Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10176. 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 09-Dec-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\unf rozen_tsberny_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.99845 0.29354 -0.60848 C -2.11206 1.20707 -0.14729 C -0.87836 0.80882 0.52195 C -0.59512 -0.61823 0.65291 C -1.58455 -1.55364 0.1193 C -2.72585 -1.12215 -0.46688 H 0.87032 1.56166 1.56417 H -3.92686 0.58729 -1.09282 H -2.29543 2.27714 -0.25085 C 0.0569 1.74687 0.87192 C 0.60683 -1.07291 1.12409 H -1.37049 -2.61569 0.2315 H -3.47044 -1.82077 -0.84865 H 0.85765 -2.12508 1.1369 O 1.46484 1.19487 -0.52243 S 1.98727 -0.15637 -0.61209 O 3.25077 -0.66839 -0.19486 H -0.04158 2.78992 0.59421 H 1.23972 -0.50063 1.79218 Add virtual bond connecting atoms O15 and H7 Dist= 4.16D+00. Add virtual bond connecting atoms O15 and C10 Dist= 3.89D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3538 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0876 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4589 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4608 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3701 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4624 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3687 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0892 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0841 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.2004 calculate D2E/DX2 analytically ! ! R15 R(10,15) 2.057 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.0839 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0817 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.0837 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4515 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1931 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8943 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.9126 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7162 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3077 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9728 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1482 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.499 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.9041 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.4497 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.7126 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4806 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6378 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.945 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4075 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8304 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6165 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.553 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.942 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 96.3356 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 122.1009 calculate D2E/DX2 analytically ! ! A22 A(7,10,18) 113.3415 calculate D2E/DX2 analytically ! ! A23 A(15,10,18) 98.4387 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 122.0607 calculate D2E/DX2 analytically ! ! A25 A(4,11,19) 123.343 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 111.7727 calculate D2E/DX2 analytically ! ! A27 A(7,15,16) 108.1195 calculate D2E/DX2 analytically ! ! A28 A(10,15,16) 122.5509 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 129.4364 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1296 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.5454 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.951 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.374 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.3246 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7038 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.5979 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3737 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.7466 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.1299 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.9005 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.5171 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.9461 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.2222 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -173.2972 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.1289 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 165.0738 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -109.4454 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -5.3254 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -22.7546 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 62.7263 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 166.8463 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.4362 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.3204 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.6929 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 7.4229 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -174.1628 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 26.4438 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -1.1986 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -160.592 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1067 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9228 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.9412 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.0883 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,16) -56.1346 calculate D2E/DX2 analytically ! ! D36 D(18,10,15,16) -179.9833 calculate D2E/DX2 analytically ! ! D37 D(7,15,16,17) -76.1462 calculate D2E/DX2 analytically ! ! D38 D(10,15,16,17) -104.4823 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998451 0.293539 -0.608477 2 6 0 -2.112062 1.207065 -0.147289 3 6 0 -0.878362 0.808821 0.521952 4 6 0 -0.595122 -0.618226 0.652908 5 6 0 -1.584550 -1.553643 0.119295 6 6 0 -2.725850 -1.122154 -0.466878 7 1 0 0.870323 1.561660 1.564166 8 1 0 -3.926855 0.587289 -1.092817 9 1 0 -2.295428 2.277140 -0.250854 10 6 0 0.056897 1.746874 0.871924 11 6 0 0.606825 -1.072912 1.124088 12 1 0 -1.370493 -2.615689 0.231496 13 1 0 -3.470441 -1.820774 -0.848650 14 1 0 0.857653 -2.125083 1.136904 15 8 0 1.464841 1.194873 -0.522430 16 16 0 1.987267 -0.156367 -0.612093 17 8 0 3.250769 -0.668391 -0.194856 18 1 0 -0.041580 2.789924 0.594212 19 1 0 1.239722 -0.500633 1.792175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353850 0.000000 3 C 2.457267 1.458937 0.000000 4 C 2.863284 2.504618 1.460766 0.000000 5 C 2.437386 2.823268 2.498414 1.462435 0.000000 6 C 1.448637 2.429842 2.849502 2.459241 1.353642 7 H 4.614750 3.456796 2.170455 2.780256 4.221275 8 H 1.087570 2.138134 3.456858 3.949844 3.396940 9 H 2.134668 1.090600 2.182033 3.477207 3.913727 10 C 3.693091 2.456537 1.370085 2.463086 3.762208 11 C 4.226936 3.769223 2.471693 1.368732 2.458218 12 H 3.437937 3.912397 3.471862 2.183723 1.089197 13 H 2.179628 3.391889 3.938552 3.459517 2.136554 14 H 4.875000 4.644520 3.464059 2.148354 2.706737 15 O 4.554205 3.596542 2.594296 2.985330 4.155110 16 S 5.005978 4.345053 3.229470 2.912434 3.904508 17 O 6.336335 5.681510 4.443612 3.938540 4.925715 18 H 4.052343 2.709642 2.151789 3.453309 4.633884 19 H 4.935175 4.232282 2.795428 2.162963 3.447299 6 7 8 9 10 6 C 0.000000 7 H 4.925491 0.000000 8 H 2.180919 5.569728 0.000000 9 H 3.433239 3.718627 2.495206 0.000000 10 C 4.215139 1.084050 4.590765 2.659933 0.000000 11 C 3.693280 2.684040 5.312738 4.640731 2.883956 12 H 2.134330 4.924176 4.306723 5.002793 4.634603 13 H 1.090062 6.008725 2.463067 4.304755 5.303829 14 H 4.052095 3.711440 5.934655 5.589934 3.962761 15 O 4.788903 2.200424 5.455720 3.922331 2.056996 16 S 4.813243 2.989195 5.980047 4.939021 3.090463 17 O 5.999989 3.705915 7.341754 6.280095 4.143953 18 H 4.861643 1.811356 4.774205 2.461080 1.083870 19 H 4.606015 2.107486 6.016666 4.938347 2.701338 11 12 13 14 15 11 C 0.000000 12 H 2.662080 0.000000 13 H 4.590761 2.491663 0.000000 14 H 1.081731 2.454606 4.771522 0.000000 15 O 2.930881 4.809148 5.792888 3.760874 0.000000 16 S 2.400000 4.246700 5.710761 2.865460 1.451488 17 O 2.982229 5.032873 6.850555 3.102022 2.601653 18 H 3.952556 5.578371 5.924312 5.025975 2.461784 19 H 1.083698 3.704376 5.558990 1.792818 2.877988 16 17 18 19 16 S 0.000000 17 O 1.425725 0.000000 18 H 3.775185 4.839642 0.000000 19 H 2.541229 2.832092 3.728889 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998451 0.293539 -0.608477 2 6 0 -2.112062 1.207065 -0.147289 3 6 0 -0.878362 0.808821 0.521952 4 6 0 -0.595122 -0.618226 0.652908 5 6 0 -1.584550 -1.553643 0.119295 6 6 0 -2.725850 -1.122154 -0.466878 7 1 0 0.870323 1.561660 1.564166 8 1 0 -3.926855 0.587288 -1.092817 9 1 0 -2.295428 2.277140 -0.250854 10 6 0 0.056897 1.746874 0.871924 11 6 0 0.606825 -1.072912 1.124088 12 1 0 -1.370493 -2.615689 0.231496 13 1 0 -3.470441 -1.820774 -0.848650 14 1 0 0.857653 -2.125083 1.136904 15 8 0 1.464841 1.194873 -0.522430 16 16 0 1.987267 -0.156367 -0.612093 17 8 0 3.250769 -0.668391 -0.194856 18 1 0 -0.041580 2.789924 0.594212 19 1 0 1.239722 -0.500633 1.792175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9945944 0.6901158 0.5923177 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 337.1548459883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.363616348494E-02 A.U. after 22 cycles NFock= 21 Conv=0.73D-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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=8.92D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=5.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.47D-06 Max=9.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.26D-06 Max=2.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.34D-07 Max=5.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.42D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.03D-08 Max=2.84D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.14D-09 Max=4.30D-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 -- -1.17124 -1.10103 -1.08403 -1.01741 -0.99124 Alpha occ. eigenvalues -- -0.90467 -0.84728 -0.77450 -0.74809 -0.71694 Alpha occ. eigenvalues -- -0.63577 -0.61258 -0.59283 -0.56243 -0.54566 Alpha occ. eigenvalues -- -0.54121 -0.53023 -0.51919 -0.51207 -0.49637 Alpha occ. eigenvalues -- -0.48161 -0.45665 -0.44545 -0.43492 -0.42933 Alpha occ. eigenvalues -- -0.40046 -0.37973 -0.34458 -0.31239 Alpha virt. eigenvalues -- -0.03625 -0.01520 0.02152 0.03149 0.04091 Alpha virt. eigenvalues -- 0.08958 0.10107 0.13985 0.14142 0.15729 Alpha virt. eigenvalues -- 0.16677 0.18133 0.18732 0.19131 0.20473 Alpha virt. eigenvalues -- 0.20688 0.21103 0.21214 0.21374 0.22111 Alpha virt. eigenvalues -- 0.22245 0.22392 0.23573 0.27917 0.28863 Alpha virt. eigenvalues -- 0.29412 0.30010 0.33095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.220628 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.070998 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142541 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.800503 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256861 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058379 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.853166 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846106 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857098 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.092907 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.537048 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840132 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858990 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824636 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.630256 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.809147 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624420 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852348 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823840 Mulliken charges: 1 1 C -0.220628 2 C -0.070998 3 C -0.142541 4 C 0.199497 5 C -0.256861 6 C -0.058379 7 H 0.146834 8 H 0.153894 9 H 0.142902 10 C -0.092907 11 C -0.537048 12 H 0.159868 13 H 0.141010 14 H 0.175364 15 O -0.630256 16 S 1.190853 17 O -0.624420 18 H 0.147652 19 H 0.176160 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066734 2 C 0.071904 3 C -0.142541 4 C 0.199497 5 C -0.096993 6 C 0.082632 10 C 0.201580 11 C -0.185523 15 O -0.630256 16 S 1.190853 17 O -0.624420 APT charges: 1 1 C -0.220628 2 C -0.070998 3 C -0.142541 4 C 0.199497 5 C -0.256861 6 C -0.058379 7 H 0.146834 8 H 0.153894 9 H 0.142902 10 C -0.092907 11 C -0.537048 12 H 0.159868 13 H 0.141010 14 H 0.175364 15 O -0.630256 16 S 1.190853 17 O -0.624420 18 H 0.147652 19 H 0.176160 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.066734 2 C 0.071904 3 C -0.142541 4 C 0.199497 5 C -0.096993 6 C 0.082632 10 C 0.201580 11 C -0.185523 15 O -0.630256 16 S 1.190853 17 O -0.624420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5548 Y= 0.6310 Z= -0.4943 Tot= 2.6776 N-N= 3.371548459883D+02 E-N=-6.028275176353D+02 KE=-3.430970031635D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.525 -15.383 106.562 19.601 -1.649 37.967 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005096 0.000018509 0.000000632 2 6 -0.000012351 -0.000021275 -0.000004911 3 6 -0.000035454 0.000026612 -0.000014551 4 6 0.000014761 -0.000029837 0.000006129 5 6 -0.000006281 -0.000002859 -0.000003642 6 6 0.000008535 -0.000014511 0.000007575 7 1 0.000012209 -0.000000629 -0.000000076 8 1 -0.000005397 -0.000004415 0.000002761 9 1 0.000003354 0.000002160 0.000001671 10 6 -0.001398538 0.000573659 0.001398669 11 6 0.000568391 0.000385822 -0.000768686 12 1 0.000001888 0.000003878 -0.000000472 13 1 -0.000000909 0.000003836 -0.000005877 14 1 0.000008148 0.000004796 0.000011368 15 8 0.001421089 -0.000566952 -0.001400873 16 16 -0.000577219 -0.000390514 0.000758533 17 8 -0.000023232 0.000008671 -0.000007123 18 1 0.000005303 0.000003991 0.000008329 19 1 0.000010609 -0.000000942 0.000010545 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421089 RMS 0.000432754 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002018507 RMS 0.000534146 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 --- -0.04631 0.00566 0.00704 0.00862 0.01085 Eigenvalues --- 0.01531 0.01716 0.01936 0.02264 0.02287 Eigenvalues --- 0.02406 0.02624 0.02811 0.03044 0.03267 Eigenvalues --- 0.03484 0.06004 0.07400 0.07926 0.08823 Eigenvalues --- 0.09490 0.10340 0.10717 0.10943 0.11154 Eigenvalues --- 0.11204 0.13522 0.14793 0.14952 0.16355 Eigenvalues --- 0.18469 0.21444 0.25157 0.26239 0.26417 Eigenvalues --- 0.26612 0.27206 0.27451 0.27685 0.28045 Eigenvalues --- 0.30133 0.40101 0.40794 0.43048 0.44880 Eigenvalues --- 0.49069 0.60145 0.64201 0.67822 0.70892 Eigenvalues --- 0.84272 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D30 D17 1 0.68498 -0.31880 0.28894 -0.25720 0.23938 R14 R19 A29 R9 R7 1 0.16380 -0.16155 0.14977 -0.11983 -0.11175 RFO step: Lambda0=9.067394138D-09 Lambda=-1.90305306D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01764995 RMS(Int)= 0.00016388 Iteration 2 RMS(Cart)= 0.00019130 RMS(Int)= 