Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7992. 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 02-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ja1915\exoPM6TSopt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.64146 -0.26913 -0.39369 O -0.89188 0.80015 -1.16548 O -1.67887 -1.67621 -0.64468 C 0.61916 1.40873 -0.60735 C 1.3716 0.12456 -0.43877 C 0.87898 -0.74042 0.66679 C -0.17681 -0.14308 1.50339 C -0.24349 1.25663 1.63114 C 0.18768 2.06113 0.59073 H 0.85561 2.01069 -1.49209 H -0.61752 -0.78065 2.26474 H -0.71371 1.69529 2.51183 H 0.08966 3.1385 0.61566 C 2.41032 -0.17057 -1.22887 C 1.34747 -1.97753 0.89228 H 2.99459 -1.07587 -1.12793 H 2.75274 0.46734 -2.03111 H 2.10903 -2.44932 0.29125 H 0.98949 -2.60816 1.692 Add virtual bond connecting atoms C4 and O2 Dist= 3.25D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5169 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4298 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.722 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.4979 calculate D2E/DX2 analytically ! ! R5 R(4,9) 1.4308 calculate D2E/DX2 analytically ! ! R6 R(4,10) 1.0959 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.4877 calculate D2E/DX2 analytically ! ! R8 R(5,14) 1.338 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4736 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.3419 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.4071 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.0865 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.384 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0905 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.0821 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0822 calculate D2E/DX2 analytically ! ! R17 R(14,17) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0788 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 128.1229 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 121.1885 calculate D2E/DX2 analytically ! ! A3 A(2,4,5) 100.0372 calculate D2E/DX2 analytically ! ! A4 A(2,4,9) 99.6671 calculate D2E/DX2 analytically ! ! A5 A(2,4,10) 96.9949 calculate D2E/DX2 analytically ! ! A6 A(5,4,9) 116.6254 calculate D2E/DX2 analytically ! ! A7 A(5,4,10) 116.9612 calculate D2E/DX2 analytically ! ! A8 A(9,4,10) 119.3807 calculate D2E/DX2 analytically ! ! A9 A(4,5,6) 114.5678 calculate D2E/DX2 analytically ! ! A10 A(4,5,14) 120.8377 calculate D2E/DX2 analytically ! ! A11 A(6,5,14) 124.5868 calculate D2E/DX2 analytically ! ! A12 A(5,6,7) 115.0546 calculate D2E/DX2 analytically ! ! A13 A(5,6,15) 123.0441 calculate D2E/DX2 analytically ! ! A14 A(7,6,15) 121.9004 calculate D2E/DX2 analytically ! ! A15 A(6,7,8) 119.2576 calculate D2E/DX2 analytically ! ! A16 A(6,7,11) 116.7825 calculate D2E/DX2 analytically ! ! A17 A(8,7,11) 120.0598 calculate D2E/DX2 analytically ! ! A18 A(7,8,9) 119.6828 calculate D2E/DX2 analytically ! ! A19 A(7,8,12) 119.5981 calculate D2E/DX2 analytically ! ! A20 A(9,8,12) 120.5044 calculate D2E/DX2 analytically ! ! A21 A(4,9,8) 117.2813 calculate D2E/DX2 analytically ! ! A22 A(4,9,13) 120.038 calculate D2E/DX2 analytically ! ! A23 A(8,9,13) 122.2212 calculate D2E/DX2 analytically ! ! A24 A(5,14,16) 123.2693 calculate D2E/DX2 analytically ! ! A25 A(5,14,17) 123.6527 calculate D2E/DX2 analytically ! ! A26 A(16,14,17) 113.078 calculate D2E/DX2 analytically ! ! A27 A(6,15,18) 123.7801 calculate