Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 18584. 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 08-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA endo TS irced opt an d freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 -2.55712 -1.16167 -0.2112 C -1.46938 -1.39262 0.56137 C -0.53119 -0.32586 0.90068 C -0.80426 1.00788 0.37234 C -1.97737 1.18295 -0.47841 C -2.82011 0.15832 -0.74695 H -3.26116 -1.95695 -0.45659 H -1.25645 -2.38452 0.95889 H -2.15145 2.18111 -0.88124 H -3.70312 0.28846 -1.36879 O 1.7258 1.14156 -0.42907 C 0.08778 2.03122 0.54462 H 0.01642 2.95891 -0.01018 H 0.8451 2.05134 1.32069 C 0.63682 -0.61121 1.56623 H 1.20348 0.13886 2.10544 H 0.86844 -1.6177 1.89116 S 2.02399 -0.27031 -0.26939 O 1.77554 -1.37279 -1.13883 Add virtual bond connecting atoms C12 and O11 Dist= 3.97D+00. Add virtual bond connecting atoms H14 and O11 Dist= 4.08D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 estimate D2E/DX2 ! ! R2 R(1,6) 1.4486 estimate D2E/DX2 ! ! R3 R(1,7) 1.0901 estimate D2E/DX2 ! ! R4 R(2,3) 1.4606 estimate D2E/DX2 ! ! R5 R(2,8) 1.0896 estimate D2E/DX2 ! ! R6 R(3,4) 1.4603 estimate D2E/DX2 ! ! R7 R(3,15) 1.3743 estimate D2E/DX2 ! ! R8 R(4,5) 1.4597 estimate D2E/DX2 ! ! R9 R(4,12) 1.3684 estimate D2E/DX2 ! ! R10 R(5,6) 1.3536 estimate D2E/DX2 ! ! R11 R(5,9) 1.0904 estimate D2E/DX2 ! ! R12 R(6,10) 1.0878 estimate D2E/DX2 ! ! R13 R(11,12) 2.103 estimate D2E/DX2 ! ! R14 R(11,14) 2.1599 estimate D2E/DX2 ! ! R15 R(11,18) 1.4518 estimate D2E/DX2 ! ! R16 R(12,13) 1.0833 estimate D2E/DX2 ! ! R17 R(12,14) 1.0845 estimate D2E/DX2 ! ! R18 R(15,16) 1.0837 estimate D2E/DX2 ! ! R19 R(15,17) 1.0827 estimate D2E/DX2 ! ! R20 R(18,19) 1.4259 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.8151 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.5222 estimate D2E/DX2 ! ! A3 A(6,1,7) 117.6621 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6003 estimate D2E/DX2 ! ! A5 A(1,2,8) 121.3608 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.0388 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.5738 estimate D2E/DX2 ! ! A8 A(2,3,15) 120.4497 estimate D2E/DX2 ! ! A9 A(4,3,15) 121.5861 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.0789 estimate D2E/DX2 ! ! A11 A(3,4,12) 121.0339 estimate D2E/DX2 ! ! A12 A(5,4,12) 120.5031 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.6831 estimate D2E/DX2 ! ! A14 A(4,5,9) 116.9641 estimate D2E/DX2 ! ! A15 A(6,5,9) 121.3499 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.2221 estimate D2E/DX2 ! ! A17 A(1,6,10) 117.89 estimate D2E/DX2 ! ! A18 A(5,6,10) 121.8866 estimate D2E/DX2 ! ! A19 A(12,11,18) 121.3623 estimate D2E/DX2 ! ! A20 A(14,11,18) 113.8455 estimate D2E/DX2 ! ! A21 A(4,12,11) 97.6479 estimate D2E/DX2 ! ! A22 A(4,12,13) 122.2076 estimate D2E/DX2 ! ! A23 A(4,12,14) 123.997 estimate D2E/DX2 ! ! A24 A(11,12,13) 100.1637 estimate D2E/DX2 ! ! A25 A(13,12,14) 113.3652 estimate D2E/DX2 ! ! A26 A(3,15,16) 122.7956 estimate D2E/DX2 ! ! A27 A(3,15,17) 121.3445 estimate D2E/DX2 ! ! A28 A(16,15,17) 112.4718 estimate D2E/DX2 ! ! A29 A(11,18,19) 130.471 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.8433 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.2443 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.4658 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.4466 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0886 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.4885 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.7911 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.214 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.1752 estimate D2E/DX2 ! ! D10 D(1,2,3,15) -173.1163 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.9087 estimate D2E/DX2 ! ! D12 D(8,2,3,15) 6.9677 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -1.1696 estimate D2E/DX2 ! ! D14 D(2,3,4,12) -174.09 estimate D2E/DX2 ! ! D15 D(15,3,4,5) 171.6863 estimate D2E/DX2 ! ! D16 D(15,3,4,12) -1.2341 estimate D2E/DX2 ! ! D17 D(2,3,15,16) -160.3494 estimate D2E/DX2 ! ! D18 D(2,3,15,17) -2.7019 estimate D2E/DX2 ! ! D19 D(4,3,15,16) 26.9975 estimate D2E/DX2 ! ! D20 D(4,3,15,17) -175.3551 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 1.9554 estimate D2E/DX2 ! ! D22 D(3,4,5,9) -178.6584 estimate D2E/DX2 ! ! D23 D(12,4,5,6) 174.9149 estimate D2E/DX2 ! ! D24 D(12,4,5,9) -5.6988 estimate D2E/DX2 ! ! D25 D(3,4,12,11) 59.3364 estimate D2E/DX2 ! ! D26 D(3,4,12,13) 166.4947 estimate D2E/DX2 ! ! D27 D(3,4,12,14) -21.5377 estimate D2E/DX2 ! ! D28 D(5,4,12,11) -113.413 estimate D2E/DX2 ! ! D29 D(5,4,12,13) -6.2548 estimate D2E/DX2 ! ! D30 D(5,4,12,14) 165.7129 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -1.3381 estimate D2E/DX2 ! ! D32 D(4,5,6,10) 179.102 estimate D2E/DX2 ! ! D33 D(9,5,6,1) 179.3025 estimate D2E/DX2 ! ! D34 D(9,5,6,10) -0.2574 estimate D2E/DX2 ! ! D35 D(18,11,12,4) -39.9512 estimate D2E/DX2 ! ! D36 D(18,11,12,13) -164.7307 estimate D2E/DX2 ! ! D37 D(12,11,18,19) 102.0751 estimate D2E/DX2 ! ! D38 D(14,11,18,19) 134.3307 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557122 -1.161667 -0.211202 2 6 0 -1.469381 -1.392618 0.561366 3 6 0 -0.531194 -0.325856 0.900683 4 6 0 -0.804258 1.007884 0.372335 5 6 0 -1.977367 1.182946 -0.478409 6 6 0 -2.820106 0.158322 -0.746947 7 1 0 -3.261156 -1.956945 -0.456589 8 1 0 -1.256452 -2.384517 0.958892 9 1 0 -2.151455 2.181112 -0.881236 10 1 0 -3.703123 0.288456 -1.368793 11 8 0 1.725800 1.141563 -0.429073 12 6 0 0.087779 2.031222 0.544619 13 1 0 0.016424 2.958910 -0.010176 14 1 0 0.845103 2.051336 1.320685 15 6 0 0.636824 -0.611214 1.566226 16 1 0 1.203478 0.138860 2.105437 17 1 0 0.868441 -1.617704 1.891157 18 16 0 2.023989 -0.270307 -0.269388 19 8 0 1.775541 -1.372786 -1.138828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457489 1.460586 0.000000 4 C 2.849561 2.498106 1.460335 0.000000 5 C 2.429964 2.823599 2.503956 1.459656 0.000000 6 C 1.448639 2.437531 2.861509 2.457273 1.353579 7 H 1.090113 2.136622 3.457648 3.938740 3.392271 8 H 2.134531 1.089601 2.183454 3.472307 3.913099 9 H 3.433319 3.913805 3.476402 2.182394 1.090372 10 H 2.180870 3.397223 3.948295 3.457242 2.138020 11 O 4.867829 4.196692 3.002597 2.657314 3.703727 12 C 4.214417 3.761344 2.462869 1.368442 2.455807 13 H 4.862377 4.633581 3.452425 2.150892 2.710810 14 H 4.923942 4.218320 2.778783 2.169920 3.457915 15 C 3.696423 2.460983 1.374279 2.474585 3.772736 16 H 4.604378 3.445832 2.162517 2.791030 4.228966 17 H 4.045042 2.698966 2.146832 3.463879 4.642963 18 S 4.667385 3.762096 2.810892 3.169316 4.262216 19 O 4.435880 3.663410 3.252183 3.821854 4.588272 6 7 8 9 10 6 C 0.000000 7 H 2.180181 0.000000 8 H 3.438158 2.491032 0.000000 9 H 2.134668 4.305262 5.003206 0.000000 10 H 1.087817 2.463590 4.306867 2.495502 0.000000 11 O 4.661874 5.871221 4.822190 4.039582 5.575309 12 C 3.692112 5.303137 4.634364 2.658890 4.590133 13 H 4.053644 5.925154 5.577770 2.462400 4.776211 14 H 4.614365 6.007194 4.921811 3.720841 5.570224 15 C 4.230050 4.593149 2.664198 4.643453 5.315908 16 H 4.932109 5.557817 3.705840 4.934226 6.013933 17 H 4.870240 4.762412 2.443827 5.589002 5.929580 18 S 4.886414 5.550905 4.091436 4.880384 5.858389 19 O 4.859818 5.116152 3.823220 5.302626 5.729605 11 12 13 14 15 11 O 0.000000 12 C 2.103017 0.000000 13 H 2.529860 1.083279 0.000000 14 H 2.159854 1.084538 1.811516 0.000000 15 C 2.870421 2.885758 3.951674 2.681948 0.000000 16 H 2.775243 2.694804 3.719892 2.098055 1.083723 17 H 3.705683 3.967021 5.028558 3.713198 1.082704 18 S 1.451824 3.115855 3.811214 3.050923 2.325924 19 O 2.613078 4.155695 4.809567 4.317352 3.032159 16 17 18 19 16 H 0.000000 17 H 1.801023 0.000000 18 S 2.545673 2.796198 0.000000 19 O 3.624581 3.172322 1.425872 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 -2.515609 -1.170973 -0.231179 2 6 0 -1.427868 -1.401924 0.541389 3 6 0 -0.489681 -0.335162 0.880706 4 6 0 -0.762745 0.998578 0.352358 5 6 0 -1.935854 1.173640 -0.498386 6 6 0 -2.778593 0.149016 -0.766924 7 1 0 -3.219643 -1.966251 -0.476566 8 1 0 -1.214939 -2.393823 0.938915 9 1 0 -2.109942 2.171806 -0.901213 10 1 0 -3.661610 0.279150 -1.388770 11 8 0 1.767313 1.132257 -0.449050 12 6 0 0.129292 2.021916 0.524642 13 1 0 0.057937 2.949604 -0.030153 14 1 0 0.886616 2.042030 1.300708 15 6 0 0.678337 -0.620520 1.546249 16 1 0 1.244991 0.129554 2.085460 17 1 0 0.909954 -1.627010 1.871180 18 16 0 2.065502 -0.279613 -0.289365 19 8 0 1.817054 -1.382092 -1.158805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575048 0.8107513 0.6888731 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0620636032 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) = -0.540825149102E-02 A.U. after 22 cycles NFock= 21 Conv=0.97D-08 -V/T= 0.9998 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058300 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243015 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808448 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141888 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079288 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209048 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.857452 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838216 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856481 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846398 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.645447 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.101522 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852580 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848860 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.529613 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826673 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826409 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808469 19 O 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 H 0.000000 11 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.621893 Mulliken charges: 1 1 C -0.058300 2 C -0.243015 3 C 0.191552 4 C -0.141888 5 C -0.079288 6 C -0.209048 7 H 0.142548 8 H 0.161784 9 H 0.143519 10 H 0.153602 11 O -0.645447 12 C -0.101522 13 H 0.147420 14 H 0.151140 15 C -0.529613 16 H 0.173327 17 H 0.173591 18 S 1.191531 19 O -0.621893 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084248 2 C -0.081231 3 C 0.191552 4 C -0.141888 5 C 0.064231 6 C -0.055446 11 O -0.645447 12 C 0.197037 15 C -0.182696 18 S 1.191531 19 O -0.621893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3977 Z= 2.4956 Tot= 2.8930 N-N= 3.410620636032D+02 E-N=-6.107043154771D+02 KE=-3.438851053924D+01 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 -0.000000093 0.000000407 0.000000019 2 6 -0.000000443 -0.000000330 -0.000000279 3 6 0.000000390 0.000000481 0.000000160 4 6 -0.000000314 -0.000000656 0.000000171 5 6 -0.000000161 0.000000190 -0.000000269 6 6 0.000000527 -0.000000396 0.000000352 7 1 0.000000062 -0.000000028 0.000000003 8 1 0.000000030 0.000000030 -0.000000009 9 1 0.000000033 -0.000000145 0.000000068 10 1 -0.000000174 0.000000032 -0.000000074 11 8 0.000000065 0.000000337 -0.000000044 12 6 0.000000178 0.000000389 -0.000000112 13 1 0.000000006 -0.000000089 0.000000076 14 1 0.000000132 -0.000000022 0.000000017 15 6 -0.000000322 0.000000081 -0.000000219 16 1 0.000000040 0.000000013 0.000000058 17 1 0.000000053 -0.000000046 0.000000015 18 16 -0.000000065 -0.000000381 -0.000000050 19 8 0.000000057 0.000000131 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000656 RMS 0.000000229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000516 RMS 0.000000116 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01231 0.01300 0.01584 0.01719 0.01842 Eigenvalues --- 0.01934 0.02027 0.02086 0.02188 0.02392 Eigenvalues --- 0.02429 0.02506 0.02846 0.03062 0.04579 Eigenvalues --- 0.05710 0.07063 0.12516 0.15885 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19309 0.21355 0.21998 0.22422 0.24356 Eigenvalues --- 0.24718 0.24847 0.25000 0.33952 0.34770 Eigenvalues --- 0.34800 0.34859 0.35066 0.35287 0.35457 Eigenvalues --- 0.35548 0.35601 0.35670 0.36942 0.37992 Eigenvalues --- 0.50163 0.51277 0.51753 0.53408 0.95130 Eigenvalues --- 1.07572 RFO step: Lambda= 0.00000000D+00 EMin= 1.23142213D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75963 0.00000 0.00000 0.00000 0.00000 2.75963 R7 2.59701 0.00000 0.00000 0.00000 0.00000 2.59701 R8 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58598 0.00000 0.00000 0.00000 0.00000 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 3.97413 0.00000 0.00000 0.00000 0.00000 3.97413 R14 4.08153 0.00000 0.00000 0.00000 0.00000 4.08153 R15 2.74355 0.00000 0.00000 0.00000 0.00000 2.74355 R16 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R19 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A12 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A20 1.98698 0.00000 0.00000 0.00000 0.00000 1.98698 A21 1.70428 0.00000 0.00000 0.00000 0.00000 1.70428 A22 2.13293 0.00000 0.00000 0.00000 0.00000 2.13293 A23 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A24 1.74819 0.00000 0.00000 0.00000 0.00000 1.74819 A25 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A26 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A27 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A28 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A29 2.27715 0.00000 0.00000 0.00000 0.00000 2.27715 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00780 0.00000 0.00000 0.00000 0.00000 0.00779 D5 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D6 3.13267 0.00000 0.00000 0.00000 0.00000 3.13267 D7 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D8 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00373 D9 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D10 -3.02145 0.00000 0.00000 0.00000 0.00000 -3.02145 D11 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D12 0.12161 0.00000 0.00000 0.00000 0.00000 0.12161 D13 -0.02041 0.00000 0.00000 0.00000 0.00000 -0.02041 D14 -3.03844 0.00000 0.00000 0.00000 0.00000 -3.03844 D15 2.99649 0.00000 0.00000 0.00000 0.00000 2.99649 D16 -0.02154 0.00000 0.00000 0.00000 0.00000 -0.02154 D17 -2.79862 0.00000 0.00000 0.00000 0.00000 -2.79862 D18 -0.04716 0.00000 0.00000 0.00000 0.00000 -0.04716 D19 0.47120 0.00000 0.00000 0.00000 0.00000 0.47120 D20 -3.06052 0.00000 0.00000 0.00000 0.00000 -3.06052 D21 0.03413 0.00000 0.00000 0.00000 0.00000 0.03413 D22 -3.11818 0.00000 0.00000 0.00000 0.00000 -3.11818 D23 3.05284 0.00000 0.00000 0.00000 0.00000 3.05284 D24 -0.09946 0.00000 0.00000 0.00000 0.00000 -0.09946 D25 1.03562 0.00000 0.00000 0.00000 0.00000 1.03562 D26 2.90588 0.00000 0.00000 0.00000 0.00000 2.90588 D27 -0.37590 0.00000 0.00000 0.00000 0.00000 -0.37590 D28 -1.97943 0.00000 0.00000 0.00000 0.00000 -1.97943 D29 -0.10917 0.00000 0.00000 0.00000 0.00000 -0.10917 D30 2.89224 0.00000 0.00000 0.00000 0.00000 2.89224 D31 -0.02335 0.00000 0.00000 0.00000 0.00000 -0.02336 D32 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D33 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D34 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D35 -0.69728 0.00000 0.00000 0.00000 0.00000 -0.69728 D36 -2.87509 0.00000 0.00000 0.00000 0.00000 -2.87509 D37 1.78155 0.00000 0.00000 0.00000 0.00000 1.78155 D38 2.34451 0.00000 0.00000 0.00000 0.00000 2.34451 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.927920D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,15) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,12) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,12) 2.103 -DE/DX = 0.0 ! ! R14 R(11,14) 2.1599 -DE/DX = 0.0 ! ! R15 R(11,18) 1.4518 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0837 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0827 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5222 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6621 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0388 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5738 -DE/DX = 0.0 ! ! A8 A(2,3,15) 120.4497 -DE/DX = 0.0 ! ! A9 A(4,3,15) 121.5861 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0789 -DE/DX = 0.0 ! ! A11 A(3,4,12) 121.0339 -DE/DX = 0.0 ! ! A12 A(5,4,12) 120.5031 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6831 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9641 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3499 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.89 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8866 -DE/DX = 0.0 ! ! A19 A(12,11,18) 121.3623 -DE/DX = 0.0 ! ! A20 A(14,11,18) 113.8455 -DE/DX = 0.0 ! ! A21 A(4,12,11) 97.6479 -DE/DX = 0.0 ! ! A22 A(4,12,13) 122.2076 -DE/DX = 0.0 ! ! A23 A(4,12,14) 123.997 -DE/DX = 0.0 ! ! A24 A(11,12,13) 100.1637 -DE/DX = 0.0 ! ! A25 A(13,12,14) 113.3652 -DE/DX = 0.0 ! ! A26 A(3,15,16) 122.7956 -DE/DX = 0.0 ! ! A27 A(3,15,17) 121.3445 -DE/DX = 0.0 ! ! A28 A(16,15,17) 112.4718 -DE/DX = 0.0 ! ! A29 A(11,18,19) 130.471 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8433 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.2443 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4658 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4466 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0886 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.4885 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7911 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.214 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1752 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) -173.1163 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9087 -DE/DX = 0.0 ! ! D12 D(8,2,3,15) 6.9677 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1696 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) -174.09 -DE/DX = 0.0 ! ! D15 D(15,3,4,5) 171.6863 -DE/DX = 0.0 ! ! D16 D(15,3,4,12) -1.2341 -DE/DX = 0.0 ! ! D17 D(2,3,15,16) -160.3494 -DE/DX = 0.0 ! ! D18 D(2,3,15,17) -2.7019 -DE/DX = 0.0 ! ! D19 D(4,3,15,16) 26.9975 -DE/DX = 0.0 ! ! D20 D(4,3,15,17) -175.3551 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9554 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.6584 -DE/DX = 0.0 ! ! D23 D(12,4,5,6) 174.9149 -DE/DX = 0.0 ! ! D24 D(12,4,5,9) -5.6988 -DE/DX = 0.0 ! ! D25 D(3,4,12,11) 59.3364 -DE/DX = 0.0 ! ! D26 D(3,4,12,13) 166.4947 -DE/DX = 0.0 ! ! D27 D(3,4,12,14) -21.5377 -DE/DX = 0.0 ! ! D28 D(5,4,12,11) -113.413 -DE/DX = 0.0 ! ! D29 D(5,4,12,13) -6.2548 -DE/DX = 0.0 ! ! D30 D(5,4,12,14) 165.7129 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3381 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.102 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.3025 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.2574 -DE/DX = 0.0 ! ! D35 D(18,11,12,4) -39.9512 -DE/DX = 0.0 ! ! D36 D(18,11,12,13) -164.7307 -DE/DX = 0.0 ! ! D37 D(12,11,18,19) 102.0751 -DE/DX = 0.0 ! ! D38 D(14,11,18,19) 134.3307 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557122 -1.161667 -0.211202 2 6 0 -1.469381 -1.392618 0.561366 3 6 0 -0.531194 -0.325856 0.900683 4 6 0 -0.804258 1.007884 0.372335 5 6 0 -1.977367 1.182946 -0.478409 6 6 0 -2.820106 0.158322 -0.746947 7 1 0 -3.261156 -1.956945 -0.456589 8 1 0 -1.256452 -2.384517 0.958892 9 1 0 -2.151455 2.181112 -0.881236 10 1 0 -3.703123 0.288456 -1.368793 11 8 0 1.725800 1.141563 -0.429073 12 6 0 0.087779 2.031222 0.544619 13 1 0 0.016424 2.958910 -0.010176 14 1 0 0.845103 2.051336 1.320685 15 6 0 0.636824 -0.611214 1.566226 16 1 0 1.203478 0.138860 2.105437 17 1 0 0.868441 -1.617704 1.891157 18 16 0 2.023989 -0.270307 -0.269388 19 8 0 1.775541 -1.372786 -1.138828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457489 1.460586 0.000000 4 C 2.849561 2.498106 1.460335 0.000000 5 C 2.429964 2.823599 2.503956 1.459656 0.000000 6 C 1.448639 2.437531 2.861509 2.457273 1.353579 7 H 1.090113 2.136622 3.457648 3.938740 3.392271 8 H 2.134531 1.089601 2.183454 3.472307 3.913099 9 H 3.433319 3.913805 3.476402 2.182394 1.090372 10 H 2.180870 3.397223 3.948295 3.457242 2.138020 11 O 4.867829 4.196692 3.002597 2.657314 3.703727 12 C 4.214417 3.761344 2.462869 1.368442 2.455807 13 H 4.862377 4.633581 3.452425 2.150892 2.710810 14 H 4.923942 4.218320 2.778783 2.169920 3.457915 15 C 3.696423 2.460983 1.374279 2.474585 3.772736 16 H 4.604378 3.445832 2.162517 2.791030 4.228966 17 H 4.045042 2.698966 2.146832 3.463879 4.642963 18 S 4.667385 3.762096 2.810892 3.169316 4.262216 19 O 4.435880 3.663410 3.252183 3.821854 4.588272 6 7 8 9 10 6 C 0.000000 7 H 2.180181 0.000000 8 H 3.438158 2.491032 0.000000 9 H 2.134668 4.305262 5.003206 0.000000 10 H 1.087817 2.463590 4.306867 2.495502 0.000000 11 O 4.661874 5.871221 4.822190 4.039582 5.575309 12 C 3.692112 5.303137 4.634364 2.658890 4.590133 13 H 4.053644 5.925154 5.577770 2.462400 4.776211 14 H 4.614365 6.007194 4.921811 3.720841 5.570224 15 C 4.230050 4.593149 2.664198 4.643453 5.315908 16 H 4.932109 5.557817 3.705840 4.934226 6.013933 17 H 4.870240 4.762412 2.443827 5.589002 5.929580 18 S 4.886414 5.550905 4.091436 4.880384 5.858389 19 O 4.859818 5.116152 3.823220 5.302626 5.729605 11 12 13 14 15 11 O 0.000000 12 C 2.103017 0.000000 13 H 2.529860 1.083279 0.000000 14 H 2.159854 1.084538 1.811516 0.000000 15 C 2.870421 2.885758 3.951674 2.681948 0.000000 16 H 2.775243 2.694804 3.719892 2.098055 1.083723 17 H 3.705683 3.967021 5.028558 3.713198 1.082704 18 S 1.451824 3.115855 3.811214 3.050923 2.325924 19 O 2.613078 4.155695 4.809567 4.317352 3.032159 16 17 18 19 16 H 0.000000 17 H 1.801023 0.000000 18 S 2.545673 2.796198 0.000000 19 O 3.624581 3.172322 1.425872 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 -2.515609 -1.170973 -0.231179 2 6 0 -1.427868 -1.401924 0.541389 3 6 0 -0.489681 -0.335162 0.880706 4 6 0 -0.762745 0.998578 0.352358 5 6 0 -1.935854 1.173640 -0.498386 6 6 0 -2.778593 0.149016 -0.766924 7 1 0 -3.219643 -1.966251 -0.476566 8 1 0 -1.214939 -2.393823 0.938915 9 1 0 -2.109942 2.171806 -0.901213 10 1 0 -3.661610 0.279150 -1.388770 11 8 0 1.767313 1.132257 -0.449050 12 6 0 0.129292 2.021916 0.524642 13 1 0 0.057937 2.949604 -0.030153 14 1 0 0.886616 2.042030 1.300708 15 6 0 0.678337 -0.620520 1.546249 16 1 0 1.244991 0.129554 2.085460 17 1 0 0.909954 -1.627010 1.871180 18 16 0 2.065502 -0.279613 -0.289365 19 8 0 1.817054 -1.382092 -1.158805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575048 0.8107513 0.6888731 1|1| IMPERIAL COLLEGE-CHWS-125|FOpt|RPM6|ZDO|C8H8O2S1|YTL14|08-Mar-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-2.55712155,-1.16166733,-0.21120168|C,-1.46938055, -1.39261833,0.56136632|C,-0.53119355,-0.32585633,0.90068332|C,-0.80425 755,1.00788367,0.37233532|C,-1.97736655,1.18294567,-0.47840868|C,-2.82 010555,0.15832167,-0.74694668|H,-3.26115555,-1.95694533,-0.45658868|H, -1.25645155,-2.38451733,0.95889232|H,-2.15145455,2.18111167,-0.8812356 8|H,-3.70312255,0.28845567,-1.36879268|O,1.72580045,1.14156267,-0.4290 7268|C,0.08777945,2.03122167,0.54461932|H,0.01642445,2.95890967,-0.010 17568|H,0.84510345,2.05133567,1.32068532|C,0.63682445,-0.61121433,1.56 622632|H,1.20347845,0.13885967,2.10543732|H,0.86844145,-1.61770433,1.8 9115732|S,2.02398945,-0.27030733,-0.26938768|O,1.77554145,-1.37278633, -1.13882768||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=9.7 05e-009|RMSF=2.291e-007|Dipole=-0.1706105,0.5498886,0.9818521|PG=C01 [ X(C8H8O2S1)]||@ NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 14:42:30 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA endo TS irced opt and freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.55712155,-1.16166733,-0.21120168 C,0,-1.46938055,-1.39261833,0.56136632 C,0,-0.53119355,-0.32585633,0.90068332 C,0,-0.80425755,1.00788367,0.37233532 C,0,-1.97736655,1.18294567,-0.47840868 C,0,-2.82010555,0.15832167,-0.74694668 H,0,-3.26115555,-1.95694533,-0.45658868 H,0,-1.25645155,-2.38451733,0.95889232 H,0,-2.15145455,2.18111167,-0.88123568 H,0,-3.70312255,0.28845567,-1.36879268 O,0,1.72580045,1.14156267,-0.42907268 C,0,0.08777945,2.03122167,0.54461932 H,0,0.01642445,2.95890967,-0.01017568 H,0,0.84510345,2.05133567,1.32068532 C,0,0.63682445,-0.61121433,1.56622632 H,0,1.20347845,0.13885967,2.10543732 H,0,0.86844145,-1.61770433,1.89115732 S,0,2.02398945,-0.27030733,-0.26938768 O,0,1.77554145,-1.37278633,-1.13882768 