0.00004709 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55841 0.00005 0.00000 0.00054 0.00054 2.55894 R2 2.73753 0.00013 0.00000 -0.00110 -0.00111 2.73642 R3 2.05521 0.00000 0.00000 0.00020 0.00020 2.05541 R4 2.75699 -0.00007 0.00000 -0.00029 -0.00029 2.75670 R5 2.06094 0.00000 0.00000 0.00008 0.00008 2.06101 R6 2.76045 -0.00042 0.00000 -0.00240 -0.00240 2.75805 R7 2.58909 -0.00044 0.00000 0.00056 0.00056 2.58965 R8 2.76360 -0.00004 0.00000 -0.00239 -0.00239 2.76121 R9 2.58653 0.00013 0.00000 0.00561 0.00561 2.59214 R10 2.55801 0.00007 0.00000 0.00109 0.00109 2.55910 R11 2.05828 0.00000 0.00000 0.00011 0.00011 2.05840 R12 2.05992 0.00000 0.00000 0.00019 0.00019 2.06011 R13 2.04856 -0.00022 0.00000 -0.00028 -0.00028 2.04828 R14 4.15820 0.00025 0.00000 0.01253 0.01253 4.17073 R15 3.88716 0.00111 0.00000 0.04157 0.04157 3.92873 R16 2.04822 0.00000 0.00000 -0.00023 -0.00023 2.04799 R17 2.04418 0.00000 0.00000 0.00154 0.00154 2.04571 R18 2.04789 0.00001 0.00000 0.00256 0.00256 2.05045 R19 2.74292 0.00009 0.00000 0.00438 0.00438 2.74730 R20 2.69423 -0.00003 0.00000 0.00398 0.00398 2.69821 A1 2.09777 0.00000 0.00000 -0.00015 -0.00015 2.09761 A2 2.12746 0.00000 0.00000 -0.00027 -0.00027 2.12719 A3 2.05796 -0.00001 0.00000 0.00042 0.00042 2.05838 A4 2.12435 -0.00019 0.00000 -0.00045 -0.00045 2.12390 A5 2.11722 0.00010 0.00000 0.00006 0.00006 2.11728 A6 2.04156 0.00009 0.00000 0.00039 0.00039 2.04196 A7 2.06208 0.00022 0.00000 0.00011 0.00011 2.06219 A8 2.10310 0.00106 0.00000 -0.00008 -0.00008 2.10302 A9 2.11018 -0.00131 0.00000 -0.00001 -0.00001 2.11017 A10 2.04988 0.00007 0.00000 0.00107 0.00107 2.05095 A11 2.12429 -0.00060 0.00000 -0.00179 -0.00179 2.12250 A12 2.10278 0.00050 0.00000 0.00025 0.00025 2.10303 A13 2.12298 -0.00014 0.00000 -0.00047 -0.00047 2.12251 A14 2.04108 0.00006 0.00000 0.00094 0.00094 2.04202 A15 2.11896 0.00008 0.00000 -0.00047 -0.00047 2.11849 A16 2.10889 0.00002 0.00000 -0.00009 -0.00009 2.10880 A17 2.05280 -0.00002 0.00000 0.00047 0.00047 2.05327 A18 2.12150 -0.00001 0.00000 -0.00038 -0.00038 2.12112 A19 2.16320 0.00019 0.00000 0.00135 0.00131 2.16451 A20 1.68137 -0.00202 0.00000 -0.00879 -0.00879 1.67258 A21 2.13106 0.00028 0.00000 0.00027 0.00027 2.13133 A22 1.97818 -0.00035 0.00000 0.00000 -0.00002 1.97816 A23 1.71808 0.00176 0.00000 0.01165 0.01165 1.72973 A24 2.13036 0.00001 0.00000 -0.00360 -0.00384 2.12653 A25 2.15274 0.00000 0.00000 -0.00575 -0.00599 2.14675 A26 1.95080 -0.00001 0.00000 -0.00251 -0.00276 1.94804 A27 1.88704 -0.00119 0.00000 -0.01031 -0.01028 1.87676 A28 2.13892 -0.00176 0.00000 -0.01091 -0.01095 2.12797 A29 2.25909 0.00000 0.00000 -0.01190 -0.01190 2.24719 D1 -0.01972 -0.00012 0.00000 -0.00066 -0.00066 -0.02038 D2 3.13366 -0.00001 0.00000 -0.00083 -0.00083 3.13283 D3 3.12328 -0.00010 0.00000 -0.00005 -0.00005 3.12323 D4 -0.00653 0.00001 0.00000 -0.00022 -0.00022 -0.00675 D5 -0.00566 -0.00008 0.00000 0.00087 0.00087 -0.00480 D6 3.13642 0.00004 0.00000 0.00120 0.00120 3.13762 D7 3.13458 -0.00011 0.00000 0.00028 0.00028 3.13486 D8 -0.00652 0.00002 0.00000 0.00061 0.00061 -0.00591 D9 0.03048 0.00029 0.00000 -0.00118 -0.00117 0.02931 D10 3.03914 -0.00010 0.00000 -0.00100 -0.00100 3.03814 D11 -3.12240 0.00019 0.00000 -0.00102 -0.00102 -3.12342 D12 -0.11375 -0.00020 0.00000 -0.00084 -0.00084 -0.11459 D13 -0.01651 -0.00026 0.00000 0.00273 0.00274 -0.01378 D14 3.00584 -0.00056 0.00000 -0.00166 -0.00166 3.00418 D15 -3.02461 -0.00006 0.00000 0.00257 0.00257 -3.02204 D16 -0.00225 -0.00036 0.00000 -0.00183 -0.00183 -0.00408 D17 2.88108 0.00031 0.00000 0.00351 0.00351 2.88459 D18 -1.91018 -0.00143 0.00000 -0.01728 -0.01728 -1.92746 D19 -0.09295 -0.00059 0.00000 -0.00903 -0.00903 -0.10198 D20 -0.39714 0.00004 0.00000 0.00370 0.00370 -0.39345 D21 1.09478 -0.00170 0.00000 -0.01710 -0.01710 1.07768 D22 2.91202 -0.00086 0.00000 -0.00884 -0.00884 2.90317 D23 -0.00761 0.00006 0.00000 -0.00264 -0.00264 -0.01026 D24 -3.12973 -0.00004 0.00000 -0.00250 -0.00250 -3.13223 D25 -3.03151 0.00044 0.00000 0.00185 0.00185 -3.02966 D26 0.12955 0.00034 0.00000 0.00199 0.00199 0.13154 D27 -3.03971 0.00017 0.00000 -0.00760 -0.00756 -3.04728 D28 0.46153 0.00017 0.00000 0.03475 0.03471 0.49624 D29 -0.02092 -0.00017 0.00000 -0.01208 -0.01204 -0.03296 D30 -2.80286 -0.00017 0.00000 0.03027 0.03024 -2.77262 D31 0.01931 0.00011 0.00000 0.00085 0.00085 0.02017 D32 -3.12279 -0.00002 0.00000 0.00051 0.00051 -3.12228 D33 3.14057 0.00021 0.00000 0.00072 0.00072 3.14129 D34 -0.00154 0.00008 0.00000 0.00038 0.00038 -0.00116 D35 -0.97973 0.00040 0.00000 -0.00702 -0.00706 -0.98679 D36 -3.14130 0.00021 0.00000 -0.00779 -0.00777 3.13411 D37 -1.32900 -0.00008 0.00000 -0.00506 -0.00504 -1.33404 D38 -1.82356 0.00008 0.00000 0.00056 0.00053 -1.82303 Item Value Threshold Converged? Maximum Force 0.002019 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.076234 0.001800 NO RMS Displacement 0.017648 0.001200 NO Predicted change in Energy=-9.571345D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.005327 0.293892 -0.600154 2 6 0 -2.120463 1.209614 -0.139563 3 6 0 -0.881249 0.813474 0.520338 4 6 0 -0.591793 -0.611709 0.643604 5 6 0 -1.577385 -1.549219 0.110036 6 6 0 -2.724643 -1.120519 -0.467820 7 1 0 0.873106 1.569638 1.552414 8 1 0 -3.938001 0.585828 -1.077572 9 1 0 -2.309455 2.279337 -0.236894 10 6 0 0.052561 1.754025 0.868639 11 6 0 0.618903 -1.062181 1.104963 12 1 0 -1.357192 -2.610862 0.214500 13 1 0 -3.467262 -1.821437 -0.849514 14 1 0 0.869433 -2.115265 1.117301 15 8 0 1.472188 1.171859 -0.534200 16 16 0 1.984143 -0.187628 -0.591238 17 8 0 3.249132 -0.685396 -0.154515 18 1 0 -0.047450 2.796310 0.589085 19 1 0 1.235855 -0.496448 1.795366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354133 0.000000 3 C 2.457067 1.458783 0.000000 4 C 2.862201 2.503478 1.459495 0.000000 5 C 2.437303 2.822835 2.497053 1.461168 0.000000 6 C 1.448052 2.429466 2.848664 2.458292 1.354217 7 H 4.615553 3.457435 2.171342 2.780313 4.220502 8 H 1.087674 2.138320 3.456714 3.948879 3.397256 9 H 2.134991 1.090641 2.182183 3.476174 3.913327 10 C 3.693240 2.456600 1.370383 2.462220 3.760801 11 C 4.228641 3.770149 2.471908 1.371701 2.459831 12 H 3.437674 3.912030 3.470754 2.183249 1.089258 13 H 2.179490 3.391927 3.937856 3.458491 2.136931 14 H 4.875188 4.644782 3.463923 2.149477 2.705902 15 O 4.563258 3.614458 2.603682 2.971255 4.137535 16 S 5.012659 4.359367 3.232380 2.887927 3.876879 17 O 6.346327 5.694193 4.445457 3.923663 4.910341 18 H 4.052830 2.710335 2.152112 3.451649 4.631826 19 H 4.934652 4.233140 2.797092 2.163363 3.444268 6 7 8 9 10 6 C 0.000000 7 H 4.925656 0.000000 8 H 2.180747 5.570589 0.000000 9 H 3.432889 3.719407 2.495370 0.000000 10 C 4.214497 1.083901 4.590969 2.660314 0.000000 11 C 3.695450 2.681661 5.314581 4.641293 2.882292 12 H 2.134620 4.923497 4.306837 5.002459 4.633307 13 H 1.090164 6.008947 2.463439 4.304900 5.303313 14 H 4.052099 3.710505 5.935047 5.590321 3.962387 15 O 4.782551 2.207054 5.468896 3.951673 2.078994 16 S 4.801893 2.986240 5.992206 4.964519 3.103589 17 O 5.997790 3.693817 7.356828 6.300342 4.149179 18 H 4.860655 1.811118 4.774973 2.462959 1.083749 19 H 4.604023 2.111712 6.016135 4.940069 2.706222 11 12 13 14 15 11 C 0.000000 12 H 2.663886 0.000000 13 H 4.592733 2.491528 0.000000 14 H 1.082545 2.453268 4.770914 0.000000 15 O 2.899290 4.782773 5.784238 3.727727 0.000000 16 S 2.346448 4.205448 5.696828 2.806683 1.453807 17 O 2.940469 5.006178 6.847157 3.053688 2.598285 18 H 3.949444 5.576132 5.923535 5.024266 2.491969 19 H 1.085053 3.700511 5.556104 1.792932 2.875062 16 17 18 19 16 S 0.000000 17 O 1.427830 0.000000 18 H 3.797948 4.852079 0.000000 19 H 2.520155 2.809096 3.734199 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010524 0.269060 -0.593108 2 6 0 -2.131605 1.196265 -0.144255 3 6 0 -0.886017 0.816453 0.513240 4 6 0 -0.583594 -0.605079 0.647086 5 6 0 -1.563375 -1.555557 0.125904 6 6 0 -2.716926 -1.141700 -0.450244 7 1 0 0.866324 1.596458 1.530894 8 1 0 -3.947854 0.548870 -1.068665 9 1 0 -2.330353 2.263451 -0.249658 10 6 0 0.041122 1.767965 0.849375 11 6 0 0.633055 -1.041134 1.106633 12 1 0 -1.333466 -2.614333 0.238228 13 1 0 -3.455123 -1.852218 -0.822652 14 1 0 0.892809 -2.091863 1.126625 15 8 0 1.459419 1.186380 -0.555049 16 16 0 1.982943 -0.169043 -0.603068 17 8 0 3.254184 -0.652127 -0.168010 18 1 0 -0.069232 2.806958 0.561579 19 1 0 1.248165 -0.464289 1.789443 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110248 0.6911848 0.5921345 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 337.3333167066 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: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\unfrozen_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006302 -0.000738 -0.002752 Ang= 0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372698814880E-02 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008274 -0.000036566 -0.000003239 2 6 0.000030094 0.000007037 0.000021923 3 6 -0.000067082 -0.000091103 -0.000021649 4 6 -0.000258130 0.000083363 -0.000069461 5 6 0.000047053 0.000019146 0.000047676 6 6 -0.000030469 0.000033925 -0.000015361 7 1 -0.000003647 0.000005896 0.000019107 8 1 -0.000000486 0.000000366 -0.000000678 9 1 -0.000000321 0.000000573 -0.000000334 10 6 0.000078917 0.000027026 -0.000004899 11 6 0.000150207 -0.000089668 0.000010241 12 1 -0.000000765 -0.000001215 -0.000001497 13 1 0.000000261 -0.000000735 -0.000001893 14 1 -0.000034842 -0.000078237 0.000076537 15 8 -0.000042231 0.000094382 -0.000004992 16 16 0.000089527 0.000019391 -0.000177518 17 8 0.000071248 -0.000021465 0.000031571 18 1 -0.000009013 0.000014288 0.000007945 19 1 -0.000012048 0.000013594 0.000086522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258130 RMS 0.000061888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529481 RMS 0.000118740 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 --- -0.04634 0.00557 0.00699 0.00860 0.01084 Eigenvalues --- 0.01526 0.01694 0.01934 0.02263 0.02286 Eigenvalues --- 0.02412 0.02618 0.02805 0.03042 0.03241 Eigenvalues --- 0.03484 0.06003 0.07404 0.07942 0.08822 Eigenvalues --- 0.09501 0.10340 0.10717 0.10943 0.11154 Eigenvalues --- 0.11204 0.13522 0.14793 0.14953 0.16357 Eigenvalues --- 0.18482 0.21463 0.25184 0.26239 0.26418 Eigenvalues --- 0.26613 0.27206 0.27451 0.27686 0.28045 Eigenvalues --- 0.30200 0.40105 0.40794 0.43085 0.44882 Eigenvalues --- 0.49089 0.60226 0.64201 0.67822 0.70897 Eigenvalues --- 0.84543 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D30 D17 1 0.70082 -0.30269 0.29053 -0.24298 0.24005 R14 R19 A29 R9 R7 1 0.16906 -0.16050 0.14527 -0.11817 -0.11181 RFO step: Lambda0=6.032109648D-07 Lambda=-2.39615907D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00154426 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55894 0.00000 0.00000 0.00009 0.00009 2.55903 R2 2.73642 -0.00006 0.00000 -0.00011 -0.00011 2.73631 R3 2.05541 0.00000 0.00000 -0.00001 -0.00001 2.05540 R4 2.75670 0.00000 0.00000 -0.00016 -0.00016 2.75654 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75805 0.00006 0.00000 -0.00025 -0.00025 2.75779 R7 2.58965 0.00019 0.00000 0.00034 0.00034 2.58999 R8 2.76121 -0.00003 0.00000 -0.00013 -0.00013 2.76108 R9 2.59214 0.00020 0.00000 0.00030 0.00030 2.59244 R10 2.55910 0.00001 0.00000 0.00009 0.00009 2.55918 R11 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05839 R12 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R13 2.04828 0.00003 0.00000 0.00003 0.00003 2.04831 R14 4.17073 0.00001 0.00000 0.00050 0.00050 4.17123 R15 3.92873 0.00014 0.00000 -0.00323 -0.00323 3.92550 R16 2.04799 0.00001 0.00000 0.00007 0.00007 2.04805 R17 2.04571 0.00007 0.00000 0.00010 0.00010 2.04582 R18 2.05045 0.00006 0.00000 0.00004 0.00004 2.05049 R19 2.74730 0.00006 0.00000 0.00030 0.00030 2.74759 R20 2.69821 0.00008 0.00000 0.00009 0.00009 2.69830 A1 2.09761 -0.00001 0.00000 -0.00003 -0.00003 2.09758 A2 2.12719 0.00000 0.00000 -0.00002 -0.00002 2.12716 A3 2.05838 0.00000 0.00000 0.00005 0.00005 2.05844 A4 2.12390 0.00005 0.00000 -0.00004 -0.00004 2.12386 A5 2.11728 -0.00002 0.00000 -0.00004 -0.00004 2.11724 A6 2.04196 -0.00002 0.00000 0.00008 0.00008 2.04203 A7 2.06219 -0.00005 0.00000 0.00008 0.00008 2.06227 A8 2.10302 -0.00025 0.00000 -0.00004 -0.00004 2.10298 A9 2.11017 0.00030 0.00000 -0.00002 -0.00002 2.11015 A10 2.05095 -0.00001 0.00000 0.00003 0.00003 2.05098 A11 2.12250 0.00014 0.00000 0.00001 0.00001 2.12251 A12 2.10303 -0.00012 0.00000 0.00000 0.00000 2.10303 A13 2.12251 0.00003 0.00000 -0.00003 -0.00003 2.12248 A14 2.04202 -0.00001 0.00000 0.00007 0.00007 2.04209 A15 2.11849 -0.00002 0.00000 -0.00004 -0.00004 2.11845 A16 2.10880 -0.00001 0.00000 -0.00002 -0.00002 2.10878 A17 2.05327 0.00001 0.00000 0.00005 0.00005 2.05332 A18 2.12112 0.00001 0.00000 -0.00003 -0.00003 2.12109 A19 2.16451 -0.00002 0.00000 -0.00017 -0.00017 2.16434 A20 1.67258 0.00053 0.00000 0.00055 0.00055 1.67314 A21 2.13133 -0.00008 0.00000 -0.00012 -0.00012 2.13121 A22 1.97816 0.00008 0.00000 0.00008 0.00008 1.97824 A23 1.72973 -0.00037 0.00000 -0.00086 -0.00086 1.72887 A24 2.12653 -0.00003 0.00000 -0.00021 -0.00021 2.12631 A25 2.14675 -0.00003 0.00000 -0.00016 -0.00016 2.14659 A26 1.94804 0.00001 0.00000 -0.00009 -0.00009 1.94795 A27 1.87676 0.00024 0.00000 -0.00077 -0.00077 1.87600 A28 2.12797 0.00035 0.00000 0.00022 0.00022 2.12819 A29 2.24719 -0.00002 0.00000 -0.00035 -0.00035 2.24684 D1 -0.02038 0.00003 0.00000 -0.00007 -0.00007 -0.02045 D2 3.13283 0.00001 0.00000 -0.00004 -0.00004 3.13279 D3 3.12323 0.00002 0.00000 -0.00007 -0.00007 3.12316 D4 -0.00675 0.00000 0.00000 -0.00004 -0.00004 -0.00678 D5 -0.00480 0.00002 0.00000 -0.00002 -0.00002 -0.00482 D6 3.13762 -0.00001 0.00000 0.00000 0.00000 3.13762 D7 3.13486 0.00002 0.00000 -0.00003 -0.00003 3.13483 D8 -0.00591 0.00000 0.00000 -0.00001 -0.00001 -0.00592 D9 0.02931 -0.00006 0.00000 0.00021 0.00021 0.02952 D10 3.03814 0.00003 0.00000 0.00041 0.00041 3.03855 D11 -3.12342 -0.00004 0.00000 0.00018 0.00018 -3.12324 D12 -0.11459 0.00005 0.00000 0.00038 0.00038 -0.11421 D13 -0.01378 0.00005 0.00000 -0.00024 -0.00024 -0.01402 D14 3.00418 0.00012 0.00000 0.00010 0.00010 3.00428 D15 -3.02204 0.00000 0.00000 -0.00044 -0.00044 -3.02248 D16 -0.00408 0.00007 0.00000 -0.00010 -0.00010 -0.00418 D17 2.88459 -0.00004 0.00000 -0.00133 -0.00133 2.88327 D18 -1.92746 0.00024 0.00000 0.00113 0.00113 -1.92633 D19 -0.10198 0.00013 0.00000 0.00043 0.00043 -0.10155 D20 -0.39345 0.00003 0.00000 -0.00111 -0.00111 -0.39456 D21 1.07768 0.00030 0.00000 0.00135 0.00135 1.07903 D22 2.90317 0.00019 0.00000 0.00064 0.00064 2.90382 D23 -0.01026 0.00000 0.00000 0.00016 0.00016 -0.01010 D24 -3.13223 0.00001 0.00000 0.00007 0.00007 -3.13216 D25 -3.02966 -0.00009 0.00000 -0.00018 -0.00018 -3.02985 D26 0.13154 -0.00008 0.00000 -0.00026 -0.00026 0.13128 D27 -3.04728 -0.00012 0.00000 -0.00112 -0.00112 -3.04840 D28 0.49624 0.00002 0.00000 0.00036 0.00036 0.49660 D29 -0.03296 -0.00004 0.00000 -0.00077 -0.00077 -0.03373 D30 -2.77262 0.00010 0.00000 0.00071 0.00071 -2.77191 D31 0.02017 -0.00003 0.00000 -0.00002 -0.00002 0.02014 D32 -3.12228 0.00000 0.00000 -0.00004 -0.00004 -3.12233 D33 3.14129 -0.00004 0.00000 0.00007 0.00007 3.14135 D34 -0.00116 -0.00002 0.00000 0.00004 0.00004 -0.00112 