D2E/DX2 analytically ! ! A28 A(6,15,19) 123.1779 calculate D2E/DX2 analytically ! ! A29 A(18,15,19) 113.0387 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -99.2326 calculate D2E/DX2 analytically ! ! D2 D(1,2,4,5) 53.2825 calculate D2E/DX2 analytically ! ! D3 D(1,2,4,9) -66.1782 calculate D2E/DX2 analytically ! ! D4 D(1,2,4,10) 172.3345 calculate D2E/DX2 analytically ! ! D5 D(2,4,5,6) -68.5383 calculate D2E/DX2 analytically ! ! D6 D(2,4,5,14) 112.4249 calculate D2E/DX2 analytically ! ! D7 D(9,4,5,6) 37.6917 calculate D2E/DX2 analytically ! ! D8 D(9,4,5,14) -141.3451 calculate D2E/DX2 analytically ! ! D9 D(10,4,5,6) -171.7639 calculate D2E/DX2 analytically ! ! D10 D(10,4,5,14) 9.1992 calculate D2E/DX2 analytically ! ! D11 D(2,4,9,8) 69.1305 calculate D2E/DX2 analytically ! ! D12 D(2,4,9,13) -103.2639 calculate D2E/DX2 analytically ! ! D13 D(5,4,9,8) -37.3187 calculate D2E/DX2 analytically ! ! D14 D(5,4,9,13) 150.2869 calculate D2E/DX2 analytically ! ! D15 D(10,4,9,8) 172.88 calculate D2E/DX2 analytically ! ! D16 D(10,4,9,13) 0.4855 calculate D2E/DX2 analytically ! ! D17 D(4,5,6,7) -5.8402 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,15) 173.8146 calculate D2E/DX2 analytically ! ! D19 D(14,5,6,7) 173.1552 calculate D2E/DX2 analytically ! ! D20 D(14,5,6,15) -7.1899 calculate D2E/DX2 analytically ! ! D21 D(4,5,14,16) 178.6242 calculate D2E/DX2 analytically ! ! D22 D(4,5,14,17) -1.3523 calculate D2E/DX2 analytically ! ! D23 D(6,5,14,16) -0.3118 calculate D2E/DX2 analytically ! ! D24 D(6,5,14,17) 179.7117 calculate D2E/DX2 analytically ! ! D25 D(5,6,7,8) -27.3201 calculate D2E/DX2 analytically ! ! D26 D(5,6,7,11) 174.875 calculate D2E/DX2 analytically ! ! D27 D(15,6,7,8) 153.0207 calculate D2E/DX2 analytically ! ! D28 D(15,6,7,11) -4.7842 calculate D2E/DX2 analytically ! ! D29 D(5,6,15,18) -0.5181 calculate D2E/DX2 analytically ! ! D30 D(5,6,15,19) -179.8097 calculate D2E/DX2 analytically ! ! D31 D(7,6,15,18) 179.1136 calculate D2E/DX2 analytically ! ! D32 D(7,6,15,19) -0.178 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) 30.0044 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,12) -155.2921 calculate D2E/DX2 analytically ! ! D35 D(11,7,8,9) -172.9278 calculate D2E/DX2 analytically ! ! D36 D(11,7,8,12) 1.7757 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) 3.3021 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,13) 175.5184 calculate D2E/DX2 analytically ! ! D39 D(12,8,9,4) -171.3526 calculate D2E/DX2 analytically ! ! D40 D(12,8,9,13) 0.8637 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.641457 -0.269126 -0.393694 2 8 0 -0.891881 0.800149 -1.165483 3 8 0 -1.678873 -1.676206 -0.644676 4 6 0 0.619164 1.408730 -0.607350 5 6 0 1.371604 0.124560 -0.438768 6 6 0 0.878975 -0.740415 0.666790 7 6 0 -0.176806 -0.143081 1.503385 8 6 0 -0.243488 1.256626 1.631140 9 6 0 0.187676 2.061125 0.590730 10 1 0 0.855607 2.010693 -1.492093 11 1 0 -0.617519 -0.780654 2.264740 12 1 0 -0.713714 1.695292 2.511829 13 1 0 0.089660 3.138496 0.615658 14 6 0 2.410315 -0.170571 -1.228868 15 6 0 1.347472 -1.977534 0.892280 16 1 0 2.994591 -1.075866 -1.127933 17 1 0 2.752736 0.467341 -2.031107 18 1 0 2.109026 -2.449315 0.291254 19 1 0 0.989485 -2.608159 1.692001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.516862 0.000000 3 O 1.429778 2.650081 0.000000 4 C 2.823341 1.721958 3.846972 0.000000 5 C 3.039006 2.471417 3.548319 