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(11,12) 2.103 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.1599 calculate D2E/DX2 analytically ! ! R15 R(11,18) 1.4518 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0837 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0827 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8151 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5222 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6621 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6003 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3608 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0388 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5738 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 120.4497 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 121.5861 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0789 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 121.0339 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 120.5031 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6831 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.9641 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3499 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2221 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.89 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8866 calculate D2E/DX2 analytically ! ! A19 A(12,11,18) 121.3623 calculate D2E/DX2 analytically ! ! A20 A(14,11,18) 113.8455 calculate D2E/DX2 analytically ! ! A21 A(4,12,11) 97.6479 calculate D2E/DX2 analytically ! ! A22 A(4,12,13) 122.2076 calculate D2E/DX2 analytically ! ! A23 A(4,12,14) 123.997 calculate D2E/DX2 analytically ! ! A24 A(11,12,13) 100.1637 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 113.3652 calculate D2E/DX2 analytically ! ! A26 A(3,15,16) 122.7956 calculate D2E/DX2 analytically ! ! A27 A(3,15,17) 121.3445 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 112.4718 calculate D2E/DX2 analytically ! ! A29 A(11,18,19) 130.471 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8433 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.2443 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.4658 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.4466 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0886 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.4885 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7911 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.214 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1752 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,15) -173.1163 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.9087 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,15) 6.9677 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1696 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,12) -174.09 calculate D2E/DX2 analytically ! ! D15 D(15,3,4,5) 171.6863 calculate D2E/DX2 analytically ! ! D16 D(15,3,4,12) -1.2341 calculate D2E/DX2 analytically ! ! D17 D(2,3,15,16) -160.3494 calculate D2E/DX2 analytically ! ! D18 D(2,3,15,17) -2.7019 calculate D2E/DX2 analytically ! ! D19 D(4,3,15,16) 26.9975 calculate D2E/DX2 analytically ! ! D20 D(4,3,15,17) -175.3551 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9554 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -178.6584 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,6) 174.9149 calculate D2E/DX2 analytically ! ! D24 D(12,4,5,9) -5.6988 calculate D2E/DX2 analytically ! ! D25 D(3,4,12,11) 59.3364 calculate D2E/DX2 analytically ! ! D26 D(3,4,12,13) 166.4947 calculate D2E/DX2 analytically ! ! D27 D(3,4,12,14) -21.5377 calculate D2E/DX2 analytically ! ! D28 D(5,4,12,11) -113.413 calculate D2E/DX2 analytically ! ! D29 D(5,4,12,13) -6.2548 calculate D2E/DX2 analytically ! ! D30 D(5,4,12,14) 165.7129 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3381 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.102 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.3025 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.2574 calculate D2E/DX2 analytically ! ! D35 D(18,11,12,4) -39.9512 calculate D2E/DX2 analytically ! ! D36 D(18,11,12,13) -164.7307 calculate D2E/DX2 analytically ! ! D37 D(12,11,18,19) 102.0751 calculate D2E/DX2 analytically ! ! D38 D(14,11,18,19) 134.3307 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557122 -1.161667 -0.211202 2 6 0 -1.469381 -1.392618 0.561366 3 6 0 -0.531194 -0.325856 0.900683 4 6 0 -0.804258 1.007884 0.372335 5 6 0 -1.977367 1.182946 -0.478409 6 6 0 -2.820106 0.158322 -0.746947 7 1 0 -3.261156 -1.956945 -0.456589 8 1 0 -1.256452 -2.384517 0.958892 9 1 0 -2.151455 2.181112 -0.881236 10 1 0 -3.703123 0.288456 -1.368793 11 8 0 1.725800 1.141563 -0.429073 12 6 0 0.087779 2.031222 0.544619 13 1 0 0.016424 2.958910 -0.010176 14 1 0 0.845103 2.051336 1.320685 15 6 0 0.636824 -0.611214 1.566226 16 1 0 1.203478 0.138860 2.105437 17 1 0 0.868441 -1.617704 1.891157 18 16 0 2.023989 -0.270307 -0.269388 19 8 0 1.775541 -1.372786 -1.138828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457489 1.460586 0.000000 4 C 2.849561 2.498106 1.460335 0.000000 5 C 2.429964 2.823599 2.503956 1.459656 0.000000 6 C 1.448639 2.437531 2.861509 2.457273 1.353579 7 H 1.090113 2.136622 3.457648 3.938740 3.392271 8 H 2.134531 1.089601 2.183454 3.472307 3.913099 9 H 3.433319 3.913805 3.476402 2.182394 1.090372 10 H 2.180870 3.397223 3.948295 3.457242 2.138020 11 O 4.867829 4.196692 3.002597 2.657314 3.703727 12 C 4.214417 3.761344 2.462869 1.368442 2.455807 13 H 4.862377 4.633581 3.452425 2.150892 2.710810 14 H 4.923942 4.218320 2.778783 2.169920 3.457915 15 C 3.696423 2.460983 1.374279 2.474585 3.772736 16 H 4.604378 3.445832 2.162517 2.791030 4.228966 17 H 4.045042 2.698966 2.146832 3.463879 4.642963 18 S 4.667385 3.762096 2.810892 3.169316 4.262216 19 O 4.435880 3.663410 3.252183 3.821854 4.588272 6 7 8 9 10 6 C 0.000000 7 H 2.180181 0.000000 8 H 3.438158 2.491032 0.000000 9 H 2.134668 4.305262 5.003206 0.000000 10 H 1.087817 2.463590 4.306867 2.495502 0.000000 11 O 4.661874 5.871221 4.822190 4.039582 5.575309 12 C 3.692112 5.303137 4.634364 2.658890 4.590133 13 H 4.053644 5.925154 5.577770 2.462400 4.776211 14 H 4.614365 6.007194 4.921811 3.720841 5.570224 15 C 4.230050 4.593149 2.664198 4.643453 5.315908 16 H 4.932109 5.557817 3.705840 4.934226 6.013933 17 H 4.870240 4.762412 2.443827 5.589002 5.929580 18 S 4.886414 5.550905 4.091436 4.880384 5.858389 19 O 4.859818 5.116152 3.823220 5.302626 5.729605 11 12 13 14 15 11 O 0.000000 12 C 2.103017 0.000000 13 H 2.529860 1.083279 0.000000 14 H 2.159854 1.084538 1.811516 0.000000 15 C 2.870421 2.885758 3.951674 2.681948 0.000000 16 H 2.775243 2.694804 3.719892 2.098055 1.083723 17 H 3.705683 3.967021 5.028558 3.713198 1.082704 18 S 1.451824 3.115855 3.811214 3.050923 2.325924 19 O 2.613078 4.155695 4.809567 4.317352 3.032159 16 17 18 19 16 H 0.000000 17 H 1.801023 0.000000 18 S 2.545673 2.796198 0.000000 19 O 3.624581 3.172322 1.425872 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 -2.515609 -1.170973 -0.231179 2 6 0 -1.427868 -1.401924 0.541389 3 6 0 -0.489681 -0.335162 0.880706 4 6 0 -0.762745 0.998578 0.352358 5 6 0 -1.935854 1.173640 -0.498386 6 6 0 -2.778593 0.149016 -0.766924 7 1 0 -3.219643 -1.966251 -0.476566 8 1 0 -1.214939 -2.393823 0.938915 9 1 0 -2.109942 2.171806 -0.901213 10 1 0 -3.661610 0.279150 -1.388770 11 8 0 1.767313 1.132257 -0.449050 12 6 0 0.129292 2.021916 0.524642 13 1 0 0.057937 2.949604 -0.030153 14 1 0 0.886616 2.042030 1.300708 15 6 0 0.678337 -0.620520 1.546249 16 1 0 1.244991 0.129554 2.085460 17 1 0 0.909954 -1.627010 1.871180 18 16 0 2.065502 -0.279613 -0.289365 19 8 0 1.817054 -1.382092 -1.158805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575048 0.8107513 0.6888731 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0620636032 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\ytl14\Desktop\TS yr 3\method 3\DA endo TS irced opt and freq.