D35 -0.98679 -0.00010 0.00000 -0.00212 -0.00212 -0.98891 D36 3.13411 -0.00007 0.00000 -0.00194 -0.00194 3.13217 D37 -1.33404 0.00001 0.00000 0.00255 0.00255 -1.33149 D38 -1.82303 0.00000 0.00000 0.00312 0.00312 -1.81991 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.008368 0.001800 NO RMS Displacement 0.001544 0.001200 NO Predicted change in Energy=-8.964716D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.005416 0.293975 -0.600113 2 6 0 -2.119930 1.209416 -0.140018 3 6 0 -0.880906 0.812809 0.519772 4 6 0 -0.592068 -0.612338 0.643319 5 6 0 -1.578197 -1.549543 0.110397 6 6 0 -2.725426 -1.120473 -0.467348 7 1 0 0.873199 1.568649 1.552688 8 1 0 -3.938030 0.586268 -1.077416 9 1 0 -2.308391 2.279196 -0.237723 10 6 0 0.053402 1.753148 0.868018 11 6 0 0.618589 -1.063283 1.104798 12 1 0 -1.358512 -2.611261 0.215120 13 1 0 -3.468456 -1.821187 -0.848609 14 1 0 0.868081 -2.116656 1.118210 15 8 0 1.471334 1.173199 -0.534922 16 16 0 1.985800 -0.185501 -0.592092 17 8 0 3.251045 -0.680968 -0.153336 18 1 0 -0.046555 2.795537 0.588696 19 1 0 1.235538 -0.497674 1.795336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354180 0.000000 3 C 2.457005 1.458699 0.000000 4 C 2.862127 2.503352 1.459361 0.000000 5 C 2.437281 2.822771 2.496900 1.461098 0.000000 6 C 1.447994 2.429435 2.848551 2.458252 1.354262 7 H 4.615517 3.457329 2.171426 2.780407 4.220505 8 H 1.087669 2.138344 3.456637 3.948804 3.397264 9 H 2.135010 1.090638 2.182156 3.476057 3.913261 10 C 3.693367 2.456655 1.370563 2.462244 3.760834 11 C 4.228745 3.770175 2.471935 1.371862 2.459908 12 H 3.437630 3.911963 3.470616 2.183228 1.089254 13 H 2.179465 3.391928 3.937743 3.458435 2.136952 14 H 4.875218 4.644794 3.463936 2.149542 2.705842 15 O 4.562737 3.613093 2.602939 2.972209 4.138768 16 S 5.014199 4.359723 3.232780 2.890300 3.880229 17 O 6.347710 5.693953 4.444936 3.925415 4.913813 18 H 4.052892 2.710294 2.152232 3.451693 4.631891 19 H 4.934630 4.233075 2.797099 2.163431 3.444205 6 7 8 9 10 6 C 0.000000 7 H 4.925650 0.000000 8 H 2.180724 5.570498 0.000000 9 H 3.432841 3.719270 2.495358 0.000000 10 C 4.214592 1.083919 4.591062 2.660349 0.000000 11 C 3.695586 2.681884 5.314683 4.641308 2.882323 12 H 2.134635 4.923542 4.306827 5.002390 4.633340 13 H 1.090162 6.008925 2.463472 4.304889 5.303410 14 H 4.052119 3.710832 5.935089 5.590353 3.962535 15 O 4.783126 2.207321 5.468090 3.949415 2.077285 16 S 4.804725 2.985801 5.993574 4.963908 3.102329 17 O 6.000831 3.691266 7.358166 6.298970 4.146445 18 H 4.860733 1.811210 4.774974 2.462820 1.083784 19 H 4.604004 2.111838 6.016099 4.940017 2.706208 11 12 13 14 15 11 C 0.000000 12 H 2.663961 0.000000 13 H 4.592837 2.491506 0.000000 14 H 1.082599 2.453145 4.770873 0.000000 15 O 2.901330 4.784635 5.785004 3.730940 0.000000 16 S 2.349299 4.209551 5.700015 2.811368 1.453964 17 O 2.942600 5.010968 6.850927 3.058848 2.598252 18 H 3.949592 5.576223 5.923630 5.024598 2.489676 19 H 1.085072 3.700463 5.556050 1.792938 2.877068 16 17 18 19 16 S 0.000000 17 O 1.427879 0.000000 18 H 3.796224 4.848800 0.000000 19 H 2.521935 2.809482 3.734298 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010655 0.271998 -0.592759 2 6 0 -2.130312 1.197558 -0.143163 3 6 0 -0.885301 0.815319 0.513833 4 6 0 -0.584788 -0.606621 0.646180 5 6 0 -1.565924 -1.555246 0.124367 6 6 0 -2.719032 -1.139247 -0.451231 7 1 0 0.867423 1.592129 1.533448 8 1 0 -3.947641 0.553614 -1.067915 9 1 0 -2.327561 2.265115 -0.247600 10 6 0 0.043170 1.765358 0.851188 11 6 0 0.631399 -1.044830 1.105385 12 1 0 -1.337484 -2.614449 0.235625 13 1 0 -3.458253 -1.848422 -0.824161 14 1 0 0.889173 -2.096107 1.125141 15 8 0 1.459332 1.186481 -0.553980 16 16 0 1.984141 -0.168547 -0.603832 17 8 0 3.255160 -0.651012 -0.167280 18 1 0 -0.066172 2.804921 0.564935 19 1 0 1.246976 -0.469529 1.789107 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115168 0.6907876 0.5918950 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 337.3131096590 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: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\unfrozen_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000705 0.000037 0.000259 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372776810372E-02 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000072 0.000001009 0.000000123 2 6 0.000000104 -0.000000422 -0.000002693 3 6 -0.000000875 0.000006954 0.000004115 4 6 0.000015615 -0.000000506 -0.000009017 5 6 -0.000002210 -0.000001119 -0.000002551 6 6 0.000000784 -0.000001130 0.000000272 7 1 0.000001656 0.000000014 -0.000003114 8 1 0.000000080 -0.000000086 -0.000000150 9 1 0.000000083 -0.000000002 -0.000000106 10 6 0.000004755 -0.000002817 -0.000007263 11 6 -0.000002281 0.000003186 0.000008079 12 1 0.000000145 0.000000090 0.000000250 13 1 -0.000000098 0.000000131 0.000000123 14 1 0.000008042 0.000008065 -0.000010426 15 8 -0.000009748 -0.000001733 0.000014448 16 16 -0.000015995 -0.000010461 0.000022483 17 8 -0.000006784 -0.000000437 -0.000001342 18 1 0.000000061 -0.000001564 -0.000000974 19 1 0.000006594 0.000000829 -0.000012255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022483 RMS 0.000006287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096188 RMS 0.000020097 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 --- -0.05514 0.00486 0.00665 0.00858 0.01084 Eigenvalues --- 0.01531 0.01694 0.01931 0.02263 0.02286 Eigenvalues --- 0.02407 0.02616 0.02806 0.03042 0.03237 Eigenvalues --- 0.03484 0.06003 0.07428 0.07969 0.08831 Eigenvalues --- 0.09583 0.10342 0.10721 0.10943 0.11155 Eigenvalues --- 0.11204 0.13525 0.14793 0.14955 0.16361 Eigenvalues --- 0.18494 0.21515 0.25275 0.26239 0.26421 Eigenvalues --- 0.26614 0.27206 0.27452 0.27692 0.28045 Eigenvalues --- 0.30471 0.40112 0.40795 0.43218 0.44888 Eigenvalues --- 0.49168 0.60507 0.64201 0.67821 0.70920 Eigenvalues --- 0.85334 Eigenvectors required to have negative eigenvalues: R15 D20 D28 D17 D30 1 0.70163 0.28476 -0.28305 0.23633 -0.23022 R19 A29 R14 D35 A27 1 -0.16236 0.14498 0.14145 0.13922 0.12093 RFO step: Lambda0=4.262552470D-08 Lambda=-7.00699091D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028584 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55903 0.00000 0.00000 -0.00001 -0.00001 2.55902 R2 2.73631 0.00001 0.00000 0.00002 0.00002 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75654 0.00000 0.00000 0.00002 0.00002 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75779 -0.00001 0.00000 0.00005 0.00005 2.75784 R7 2.58999 -0.00002 0.00000 -0.00005 -0.00005 2.58994 R8 2.76108 0.00000 0.00000 0.00002 0.00002 2.76109 R9 2.59244 0.00000 0.00000 -0.00003 -0.00003 2.59241 R10 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04831 -0.00001 0.00000 -0.00001 -0.00001 2.04830 R14 4.17123 0.00000 0.00000 -0.00017 -0.00017 4.17106 R15 3.92550 -0.00004 0.00000 0.00046 0.00046 3.92596 R16 2.04805 0.00000 0.00000 -0.00001 -0.00001 2.04805 R17 2.04582 -0.00001 0.00000 -0.00001 -0.00001 2.04580 R18 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R19 2.74759 0.00000 0.00000 -0.00006 -0.00006 2.74754 R20 2.69830 -0.00001 0.00000 -0.00002 -0.00002 2.69828 A1 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A2 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05843 A4 2.12386 -0.00001 0.00000 0.00001 0.00001 2.12387 A5 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A6 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A7 2.06227 0.00001 0.00000 -0.00002 -0.00002 2.06225 A8 2.10298 0.00004 0.00000 0.00000 0.00000 2.10299 A9 2.11015 -0.00005 0.00000 0.00001 0.00001 2.11016 A10 2.05098 0.00000 0.00000 0.00000 0.00000 2.05098 A11 2.12251 -0.00002 0.00000 0.00001 0.00001 2.12252 A12 2.10303 0.00002 0.00000 -0.00001 -0.00001 2.10303 A13 2.12248 -0.00001 0.00000 0.00001 0.00001 2.12249 A14 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04207 A15 2.11845 0.00000 0.00000 0.00001 0.00001 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A18 2.12109 0.00000 0.00000 0.00001 0.00001 2.12109 A19 2.16434 0.00000 0.00000 0.00004 0.00004 2.16438 A20 1.67314 -0.00010 0.00000 -0.00006 -0.00006 1.67307 A21 2.13121 0.00001 0.00000 0.00001 0.00001 2.13121 A22 1.97824 -0.00001 0.00000 -0.00001 -0.00001 1.97823 A23 1.72887 0.00006 0.00000 0.00014 0.00014 1.72901 A24 2.12631 0.00001 0.00000 0.00007 0.00007 2.12638 A25 2.14659 0.00000 0.00000 0.00005 0.00005 2.14664 A26 1.94795 0.00000 0.00000 0.00003 0.00003 1.94798 A27 1.87600 -0.00004 0.00000 0.00028 0.00028 1.87628 A28 2.12819 -0.00006 0.00000 0.00005 0.00005 2.12824 A29 2.24684 0.00001 0.00000 0.00013 0.00013 2.24697 D1 -0.02045 0.00000 0.00000 0.00003 0.00003 -0.02042 D2 3.13279 0.00000 0.00000 0.00002 0.00002 3.13281 D3 3.12316 0.00000 0.00000 0.00002 0.00002 3.12319 D4 -0.00678 0.00000 0.00000 0.00002 0.00002 -0.00677 D5 -0.00482 0.00000 0.00000 -0.00003 -0.00003 -0.00484 D6 3.13762 0.00000 0.00000 -0.00003 -0.00003 3.13759 D7 3.13483 0.00000 0.00000 -0.00002 -0.00002 3.13481 D8 -0.00592 0.00000 0.00000 -0.00003 -0.00003 -0.00595 D9 0.02952 0.00001 0.00000 0.00001 0.00001 0.02953 D10 3.03855 -0.00001 0.00000 -0.00003 -0.00003 3.03852 D11 -3.12324 0.00001 0.00000 0.00002 0.00002 -3.12322 D12 -0.11421 -0.00001 0.00000 -0.00002 -0.00002 -0.11423 D13 -0.01402 -0.00001 0.00000 -0.00006 -0.00006 -0.01408 D14 3.00428 -0.00002 0.00000 -0.00003 -0.00003 3.00425 D15 -3.02248 0.00000 0.00000 -0.00002 -0.00002 -3.02250 D16 -0.00418 -0.00001 0.00000 0.00001 0.00001 -0.00417 D17 2.88327 0.00001 0.00000 0.00029 0.00029 2.88356 D18 -1.92633 -0.00004 0.00000 -0.00011 -0.00011 -1.92644 D19 -0.10155 -0.00002 0.00000 0.00002 0.00002 -0.10153 D20 -0.39456 -0.00001 0.00000 0.00025 0.00025 -0.39431 D21 1.07903 -0.00005 0.00000 -0.00015 -0.00015 1.07888 D22 2.90382 -0.00003 0.00000 -0.00003 -0.00003 2.90379 D23 -0.01010 0.00000 0.00000 0.00006 0.00006 -0.01004 D24 -3.13216 0.00000 0.00000 0.00006 0.00006 -3.13210 D25 -3.02985 0.00001 0.00000 0.00003 0.00003 -3.02981 D26 0.13128 0.00001 0.00000 0.00003 0.00003 0.13131 D27 -3.04840 0.00002 0.00000 0.00010 0.00010 -3.04830 D28 0.49660 -0.00001 0.00000 -0.00035 -0.00035 0.49625 D29 -0.03373 0.00001 0.00000 0.00013 0.00013 -0.03360 D30 -2.77191 -0.00002 0.00000 -0.00032 -0.00032 -2.77223 D31 0.02014 0.00000 0.00000 -0.00002 -0.00002 0.02012 D32 -3.12233 0.00000 0.00000 -0.00001 -0.00001 -3.12234 D33 3.14135 0.00001 0.00000 -0.00002 -0.00002 3.14133 D34 -0.00112 0.00000 0.00000 -0.00001 -0.00001 -0.00113 D35 -0.98891 0.00002 0.00000 0.00055 0.00055 -0.98836 D36 3.13217 0.00002 0.00000 0.00053 0.00053 3.13270 D37 -1.33149 0.00000 0.00000 -0.00045 -0.00045 -1.33194 D38 -1.81991 0.00000 0.00000 -0.00063 -0.00063 -1.82053 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001536 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-1.372218D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3706 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3719 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0839 -DE/DX = 0.0 ! ! R14 R(7,15) 2.2073 -DE/DX = 0.0 ! ! R15 R(10,15) 2.0773 -DE/DX = 0.0 ! ! R16 R(10,18) 1.0838 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0826 -DE/DX = 0.0 ! ! R18 R(11,19) 1.0851 -DE/DX = 0.0 ! ! R19 R(15,16) 1.454 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1828 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8775 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.9397 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.688 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.309 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9998 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1592 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4922 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.9025 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 117.5124 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6107 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4949 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6091 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0029 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3783 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8244 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6463 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5293 -DE/DX = 0.0 ! ! A19 A(3,10,7) 124.0074 -DE/DX = 0.0 ! ! A20 A(3,10,15) 95.8638 -DE/DX = -0.0001 ! ! A21 A(3,10,18) 122.1091 -DE/DX = 0.0 ! ! A22 A(7,10,18) 113.345 -DE/DX = 0.0 ! ! A23 A(15,10,18) 99.0569 -DE/DX = 0.0001 ! ! A24 A(4,11,14) 121.8286 -DE/DX = 0.0 ! ! A25 A(4,11,19) 122.9904 -DE/DX = 0.0 ! ! A26 A(14,11,19) 111.6093 -DE/DX = 0.0 ! ! A27 A(7,15,16) 107.4867 -DE/DX = 0.0 ! ! A28 A(10,15,16) 121.9362 -DE/DX = -0.0001 ! ! A29 A(15,16,17) 128.7345 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1719 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.4954 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.944 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.3887 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2761 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7723 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.6125 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.339 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6913 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.0961 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.9485 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.5437 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8033 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 172.1327 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -173.1755 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2395 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 165.1989 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -110.3707 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -5.8182 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -22.6065 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 61.8239 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 166.3764 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.5787 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.4595 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.5974 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 7.5218 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -174.6604 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 28.4531 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -1.9325 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -158.8189 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1542 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.8961 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.9862 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.0641 -DE/DX = 0.0 ! ! D35 D(3,10,15,16) -56.6606 -DE/DX = 0.0 ! ! D36 D(18,10,15,16) 179.46 -DE/DX = 0.0 ! ! D37 D(7,15,16,17) -76.2887 -DE/DX = 0.0 ! ! D38 D(10,15,16,17) -104.2729 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.005416 0.293975 -0.600113 2 6 0 -2.119930 1.209416 -0.140018 3 6 0 -0.880906 0.812809 0.519772 4 6 0 -0.592068 -0.612338 0.643319 5 6 0 -1.578197 -1.549543 0.110397 6 6 0 -2.725426 -1.120473 -0.467348 7 1 0 0.873199 1.568649 1.552688 8 1 0 -3.938030 0.586268 -1.077416 9 1 0 -2.308391 2.279196 -0.237723 10 6 0 0.053402 1.753148 0.868018 11 6 0 0.618589 -1.063283 1.104798 12 1 0 -1.358512 -2.611261 0.215120 13 1 0 -3.468456 -1.821187 -0.848609 14 1 0 0.868081 -2.116656 1.118210 15 8 0 1.471334 1.173199 -0.534922 16 16 0 1.985800 -0.185501 -0.592092 17 8 0 3.251045 -0.680968 -0.153336 18 1 0 -0.046555 2.795537 0.588696 19 1 0 1.235538 -0.497674 1.795336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354180 0.000000 3 C 2.457005 1.458699 0.000000 4 C 2.862127 2.503352 1.459361 0.000000 5 C 2.437281 2.822771 2.496900 1.461098 0.000000 6 C 1.447994 2.429435 2.848551 2.458252 1.354262 7 H 4.615517 3.457329 2.171426 2.780407 4.220505 8 H 1.087669 2.138344 3.456637 3.948804 3.397264 9 H 2.135010 1.090638 2.182156 3.476057 3.913261 10 C 3.693367 2.456655 1.370563 2.462244 3.760834 11 C 4.228745 3.770175 2.471935 1.371862 2.459908 12 H 3.437630 3.911963 3.470616 2.183228 1.089254 13 H 2.179465 3.391928 3.937743 3.458435 2.136952 14 H 4.875218 4.644794 3.463936 2.149542 2.705842 15 O 4.562737 3.613093 2.602939 2.972209 4.138768 16 S 5.014199 4.359723 3.232780 2.890300 3.880229 17 O 6.347710 5.693953 4.444936 3.925415 4.913813 18 H 4.052892 2.710294 2.152232 3.451693 4.631891 19 H 4.934630 4.233075 2.797099 2.163431 3.444205 6 7 8 9 10 6 C 0.000000 7 H 4.925650 0.000000 8 H 2.180724 5.570498 0.000000 9 H 3.432841 3.719270 2.495358 0.000000 10 C 4.214592 1.083919 4.591062 2.660349 0.000000 11 C 3.695586 2.681884 5.314683 4.641308 2.882323 12 H 2.134635 4.923542 4.306827 5.002390 4.633340 13 H 1.090162 6.008925 2.463472 4.304889 5.303410 14 H 4.052119 3.710832 5.935089 5.590353 3.962535 15 O 4.783126 2.207321 5.468090 3.949415 2.077285 16 S 4.804725 2.985801 5.993574 4.963908 3.102329 17 O 6.000831 3.691266 7.358166 6.298970 4.146445 18 H 4.860733 1.811210 4.774974 2.462820 1.083784 19 H 4.604004 2.111838 6.016099 4.940017 2.706208 11 12 13 14 15 11 C 0.000000 12 H 2.663961 0.000000 13 H 4.592837 2.491506 0.000000 14 H 1.082599 2.453145 4.770873 0.000000 15 O 2.901330 4.784635 5.785004 3.730940 0.000000 16 S 2.349299 4.209551 5.700015 2.811368 1.453964 17 O 2.942600 5.010968 6.850927 3.058848 2.598252 18 H 3.949592 5.576223 5.923630 5.024598 2.489676 19 H 1.085072 3.700463 5.556050 1.792938 2.877068 16 17 18 19 16 S 0.000000 17 O 1.427879 0.000000 18 H 3.796224 4.848800 0.000000 19 H 2.521935 2.809482 3.734298 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010655 0.271998 -0.592759 2 6 0 -2.130312 1.197558 -0.143163 3 6 0 -0.885301 0.815319 0.513833 4 6 0 -0.584788 -0.606621 0.646180 5 6 0 -1.565924 -1.555246 0.124367 6 6 0 -2.719032 -1.139247 -0.451231 7 1 0 0.867423 1.592129 1.533448 8 1 0 -3.947641 0.553614 -1.067915 9 1 0 -2.327561 2.265115 -0.247600 10 6 0 0.043170 1.765358 0.851188 11 6 0 0.631399 -1.044830 1.105385 12 1 0 -1.337484 -2.614449 0.235625 13 1 0 -3.458253 -1.848422 -0.824161 14 1 0 0.889173 -2.096107 1.125141 15 8 0 1.459332 1.186481 -0.553980 16 16 0 1.984141 -0.168547 -0.603832 17 8 0 3.255160 -0.651012 -0.167280 18 1 0 -0.066172 2.804921 0.564935 19 1 0 1.246976 -0.469529 1.789107 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115168 0.6907876 0.5918950 ********************************************************************** 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 -- -1.16874 -1.10167 -1.08056 -1.01844 -0.99242 Alpha occ. eigenvalues -- -0.90567 -0.84890 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63685 -0.61353 -0.59375 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53151 -0.51862 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45780 -0.44368 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40140 -0.38038 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03881 -0.01314 0.02282 0.03063 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10090 0.13865 0.14012 0.15608 Alpha virt. eigenvalues -- 0.16550 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21237 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23447 0.27919 0.28859 Alpha virt. eigenvalues -- 0.29449 0.29983 0.33104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221154 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069759 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142611 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795466 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259802 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055097 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.852420 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845515 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856682 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089083 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543499 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839415 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858730 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823318 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638776 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801846 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633166 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852237 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821423 Mulliken charges: 1 1 C -0.221154 2 C -0.069759 3 C -0.142611 4 C 0.204534 5 C -0.259802 6 C -0.055097 7 H 0.147580 8 H 0.154485 9 H 0.143318 10 C -0.089083 11 C -0.543499 12 H 0.160585 13 H 0.141270 14 H 0.176682 15 O -0.638776 16 S 1.198154 17 O -0.633166 18 H 0.147763 19 H 0.178577 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066669 2 C 0.073559 3 C -0.142611 4 C 0.204534 5 C -0.099217 6 C 0.086173 10 C 0.206261 11 C -0.188241 15 O -0.638776 16 S 1.198154 17 O -0.633166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8199 Y= 0.5583 Z= -0.3808 Tot= 2.8997 N-N= 3.373131096590D+02 E-N=-6.031432660465D+02 KE=-3.430462230875D+01 1|1| IMPERIAL COLLEGE-CHWS-109|FTS|RPM6|ZDO|C8H8O2S1|MDE14|09-Dec-2016 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-3.0054155953,0.2939754306,-0.6 001126603|C,-2.1199303075,1.2094161245,-0.1400183435|C,-0.8809055225,0 .8128091983,0.5197721342|C,-0.5920678897,-0.6123381309,0.6433190445|C, -1.5781968869,-1.5495427893,0.1103974915|C,-2.7254261575,-1.1204733709 ,-0.4673482244|H,0.8731989672,1.5686489664,1.5526882961|H,-3.938030011 6,0.5862683658,-1.0774164969|H,-2.3083912604,2.2791957286,-0.237723096 1|C,0.053402076,1.7531479201,0.8680179121|C,0.6185890001,-1.0632834237 ,1.1047982962|H,-1.3585115375,-2.6112611249,0.2151203144|H,-3.46845569 43,-1.8211869872,-0.8486092288|H,0.8680812043,-2.11665631,1.1182099245 |O,1.4713341936,1.1731992191,-0.534922491|S,1.9857998129,-0.1855013906 ,-0.5920922584|O,3.2510450112,-0.6809676191,-0.1533362804|H,-0.0465546 055,2.7955372964,0.5886958969|H,1.2355382033,-0.4976741032,1.795335769 3||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=4.393e-009|RM SF=6.287e-006|Dipole=-1.107004,0.2293632,-0.1531774|PG=C01 [X(C8H8O2S1 )]||@ THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 15:11:07 2016. 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: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\unfrozen_tsberny_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0054155953,0.2939754306,-0.6001126603 C,0,-2.1199303075,1.2094161245,-0.1400183435 C,0,-0.8809055225,0.8128091983,0.5197721342 C,0,-0.5920678897,-0.6123381309,0.6433190445 C,0,-1.5781968869,-1.5495427893,0.1103974915 C,0,-2.7254261575,-1.1204733709,-0.4673482244 H,0,0.8731989672,1.5686489664,1.5526882961 H,0,-3.9380300116,0.5862683658,-1.0774164969 H,0,-2.3083912604,2.2791957286,-0.2377230961 C,0,0.053402076,1.7531479201,0.8680179121 C,0,0.6185890001,-1.0632834237,1.1047982962 H,0,-1.3585115375,-2.6112611249,0.2151203144 H,0,-3.4684556943,-1.8211869872,-0.8486092288 H,0,0.8680812043,-2.11665631,1.1182099245 O,0,1.4713341936,1.1731992191,-0.534922491 S,0,1.9857998129,-0.1855013906,-0.5920922584 O,0,3.2510450112,-0.6809676191,-0.1533362804 H,0,-0.0465546055,2.7955372964,0.5886958969 H,0,1.2355382033,-0.4976741032,1.7953357693 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3706 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3719 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3543 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0839 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.2073 calculate D2E/DX2 analytically ! ! R15 R(10,15) 2.0773 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0826 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.0851 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.454 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1828 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8775 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.9397 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.688 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.309 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9998 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1592 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4922 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.9025 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5124 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6107 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4949 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6091 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0029 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3783 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8244 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6463 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5293 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 124.0074 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 95.8638 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 122.1091 calculate D2E/DX2 analytically ! ! A22 A(7,10,18) 113.345 calculate D2E/DX2 analytically ! ! A23 A(15,10,18) 99.0569 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 121.8286 calculate D2E/DX2 analytically ! ! A25 A(4,11,19) 122.9904 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 111.6093 calculate D2E/DX2 analytically ! ! A27 A(7,15,16) 107.4867 calculate D2E/DX2 analytically ! ! A28 A(10,15,16) 121.9362 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 128.7345 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1719 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.4954 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.944 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3887 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2761 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7723 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.6125 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.339 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.6913 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.0961 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.9485 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.5437 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8033 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.1327 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -173.1755 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2395 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 165.1989 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -110.3707 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -5.8182 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -22.6065 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 61.8239 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 166.3764 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.5787 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.4595 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.5974 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 7.5218 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -174.6604 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 28.4531 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -1.9325 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -158.8189 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1542 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.8961 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.9862 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.0641 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,16) -56.6606 calculate D2E/DX2 analytically ! ! D36 D(18,10,15,16) 179.46 calculate D2E/DX2 analytically ! ! D37 D(7,15,16,17) -76.2887 calculate D2E/DX2 analytically ! ! D38 D(10,15,16,17) -104.2729 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.005416 0.293975 -0.600113 2 6 0 -2.119930 1.209416 -0.140018 3 6 0 -0.880906 0.812809 0.519772 4 6 0 -0.592068 -0.612338 0.643319 5 6 0 -1.578197 -1.549543 0.110397 6 6 0 -2.725426 -1.120473 -0.467348 7 1 0 0.873199 1.568649 1.552688 8 1 0 -3.938030 0.586268 -1.077416 9 1 0 -2.308391 2.279196 -0.237723 10 6 0 0.053402 1.753148 0.868018 11 6 0 0.618589 -1.063283 1.104798 12 1 0 -1.358512 -2.611261 0.215120 13 1 0 -3.468456 -1.821187 -0.848609 14 1 0 0.868081 -2.116656 1.118210 15 8 0 1.471334 1.173199 -0.534922 16 16 0 1.985800 -0.185501 -0.592092 17 8 0 3.251045 -0.680968 -0.153336 18 1 0 -0.046555 2.795537 0.588696 19 1 0 1.235538 -0.497674 1.795336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354180 0.000000 3 C 2.457005 1.458699 0.000000 4 C 2.862127 2.503352 1.459361 0.000000 5 C 2.437281 2.822771 2.496900 1.461098 0.000000 6 C 1.447994 2.429435 2.848551 2.458252 1.354262 7 H 4.615517 3.457329 2.171426 2.780407 4.220505 8 H 1.087669 2.138344 3.456637 3.948804 3.397264 9 H 2.135010 1.090638 2.182156 3.476057 3.913261 10 C 3.693367 2.456655 1.370563 2.462244 3.760834 11 C 4.228745 3.770175 2.471935 1.371862 2.459908 12 H 3.437630 3.911963 3.470616 2.183228 1.089254 13 H 2.179465 3.391928 3.937743 3.458435 2.136952 14 H 4.875218 4.644794 3.463936 2.149542 2.705842 15 O 4.562737 3.613093 2.602939 2.972209 4.138768 16 S 5.014199 4.359723 3.232780 2.890300 3.880229 17 O 6.347710 5.693953 4.444936 3.925415 4.913813 18 H 4.052892 2.710294 2.152232 3.451693 4.631891 19 H 4.934630 4.233075 2.797099 2.163431 3.444205 6 7 8 9 10 6 C 0.000000 7 H 4.925650 0.000000 8 H 2.180724 5.570498 0.000000 9 H 3.432841 3.719270 2.495358 0.000000 10 C 4.214592 1.083919 4.591062 2.660349 0.000000 11 C 3.695586 2.681884 5.314683 4.641308 2.882323 12 H 2.134635 4.923542 4.306827 5.002390 4.633340 13 H 1.090162 6.008925 2.463472 4.304889 5.303410 14 H 4.052119 3.710832 5.935089 5.590353 3.962535 15 O 4.783126 2.207321 5.468090 3.949415 2.077285 16 S 4.804725 2.985801 5.993574 4.963908 3.102329 17 O 6.000831 3.691266 7.358166 6.298970 4.146445 18 H 4.860733 1.811210 4.774974 2.462820 1.083784 19 H 4.604004 2.111838 6.016099 4.940017 2.706208 11 12 13 14 15 11 C 0.000000 12 H 2.663961 0.000000 13 H 4.592837 2.491506 0.000000 14 H 1.082599 2.453145 4.770873 0.000000 15 O 2.901330 4.784635 5.785004 3.730940 0.000000 16 S 2.349299 4.209551 5.700015 2.811368 1.453964 17 O 2.942600 5.010968 6.850927 3.058848 2.598252 18 H 3.949592 5.576223 5.923630 5.024598 2.489676 19 H 1.085072 3.700463 5.556050 1.792938 2.877068 16 17 18 19 16 S 0.000000 17 O 