1.497891 0.000000 6 C 2.774764 2.977666 3.022951 2.511923 1.487657 7 C 2.400000 2.919567 3.036584 2.738045 2.498232 8 C 2.895201 2.906869 3.980097 2.403777 2.859128 9 C 3.121680 2.416565 4.356360 1.430803 2.492355 10 H 3.555191 2.150769 4.553562 1.095917 2.221091 11 H 2.894371 3.786904 3.223847 3.817288 3.476346 12 H 3.627907 3.788885 4.718268 3.404109 3.939768 13 H 3.953156 3.098992 5.281809 2.183624 3.440785 14 C 4.138126 3.442501 4.396553 2.467529 1.338014 15 C 3.675062 4.118812 3.407609 3.774401 2.488186 16 H 4.762654 4.315728 4.736582 3.476619 2.133086 17 H 4.746834 3.760758 5.114308 2.732293 2.135549 18 H 4.391868 4.656881 3.977668 4.232220 2.775168 19 H 4.091828 4.829215 3.667251 4.643226 3.486251 6 7 8 9 10 6 C 0.000000 7 C 1.473558 0.000000 8 C 2.485572 1.407106 0.000000 9 C 2.886573 2.413361 1.384043 0.000000 10 H 3.497130 3.831124 3.395764 2.187882 0.000000 11 H 2.189648 1.086457 2.166070 3.395049 4.906680 12 H 3.445794 2.164450 1.090483 2.153360 4.312034 13 H 3.958735 3.409958 2.164169 1.082108 2.510225 14 C 2.502647 3.762866 4.154420 3.637517 2.691527 15 C 1.341938 2.462131 3.679247 4.212698 4.672592 16 H 2.794528 4.225125 4.851614 4.546789 3.772892 17 H 3.499758 4.631141 4.797122 3.999214 2.504310 18 H 2.138783 3.465978 4.589511 4.911755 4.964177 19 H 2.133480 2.733573 4.057153 4.863940 5.611610 11 12 13 14 15 11 H 0.000000 12 H 2.490103 0.000000 13 H 4.310372 2.514699 0.000000 14 C 4.663183 5.218603 4.442706 0.000000 15 C 2.679059 4.512325 5.275640 2.982284 0.000000 16 H 4.964345 5.888863 5.407364 1.082185 2.758127 17 H 5.600930 5.844862 4.607864 1.080635 4.061819 18 H 3.756744 5.484212 5.950354 2.755761 1.078784 19 H 2.500053 4.700287 5.915424 4.061043 1.079535 16 17 18 19 16 H 0.000000 17 H 1.804357 0.000000 18 H 2.164412 3.783465 0.000000 19 H 3.784230 5.140942 1.800193 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 16 0 -1.641457 -0.269124 -0.393694 2 8 0 -0.891880 0.800150 -1.165483 3 8 0 -1.678875 -1.676204 -0.644676 4 6 0 0.619165 1.408729 -0.607350 5 6 0 1.371604 0.124559 -0.438768 6 6 0 0.878974 -0.740416 0.666790 7 6 0 -0.176806 -0.143081 1.503385 8 6 0 -0.243487 1.256626 1.631140 9 6 0 0.187678 2.061125 0.590730 10 1 0 0.855609 2.010692 -1.492093 11 1 0 -0.617520 -0.780653 2.264740 12 1 0 -0.713712 1.695293 2.511829 13 1 0 0.089663 3.138496 0.615658 14 6 0 2.410315 -0.170573 -1.228868 15 6 0 1.347470 -1.977535 0.892280 16 1 0 2.994590 -1.075869 -1.127933 17 1 0 2.752736 0.467338 -2.031107 18 1 0 2.109023 -2.449317 0.291254 19 1 0 0.989482 -2.608160 1.692001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2822727 1.1065576 0.9445366 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8254012280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.818845360158E-02 A.U. after 22 cycles NFock= 21 Conv=0.61D-08 -V/T= 1.0002 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=3.05D-01 Max=5.03D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.12D-02 Max=9.55D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.38D-02 Max=2.06D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.22D-03 Max=6.36D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.12D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.16D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.39D-04 Max=1.14D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=4.42D-05 Max=3.14D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.12D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.83D-06 Max=3.99D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=6.69D-07 Max=5.