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) = -0.540825148607E-02 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058300 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243015 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808448 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141888 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079288 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209048 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.857452 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838216 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856481 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846398 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.645447 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.101522 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852580 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848860 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.529613 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826673 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826409 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808469 19 O 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 H 0.000000 11 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.621893 Mulliken charges: 1 1 C -0.058300 2 C -0.243015 3 C 0.191552 4 C -0.141888 5 C -0.079288 6 C -0.209048 7 H 0.142548 8 H 0.161784 9 H 0.143519 10 H 0.153602 11 O -0.645447 12 C -0.101522 13 H 0.147420 14 H 0.151140 15 C -0.529613 16 H 0.173327 17 H 0.173591 18 S 1.191531 19 O -0.621893 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084248 2 C -0.081231 3 C 0.191552 4 C -0.141888 5 C 0.064231 6 C -0.055446 11 O -0.645447 12 C 0.197037 15 C -0.182696 18 S 1.191531 19 O -0.621893 APT charges: 1 1 C 0.092184 2 C -0.377284 3 C 0.421770 4 C -0.389262 5 C 0.002263 6 C -0.388825 7 H 0.172866 8 H 0.181020 9 H 0.161267 10 H 0.194629 11 O -0.518863 12 C 0.035344 13 H 0.187672 14 H 0.133652 15 C -0.820279 16 H 0.186403 17 H 0.226170 18 S 1.084106 19 O -0.584842 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265050 2 C -0.196264 3 C 0.421770 4 C -0.389262 5 C 0.163530 6 C -0.194196 11 O -0.518863 12 C 0.356668 15 C -0.407706 18 S 1.084106 19 O -0.584842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3977 Z= 2.4956 Tot= 2.8930 N-N= 3.410620636032D+02 E-N=-6.107043155079D+02 KE=-3.438851053144D+01 Exact polarizability: 132.263 0.514 127.163 18.906 -2.748 59.994 Approx polarizability: 99.473 5.277 124.268 19.028 1.582 50.910 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.5392 -1.3296 -0.5791 -0.0212 0.4133 0.9029 Low frequencies --- 1.9069 63.4749 84.1259 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2403315 16.0799427 44.7140248 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -333.5392 63.4749 84.1259 Red. masses -- 7.0649 7.4400 5.2916 Frc consts -- 0.4631 0.0177 0.0221 IR Inten -- 32.7137 1.6158 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.12 -0.06 0.00 -0.22 0.04 0.20 2 6 -0.01 -0.02 -0.02 0.03 0.01 0.15 -0.20 0.02 0.17 3 6 0.00 0.00 0.06 0.03 0.02 0.10 -0.06 -0.05 -0.01 4 6 -0.03 0.07 0.04 0.06 -0.01 0.02 0.01 -0.06 -0.08 5 6 -0.05 0.01 -0.01 0.16 -0.09 -0.15 0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 -0.11 -0.18 -0.06 -0.01 -0.01 7 1 0.00 -0.01 -0.02 0.13 -0.07 0.01 -0.34 0.10 0.38 8 1 0.00 -0.02 -0.02 -0.04 0.05 0.29 -0.30 0.05 0.31 9 1 -0.05 0.00 -0.02 0.21 -0.12 -0.26 0.18 -0.11 -0.32 10 1 0.00 -0.04 -0.04 0.30 -0.18 -0.32 -0.03 -0.01 -0.04 11 8 0.30 -0.10 -0.15 0.08 0.04 0.14 0.11 0.04 0.13 12 6 -0.32 0.17 0.22 0.01 0.02 0.07 -0.01 -0.06 -0.03 13 1 -0.44 0.26 0.40 0.04 0.00 0.04 0.04 -0.06 -0.05 14 1 0.05 0.00 -0.14 -0.04 0.05 0.12 -0.09 -0.04 0.05 15 6 -0.22 0.01 0.26 0.03 0.04 0.10 -0.05 -0.08 -0.05 16 1 0.03 0.04 -0.06 0.07 0.06 0.03 0.01 -0.10 -0.09 17 1 -0.15 0.02 0.25 0.03 0.06 0.15 -0.08 -0.09 -0.04 18 16 0.09 -0.01 -0.13 -0.10 -0.02 -0.04 0.08 0.02 0.00 19 8 0.03 -0.05 -0.02 -0.42 0.14 -0.16 0.17 0.14 -0.16 4 5 6 A A A Frequencies -- 115.1386 176.7742 224.0159 Red. masses -- 6.5563 8.9273 4.8682 Frc consts -- 0.0512 0.1644 0.1439 IR Inten -- 2.6427 1.3604 19.2364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 0.10 -0.03 -0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 3 6 0.03 0.02 -0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 -0.03 0.01 -0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 5 6 -0.16 -0.01 0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 6 6 -0.19 -0.02 0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 7 1 0.01 -0.08 0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 8 1 0.25 -0.06 -0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 9 1 -0.25 0.00 0.11 -0.24 0.07 0.18 0.00 0.03 0.16 10 1 -0.32 -0.01 0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 11 8 0.28 -0.01 0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 12 6 -0.04 0.03 -0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 13 1 -0.06 0.00 -0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 14 1 -0.02 0.08 -0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 15 6 0.02 0.08 -0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 16 1 -0.08 0.12 -0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 17 1 0.02 0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 18 16 0.08 -0.07 0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 19 8 -0.21 0.10 -0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 7 8 9 A A A Frequencies -- 242.6942 295.1940 304.7201 Red. masses -- 3.9086 14.1869 9.0959 Frc consts -- 0.1356 0.7284 0.4976 IR Inten -- 0.1964 60.1297 71.1416 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 0.01 -0.03 0.02 2 6 -0.15 0.05 0.16 -0.02 0.00 0.04 -0.01 -0.01 0.05 3 6 -0.09 0.02 0.09 -0.04 0.04 0.02 0.04 -0.02 -0.04 4 6 -0.10 0.02 0.11 0.01 0.01 -0.04 0.06 0.02 0.03 5 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 0.01 -0.01 0.07 6 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 0.07 -0.04 -0.02 7 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 -0.03 -0.01 0.07 8 1 -0.28 0.10 0.37 -0.02 0.03 0.10 -0.06 0.02 0.14 9 1 -0.27 0.09 0.36 -0.15 0.01 0.15 -0.04 0.00 0.11 10 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 0.12 -0.04 -0.09 11 8 0.08 0.01 -0.03 0.27 0.22 0.48 0.34 0.09 -0.25 12 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 -0.04 0.09 -0.04 13 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 -0.22 0.11 0.02 14 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 0.18 0.11 -0.26 15 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 0.08 -0.18 -0.16 16 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 0.05 -0.33 0.09 17 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 0.02 -0.27 -0.36 18 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 -0.31 0.01 0.18 19 8 -0.06 0.01 0.03 0.15 -0.34 0.22 0.12 0.06 -0.02 10 11 12 A A A Frequencies -- 348.7862 420.3164 434.7323 Red. masses -- 2.7517 2.6373 2.5784 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2703 2.7063 9.3394 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 0.03 0.03 -0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 0.06 0.01 0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 0.05 0.01 0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 5 6 0.05 -0.01 0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 6 6 0.02 0.02 0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 1 0.02 0.02 0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 8 1 0.03 0.01 -0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 9 1 0.06 -0.01 -0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 10 1 0.02 0.04 0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 11 8 -0.09 -0.02 0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 12 6 -0.10 0.17 -0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 13 1 -0.29 0.05 -0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 14 1 -0.04 0.44 -0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 15 6 -0.02 -0.24 0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 16 1 0.12 -0.43 0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 