1.427879 0.000000 18 H 3.796224 4.848800 0.000000 19 H 2.521935 2.809482 3.734298 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010655 0.271998 -0.592759 2 6 0 -2.130312 1.197558 -0.143163 3 6 0 -0.885301 0.815319 0.513833 4 6 0 -0.584788 -0.606621 0.646180 5 6 0 -1.565924 -1.555246 0.124367 6 6 0 -2.719032 -1.139247 -0.451231 7 1 0 0.867423 1.592129 1.533448 8 1 0 -3.947641 0.553614 -1.067915 9 1 0 -2.327561 2.265115 -0.247600 10 6 0 0.043170 1.765358 0.851188 11 6 0 0.631399 -1.044830 1.105385 12 1 0 -1.337484 -2.614449 0.235625 13 1 0 -3.458253 -1.848422 -0.824161 14 1 0 0.889173 -2.096107 1.125141 15 8 0 1.459332 1.186481 -0.553980 16 16 0 1.984141 -0.168547 -0.603832 17 8 0 3.255160 -0.651012 -0.167280 18 1 0 -0.066172 2.804921 0.564935 19 1 0 1.246976 -0.469529 1.789107 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115168 0.6907876 0.5918950 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 337.3131096590 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: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\unfrozen_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372776810531E-02 A.U. after 2 cycles NFock= 1 Conv=0.88D-09 -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 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=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.45D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.49D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16874 -1.10167 -1.08056 -1.01844 -0.99242 Alpha occ. eigenvalues -- -0.90567 -0.84890 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63685 -0.61353 -0.59375 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53151 -0.51862 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45780 -0.44368 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40140 -0.38038 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03881 -0.01314 0.02282 0.03063 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10090 0.13865 0.14012 0.15608 Alpha virt. eigenvalues -- 0.16550 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21237 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23447 0.27919 0.28859 Alpha virt. eigenvalues -- 0.29449 0.29983 0.33104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221154 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069759 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142611 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795466 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259802 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055097 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.852420 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845515 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856682 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089083 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543499 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839415 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858730 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823318 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638776 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801846 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633166 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852237 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821423 Mulliken charges: 1 1 C -0.221154 2 C -0.069759 3 C -0.142611 4 C 0.204534 5 C -0.259802 6 C -0.055097 7 H 0.147580 8 H 0.154485 9 H 0.143318 10 C -0.089083 11 C -0.543499 12 H 0.160585 13 H 0.141270 14 H 0.176682 15 O -0.638776 16 S 1.198154 17 O -0.633166 18 H 0.147763 19 H 0.178577 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066669 2 C 0.073559 3 C -0.142611 4 C 0.204534 5 C -0.099217 6 C 0.086173 10 C 0.206261 11 C -0.188241 15 O -0.638776 16 S 1.198154 17 O -0.633166 APT charges: 1 1 C -0.439046 2 C 0.039240 3 C -0.430267 4 C 0.488999 5 C -0.407815 6 C 0.118616 7 H 0.129390 8 H 0.201008 9 H 0.161250 10 C 0.039559 11 C -0.885597 12 H 0.183928 13 H 0.172895 14 H 0.227700 15 O -0.536355 16 S 1.399837 17 O -0.835891 18 H 0.185725 19 H 0.186809 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.238038 2 C 0.200490 3 C -0.430267 4 C 0.488999 5 C -0.223888 6 C 0.291511 10 C 0.354673 11 C -0.471088 15 O -0.536355 16 S 1.399837 17 O -0.835891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8199 Y= 0.5583 Z= -0.3808 Tot= 2.8997 N-N= 3.373131096590D+02 E-N=-6.031432660511D+02 KE=-3.430462230766D+01 Exact polarizability: 159.991 -11.117 117.251 17.452 0.061 47.189 Approx polarizability: 127.281 -14.941 106.594 18.810 -1.835 37.926 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 --- -351.9240 -0.6512 -0.3228 -0.0347 0.9156 1.3436 Low frequencies --- 2.2128 66.1366 96.0229 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2933202 37.4004899 41.2697673 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 -- -351.9240 66.1366 96.0229 Red. masses -- 7.2580 7.5113 5.8429 Frc consts -- 0.5296 0.0194 0.0317 IR Inten -- 33.3665 3.0361 0.9218 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.16 0.06 0.21 0.11 0.02 -0.03 2 6 0.05 -0.01 0.01 -0.10 0.03 0.16 -0.01 0.03 0.17 3 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 0.02 0.04 0.13 4 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 0.06 0.05 0.09 5 6 0.02 0.02 0.02 -0.04 0.01 -0.14 0.18 0.04 -0.12 6 6 -0.01 0.02 0.01 -0.11 0.05 0.03 0.22 0.02 -0.22 7 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 0.12 0.07 -0.06 8 1 0.00 0.03 0.05 -0.23 0.09 0.38 0.11 0.00 -0.04 9 1 0.05 -0.01 0.02 -0.12 0.04 0.27 -0.11 0.03 0.33 10 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 0.04 0.05 0.03 11 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 0.04 0.07 0.15 12 1 0.00 0.02 0.03 0.00 0.01 -0.29 0.24 0.04 -0.21 13 1 0.00 0.00 0.03 -0.14 0.08 0.04 0.34 0.01 -0.43 14 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 0.06 0.07 0.18 15 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 -0.18 -0.11 -0.16 16 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 -0.13 -0.10 0.00 17 8 -0.02 0.05 0.02 0.12 0.22 0.34 -0.09 0.04 0.03 18 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 0.01 0.05 0.02 19 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 0.01 0.09 0.17 4 5 6 A A A Frequencies -- 107.7801 158.3446 218.2481 Red. masses -- 5.0038 13.1301 5.5461 Frc consts -- 0.0342 0.1940 0.1556 IR Inten -- 3.9433 6.9490 38.8689 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.07 -0.16 -0.09 0.05 -0.04 -0.03 0.02 0.10 2 6 0.17 0.01 -0.11 -0.11 0.04 0.02 0.06 -0.03 0.03 3 6 0.06 -0.06 0.06 -0.11 0.03 0.01 0.09 -0.09 -0.07 4 6 -0.03 -0.08 0.08 -0.10 0.04 0.05 -0.05 -0.10 0.06 5 6 -0.13 -0.02 0.16 -0.07 0.05 -0.03 -0.03 -0.05 -0.09 6 6 -0.04 0.05 0.04 -0.05 0.05 -0.08 -0.02 0.01 -0.06 7 1 0.06 -0.16 0.12 -0.11 0.06 0.00 0.12 -0.06 -0.13 8 1 0.24 0.12 -0.33 -0.08 0.04 -0.04 -0.08 0.08 0.25 9 1 0.29 0.02 -0.22 -0.12 0.04 0.06 0.09 -0.02 0.07 10 6 0.07 -0.10 0.12 -0.07 0.03 -0.05 0.18 -0.11 -0.22 11 6 -0.03 -0.14 0.02 -0.11 0.04 0.13 -0.18 -0.13 0.32 12 1 -0.27 -0.04 0.32 -0.07 0.05 -0.05 -0.02 -0.06 -0.21 13 1 -0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 0.05 -0.16 14 1 -0.07 -0.15 -0.02 -0.16 0.04 0.20 -0.18 -0.13 0.37 15 8 -0.16 -0.04 -0.10 -0.12 -0.22 0.12 0.04 0.13 -0.09 16 16 -0.03 0.01 -0.06 0.11 -0.14 0.18 -0.01 0.13 0.06 17 8 0.03 0.25 0.04 0.47 0.23 -0.49 -0.04 0.00 -0.08 18 1 0.11 -0.09 0.17 -0.04 0.01 -0.14 0.22 -0.13 -0.33 19 1 0.06 -0.17 -0.05 -0.17 0.08 0.15 -0.15 -0.08 0.22 7 8 9 A A A Frequencies -- 239.2908 291.8569 303.9813 Red. masses -- 3.7031 10.5350 10.9108 Frc consts -- 0.1249 0.5287 0.5940 IR Inten -- 8.3108 42.1260 109.5280 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 2 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 3 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 4 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 5 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 6 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 7 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 0.14 0.14 -0.24 8 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 9 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 10 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 11 6 0.00 0.00 -0.08 -0.09 0.06 0.19 0.05 -0.12 -0.18 12 1 -0.22 0.00 0.38 0.04 0.00 -0.05 -0.10 -0.03 0.16 13 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 14 1 0.00 0.00 -0.16 -0.11 0.08 0.44 -0.03 -0.15 -0.34 15 8 0.05 0.03 -0.01 0.26 0.00 0.39 0.47 0.19 -0.20 16 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 0.20 17 8 0.02 -0.06 0.03 0.00 0.31 0.11 0.01 0.23 -0.09 18 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 19 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 10 11 12 A A A Frequencies -- 348.0720 419.6619 436.5652 Red. masses -- 2.7377 2.6539 2.5804 Frc consts -- 0.1954 0.2754 0.2898 IR Inten -- 15.5932 4.4567 8.3165 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 -0.03 -0.10 0.08 -0.07 0.05 0.13 2 6 0.04 -0.01 0.00 -0.04 0.01 -0.08 0.06 0.01 -0.05 3 6 0.06 0.02 0.02 0.00 0.15 -0.06 0.08 -0.07 -0.14 4 6 0.05 0.01 0.04 -0.06 0.15 0.03 0.03 -0.07 0.01 5 6 0.03 0.03 0.00 0.03 0.04 0.07 -0.08 -0.02 0.13 6 6 0.03 0.01 0.01 0.07 -0.09 -0.06 0.08 0.05 -0.15 7 1 -0.06 0.48 -0.10 0.04 -0.28 0.13 -0.11 0.07 0.06 8 1 0.01 0.01 0.05 -0.14 -0.16 0.24 -0.24 0.07 0.47 9 1 0.05 -0.01 -0.03 -0.13 -0.02 -0.16 0.08 0.02 0.02 10 6 -0.10 0.21 -0.11 0.13 -0.01 0.09 -0.09 0.01 0.03 11 6 -0.03 -0.24 -0.01 -0.11 -0.08 -0.06 0.08 0.03 -0.02 12 1 0.04 0.03 -0.03 0.12 0.06 0.14 -0.23 -0.04 0.29 13 1 0.04 0.00 0.00 0.20 -0.14 -0.22 0.21 0.07 -0.48 14 1 -0.21 -0.29 -0.20 -0.34 -0.14 -0.22 0.13 0.04 0.13 15 8 -0.05 -0.04 0.09 -0.01 0.00 -0.03 -0.02 -0.01 0.00 16 16 0.00 0.01 -0.02 0.00 0.01 0.01 -0.01 0.00 0.01 17 8 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 18 1 -0.29 0.14 -0.30 0.36 0.04 0.22 -0.20 0.02 0.09 19 1 0.14 -0.46 0.00 0.06 -0.31 -0.04 0.08 0.15 -0.11 13 14 15 A A A Frequencies -- 448.2708 489.4056 558.2178 Red. masses -- 2.8238 4.8023 6.7800 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6127 0.5116 1.3806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 0.24 0.08 0.12 2 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 -0.03 0.35 -0.02 3 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 -0.16 -0.02 -0.06 4 6 -0.09 -0.02 0.22 0.18 0.02 0.08 -0.15 -0.05 -0.05 5 6 0.02 0.02 -0.06 0.13 0.14 0.06 0.12 -0.33 0.05 6 6 0.00 0.02 -0.02 0.12 0.16 0.08 0.25 0.04 0.13 7 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 -0.14 -0.10 -0.08 8 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 0.18 -0.17 0.07 9 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 -0.01 0.33 -0.05 10 6 -0.03 -0.03 -0.02 -0.08 -0.20 -0.04 -0.12 -0.08 -0.09 11 6 0.05 0.04 -0.07 0.14 -0.15 0.09 -0.15 0.00 -0.09 12 1 0.16 0.01 -0.39 0.03 0.11 0.03 0.13 -0.31 0.00 13 1 0.11 0.02 -0.24 0.18 0.03 0.17 0.10 0.22 0.05 14 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 -0.13 0.00 -0.11 15 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 -0.01 0.01 16 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 17 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 18 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 -0.07 -0.09 -0.12 19 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 -0.15 0.01 -0.10 16 17 18 A A A Frequencies -- 707.6055 712.6997 747.4393 Red. masses -- 1.4288 1.7162 1.1259 Frc consts -- 0.4215 0.5136 0.3706 IR Inten -- 21.3229 0.7605 7.5314 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 2 6 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 3 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 -0.02 0.01 0.05 4 6 -0.05 -0.01 0.10 -0.07 -0.01 0.16 0.03 0.00 -0.05 5 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 6 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 7 1 -0.40 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 8 1 -0.02 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 9 1 -0.17 0.00 0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 10 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 11 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 12 1 0.05 -0.01 -0.13 0.23 -0.01 -0.49 0.04 0.01 -0.08 13 1 -0.08 0.01 0.14 0.06 0.01 -0.13 0.05 0.00 -0.09 14 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 15 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 19 1 0.02 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 19 20 21 A A A Frequencies -- 813.7829 822.3799 855.4639 Red. masses -- 1.2853 5.2341 2.8849 Frc consts -- 0.5015 2.0856 1.2439 IR Inten -- 51.6935 5.3720 28.7226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 2 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 3 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 4 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 5 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 6 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 7 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 8 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 9 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 10 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 11 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 12 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 13 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 14 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 15 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 16 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 18 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 19 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 22 23 24 A A A Frequencies -- 893.3150 897.8400 945.4919 Red. masses -- 4.4594 1.5998 1.5381 Frc consts -- 2.0967 0.7598 0.8101 IR Inten -- 84.2734 16.2469 6.2985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.07 0.04 0.00 -0.06 0.04 -0.02 0.00 2 6 -0.06 0.09 -0.07 0.04 0.00 -0.07 0.03 -0.04 0.05 3 6 -0.04 0.06 0.05 -0.03 0.00 0.06 -0.02 0.00 -0.01 4 6 0.02 -0.05 0.00 0.04 0.01 -0.08 -0.03 -0.02 0.02 5 6 -0.06 -0.12 0.03 -0.04 0.04 0.11 0.02 0.10 0.03 6 6 -0.04 -0.01 0.00 -0.03 0.00 0.07 0.03 0.02 -0.01 7 1 -0.05 0.10 0.16 0.08 0.04 -0.08 -0.17 -0.38 0.02 8 1 -0.21 -0.10 0.26 -0.16 -0.01 0.32 0.01 0.03 0.11 9 1 -0.25 0.07 0.09 -0.22 0.00 0.42 0.10 -0.04 -0.12 10 6 0.06 0.11 0.02 0.00 -0.03 0.00 -0.06 0.04 -0.06 11 6 0.10 -0.08 0.04 -0.02 -0.01 0.00 -0.05 -0.11 -0.05 12 1 0.02 -0.13 -0.33 0.31 0.04 -0.53 0.08 0.09 -0.02 13 1 -0.08 0.06 -0.08 0.20 -0.03 -0.33 0.02 -0.06 0.18 14 1 0.03 -0.09 0.35 0.10 0.02 -0.02 0.42 0.05 0.18 15 8 -0.10 0.29 -0.03 0.02 -0.05 0.01 -0.01 0.02 0.00 16 16 -0.01 -0.09 -0.05 0.00 0.02 0.01 0.00 -0.01 0.00 17 8 0.19 -0.09 0.06 -0.04 0.02 -0.01 0.01 -0.01 0.00 18 1 -0.05 0.17 0.30 -0.03 -0.06 -0.10 0.24 0.12 0.20 19 1 -0.14 -0.12 0.31 -0.15 0.07 0.06 -0.46 0.40 -0.05 25 26 27 A A A Frequencies -- 955.6485 962.5828 985.6925 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0112 1.4692 3.7736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 0.06 0.00 -0.12 2 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 -0.04 0.01 0.07 3 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 0.01 0.00 -0.02 4 6 -0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 0.02 5 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 0.05 0.01 -0.09 6 6 0.00 -0.02 0.01 -0.03 0.02 0.07 -0.07 0.00 0.14 7 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 0.01 0.05 0.02 8 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 -0.23 -0.02 0.43 9 1 -0.21 0.06 0.17 -0.23 -0.03 0.55 0.13 0.01 -0.28 10 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 0.01 -0.01 0.01 11 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 -0.01 0.00 12 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 -0.18 0.01 0.38 13 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 0.30 -0.01 -0.57 14 1 0.31 0.04 0.12 -0.04 -0.01 0.00 0.06 0.01 -0.02 15 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 18 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 -0.04 -0.01 -0.01 19 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 0.01 0.05 -0.07 28 29 30 A A A Frequencies -- 1040.5013 1058.0479 1106.3776 Red. masses -- 1.3833 1.2669 1.7928 Frc consts -- 0.8824 0.8356 1.2930 IR Inten -- 122.5300 19.8726 4.0093 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 0.13 -0.05 2 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.01 0.06 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.04 0.02 -0.03 0.01 4 6 -0.02 0.00 0.04 0.00 0.00 -0.01 0.01 0.04 0.01 5 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.06 0.01 6 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.16 -0.02 7 1 -0.07 0.02 0.10 -0.43 0.16 0.56 -0.02 -0.05 -0.01 8 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 -0.04 0.34 -0.02 9 1 -0.04 0.01 0.01 -0.03 0.01 0.02 0.49 0.18 0.27 10 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 -0.01 0.01 -0.01 11 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 -0.02 -0.01 12 1 -0.07 -0.02 0.07 0.01 0.00 0.01 0.53 0.07 0.28 13 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 0.07 -0.29 0.03 14 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 0.05 0.00 0.05 15 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 16 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 0.01 0.00 0.00 18 1 -0.06 0.04 0.11 -0.38 0.10 0.47 0.05 0.02 0.02 19 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 -0.06 0.02 0.02 31 32 33 A A A Frequencies -- 1166.9240 1178.4960 1194.4477 Red. masses -- 1.3701 11.5314 1.0587 Frc consts -- 1.0993 9.4360 0.8899 IR Inten -- 12.0107 266.7889 1.8216 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.01 0.00 0.04 0.00 0.01 0.01 0.01 3 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 -0.03 0.03 -0.01 4 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 5 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.02 0.00 0.01 6 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 0.04 0.01 8 1 0.13 0.53 0.07 -0.05 -0.21 -0.03 0.14 0.63 0.08 9 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 -0.27 -0.05 -0.14 10 6 0.00 -0.05 0.01 -0.04 0.05 0.06 0.01 0.00 0.00 11 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 12 1 0.29 0.02 0.15 -0.11 -0.02 -0.07 -0.24 -0.08 -0.12 13 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 0.36 -0.48 0.18 14 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 -0.02 -0.01 0.00 15 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 16 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 17 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 18 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 -0.03 0.00 -0.01 19 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 0.03 -0.03 0.01 34 35 36 A A A Frequencies -- 1271.4466 1301.9382 1322.5832 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2604 1.1462 1.2398 IR Inten -- 1.0046 27.1032 23.0376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 2 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 3 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 4 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 5 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 6 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 7 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 8 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 9 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 10 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 11 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 12 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 13 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 14 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 19 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 37 38 39 A A A Frequencies -- 1359.6852 1382.1781 1448.1282 Red. masses -- 1.9051 1.9548 6.5213 Frc consts -- 2.0752 2.2002 8.0574 IR Inten -- 7.2007 14.5534 16.7361 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.01 -0.04 0.14 -0.02 -0.07 0.18 -0.03 2 6 0.10 -0.06 0.05 0.05 0.02 0.03 0.22 -0.06 0.12 3 6 -0.08 0.06 -0.05 0.07 -0.07 0.03 -0.25 0.28 -0.12 4 6 0.04 0.09 0.03 0.04 0.09 0.02 -0.11 -0.35 -0.06 5 6 -0.08 -0.09 -0.04 0.06 0.01 0.03 0.18 0.15 0.09 6 6 -0.04 0.07 -0.02 0.01 -0.14 0.01 0.00 -0.19 0.00 7 1 0.06 0.45 -0.02 -0.01 0.20 -0.02 0.02 0.12 0.02 8 1 -0.08 -0.42 -0.04 -0.09 -0.15 -0.05 -0.15 -0.39 -0.08 9 1 -0.13 -0.09 -0.06 -0.48 -0.10 -0.25 -0.02 -0.05 -0.02 10 6 -0.04 -0.07 -0.01 -0.06 -0.05 -0.03 0.05 -0.01 0.02 11 6 0.06 -0.04 0.02 -0.08 0.02 -0.04 0.05 0.02 0.03 12 1 0.21 0.01 0.11 -0.45 -0.13 -0.22 -0.07 0.02 -0.04 13 1 0.28 -0.36 0.14 -0.14 0.09 -0.07 -0.29 0.25 -0.14 14 1 -0.11 -0.07 -0.09 0.24 0.10 0.15 -0.22 -0.09 -0.10 15 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.27 0.03 0.20 0.29 0.03 0.17 -0.22 -0.02 -0.09 19 1 -0.13 0.23 -0.02 0.04 -0.17 0.03 0.06 -0.04 0.00 40 41 42 A A A Frequencies -- 1572.6318 1651.0115 1658.7565 Red. masses -- 8.3336 9.6258 9.8554 Frc consts -- 12.1433 15.4593 15.9768 IR Inten -- 140.3456 98.5258 18.1064 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 2 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 3 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 4 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 5 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 6 6 0.10 -0.04 0.05 -0.04 0.00 -0.02 0.35 -0.24 0.17 7 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 8 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 9 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 10 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 11 6 -0.20 0.14 -0.14 -0.32 0.12 -0.14 0.18 -0.06 0.08 12 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 13 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 14 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 15 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 16 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 19 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 43 44 45 A A A Frequencies -- 1734.2512 2707.7453 2709.9184 Red. masses -- 9.6142 1.0962 1.0939 Frc consts -- 17.0367 4.7355 4.7331 IR Inten -- 48.7031 34.7902 63.6214 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.01 0.59 -0.08 0.49 -0.08 0.01 -0.07 8 1 0.09 -0.25 0.04 0.01 0.00 0.01 0.00 0.00 0.00 9 1 0.11 -0.14 0.05 -0.01 0.05 0.00 0.00 0.00 0.00 10 6 -0.01 -0.02 -0.01 -0.05 0.05 -0.05 0.01 -0.01 0.01 11 6 0.02 -0.01 0.01 0.00 0.01 0.01 0.03 0.07 0.04 12 1 -0.04 -0.18 -0.02 0.00 0.01 0.00 -0.01 0.05 -0.01 13 1 0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 14 1 0.00 -0.02 0.00 0.02 -0.08 0.00 0.16 -0.52 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.00 0.03 -0.59 0.14 0.00 0.09 -0.02 19 1 0.02 -0.01 -0.01 -0.07 -0.06 -0.07 -0.49 -0.40 -0.53 46 47 48 A A A Frequencies -- 2743.8991 2746.8381 2756.4967 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7558 4.7993 IR Inten -- 62.5539 50.1949 71.7158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 2 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 6 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 7 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 8 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 9 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 12 1 -0.07 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 13 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 14 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 19 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 49 50 51 A A A Frequencies -- 2761.2064 2765.5636 2775.9904 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7461 4.8426 4.7895 IR Inten -- 225.1418 209.6145 111.9202 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 7 1 -0.44 0.10 -0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 8 1 -0.18 0.05 -0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 9 1 -0.01 0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 10 6 0.03 0.05 0.01 0.01 0.01 0.00 0.01 0.01 0.00 11 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 12 1 0.04 -0.19 0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 13 1 -0.13 -0.13 -0.07 0.22 0.21 0.11 0.08 0.08 0.04 14 1 0.03 -0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.70 0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 19 1 0.03 0.03 0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.204142612.584823049.09012 X 0.99981 0.00227 0.01922 Y -0.00237 0.99999 0.00494 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.03315 0.02841 Rotational constants (GHZ): 2.01152 0.69079 0.59190 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.1 (Joules/Mol) 82.76772 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.16 138.16 155.07 227.82 314.01 (Kelvin) 344.29 419.92 437.36 500.80 603.80 628.12 644.96 704.14 803.15 1018.09 1025.41 1075.40 1170.85 1183.22 1230.82 1285.28 1291.79 1360.35 1374.96 1384.94 1418.19 1497.05 1522.29 1591.83 1678.94 1695.59 1718.54 1829.33 1873.20 1902.90 1956.28 1988.64 2083.53 2262.66 2375.43 2386.58 2495.20 3895.84 3898.96 3947.85 3952.08 3965.98 3972.76 3979.02 3994.03 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.477 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.864 Vibration 1 0.598 1.970 4.265 Vibration 2 0.603 1.952 3.533 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.974 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.390 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856556D-44 -44.067244 -101.468580 Total V=0 0.399798D+17 16.601841 38.227151 Vib (Bot) 0.104551D-57 -57.980671 -133.505428 Vib (Bot) 1 0.312003D+01 0.494159 1.137842 Vib (Bot) 2 0.213889D+01 0.330189 0.760288 Vib (Bot) 3 0.190116D+01 0.279019 0.642465 Vib (Bot) 4 0.127739D+01 0.106324 0.244820 Vib (Bot) 5 0.906988D+00 -0.042398 -0.097626 Vib (Bot) 6 0.819689D+00 -0.086351 -0.198830 Vib (Bot) 7 0.654565D+00 -0.184047 -0.423785 Vib (Bot) 8 0.624211D+00 -0.204669 -0.471267 Vib (Bot) 9 0.530723D+00 -0.275132 -0.633514 Vib (Bot) 10 0.418515D+00 -0.378289 -0.871043 Vib (Bot) 11 0.397060D+00 -0.401143 -0.923667 Vib (Bot) 12 0.383089D+00 -0.416700 -0.959487 Vib (Bot) 13 0.338966D+00 -0.469844 -1.081855 Vib (Bot) 14 0.278909D+00 -0.554537 -1.276869 Vib (V=0) 0.487994D+03 2.688414 6.190302 Vib (V=0) 1 0.365984D+01 0.563462 1.297419 Vib (V=0) 2 0.269656D+01 0.430809 0.991975 Vib (V=0) 3 0.246581D+01 0.391960 0.902521 Vib (V=0) 4 0.187176D+01 0.272250 0.626880 Vib (V=0) 5 0.153568D+01 0.186300 0.428972 Vib (V=0) 6 0.146015D+01 0.164398 0.378540 Vib (V=0) 7 0.132368D+01 0.121784 0.280419 Vib (V=0) 8 0.129977D+01 0.113868 0.262191 Vib (V=0) 9 0.122916D+01 0.089607 0.206327 Vib (V=0) 10 0.115204D+01 0.061467 0.141533 Vib (V=0) 11 0.113848D+01 0.056325 0.129694 Vib (V=0) 12 0.112989D+01 0.053035 0.122117 Vib (V=0) 13 0.110407D+01 0.042996 0.099001 Vib (V=0) 14 0.107253D+01 0.030409 0.070020 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.957001D+06 5.980912 13.771560 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000072 0.000001011 0.000000123 2 6 0.000000102 -0.000000423 -0.000002695 3 6 -0.000000872 0.000006958 0.000004118 4 6 0.000015619 -0.000000510 -0.000009016 5 6 -0.000002211 -0.000001120 -0.000002552 6 6 0.000000786 -0.000001132 0.000000272 7 1 0.000001656 0.000000014 -0.000003115 8 1 0.000000080 -0.000000086 -0.000000151 9 1 0.000000083 -0.000000002 -0.000000106 10 6 0.000004751 -0.000002818 -0.000007262 11 6 -0.000002286 0.000003186 0.000008080 12 1 0.000000145 0.000000090 0.000000250 13 1 -0.000000098 0.000000131 0.000000123 14 1 0.000008042 0.000008065 -0.000010426 15 8 -0.000009745 -0.000001736 0.000014447 16 16 -0.000015994 -0.000010458 0.000022481 17 8 -0.000006784 -0.000000437 -0.000001342 18 1 0.000000061 -0.000001564 -0.000000974 19 1 0.000006594 0.000000829 -0.000012255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022481 RMS 0.000006287 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096182 RMS 0.000020096 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 --- -0.04674 0.00554 0.00702 0.00865 0.01086 Eigenvalues --- 0.01497 0.01725 0.01967 0.02277 0.02299 Eigenvalues --- 0.02521 0.02689 0.02820 0.03043 0.03253 Eigenvalues --- 0.03493 0.06192 0.07602 0.07984 0.08865 Eigenvalues --- 0.09862 0.10364 0.10810 0.10943 0.11154 Eigenvalues --- 0.11249 0.13812 0.14801 0.14983 0.16397 Eigenvalues --- 0.19368 0.22336 0.25539 0.26235 0.26445 Eigenvalues --- 0.26657 0.27210 0.27428 0.27738 0.28040 Eigenvalues --- 0.30864 0.40266 0.41083 0.43433 0.45176 Eigenvalues --- 0.49205 0.62178 0.64060 0.67292 0.70974 Eigenvalues --- 0.92204 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D30 D17 1 0.69477 -0.31197 0.28423 -0.25508 0.24047 R14 R19 A29 R9 R7 1 0.16520 -0.16059 0.14735 -0.12481 -0.11202 Angle between quadratic step and forces= 83.