DE/DX = 0.0 ! ! A9 A(12,5,15) 120.4503 -DE/DX = 0.0 ! ! A10 A(4,6,7) 116.965 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.6815 -DE/DX = 0.0 ! ! A12 A(7,6,8) 121.3505 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.8864 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.2217 -DE/DX = 0.0 ! ! A15 A(9,8,10) 117.8906 -DE/DX = 0.0 ! ! A16 A(8,10,11) 117.6623 -DE/DX = 0.0 ! ! A17 A(8,10,12) 120.8154 -DE/DX = 0.0 ! ! A18 A(11,10,12) 121.5215 -DE/DX = 0.0 ! ! A19 A(5,12,10) 121.6001 -DE/DX = 0.0 ! ! A20 A(5,12,13) 117.0395 -DE/DX = 0.0 ! ! A21 A(10,12,13) 121.3604 -DE/DX = 0.0 ! ! A22 A(1,14,4) 97.6409 -DE/DX = 0.0 ! ! A23 A(1,14,16) 100.1411 -DE/DX = 0.0 ! ! A24 A(4,14,16) 122.2161 -DE/DX = 0.0 ! ! A25 A(4,14,17) 123.9951 -DE/DX = 0.0 ! ! A26 A(16,14,17) 113.3576 -DE/DX = 0.0 ! ! A27 A(5,15,18) 122.7948 -DE/DX = 0.0 ! ! A28 A(5,15,19) 121.3434 -DE/DX = 0.0 ! ! A29 A(18,15,19) 112.4673 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -102.1017 -DE/DX = 0.0 ! ! D2 D(17,1,2,3) -134.3547 -DE/DX = 0.0 ! ! D3 D(2,1,14,4) 39.9918 -DE/DX = 0.0 ! ! D4 D(2,1,14,16) 164.7715 -DE/DX = 0.0 ! ! D5 D(6,4,5,12) 1.1769 -DE/DX = 0.0 ! ! D6 D(6,4,5,15) -171.6673 -DE/DX = 0.0 ! ! D7 D(14,4,5,12) 174.1031 -DE/DX = 0.0 ! ! D8 D(14,4,5,15) 1.2589 -DE/DX = 0.0 ! ! D9 D(5,4,6,7) 178.6477 -DE/DX = 0.0 ! ! D10 D(5,4,6,8) -1.9677 -DE/DX = 0.0 ! ! D11 D(14,4,6,7) 5.683 -DE/DX = 0.0 ! ! D12 D(14,4,6,8) -174.9324 -DE/DX = 0.0 ! ! D13 D(5,4,14,1) -59.3676 -DE/DX = 0.0 ! ! D14 D(5,4,14,16) -166.4959 -DE/DX = 0.0 ! ! D15 D(5,4,14,17) 21.546 -DE/DX = 0.0 ! ! D16 D(6,4,14,1) 113.3877 -DE/DX = 0.0 ! ! D17 D(6,4,14,16) 6.2594 -DE/DX = 0.0 ! ! D18 D(6,4,14,17) -165.6987 -DE/DX = 0.0 ! ! D19 D(4,5,12,10) 0.177 -DE/DX = 0.0 ! ! D20 D(4,5,12,13) -179.9019 -DE/DX = 0.0 ! ! D21 D(15,5,12,10) 173.1064 -DE/DX = 0.0 ! ! D22 D(15,5,12,13) -6.9725 -DE/DX = 0.0 ! ! D23 D(4,5,15,18) -27.0206 -DE/DX = 0.0 ! ! D24 D(4,5,15,19) 175.3527 -DE/DX = 0.0 ! ! D25 D(12,5,15,18) 160.3384 -DE/DX = 0.0 ! ! D26 D(12,5,15,19) 2.7118 -DE/DX = 0.0 ! ! D27 D(4,6,8,9) -179.096 -DE/DX = 0.0 ! ! D28 D(4,6,8,10) 1.3461 -DE/DX = 0.0 ! ! D29 D(7,6,8,9) 0.2618 -DE/DX = 0.0 ! ! D30 D(7,6,8,10) -179.2961 -DE/DX = 0.0 ! ! D31 D(6,8,10,11) 179.7879 -DE/DX = 0.0 ! ! D32 D(6,8,10,12) 0.0902 -DE/DX = 0.0 ! ! D33 D(9,8,10,11) 0.2125 -DE/DX = 0.0 ! ! D34 D(9,8,10,12) -179.4852 -DE/DX = 0.0 ! ! D35 D(8,10,12,5) -0.8497 -DE/DX = 0.0 ! ! D36 D(8,10,12,13) 179.2326 -DE/DX = 0.0 ! ! D37 D(11,10,12,5) 179.4644 -DE/DX = 0.0 ! ! D38 D(11,10,12,13) -0.4533 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C8H8O2S1|JS6815|16-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|O,1.8046199368,1.0755942068,0.3931594729|S,2.0 600444194,-0.3477932506,0.2643586061|O,1.7900350397,-1.4214823653,1.16 29389098|C,-0.7366849945,0.9969361048,-0.3767428069|C,-0.5090193643,-0 .3564839543,-0.8756667603|C,-1.8939313987,1.2268336237,0.4826041749|H, -2.0338483882,2.2389967377,0.8632058405|C,-2.7631365442,0.2342792944,0 .7851114497|H,-3.6345511007,0.4052499949,1.4134039328|C,-2.5452988277, -1.1052790157,0.2784960051|H,-3.269375823,-1.8733260435,0.5508257947|C ,-1.4739544934,-1.3866509276,-0.500253635|H,-1.2948077116,-2.393637743 6,-0.8759020012|C,0.1827783223,1.989075412,-0.5839016058|C,0.642354739 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 10:20:13 2017.