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.20D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=3.46D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=7.10D-09 Max=5.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 111.34 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 -- -1.16816 -1.10899 -1.06251 -1.01087 -0.98683 Alpha occ. eigenvalues -- -0.89591 -0.84817 -0.78258 -0.75704 -0.71429 Alpha occ. eigenvalues -- -0.63378 -0.61687 -0.60283 -0.58717 -0.55535 Alpha occ. eigenvalues -- -0.54172 -0.52000 -0.51539 -0.50902 -0.49054 Alpha occ. eigenvalues -- -0.47708 -0.45644 -0.44910 -0.43177 -0.42481 Alpha occ. eigenvalues -- -0.40188 -0.36570 -0.36042 -0.29862 Alpha virt. eigenvalues -- -0.03058 -0.02209 0.01443 0.03258 0.04748 Alpha virt. eigenvalues -- 0.07776 0.09795 0.13136 0.14110 0.15422 Alpha virt. eigenvalues -- 0.16467 0.17283 0.18902 0.19725 0.20779 Alpha virt. eigenvalues -- 0.21129 0.21233 0.21606 0.22195 0.22598 Alpha virt. eigenvalues -- 0.22969 0.23329 0.24333 0.24707 0.25892 Alpha virt. eigenvalues -- 0.26447 0.27260 0.30165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.856105 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.581590 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.593354 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.822380 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.045430 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.915210 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.376194 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.998345 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.371419 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859853 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.834541 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865094 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.831646 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.312354 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.372375 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837648 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.844867 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842247 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.839346 Mulliken charges: 1 1 S 1.143895 2 O -0.581590 3 O -0.593354 4 C 0.177620 5 C -0.045430 6 C 0.084790 7 C -0.376194 8 C 0.001655 9 C -0.371419 10 H 0.140147 11 H 0.165459 12 H 0.134906 13 H 0.168354 14 C -0.312354 15 C -0.372375 16 H 0.162352 17 H 0.155133 18 H 0.157753 19 H 0.160654 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.143895 2 O -0.581590 3 O -0.593354 4 C 0.317767 5 C -0.045430 6 C 0.084790 7 C -0.210734 8 C 0.136560 9 C -0.203066 14 C 0.005131 15 C -0.053969 APT charges: 1 1 S 1.214345 2 O -0.532239 3 O -0.680345 4 C 0.364130 5 C -0.028157 6 C 0.168235 7 C -0.668017 8 C 0.338134 9 C -0.728855 10 H 0.127371 11 H 0.159953 12 H 0.153014 13 H 0.221243 14 C -0.372050 15 C -0.471848 16 H 0.161226 17 H 0.203719 18 H 0.159502 19 H 0.210650 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.214345 2 O -0.532239 3 O -0.680345 4 C 0.491502 5 C -0.028157 6 C 0.168235 7 C -0.508064 8 C 0.491148 9 C -0.507613 14 C -0.007105 15 C -0.101696 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1844 