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027145 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55903 0.00000 0.00000 -0.00001 -0.00001 2.55901 R2 2.73631 0.00001 0.00000 0.00002 0.00002 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75654 0.00000 0.00000 0.00003 0.00003 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75779 -0.00001 0.00000 0.00005 0.00005 2.75785 R7 2.58999 -0.00002 0.00000 -0.00006 -0.00006 2.58993 R8 2.76108 0.00000 0.00000 0.00002 0.00002 2.76110 R9 2.59244 0.00000 0.00000 -0.00004 -0.00004 2.59240 R10 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04831 -0.00001 0.00000 -0.00001 -0.00001 2.04830 R14 4.17123 0.00000 0.00000 -0.00012 -0.00012 4.17112 R15 3.92550 -0.00004 0.00000 0.00052 0.00052 3.92602 R16 2.04805 0.00000 0.00000 -0.00001 -0.00001 2.04805 R17 2.04582 -0.00001 0.00000 -0.00001 -0.00001 2.04580 R18 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R19 2.74759 0.00000 0.00000 -0.00006 -0.00006 2.74753 R20 2.69830 -0.00001 0.00000 -0.00002 -0.00002 2.69828 A1 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A2 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05843 A4 2.12386 -0.00001 0.00000 0.00001 0.00001 2.12387 A5 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A7 2.06227 0.00001 0.00000 -0.00002 -0.00002 2.06225 A8 2.10298 0.00004 0.00000 0.00000 0.00000 2.10299 A9 2.11015 -0.00005 0.00000 0.00001 0.00001 2.11016 A10 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12251 -0.00002 0.00000 0.00001 0.00001 2.12252 A12 2.10303 0.00002 0.00000 -0.00001 -0.00001 2.10303 A13 2.12248 -0.00001 0.00000 0.00001 0.00001 2.12249 A14 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04207 A15 2.11845 0.00000 0.00000 0.00001 0.00001 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A18 2.12109 0.00000 0.00000 0.00001 0.00001 2.12109 A19 2.16434 0.00000 0.00000 0.00004 0.00004 2.16438 A20 1.67314 -0.00010 0.00000 -0.00009 -0.00009 1.67305 A21 2.13121 0.00001 0.00000 0.00001 0.00001 2.13122 A22 1.97824 -0.00001 0.00000 -0.00002 -0.00002 1.97823 A23 1.72887 0.00006 0.00000 0.00016 0.00016 1.72903 A24 2.12631 0.00001 0.00000 0.00007 0.00007 2.12638 A25 2.14659 0.00000 0.00000 0.00006 0.00006 2.14664 A26 1.94795 0.00000 0.00000 0.00003 0.00003 1.94797 A27 1.87600 -0.00004 0.00000 0.00024 0.00024 1.87624 A28 2.12819 -0.00006 0.00000 0.00004 0.00004 2.12823 A29 2.24684 0.00001 0.00000 0.00013 0.00013 2.24697 D1 -0.02045 0.00000 0.00000 0.00003 0.00003 -0.02043 D2 3.13279 0.00000 0.00000 0.00002 0.00002 3.13280 D3 3.12316 0.00000 0.00000 0.00002 0.00002 3.12319 D4 -0.00678 0.00000 0.00000 0.00001 0.00001 -0.00677 D5 -0.00482 0.00000 0.00000 -0.00002 -0.00002 -0.00484 D6 3.13762 0.00000 0.00000 -0.00003 -0.00003 3.13759 D7 3.13483 0.00000 0.00000 -0.00002 -0.00002 3.13481 D8 -0.00592 0.00000 0.00000 -0.00003 -0.00003 -0.00595 D9 0.02952 0.00001 0.00000 0.00001 0.00001 0.02953 D10 3.03855 -0.00001 0.00000 -0.00003 -0.00003 3.03852 D11 -3.12324 0.00001 0.00000 0.00002 0.00002 -3.12322 D12 -0.11421 -0.00001 0.00000 -0.00002 -0.00002 -0.11423 D13 -0.01402 -0.00001 0.00000 -0.00005 -0.00005 -0.01407 D14 3.00428 -0.00002 0.00000 -0.00002 -0.00002 3.00427 D15 -3.02248 0.00000 0.00000 -0.00001 -0.00001 -3.02249 D16 -0.00418 -0.00001 0.00000 0.00003 0.00003 -0.00415 D17 2.88327 0.00001 0.00000 0.00032 0.00032 2.88359 D18 -1.92633 -0.00004 0.00000 -0.00010 -0.00010 -1.92643 D19 -0.10155 -0.00002 0.00000 0.00003 0.00003 -0.10151 D20 -0.39456 -0.00001 0.00000 0.00028 0.00028 -0.39428 D21 1.07903 -0.00005 0.00000 -0.00014 -0.00014 1.07889 D22 2.90382 -0.00003 0.00000 -0.00001 -0.00001 2.90380 D23 -0.01010 0.00000 0.00000 0.00006 0.00006 -0.01004 D24 -3.13216 0.00000 0.00000 0.00005 0.00005 -3.13211 D25 -3.02985 0.00001 0.00000 0.00002 0.00002 -3.02983 D26 0.13128 0.00001 0.00000 0.00002 0.00002 0.13130 D27 -3.04840 0.00002 0.00000 0.00010 0.00010 -3.04830 D28 0.49660 -0.00001 0.00000 -0.00038 -0.00038 0.49622 D29 -0.03373 0.00001 0.00000 0.00014 0.00014 -0.03359 D30 -2.77191 -0.00002 0.00000 -0.00034 -0.00034 -2.77225 D31 0.02014 0.00000 0.00000 -0.00002 -0.00002 0.02013 D32 -3.12233 0.00000 0.00000 -0.00001 -0.00001 -3.12234 D33 3.14135 0.00001 0.00000 -0.00002 -0.00002 3.14134 D34 -0.00112 0.00000 0.00000 -0.00001 -0.00001 -0.00113 D35 -0.98891 0.00002 0.00000 0.00046 0.00046 -0.98846 D36 3.13217 0.00002 0.00000 0.00044 0.00044 3.13260 D37 -1.33149 0.00000 0.00000 -0.00036 -0.00036 -1.33185 D38 -1.81991 0.00000 0.00000 -0.00051 -0.00051 -1.82041 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001462 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-1.318720D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3706 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3719 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0839 -DE/DX = 0.0 ! ! R14 R(7,15) 2.2073 -DE/DX = 0.0 ! ! R15 R(10,15) 2.0773 -DE/DX = 0.0 ! ! R16 R(10,18) 1.0838 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0826 -DE/DX = 0.0 ! ! R18 R(11,19) 1.0851 -DE/DX = 0.0 ! ! R19 R(15,16) 1.454 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1828 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8775 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.9397 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.688 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.309 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9998 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1592 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4922 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.9025 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 117.5124 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6107 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4949 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6091 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0029 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3783 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8244 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6463 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5293 -DE/DX = 0.0 ! ! A19 A(3,10,7) 124.0074 -DE/DX = 0.0 ! ! A20 A(3,10,15) 95.8638 -DE/DX = -0.0001 ! ! A21 A(3,10,18) 122.1091 -DE/DX = 0.0 ! ! A22 A(7,10,18) 113.345 -DE/DX = 0.0 ! ! A23 A(15,10,18) 99.0569 -DE/DX = 0.0001 ! ! A24 A(4,11,14) 121.8286 -DE/DX = 0.0 ! ! A25 A(4,11,19) 122.9904 -DE/DX = 0.0 ! ! A26 A(14,11,19) 111.6093 -DE/DX = 0.0 ! ! A27 A(7,15,16) 107.4867 -DE/DX = 0.0 ! ! A28 A(10,15,16) 121.9362 -DE/DX = -0.0001 ! ! A29 A(15,16,17) 128.7345 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1719 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.4954 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.944 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.3887 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2761 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7723 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.6125 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.339 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6913 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.0961 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.9485 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.5437 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8033 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 172.1327 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -173.1755 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2395 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 165.1989 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -110.3707 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -5.8182 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -22.6065 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 61.8239 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 166.3764 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.5787 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.4595 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.5974 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 7.5218 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -174.6604 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 28.4531 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -1.9325 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -158.8189 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1542 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.8961 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.9862 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.0641 -DE/DX = 0.0 ! ! D35 D(3,10,15,16) -56.6606 -DE/DX = 0.0 ! ! D36 D(18,10,15,16) 179.46 -DE/DX = 0.0 ! ! D37 D(7,15,16,17) -76.2887 -DE/DX = 0.0 ! ! D38 D(10,15,16,17) -104.2729 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-109|Freq|RPM6|ZDO|C8H8O2S1|MDE14|09-Dec-201 6|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-3.0054155953,0.2939754306,-0.6001126603|C,-2 .1199303075,1.2094161245,-0.1400183435|C,-0.8809055225,0.8128091983,0. 5197721342|C,-0.5920678897,-0.6123381309,0.6433190445|C,-1.5781968869, -1.5495427893,0.1103974915|C,-2.7254261575,-1.1204733709,-0.4673482244 |H,0.8731989672,1.5686489664,1.5526882961|H,-3.9380300116,0.5862683658 ,-1.0774164969|H,-2.3083912604,2.2791957286,-0.2377230961|C,0.05340207 6,1.7531479201,0.8680179121|C,0.6185890001,-1.0632834237,1.1047982962| H,-1.3585115375,-2.6112611249,0.2151203144|H,-3.4684556943,-1.82118698 72,-0.8486092288|H,0.8680812043,-2.11665631,1.1182099245|O,1.471334193 6,1.1731992191,-0.534922491|S,1.9857998129,-0.1855013906,-0.5920922584 |O,3.2510450112,-0.6809676191,-0.1533362804|H,-0.0465546055,2.79553729 64,0.5886958969|H,1.2355382033,-0.4976741032,1.7953357693||Version=EM6 4W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=8.770e-010|RMSF=6.287e-006| ZeroPoint=0.1318988|Thermal=0.1421258|Dipole=-1.107004,0.2293632,-0.15 31775|DipoleDeriv=-0.439821,-0.1806922,-0.058543,-0.0575182,-0.5762765 ,-0.07107,-0.081788,-0.0813675,-0.3010403,0.2366664,0.3561973,0.131898 1,0.0116881,-0.1394509,0.0252809,0.12988,0.1675217,0.0205046,-0.385315 ,-0.4170964,-0.0506636,-0.1057218,-0.6528918,-0.1157519,-0.012598,-0.1 948999,-0.2525947,0.9167615,-0.3557693,0.0146424,0.1336411,0.3048302,0 .1362677,0.236622,-0.1199274,0.2454052,-0.5659903,0.3360015,-0.0217374 ,-0.1160298,-0.3216037,-0.0122414,-0.1551537,0.1950472,-0.3358522,-0.0 249921,-0.2462244,-0.0397821,-0.1628338,0.409295,-0.0105367,-0.0173678 ,-0.1182934,-0.0284559,0.142294,0.0860123,0.0706302,0.0041921,0.060303 3,0.0020357,0.0486934,0.1437973,0.1855718,0.3154221,-0.0013948,0.05033 6,-0.0866646,0.0897479,-0.0332534,0.0779427,-0.0017727,0.1978536,0.093 8279,-0.0570214,-0.0256574,-0.0663609,0.2694915,-0.0081833,-0.0223549, -0.0271099,0.1204295,0.1994581,0.4580573,-0.0446878,0.0887506,-0.03186 35,0.083527,-0.2378678,-0.1520484,-0.0489181,-1.4150365,0.3824208,0.12 5272,-0.1395919,-0.4812236,0.0757108,0.3091239,0.027012,-0.760531,0.09 1841,-0.0218773,-0.0320771,-0.0041921,0.3041831,-0.0310244,-0.0344418, -0.0159193,0.1557589,0.22899,0.0646914,0.0283903,0.1585467,0.1365814,0 .0563471,0.0529524,0.0273064,0.1531138,0.1613581,-0.0610815,0.0016167, -0.0648311,0.3237605,-0.0716402,-0.037842,0.0083685,0.1979811,-0.61531 71,-0.1619981,-0.151094,-0.1225199,-0.5263429,0.3099898,0.0794462,0.19 91548,-0.4674051,2.1523415,-0.4911421,-0.1829213,0.2387887,1.0952648,- 0.2826255,0.2762776,-0.1341781,0.9519044,-1.4331123,0.3764318,0.142511 3,0.1918797,-0.6394816,-0.1117125,-0.535851,0.1505383,-0.4350797,0.097 4232,-0.004188,-0.0056688,0.012391,0.3439537,0.0258506,-0.0095386,-0.0 741458,0.1157977,0.2431973,-0.0612824,0.047524,0.0864447,0.0316593,0.0 329931,-0.0660849,0.000914,0.2855705|Polar=159.6560914,-11.5752796,117 .4249472,17.8772305,0.3702013,47.3504401|HyperPolar=248.6527776,242.52 1729,-29.000346,28.8453956,-431.2779931,2.4639237,46.0972209,171.66361 61,34.1566402,-95.9196157|PG=C01 [X(C8H8O2S1)]|NImag=1||0.56409478,0.1 0857126,0.67280101,0.22131014,0.05969448,0.24874234,-0.25793025,-0.164 46784,-0.10283724,0.58016472,-0.21433432,-0.27062060,-0.11133727,0.127 26826,0.65167940,-0.10314464,-0.08546325,-0.11329487,0.22789550,0.0644 3433,0.25830228,-0.05044794,-0.04082412,-0.02999468,-0.19155569,0.0680 0391,-0.06520552,0.61705247,-0.01678793,0.00006637,-0.00828038,0.06546 614,-0.07776313,0.03918499,0.08163936,0.67161906,-0.02873134,-0.020162 38,-0.00832890,-0.07042382,0.03731950,-0.10157564,0.21021620,0.0156858 5,0.24677606,-0.00964597,-0.02348879,-0.00254056,0.00541238,0.03195610 ,0.00020733,-0.09136292,0.00585501,-0.01373288,0.67284336,-0.00379244, -0.01146764,-0.00207823,0.03318448,-0.01882995,0.01493456,0.05623185,- 0.23354839,0.02233079,-0.05466382,0.61605858,-0.00307006,-0.01103874,- 0.00518796,0.00049427,0.01700832,0.00459889,-0.01325836,0.00071902,-0. 07504930,0.22272102,-0.00579209,0.26274464,-0.00519392,0.06658711,-0.0 0608545,-0.02558633,-0.00674040,-0.01274231,0.02193566,-0.00896589,0.0 0795502,-0.12676218,-0.08273526,-0.03405227,0.65750911,0.03466430,-0.0 2385258,0.01732590,-0.00311286,-0.00786256,-0.00180351,-0.01275297,-0. 03812389,-0.00817004,-0.09199937,-0.15874215,-0.05199332,-0.07561305,0 .55156913,-0.00574469,0.03440981,0.00399465,-0.01340798,-0.00374096,-0 .00730793,0.00730216,-0.00300090,0.01070503,-0.02891021,-0.04729993,-0 .08777767,0.26314133,-0.03186087,0.26898237,-0.07832998,0.01034295,-0. 00547419,0.02552201,-0.01109008,0.01005940,-0.01687478,-0.00625982,-0. 00662451,-0.06107744,-0.01695763,-0.03293596,-0.38271352,0.13884191,-0 .16180151,0.64245767,0.06692429,-0.25842404,0.03238071,-0.04681160,-0. 06543322,-0.02416877,0.01876372,0.00236493,0.00856634,0.01137500,0.020 63443,0.00540724,0.08720896,-0.12040955,0.04254962,-0.07767425,0.58092 624,-0.00525459,0.00406927,-0.06971767,0.00953974,-0.00626420,0.010685 81,-0.00637305,-0.00289837,-0.00685811,-0.03382826,-0.00863380,-0.0117 1640,-0.16288601,0.06975446,-0.14108601,0.25417216,-0.03618996,0.26915 441,-0.00021756,-0.00008088,0.00015253,0.00083732,-0.00141660,-0.00389 018,-0.02583102,-0.00875289,-0.01974695,-0.00146256,0.00008153,0.00076 107,0.00002591,0.00030972,0.00006265,-0.00004722,-0.00001746,-0.000191 93,0.16725175,-0.00051593,0.00000543,-0.00026056,-0.00154075,-0.001414 98,0.00076763,-0.01850081,0.00304677,-0.01188721,-0.00116439,-0.000919 24,-0.00128496,0.00027565,0.00007395,0.00036312,-0.00008516,0.00038315 ,0.00002131,-0.02212831,0.04912044,0.00086197,0.00215822,0.00011422,-0 .00524460,-0.00047692,0.00309402,-0.00948031,0.00503647,-0.00191482,0. 00461017,-0.00426227,0.00005985,-0.00132172,-0.00036376,-0.00086750,0. 00092184,-0.00165736,0.00068542,0.11413957,-0.01976726,0.12437646,-0.1 7204276,0.04306404,-0.06719815,-0.03065379,-0.00568029,-0.01845643,0.0 0124267,-0.00092126,-0.00341591,-0.00014415,0.00004927,-0.00005774,0.0 0072700,0.00018640,-0.00053862,-0.00825469,0.01400336,-0.00738902,-0.0 0028456,0.00006902,0.00010091,0.20940830,0.04278879,-0.04746011,0.0219 6213,-0.01784633,0.00388085,-0.00926262,-0.00141757,-0.00144725,-0.000 65038,0.00013760,-0.00009688,0.00001769,0.00006956,-0.00314597,-0.0000 0011,0.02624194,-0.02033191,0.01327802,-0.00000855,-0.00006835,0.00003 791,-0.04955271,0.06889983,-0.06702888,0.02224839,-0.07512779,-0.01869 957,-0.00302909,-0.00428456,-0.00341356,-0.00087666,0.00586772,-0.0002 0558,0.00026781,0.00012558,-0.00054040,0.00005947,0.00148160,-0.007308 00,0.00694927,0.00265639,0.00026409,-0.00011472,-0.00049752,0.09556111 ,-0.02511988,0.07171277,0.00227961,-0.02128907,-0.00230947,-0.04090211 ,0.03184948,0.00081505,-0.01215164,0.02622491,-0.00990628,-0.00206188, -0.00031010,-0.00225242,0.00042844,0.00007647,0.00026580,0.00016696,-0 .00091378,-0.00415606,0.00004608,0.00005340,0.00005605,-0.00043243,-0. 00085297,0.00095800,0.05514073,-0.00784874,-0.03621496,-0.00418209,0.0 3116576,-0.21116046,0.01610003,0.01360237,-0.01505472,0.00720303,0.001 16051,0.00089686,0.00064587,-0.00083366,0.00038572,-0.00042720,-0.0010 3910,-0.00200135,-0.00057772,-0.00007864,-0.00005932,0.00012613,-0.000 75141,0.00015277,-0.00035888,-0.03569235,0.26304396,-0.00231057,-0.010 80753,0.00539628,0.00107522,0.01644740,-0.04178891,-0.01022687,0.01287 774,0.00117879,-0.00214516,0.00044853,0.00091842,0.00004325,-0.0001047 2,-0.00003058,-0.00393950,-0.00077823,0.00605782,0.00005204,0.00001044 ,-0.00001434,0.00094406,-0.00042576,-0.00177866,0.01685379,-0.01842971 ,0.03162836,0.00369213,0.02003907,0.00115755,-0.06390932,-0.01902453,- 0.03565004,-0.21728350,-0.14299848,-0.06291680,0.04052820,-0.04955984, 0.01758304,-0.01072708,-0.00297775,-0.00846182,0.00897973,-0.01312154, 0.00430671,-0.13659841,0.02498852,-0.10156634,-0.00056494,-0.00026637, -0.00028353,-0.00162829,0.00087045,-0.00060779,0.41462438,0.00379890,0 .00806138,0.00192263,-0.01940342,0.00354256,-0.01229863,-0.19333388,-0 .25502945,-0.06738468,-0.00724006,-0.05639678,-0.00149624,-0.00369387, -0.00462263,-0.00302933,0.00381019,-0.00550299,0.00173263,0.02523345,- 0.03968338,0.01829921,-0.00017169,0.00013562,0.00012764,0.00082687,0.0 0041647,0.00077110,0.16692550,0.57576909,-0.00374977,-0.00339114,-0.00 010068,-0.01734877,-0.00881469,-0.00357576,-0.09540094,-0.09539249,-0. 