17 1 -0.17 -0.34 -0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 18 16 0.03 0.01 -0.02 0.02 0.00 0.01 0.01 0.00 -0.01 19 8 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 448.0502 490.0982 558.0273 Red. masses -- 2.8207 4.8933 6.7870 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1141 0.6697 1.6887 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 8 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 9 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 10 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 11 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 12 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 13 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 14 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 15 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 16 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 17 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 18 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 19 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 16 17 18 A A A Frequencies -- 702.8759 711.0940 747.8097 Red. masses -- 1.1924 2.2615 1.1285 Frc consts -- 0.3471 0.6737 0.3718 IR Inten -- 23.6058 0.2228 5.8783 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 5 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 6 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 7 1 0.10 -0.04 -0.13 0.04 -0.01 -0.08 0.06 -0.03 -0.09 8 1 0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 9 1 0.17 -0.08 -0.27 -0.13 0.06 0.22 0.06 -0.03 -0.11 10 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 11 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 12 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 13 1 -0.36 0.21 0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 14 1 0.46 -0.23 -0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 15 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 16 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 17 1 -0.06 0.02 0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 18 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 19 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 812.5984 821.9251 853.9988 Red. masses -- 1.2638 5.8127 2.9232 Frc consts -- 0.4917 2.3136 1.2561 IR Inten -- 41.5140 3.1832 32.6327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 -0.03 -0.03 -0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 -0.05 -0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 0.06 -0.10 0.07 4 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 0.01 0.14 -0.01 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 -0.10 0.08 -0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 -0.06 0.01 -0.03 7 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 -0.10 0.05 -0.08 8 1 0.13 -0.05 -0.20 0.01 0.23 0.01 -0.17 -0.18 0.00 9 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 -0.15 0.03 -0.18 10 1 0.33 -0.13 -0.48 0.26 0.07 0.19 -0.06 -0.13 -0.06 11 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.13 0.02 12 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 0.07 0.13 -0.01 13 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 0.52 0.14 -0.02 14 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 0.12 -0.15 -0.03 15 6 0.00 0.00 0.03 0.14 0.00 0.09 0.10 -0.07 0.07 16 1 -0.20 0.00 0.24 0.30 -0.15 0.12 0.11 0.12 -0.17 17 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 0.55 0.02 -0.03 18 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.03 -0.01 19 8 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 0.08 0.05 22 23 24 A A A Frequencies -- 894.0864 898.2645 948.7416 Red. masses -- 2.8679 1.9792 1.5131 Frc consts -- 1.3507 0.9409 0.8024 IR Inten -- 59.2721 44.1671 4.0277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 2 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 4 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 5 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 6 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 7 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 8 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 9 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 10 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 11 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 12 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 13 1 -0.08 0.15 0.16 -0.01 0.14 0.15 -0.32 -0.21 -0.22 14 1 0.01 0.10 0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 15 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 16 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 17 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 18 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 19 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 958.9932 962.0445 985.2736 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9129 2.9379 2.9918 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 -0.05 -0.09 0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 -0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 0.00 -0.03 0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 6 6 0.02 0.01 -0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 7 1 -0.13 0.11 -0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 8 1 0.06 -0.16 -0.22 -0.22 0.03 0.27 0.21 -0.10 -0.34 9 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 10 1 -0.14 0.19 0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 11 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 12 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 13 1 0.19 0.11 0.11 0.22 0.16 0.17 0.03 0.01 0.01 14 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 15 6 0.03 0.12 0.02 0.00 0.02 0.01 0.01 0.01 0.00 16 1 0.37 -0.34 0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 17 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 18 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1037.4681 1054.7830 1106.1972 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2946 IR Inten -- 112.2609 6.1899 5.1999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.04 0.00 0.00 -0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 0.01 0.04 -0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.10 -0.11 0.09 7 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 8 1 -0.07 0.00 0.07 0.00 0.00 0.01 -0.50 -0.15 -0.30 9 1 -0.02 0.01 0.00 -0.04 0.02 0.02 -0.46 -0.25 -0.25 10 1 -0.01 -0.01 0.01 -0.01 -0.04 -0.01 0.03 -0.32 0.11 11 8 0.02 -0.07 0.00 0.02 -0.04 -0.01 0.00 0.00 0.00 12 6 0.00 0.02 0.00 0.09 -0.03 -0.08 0.01 -0.01 0.01 13 1 -0.01 0.03 0.03 -0.43 0.23 0.41 -0.05 -0.02 -0.02 14 1 -0.02 0.01 0.03 -0.50 0.29 0.47 0.02 0.05 0.00 15 6 0.09 -0.01 -0.08 -0.01 -0.01 0.02 0.00 0.02 0.00 16 1 -0.46 -0.05 0.56 0.05 0.01 -0.08 0.05 -0.03 0.00 17 1 -0.39 0.06 0.52 0.08 0.00 -0.05 -0.05 -0.02 -0.04 18 16 0.00 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 19 8 0.01 0.04 0.03 0.01 0.04 0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1167.2165 1185.7578 1194.5104 Red. masses -- 1.3588 13.5004 1.0618 Frc consts -- 1.0907 11.1838 0.8926 IR Inten -- 6.2887 185.3532 2.8640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 4 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 8 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 9 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 10 1 0.13 0.54 -0.07 0.07 0.31 -0.04 0.14 0.62 -0.08 11 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 12 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 13 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 14 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 15 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 16 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 17 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 18 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 19 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1272.7795 1307.3460 1322.7614 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4719 20.4069 25.6492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 4 6 0.06 -0.05 