Y= 1.1845 Z= 1.0212 Tot= 1.5747 N-N= 3.498254012280D+02 E-N=-6.279661658325D+02 KE=-3.452058236844D+01 Exact polarizability: 101.397 10.663 131.543 -2.015 -6.777 101.068 Approx polarizability: 72.682 15.280 125.138 -5.467 -6.315 81.897 Calling FoFJK, ICntrl= 100127 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 16 0.012347055 0.001090177 0.016030719 2 8 0.013546508 0.005415041 0.005009291 3 8 0.000000189 -0.000001400 -0.000018106 4 6 -0.013547498 -0.005434211 -0.004996378 5 6 0.000013819 0.000010310 0.000003812 6 6 -0.000001538 -0.000010560 -0.000002426 7 6 -0.012359069 -0.001029673 -0.016002680 8 6 -0.000000138 -0.000028678 -0.000010804 9 6 0.000003032 -0.000010972 -0.000013323 10 1 0.000001302 0.000000050 0.000001992 11 1 -0.000001259 0.000001608 -0.000002795 12 1 -0.000001209 -0.000002976 0.000001227 13 1 0.000002146 -0.000000429 -0.000000926 14 6 -0.000002830 0.000002938 -0.000001425 15 6 0.000000119 -0.000002129 0.000001626 16 1 -0.000000155 -0.000000305 0.000000441 17 1 -0.000000226 0.000000433 -0.000000324 18 1 -0.000000334 0.000000740 0.000000757 19 1 0.000000087 0.000000036 -0.000000676 ------------------------------------------------------------------- Cartesian Forces: Max 0.016030719 RMS 0.004769180 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057179783 RMS 0.008997036 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.14225 0.00227 0.01045 0.01150 0.01641 Eigenvalues --- 0.01698 0.01796 0.01912 0.02036 0.02232 Eigenvalues --- 0.02663 0.03204 0.04322 0.04482 0.05159 Eigenvalues --- 0.06022 0.06932 0.07673 0.08521 0.08595 Eigenvalues --- 0.09115 0.10130 0.10391 0.10668 0.10766 Eigenvalues --- 0.10837 0.14176 0.14564 0.15036 0.16159 Eigenvalues --- 0.18093 0.19664 0.24933 0.25841 0.26513 Eigenvalues --- 0.26822 0.26964 0.27289 0.27926 0.28118 Eigenvalues --- 0.28364 0.35915 0.37031 0.38933 0.43878 Eigenvalues --- 0.48222 0.50265 0.63831 0.70300 0.75789 Eigenvalues --- 0.77251 Eigenvectors required to have negative eigenvalues: R3 R1 A2 R11 R5 1 -0.60087 0.37105 -0.23133 0.20477 0.19913 D25 R13 D33 D5 A1 1 -0.18978 -0.17934 0.17852 0.17533 -0.15579 RFO step: Lambda0=1.624194781D-02 Lambda=-1.29483151D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.888 Iteration 1 RMS(Cart)= 0.04380023 RMS(Int)= 0.00400381 Iteration 2 RMS(Cart)= 0.00587906 RMS(Int)= 0.00079757 Iteration 3 RMS(Cart)= 0.00000898 RMS(Int)= 0.00079756 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86645 0.00128 0.00000 -0.09297 -0.09297 2.77348 R2 2.70189 0.00000 0.00000 -0.01146 -0.01146 2.69043 R3 3.25403 -0.03183 0.00000 0.23375 0.23375 3.48778 R4 2.83060 -0.00289 0.00000 -0.01317 -0.01281 2.81780 R5 2.70383 -0.00404 0.00000 -0.06357 -0.06318 2.64064 R6 2.07098 0.00000 0.00000 -0.00908 -0.00908 2.06190 R7 2.81126 -0.00404 0.00000 -0.00132 -0.00144 2.80982 R8 2.52848 0.00000 0.00000 0.00307 0.00307 2.53155 R9 2.78462 -0.00140 0.00000 0.00342 0.00296 2.78758 R10 2.53590 0.00000 0.00000 0.00008 0.00008 2.53598 R11 2.65905 0.00029 0.00000 -0.04146 -0.04174 2.61731 R12 2.05311 0.00000 0.00000 0.00390 0.00390 2.05701 R13 2.61546 -0.00334 0.00000 0.04187 0.04199 2.65745 R14 2.06071 0.00000 0.00000 0.00107 0.00107 2.06179 R15 2.04489 0.00000 0.00000 0.00231 0.00231 2.04719 R16 2.04503 0.00000 0.00000 -0.00081 -0.00081 2.04422 R17 2.04210 0.00000 0.00000 -0.00020 -0.00020 2.04190 R18 2.03861 0.00000 0.00000 0.00063 0.00063 2.03923 R19 