09187096,-0.01034204,0.00635733,0.00132922,0.00247895,0.00136576,0.004 35235,-0.00221911,0.00406578,-0.00098087,-0.08952346,0.02172946,-0.107 33856,0.00016592,-0.00035391,0.00007449,-0.00074569,-0.00009458,-0.000 64629,0.22053116,0.02276300,0.24901735,0.00372390,0.01826508,0.0014923 5,-0.01344167,-0.00217093,-0.00923438,0.01087585,0.07400097,0.00376374 ,-0.33202283,0.09346710,-0.10757065,-0.06509941,-0.01561231,-0.0380378 5,0.01261612,-0.01977967,0.00548043,0.00019787,-0.00008444,-0.00500028 ,0.00022936,-0.00022763,0.00045520,0.00003733,-0.00059447,0.00031148,- 0.04522486,-0.00966916,0.01460084,0.52934146,0.00123814,0.00155140,0.0 0066780,-0.00192840,-0.00321911,-0.00068619,0.03394539,-0.02453274,0.0 1371445,0.12969902,-0.11486626,0.04494133,-0.01497574,0.00820887,-0.00 570550,-0.00165150,-0.00296429,-0.00087410,-0.00032666,-0.00189191,-0. 00071665,-0.00019279,0.00009639,-0.00011430,0.00068757,-0.00027537,0.0 0033463,-0.00061415,-0.00733092,0.00322449,-0.13257954,0.45996434,-0.0 0064873,-0.00280342,-0.00000224,0.00176849,0.00046524,0.00345612,-0.01 258384,-0.00153693,0.00212695,-0.15248648,0.05573851,-0.11575460,-0.02 289626,-0.00134657,-0.00027700,-0.00275641,0.00096119,0.00010180,-0.00 055777,-0.00036608,0.00127387,0.00018428,0.00002523,-0.00030155,0.0001 1549,-0.00003838,-0.00019620,0.01395641,0.00085267,-0.00714073,0.25528 541,0.00937842,0.25222647,-0.00058761,0.00060157,-0.00428192,0.0000372 0,-0.00015580,-0.00000687,-0.00112986,-0.00081876,-0.00164353,0.002790 97,-0.02032446,-0.00242494,-0.04272912,0.03561261,-0.00065934,-0.01281 949,0.02900681,-0.00935259,0.00000930,0.00003080,0.00002276,-0.0000945 8,0.00042058,0.00010077,-0.00020183,0.00000367,0.00036737,0.00002535,- 0.00050072,0.00014020,-0.00166377,-0.00061531,-0.00014696,0.05805468,0 .00107126,0.00082494,0.00048473,-0.00080216,0.00034600,-0.00034607,-0. 00079857,-0.00066956,-0.00067468,-0.00897317,-0.03146199,-0.00509492,0 .03573346,-0.21015058,0.01718618,0.01716426,-0.01937912,0.00852021,-0. 00004493,0.00004158,-0.00008767,0.00011541,-0.00012993,0.00005075,0.00 007937,-0.00022575,0.00004827,-0.00014095,-0.00044669,0.00031512,-0.00 010543,-0.00099350,-0.00017215,-0.04340671,0.26121371,-0.00417514,0.00 049032,0.00568476,-0.00025233,-0.00000363,-0.00009959,-0.00128125,-0.0 0112351,0.00104074,-0.00296625,-0.01048234,0.00537069,-0.00044143,0.01 723532,-0.04109677,-0.00940890,0.01434490,0.00131755,0.00005678,-0.000 02251,-0.00002575,0.00009259,0.00020107,-0.00023087,0.00037921,0.00000 232,-0.00073272,0.00021130,-0.00015122,-0.00014502,-0.00001243,-0.0004 4368,-0.00101127,0.01777935,-0.02024782,0.03133909,0.00430498,-0.00357 189,-0.00147043,0.00015997,0.00080554,-0.00101996,0.00018254,0.0005519 0,0.00022957,-0.00067716,0.00028581,-0.00453140,-0.03145137,-0.0127297 1,-0.01921145,-0.12162685,-0.08082145,-0.04028181,0.00000278,-0.000018 45,-0.00004895,0.00055367,0.00052324,0.00034841,0.00001597,0.00001177, 0.00029068,-0.00033288,-0.00010709,0.00017084,0.00012726,-0.00008865,0 .00009000,-0.00097578,0.00041553,0.00068997,0.14991697,-0.01636388,-0. 03517955,-0.00860243,0.00095793,-0.00280698,0.00046271,0.00018966,0.00 048364,0.00017476,0.00030051,-0.00106828,0.00003131,0.00043578,0.00649 958,0.00025931,-0.08106100,-0.11030174,-0.04154981,-0.00001140,-0.0000 3344,-0.00004566,-0.00001702,-0.00061468,-0.00001237,-0.00031575,-0.00 033133,-0.00016714,-0.00022617,-0.00001460,0.00001659,0.00086481,0.000 31496,0.00013577,0.00054206,0.00084204,0.00029520,0.09491988,0.1423197 4,-0.00159474,-0.00223115,0.00637117,-0.00090866,0.00045844,0.00164607 ,0.00015236,-0.00003326,-0.00001900,-0.00483408,0.00019080,0.00606899, -0.01907299,-0.00645459,-0.00344794,-0.04024555,-0.04131961,-0.0639390 4,-0.00000760,-0.00003520,0.00001137,0.00034704,0.00027423,0.00005100, 0.00028696,0.00002253,-0.00040390,0.00013968,0.00007006,-0.00031270,0. 00045820,-0.00012985,-0.00069704,0.00071273,0.00022028,-0.00198396,0.0 6473792,0.04891838,0.05658218,-0.00019693,-0.00037833,0.00002008,0.000 27981,0.00057327,0.00021891,-0.00177862,-0.00050058,-0.00384385,-0.014 95895,0.03171497,-0.00577778,-0.00150747,0.00042620,0.00111760,-0.0000 7264,0.00055514,-0.00001093,0.00010643,-0.00000692,0.00008699,0.000002 48,0.00000087,-0.00002332,-0.00006485,0.00007852,-0.00015563,0.0010489 8,-0.00010476,-0.00028389,-0.04339190,0.03917683,0.00036930,-0.0007516 6,-0.00039762,-0.00050414,0.00003395,-0.00008457,-0.00016303,0.0569835 4,0.00003605,0.00032238,0.00005298,-0.00034803,-0.00010326,-0.00012347 ,0.00180436,0.00040715,-0.00059263,0.01863550,-0.01709712,0.00541971,- 0.00047605,-0.00026494,0.00013569,0.00005115,-0.00071386,0.00002529,-0 .00017802,0.00009331,-0.00025031,0.00006390,-0.00004108,0.00002393,0.0 0005208,-0.00006015,-0.00003153,-0.00043593,-0.00005690,0.00032523,0.0 4207146,-0.21655223,0.00146209,-0.00025687,0.00044184,-0.00014441,0.00 009017,0.00016062,0.00000792,-0.05742560,0.25603799,0.00016679,0.00013 600,-0.00010648,-0.00018694,-0.00008734,-0.00026579,-0.00183920,0.0016 6652,0.00468689,-0.00588544,0.00939944,0.00342413,0.00049789,0.0003953 9,-0.00273921,0.00005398,-0.00016009,-0.00001045,-0.00012114,0.0001412 7,-0.00007331,-0.00004528,0.00000076,0.00002826,-0.00008563,0.00001186 ,0.00016622,-0.00151315,-0.00014808,0.00059438,-0.00132765,0.00095837, -0.03492299,-0.00053098,-0.00012003,0.00024106,-0.00011760,0.00000028, 0.00024978,0.00950376,-0.00348411,0.03019117,-0.00331052,-0.01078361,- 0.00171127,0.01112047,0.00148895,0.00770996,-0.03743131,-0.03783536,-0 .00308514,-0.02661873,0.01856578,-0.00973328,0.00797704,0.00230232,0.0 0535361,-0.00563656,0.00855620,-0.00272440,-0.00379168,0.00133339,0.00 965590,0.00043968,-0.00011224,0.00002959,0.00003329,-0.00026217,-0.000 24820,0.04310410,0.00715415,-0.01693071,0.03462136,0.00059122,-0.01162 395,-0.00001643,0.00028993,-0.00011324,0.00018249,0.00012305,-0.000057 20,-0.00104881,0.00019532,0.00131615,0.07410911,0.00328217,0.01052487, 0.00149791,-0.01116418,-0.00094275,-0.00688198,0.02379124,0.03267839,0 .00860165,0.02526254,-0.02021829,0.01212868,-0.00908732,-0.00236589,-0 .00577796,0.00536478,-0.00936272,0.00252838,0.00165686,-0.00060489,-0. 00739958,-0.00019356,-0.00002010,0.00003091,-0.00005434,-0.00034980,0. 00021768,-0.04584537,-0.00685530,0.02066906,-0.03912284,-0.01143298,0. 01960309,0.00002715,-0.00007050,0.00002097,0.00018345,0.00028891,0.000 25719,0.00051316,0.00002665,-0.00113399,-0.11845892,0.35457789,0.00256 697,0.00720123,0.00143336,-0.00880845,-0.00070893,-0.00511426,0.025180 18,0.02582295,0.00630537,0.01644024,-0.01245267,0.00539205,-0.00495816 ,-0.00139567,-0.00311215,0.00359072,-0.00586459,0.00167660,0.00407567, -0.00240235,-0.01561792,-0.00027654,0.00012382,-0.00020153,0.00014663, 0.00020687,-0.00002698,-0.02672166,-0.00625219,-0.00063996,-0.01986911 ,0.00397185,0.00980229,0.00006201,-0.00018549,-0.00007632,-0.00003912, -0.00004062,0.00002598,0.00113100,-0.00023700,-0.00169753,0.00297865,- 0.01877351,0.02709950,0.00059453,-0.00254309,0.00029281,0.00090026,0.0 0016372,0.00077187,-0.00379750,-0.00627933,-0.00091881,-0.02919479,0.0 0522602,-0.00014489,0.00472195,0.00234844,0.00347156,-0.00199356,0.003 10124,-0.00098917,0.00084531,0.00139148,0.00224136,-0.00061942,0.00027 680,-0.00030835,-0.00008299,0.00053156,0.00005467,0.00219625,0.0052670 7,0.00221226,0.01316010,0.00502150,-0.01036247,0.00005584,-0.00070381, 0.00009096,-0.00041547,-0.00056706,-0.00026823,0.00108650,-0.00412771, 0.00222514,-0.07998320,0.16206161,0.01102809,0.46084403,-0.00342255,-0 .01038604,-0.00148451,0.01024223,0.00089005,0.00620910,-0.02033861,-0. 02817928,-0.00663480,-0.03204824,0.01954020,-0.01092108,0.01003949,0.0 0237309,0.00659238,-0.00566849,0.00975956,-0.00271429,0.00147023,-0.00 100275,0.00220154,0.00023987,0.00001162,-0.00003928,0.00001852,0.00040 379,-0.00032653,0.04027565,-0.00153083,-0.01837510,0.04463266,-0.00360 016,-0.01856569,-0.00024625,0.00023588,0.00003097,-0.00022065,-0.00031 396,-0.00031593,-0.00473777,-0.00291199,0.00686270,0.10257477,-0.32955 875,0.00249886,-0.31032028,0.41640728,0.00069456,0.00431226,0.00010377 ,-0.00307464,-0.00061203,-0.00228197,0.00714778,0.01364495,0.00173030, 0.02601206,-0.01012461,0.00500490,-0.00516226,-0.00182526,-0.00431650, 0.00299370,-0.00369026,0.00153635,0.00318428,-0.00250566,-0.00222298,- 0.00006166,-0.00001474,0.00012665,-0.00010452,0.00005723,0.00010160,-0 .01426569,-0.00573230,0.00704638,-0.02084224,-0.00143117,-0.00579208,- 0.00000477,-0.00006427,0.00028820,-0.00017263,-0.00005370,0.00010059,0 .00219635,0.00355715,-0.00177325,0.01618179,-0.01316574,-0.02525396,0. 10233687,-0.03282424,0.09890744,-0.00065706,0.00087112,-0.00038809,0.0 0018955,-0.00025198,-0.00007851,-0.00037568,0.00323126,0.00120914,0.00 717177,-0.00258379,0.00343822,-0.00205508,-0.00109055,-0.00159772,0.00 072920,-0.00113432,0.00027377,-0.00043607,-0.00025470,-0.00075435,0.00 045184,-0.00020744,0.00027078,0.00007523,-0.00033144,0.00002422,-0.002 70870,-0.00026148,0.00031590,-0.01786895,-0.00312289,0.00858733,-0.000 08782,0.00049559,0.00002356,0.00025581,0.00036438,0.00020721,-0.000341 82,0.00126958,-0.00040710,-0.00925743,-0.00246607,-0.00818622,-0.36982 238,0.17049358,-0.12421041,0.39561312,0.00041545,0.00002940,0.00022625 ,-0.00038375,0.00017998,-0.00019416,0.00058195,-0.00090323,-0.00027023 ,-0.00225375,0.00086967,-0.00110807,0.00016338,0.00045432,0.00035895,- 0.00011426,-0.00006672,-0.00006303,-0.00051023,0.00015063,0.00020607,- 0.00015644,0.00005978,-0.00009306,-0.00002332,0.00000298,0.00001068,0. 00151003,-0.00003351,-0.00084275,0.00101701,0.00243186,-0.00128835,0.0 0013603,-0.00027192,-0.00005570,-0.00002362,-0.00007568,-0.00003752,0. 00093917,-0.00088066,-0.00039352,0.02408758,-0.01436437,0.00877646,0.1 3854317,-0.07381423,0.04871129,-0.16422707,0.08639867,-0.00007342,0.00 052528,-0.00002074,-0.00034533,-0.00007073,-0.00010428,0.00066467,0.00 139704,0.00084184,0.00297714,-0.00087399,0.00107598,-0.00077355,-0.000 44814,-0.00031630,0.00029910,-0.00069859,0.00012875,-0.00063861,0.0000 8400,-0.00069461,0.00015547,-0.00007219,0.00005988,0.00004180,-0.00015 146,-0.00000255,-0.00127217,0.00037043,0.00055746,-0.00049773,-0.00174 181,0.00559896,-0.00005271,0.00020105,-0.00008520,0.00015060,0.0001704 5,0.00006361,-0.00074672,0.00039110,-0.00053559,-0.00019633,-0.0073684 0,0.00087752,-0.12209141,0.06287811,-0.05515459,0.12329178,-0.05452430 ,0.04894535,0.00013582,0.00047159,0.00008270,-0.00181415,-0.00122691,0 .00098093,0.00224498,-0.02376946,0.00147043,0.00021291,-0.00078073,-0. 00410030,-0.00036014,-0.00064890,0.00017769,0.00021171,-0.00033242,0.0 0019138,-0.00112161,0.01582848,-0.00987142,0.00006415,-0.00000099,-0.0 0013171,-0.00069434,-0.00006602,-0.00041627,-0.03824096,0.01987145,-0. 00226258,-0.00024103,0.00029077,0.00032685,-0.00001357,-0.00006829,-0. 00016604,0.00001642,0.00001629,-0.00003352,-0.00010884,-0.00000653,0.0 0023262,-0.00159185,0.00157887,0.00007207,-0.00022062,0.00108672,0.000 52405,-0.00003867,-0.00012592,-0.00006542,0.04149261,0.00078452,0.0007 2646,0.00033127,-0.00185573,-0.00051376,-0.00144130,-0.00853822,-0.032 39122,0.00285217,-0.00077221,-0.00237627,0.00139152,-0.00025712,-0.000 26859,-0.00049206,0.00039635,-0.00075510,0.00016166,0.00510446,-0.0075 7518,0.00708511,-0.00017682,0.00011998,-0.00002261,-0.00035553,0.00035 444,-0.00009444,0.01656605,-0.20958241,0.04651455,-0.00179616,0.000119 55,0.00021650,-0.00006860,-0.00011913,0.00004204,-0.00005639,-0.000056 98,0.00001425,0.00013714,-0.00024376,-0.00020043,0.00190237,-0.0033072 4,-0.00118933,0.00127185,0.00122901,-0.00013406,-0.00063185,-0.0000311 3,-0.00037804,-0.01193621,0.25439239,-0.00035885,-0.00078905,-0.000231 90,0.00198252,-0.00066654,-0.00142921,-0.00417199,-0.00713376,0.005423 06,-0.00371552,0.00049588,0.00453366,0.00063930,0.00020949,-0.00030692 ,-0.00032568,0.00061760,-0.00026182,-0.00822254,0.01503342,-0.00027837 ,-0.00007859,-0.00002885,0.00023025,-0.00040340,-0.00013104,0.00017780 ,-0.00028149,0.04972105,-0.05162553,0.00160864,0.00017846,-0.00062555, -0.00007428,0.00001121,0.00017963,-0.00002236,0.00001257,0.00005297,0. 00010255,0.00021194,-0.00021513,0.00003725,-0.00045906,0.00116931,0.00 042689,-0.00264328,-0.00055914,0.00002469,0.00021668,0.00016124,0.0131 3332,-0.05468644,0.04334930,-0.00026492,-0.00138466,-0.00021543,0.0011 6834,-0.00001862,0.00076942,-0.00351414,-0.00308207,0.00014523,-0.0329 7125,-0.00709574,-0.02508701,0.00086005,0.00176848,-0.00252315,-0.0012 3596,0.00111134,-0.00052662,0.00046791,0.00032959,0.00059076,-0.000027 45,0.00003325,-0.00004492,-0.00000295,0.00007330,0.00003296,0.00302142 ,0.00159850,-0.00180883,-0.08597379,-0.05455429,-0.06662124,0.00009793 ,0.00007662,-0.00000266,-0.00027311,-0.00006720,0.00014319,0.00468052, -0.00101533,-0.00193645,-0.00290291,0.00267352,0.00158848,0.00172693,- 0.00407316,0.00662855,-0.00083859,0.00042419,-0.00082814,0.00006710,0. 00028232,-0.00030067,0.11591480,-0.00051103,-0.00131032,-0.00032192,0. 00138144,0.00015114,0.00057709,-0.00204887,-0.00302013,-0.00002156,-0. 00177907,0.00908590,0.00101886,0.00286800,0.00024515,-0.00051937,-0.00 061249,0.00157959,-0.00032600,-0.00030162,0.00033771,-0.00012350,0.000 02297,-0.00000057,0.00002273,-0.00006174,0.00007681,-0.00000112,0.0040 3474,-0.00083847,-0.00008110,-0.05257625,-0.08502725,-0.06272269,0.000 01195,-0.00002675,0.00001157,-0.00014954,-0.00011211,0.00012288,-0.010 47917,-0.01856383,-0.01384492,-0.00171002,0.00135482,0.00090008,-0.000 66789,0.00044992,0.00189486,-0.00016042,-0.00013673,0.00031121,-0.0001 8157,0.00027920,-0.00017030,0.06292008,0.09547579,0.00028447,0.0014400 3,0.00027970,-0.00121747,-0.00032065,-0.00065944,0.00256610,0.00424330 ,-0.00106589,-0.01137609,-0.00816626,-0.00516167,-0.00382157,-0.000579 05,0.00316861,0.00094697,-0.00131348,0.00057022,0.00015227,0.00049545, -0.00007100,-0.00003324,0.00000762,0.00000753,0.00004515,0.00001524,-0 .00000530,-0.00434645,-0.00013796,0.00140581,-0.08106452,-0.06552633,- 0.10786532,-0.00000579,-0.00004473,0.00002466,0.00020784,-0.00000570,- 0.00042078,-0.00323754,-0.00674991,0.00275853,0.00316264,-0.00459690,- 0.00204285,0.00993023,0.00757257,-0.01759060,-0.00204448,0.00036411,-0 .00139742,-0.00014490,0.00002968,0.00025706,0.08999705,0.07327331,0.12 780786||-0.00000007,-0.00000101,-0.00000012,-0.00000010,0.00000042,0.0 0000269,0.00000087,-0.00000696,-0.00000412,-0.00001562,0.00000051,0.00 000902,0.00000221,0.00000112,0.00000255,-0.00000079,0.00000113,-0.0000 0027,-0.00000166,-0.00000001,0.00000311,-0.00000008,0.00000009,0.00000 015,-0.00000008,0.,0.00000011,-0.00000475,0.00000282,0.00000726,0.0000 0229,-0.00000319,-0.00000808,-0.00000014,-0.00000009,-0.00000025,0.000 00010,-0.00000013,-0.00000012,-0.00000804,-0.00000807,0.00001043,0.000 00974,0.00000174,-0.00001445,0.00001599,0.00001046,-0.00002248,0.00000 678,0.00000044,0.00000134,-0.00000006,0.00000156,0.00000097,-0.0000065 9,-0.00000083,0.00001226|||@ THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 15:11:14 2016.