0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 5 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 7 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 8 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 9 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 10 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 13 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 14 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 15 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 16 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 17 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.2619 1382.5839 1446.7289 Red. masses -- 1.8925 1.9372 6.5340 Frc consts -- 2.0601 2.1817 8.0575 IR Inten -- 5.7093 10.9787 22.7805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.16 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 8 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 9 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 10 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 13 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 14 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 15 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 16 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 17 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1575.2399 1650.1221 1661.8491 Red. masses -- 8.4143 9.6651 9.8385 Frc consts -- 12.3016 15.5056 16.0089 IR Inten -- 116.1829 76.1534 9.7631 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.17 0.03 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 8 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 9 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 10 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 11 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 12 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 13 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 14 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 15 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 16 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 17 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 18 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.5482 2708.0645 2717.0957 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0523 4.7360 4.7625 IR Inten -- 37.1675 39.7845 50.7787 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.26 -0.08 0.00 0.00 0.00 -0.01 -0.02 0.00 8 1 0.04 0.18 -0.03 0.00 -0.01 0.00 -0.01 0.06 -0.02 9 1 -0.10 0.13 -0.10 0.01 -0.05 0.02 0.00 0.01 0.00 10 1 -0.08 0.22 -0.12 -0.01 0.00 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.02 0.00 0.05 -0.04 0.07 0.00 0.00 0.00 13 1 -0.01 0.02 -0.01 -0.01 0.53 -0.29 0.00 0.00 0.00 14 1 0.01 0.01 -0.02 -0.56 -0.06 -0.56 -0.01 0.00 -0.01 15 6 -0.02 0.01 -0.02 0.00 0.00 0.00 0.02 0.08 0.02 16 1 -0.01 0.01 0.01 0.00 0.01 0.00 -0.44 -0.52 -0.42 17 1 0.00 0.02 0.00 0.00 0.01 0.00 0.16 -0.53 0.20 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2743 2747.3618 2756.1456 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8669 53.2045 80.6031 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 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 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 8 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 9 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 10 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 14 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 16 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 17 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.7790 2765.5200 2775.9029 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7822 IR Inten -- 212.2899 203.1493 125.4027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 2 6 0.00 -0.01 0.01 0.01 -0.02 0.01 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 -0.01 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 0.01 0.00 0.01 7 1 0.14 0.16 0.05 0.21 0.23 0.07 -0.08 -0.09 -0.03 8 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 0.03 -0.15 0.06 9 1 0.01 -0.07 0.03 0.05 -0.29 0.12 -0.01 0.08 -0.03 10 1 0.23 -0.03 0.16 0.59 -0.08 0.41 -0.10 0.01 -0.07 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.05 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 13 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 -0.01 0.15 -0.09 14 1 0.38 0.01 0.40 -0.15 0.00 -0.15 0.09 0.00 0.10 15 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.02 -0.04 16 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 0.29 0.39 0.27 17 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 0.17 -0.70 0.23 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.830182226.010782619.84585 X 0.99948 0.01443 0.02897 Y -0.01347 0.99936 -0.03328 Z -0.02943 0.03288 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65750 0.81075 0.68887 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.1 (Joules/Mol) 82.82960 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.33 121.04 165.66 254.34 322.31 (Kelvin) 349.18 424.72 438.42 501.82 604.74 625.48 644.64 705.14 802.88 1011.28 1023.10 1075.93 1169.15 1182.57 1228.71 1286.39 1292.40 1365.03 1379.78 1384.17 1417.59 1492.68 1517.60 1591.57 1679.36 1706.04 1718.63 1831.24 1880.98 1903.16 1955.67 1989.23 2081.52 2266.42 2374.15 2391.03 2497.06 3896.30 3909.29 3948.39 3952.84 3965.47 3973.58 3978.96 3993.90 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.187 99.274 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.779 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721237D-44 -44.141922 -101.640531 Total V=0 0.373704D+17 16.572528 38.159655 Vib (Bot) 0.933977D-58 -58.029664 -133.618239 Vib (Bot) 1 0.325195D+01 0.512143 1.179254 Vib (Bot) 2 0.244644D+01 0.388534 0.894632 Vib (Bot) 3 0.177684D+01 0.249649 0.574838 Vib (Bot) 4 0.113745D+01 0.055934 0.128792 Vib (Bot) 5 0.881492D+00 -0.054782 -0.126139 Vib (Bot) 6 0.806937D+00 -0.093160 -0.214509 Vib (Bot) 7 0.645975D+00 -0.189784 -0.436994 Vib (Bot) 8 0.622435D+00 -0.205906 -0.474116 Vib (Bot) 9 0.529392D+00 -0.276222 -0.636025 Vib (Bot) 10 0.417654D+00 -0.379183 -0.873101 Vib (Bot) 11 0.399312D+00 -0.398688 -0.918013 Vib (Bot) 12 0.383346D+00 -0.416409 -0.958817 Vib (Bot) 13 0.338283D+00 -0.470720 -1.083873 Vib (Bot) 14 0.279056D+00 -0.554308 -1.276342 Vib (V=0) 0.483933D+03 2.684785 6.181947 Vib (V=0) 1 0.379016D+01 0.578658 1.332408 Vib (V=0) 2 0.299701D+01 0.476688 1.097615 Vib (V=0) 3 0.234585D+01 0.370301 0.852649 Vib (V=0) 4 0.174250D+01 0.241172 0.555320 Vib (V=0) 5 0.151342D+01 0.179961 0.414375 Vib (V=0) 6 0.144929D+01 0.161155 0.371072 Vib (V=0) 7 0.131687D+01 0.119544 0.275261 Vib (V=0) 8 0.129839D+01 0.113405 0.261125 Vib (V=0) 9 0.122819D+01 0.089264 0.205539 Vib (V=0) 10 0.115149D+01 0.061259 0.141054 Vib (V=0) 11 0.113988D+01 0.056860 0.130925 Vib (V=0) 12 0.113004D+01 0.053095 0.122256 Vib (V=0) 13 0.110368D+01 0.042845 0.098654 Vib (V=0) 14 0.107260D+01 0.030438 0.070087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902045D+06 5.955228 13.712419 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000092 0.000000405 0.000000020 2 6 -0.000000446 -0.000000331 -0.000000280 3 6 0.000000393 0.000000486 0.000000159 4 6 -0.000000311 -0.000000655 0.000000173 5 6 -0.000000165 0.000000189 -0.000000271 6 6 0.000000528 -0.000000393 0.000000352 7 1 0.000000062 -0.000000028 0.000000004 8 1 0.000000029 0.000000030 -0.000000008 9 1 0.000000033 -0.000000145 0.000000068 10 1 -0.000000174 0.000000032 -0.000000074 11 8 0.000000063 0.000000337 -0.000000047 12 6 0.000000177 0.000000387 -0.000000113 13 1 0.000000005 -0.000000088 0.000000077 14 1 0.000000133 -0.000000023 0.000000017 15 6 -0.000000323 0.000000080 -0.000000218 16 1 0.000000040 0.000000013 0.000000058 17 1 0.000000053 -0.000000046 0.000000015 18 16 -0.000000059 -0.000000380 -0.000000045 19 8 0.000000054 0.000000130 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000655 RMS 0.000000229 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000515 RMS 0.000000116 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03911 0.00558 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03445 0.06440 0.07426 0.08136 0.08681 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14969 0.16478 Eigenvalues --- 0.19684 0.24027 0.26150 0.26251 0.26429 Eigenvalues --- 0.26930 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31185 0.40347 0.41842 0.44152 0.46895 Eigenvalues --- 0.49350 0.60787 0.64173 0.67701 0.70873 Eigenvalues --- 0.89976 Eigenvalue 1 is -3.91D-02 should be greater than 0.000000 Eigenvector: R13 D19 D27 D30 D17 1 -0.70901 0.30531 -0.29619 -0.25694 0.23903 R14 R15 A29 R7 D18 1 -0.17501 0.14836 -0.13240 0.12583 -0.11688 Angle between quadratic step and forces= 62.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75963 0.00000 0.00000 0.00000 0.00000 2.75963 R7 2.59701 0.00000 0.00000 0.00000 0.00000 2.59701 R8 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58598 0.00000 0.00000 0.00000 0.00000 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 3.97413 0.00000 0.00000 0.00000 0.00000 3.97413 R14 4.08153 0.00000 0.00000 0.00000 0.00000 4.08153 R15 2.74355 0.00000 0.00000 0.00000 0.00000 2.74355 R16 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R19 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A12 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A20 1.98698 0.00000 0.00000 0.00000 0.00000 1.98698 A21 1.70428 0.00000 0.00000 0.00000 0.00000 1.70428 A22 2.13293 0.00000 0.00000 0.00000 0.00000 2.13293 A23 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A24 1.74819 0.00000 0.00000 0.00000 0.00000 1.74819 A25 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A26 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A27 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A28 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A29 2.27715 0.00000 0.00000 0.00000 0.00000 2.27715 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D5 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D6 3.13267 0.00000 0.00000 0.00000 0.00000 3.13267 D7 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D8 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00373 D9 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D10 -3.02145 0.00000 0.00000 0.00000 0.00000 -3.02145 D11 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D12 0.12161 0.00000 0.00000 0.00000 0.00000 0.12161 D13 -0.02041 0.00000 0.00000 0.00000 0.00000 -0.02041 D14 -3.03844 0.00000 0.00000 0.00000 0.00000 -3.03844 D15 2.99649 0.00000 0.00000 0.00000 0.00000 2.99649 D16 -0.02154 0.00000 0.00000 0.00000 0.00000 -0.02154 D17 -2.79862 0.00000 0.00000 0.00000 0.00000 -2.79862 D18 -0.04716 0.00000 0.00000 0.00000 0.00000 -0.04716 D19 0.47120 0.00000 0.00000 0.00000 0.00000 0.47120 D20 -3.06052 0.00000 0.00000 0.00000 0.00000 -3.06052 D21 0.03413 0.00000 0.00000 0.00000 0.00000 0.03413 D22 -3.11818 0.00000 0.00000 0.00000 0.00000 -3.11818 D23 3.05284 0.00000 0.00000 0.00000 0.00000 3.05284 D24 -0.09946 0.00000 0.00000 0.00000 0.00000 -0.09946 D25 1.03562 0.00000 0.00000 0.00000 0.00000 1.03562 D26 2.90588 0.00000 0.00000 0.00000 0.00000 2.90588 D27 -0.37590 0.00000 0.00000 0.00000 0.00000 -0.37590 D28 -1.97943 0.00000 0.00000 0.00000 0.00000 -1.97943 D29 -0.10917 0.00000 0.00000 0.00000 0.00000 -0.10917 D30 2.89224 0.00000 0.00000 0.00000 0.00000 2.89224 D31 -0.02335 0.00000 0.00000 0.00000 0.00000 -0.02336 D32 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D33 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D34 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D35 -0.69728 0.00000 0.00000 0.00000 0.00000 -0.69728 D36 -2.87509 0.00000 0.00000 0.00000 0.00000 -2.87509 D37 1.78155 0.00000 0.00000 0.00000 0.00000 1.78155 D38 2.34451 0.00000 0.00000 0.00000 0.00000 2.34451 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-2.467222D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,15) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,12) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,12) 2.103 -DE/DX = 0.0 ! ! R14 R(11,14) 2.1599 -DE/DX = 0.0 ! ! R15 R(11,18) 1.4518 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0837 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0827 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5222 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6621 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0388 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5738 -DE/DX = 0.0 ! ! A8 A(2,3,15) 120.4497 -DE/DX = 0.0 ! ! A9 A(4,3,15) 121.5861 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0789 -DE/DX = 0.0 ! ! A11 A(3,4,12) 121.0339 -DE/DX = 0.0 ! ! A12 A(5,4,12) 120.5031 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6831 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9641 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3499 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.89 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8866 -DE/DX = 0.0 ! ! A19 A(12,11,18) 121.3623 -DE/DX = 0.0 ! ! A20 A(14,11,18) 113.8455 -DE/DX = 0.0 ! ! A21 A(4,12,11) 97.6479 -DE/DX = 0.0 ! ! A22 A(4,12,13) 122.2076 -DE/DX = 0.0 ! ! A23 A(4,12,14) 123.997 -DE/DX = 0.0 ! ! A24 A(11,12,13) 100.1637 -DE/DX = 0.0 ! ! A25 A(13,12,14) 113.3652 -DE/DX = 0.0 ! ! A26 A(3,15,16) 122.7956 -DE/DX = 0.0 ! ! A27 A(3,15,17) 121.3445 -DE/DX = 0.0 ! ! A28 A(16,15,17) 112.4718 -DE/DX = 0.0 ! ! A29 A(11,18,19) 130.471 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8433 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.2443 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4658 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4466 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0886 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.4885 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7911 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.214 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1752 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) -173.1163 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9087 -DE/DX = 0.0 ! ! D12 D(8,2,3,15) 6.9677 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1696 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) -174.09 -DE/DX = 0.0 ! ! D15 D(15,3,4,5) 171.6863 -DE/DX = 0.0 ! ! D16 D(15,3,4,12) -1.2341 -DE/DX = 0.0 ! ! D17 D(2,3,15,16) -160.3494 -DE/DX = 0.0 ! ! D18 D(2,3,15,17) -2.7019 -DE/DX = 0.0 ! ! D19 D(4,3,15,16) 26.9975 -DE/DX = 0.0 ! ! D20 D(4,3,15,17) -175.3551 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9554 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.6584 -DE/DX = 0.0 ! ! D23 D(12,4,5,6) 174.9149 -DE/DX = 0.0 ! ! D24 D(12,4,5,9) -5.6988 -DE/DX = 0.0 ! ! D25 D(3,4,12,11) 59.3364 -DE/DX = 0.0 ! ! D26 D(3,4,12,13) 166.4947 -DE/DX = 0.0 ! ! D27 D(3,4,12,14) -21.5377 -DE/DX = 0.0 ! ! D28 D(5,4,12,11) -113.413 -DE/DX = 0.0 ! ! D29 D(5,4,12,13) -6.2548 -DE/DX = 0.0 ! ! D30 D(5,4,12,14) 165.7129 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3381 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.102 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.3025 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.2574 -DE/DX = 0.0 ! ! D35 D(18,11,12,4) -39.9512 -DE/DX = 0.0 ! ! D36 D(18,11,12,13) -164.7307 -DE/DX = 0.0 ! ! D37 D(12,11,18,19) 102.0751 -DE/DX = 0.0 ! ! D38 D(14,11,18,19) 134.3307 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-125|Freq|RPM6|ZDO|C8H8O2S1|YTL14|08-Mar-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-2.55712155,-1.16166733,-0.21120168|C,-1.4693 8055,-1.39261833,0.56136632|C,-0.53119355,-0.32585633,0.90068332|C,-0. 80425755,1.00788367,0.37233532|C,-1.97736655,1.18294567,-0.47840868|C, -2.82010555,0.15832167,-0.74694668|H,-3.26115555,-1.95694533,-0.456588 68|H,-1.25645155,-2.38451733,0.95889232|H,-2.15145455,2.18111167,-0.88 123568|H,-3.70312255,0.28845567,-1.36879268|O,1.72580045,1.14156267,-0 .42907268|C,0.08777945,2.03122167,0.54461932|H,0.01642445,2.95890967,- 0.01017568|H,0.84510345,2.05133567,1.32068532|C,0.63682445,-0.61121433 ,1.56622632|H,1.20347845,0.13885967,2.10543732|H,0.86844145,-1.6177043 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 14:42:34 2017.