2.04003 0.00000 0.00000 0.00055 0.00055 2.04057 A1 2.23617 -0.00004 0.00000 0.06731 0.06731 2.30348 A2 2.11514 -0.05718 0.00000 0.00844 0.00844 2.12358 A3 1.74598 -0.01232 0.00000 -0.07783 -0.07721 1.66877 A4 1.73952 -0.01467 0.00000 -0.05225 -0.05126 1.68825 A5 1.69288 0.01904 0.00000 -0.00513 -0.00471 1.68817 A6 2.03550 0.01060 0.00000 0.03466 0.03123 2.06673 A7 2.04136 -0.00425 0.00000 0.00531 0.00147 2.04283 A8 2.08359 -0.00244 0.00000 0.02950 0.02652 2.11011 A9 1.99958 -0.00517 0.00000 0.01100 0.01118 2.01076 A10 2.10902 0.00244 0.00000 -0.00479 -0.00488 2.10414 A11 2.17445 0.00279 0.00000 -0.00628 -0.00638 2.16807 A12 2.00808 -0.00164 0.00000 0.00335 0.00260 2.01068 A13 2.14752 0.00082 0.00000 0.00108 0.00141 2.14893 A14 2.12756 0.00080 0.00000 -0.00435 -0.00402 2.12354 A15 2.08144 0.00340 0.00000 0.01739 0.01544 2.09688 A16 2.03824 -0.00184 0.00000 -0.00491 -0.00516 2.03308 A17 2.09544 -0.00214 0.00000 0.01115 0.01108 2.10652 A18 2.08886 -0.00119 0.00000 0.00791 0.00742 2.09628 A19 2.08738 0.00026 0.00000 0.01220 0.01239 2.09977 A20 2.10320 0.00056 0.00000 -0.02153 -0.02136 2.08184 A21 2.04694 -0.00659 0.00000 0.00815 0.00822 2.05516 A22 2.09506 0.00397 0.00000 0.01724 0.01694 2.11200 A23 2.13316 0.00202 0.00000 -0.02897 -0.02915 2.10401 A24 2.15146 0.00000 0.00000 0.00138 0.00138 2.15284 A25 2.15815 0.00000 0.00000 -0.00124 -0.00124 2.15691 A26 1.97358 0.00000 0.00000 -0.00014 -0.00015 1.97344 A27 2.16037 0.00000 0.00000 -0.00037 -0.00037 2.16000 A28 2.14986 0.00000 0.00000 0.00061 0.00061 2.15047 A29 1.97290 0.00000 0.00000 -0.00022 -0.00022 1.97268 D1 -1.73194 -0.00002 0.00000 -0.04694 -0.04694 -1.77888 D2 0.92995 0.00439 0.00000 0.00525 0.00688 0.93684 D3 -1.15503 0.00122 0.00000 0.00725 0.00547 -1.14956 D4 3.00780 0.00217 0.00000 -0.00917 -0.00902 2.99879 D5 -1.19622 0.02087 0.00000 0.01575 0.01608 -1.18013 D6 1.96218 0.01734 0.00000 0.02048 0.02082 1.98300 D7 0.65784 0.00020 0.00000 -0.07839 -0.07901 0.57883 D8 -2.46694 -0.00334 0.00000 -0.07366 -0.07428 -2.54122 D9 -2.99785 0.00698 0.00000 0.06402 0.06360 -2.93425 D10 0.16056 0.00344 0.00000 0.06874 0.06833 0.22889 D11 1.20656 -0.01944 0.00000 -0.03216 -0.03252 1.17404 D12 -1.80230 -0.01468 0.00000 -0.00040 -0.00019 -1.80249 D13 -0.65133 -0.00014 0.00000 0.07717 0.07783 -0.57351 D14 2.62300 0.00463 0.00000 0.10893 0.11015 2.73315 D15 3.01732 -0.00667 0.00000 -0.06149 -0.06292 2.95441 D16 0.00847 -0.00190 0.00000 -0.02973 -0.03059 -0.02212 D17 -0.10193 0.00457 0.00000 0.01371 0.01321 -0.08872 D18 3.03364 0.00071 0.00000 0.02779 0.02757 3.06121 D19 3.02213 0.00825 0.00000 0.00880 0.00831 3.03044 D20 -0.12549 0.00439 0.00000 0.02289 0.02267 -0.10282 D21 3.11758 0.00191 0.00000 -0.00784 -0.00782 3.10976 D22 -0.02360 0.00191 0.00000 -0.00586 -0.00584 -0.02944 D23 -0.00544 -0.00191 0.00000 -0.00280 -0.00282 -0.00826 D24 3.13656 -0.00191 0.00000 -0.00082 -0.00084 3.13572 D25 -0.47683 -0.00450 0.00000 0.06388 0.06380 -0.41303 D26 3.05214 -0.00241 0.00000 -0.00270 -0.00235 3.04979 D27 2.67072 -0.00069 0.00000 0.04996 0.04965 2.72036 D28 -0.08350 0.00140 0.00000 -0.01662 -0.01651 -0.10001 D29 -0.00904 0.00206 0.00000 -0.00040 -0.00051 -0.00956 D30 -3.13827 0.00206 0.00000 -0.00304 -0.00315 -3.14142 D31 3.12612 -0.00206 0.00000 0.01466 0.01478 3.14090 D32 -0.00311 -0.00206 0.00000 0.01202 0.01214 0.00903 D33 0.52368 0.00416 0.00000 -0.07052 -0.07032 0.45335 D34 -2.71036 -0.00036 0.00000 -0.08911 -0.08908 -2.79944 D35 -3.01816 0.00212 0.00000 -0.00526 -0.00493 -3.02309 D36 0.03099 -0.00241 0.00000 -0.02385 -0.02369 0.00730 D37 0.05763 -0.00357 0.00000 -0.00457 -0.00441 0.05323 D38 3.06337 -0.00831 0.00000 -0.03322 -0.03283 3.03054 D39 -2.99067 0.00101 0.00000 0.01236 0.01236 -2.97831 D40 0.01507 -0.00372 0.00000 -0.01629 -0.01607 -0.00099 Item Value Threshold Converged? Maximum Force 0.057180 0.000450 NO RMS Force 0.008997 0.000300 NO Maximum Displacement 0.180571 0.001800 NO RMS Displacement 0.044421 0.001200 NO Predicted change in Energy= 1.771839D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.607093 -0.294017 -0.369612 2 8 0 -0.911529 0.745339 -1.137705 3 8 0 -1.709814 -1.702629 -0.549122 4 6 0 0.695964 1.455119 -0.573249 5 6 0 1.392834 0.144378 -0.432710 6 6 0 0.882663 -0.730564 0.655894 7 6 0 -0.157431 -0.127863 1.510844 8 6 0 -0.255695 1.249313 1.620435 9 6 0 0.205736 2.074515 0.579428 10 1 0 0.903911 2.033407 -1.474839 11 1 0 -0.608886 -0.778332 2.257811 12 1 0 -0.782885 1.698340 2.463547 13 1 0 0.040446 3.144705 0.610626 14 6 0 2.418387 -0.171192 -1.234763 15 6 0 1.331979 -1.977530 0.865899 16 1 0 2.973905 -1.095882 -1.153880 17 1 0 2.777407 0.470566 -2.026465 18 1 0 2.090271 -2.451394 0.261800 19 1 0 0.962405 -2.614194 1.655896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467663 0.000000 3 O 1.423715 2.641257 0.000000 4 C 2.899140 1.845652 3.969852 0.000000 5 C 3.032446 2.483598 3.612674 1.491114 0.000000 6 C 2.727841 2.935031 3.019588 2.514529 1.486894 7 C 2.380177 2.888937 3.022126 2.752737 2.500968 8 C 2.858047 2.879487 3.941498 2.400054 2.855509 9 C 3.130011 2.442035 4.382896 1.397368 2.481744 10 H 3.597717 2.251355 4.652578 1.091112 2.212128 11 H 2.852075 3.733992 3.153608 3.834819 3.478100 12 H 3.560280 3.727435 4.637021 3.386484 3.941682 13 H 3.937011 3.117671 5.282526 2.164708 3.452458 14 C 4.119231 3.455111 4.456170 2.459519 1.339639 15 C 3.605391 4.057311 3.366060 3.776075 2.488489 16 H 4.716313 4.299646 4.761418 3.468970 2.134975 17 H 4.749062 3.804424 5.200046 2.722791 2.136235 18 H 4.327061 4.603098 3.957131 4.231104 2.776111 19 H 4.011013 4.754187 3.582431 4.647514 3.486726 6 7 8 9 10 6 C 0.000000 7 C 1.475122 0.000000 8 C 2.479135 1.385020 0.000000 9 C 2.886614 2.418656 1.406262 0.000000 10 H 3.489987 3.835602 3.397089 2.170058 0.000000 11 H 2.189324 1.088522 2.154608 3.408712 4.911935 12 H 3.455609 2.152638 1.091051 2.160737 4.297492 13 H 3.965990 3.399889 2.167931 1.083328 2.515893 14 C 2.499186 3.764981 4.161815 3.637350 2.685430 15 C 1.341981 2.460806 3.674581 4.215395 4.663680 16 H 2.789629 4.224107 4.860769 4.551761 3.765679 17 H 3.496830 4.635079 4.806874 3.997102 2.501350 18 H 2.138898 3.465699 4.587448 4.912861 4.953464 19 H 2.134110 2.730735 4.051137 4.869838 5.604027 11 12 13 14 15 11 H 0.000000 12 H 2.491286 0.000000 13 H 4.304076 2.490615 0.000000 14 C 4.661660 5.236486 4.478307 0.000000 15 C 2.672536 4.531793 5.288715 2.975890 0.000000 16 H 4.957506 5.916665 5.449884 1.081755 2.748224 17 H 5.601942 5.860317 4.647174 1.080528 4.055639 18 H 3.750819 5.506633 5.969906 2.747122 1.079115 19 H 2.490311 4.721894 5.925159 4.055127 1.079824 16 17 18 19 16 H 0.000000 17 H 1.803822 0.000000 18 H 2.149970 3.774409 0.000000 19 H 3.774420 5.135149 1.800580 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 16 0 -1.621153 -0.112499 -0.446642 2 8 0 -0.785185 0.837697 -1.189825 3 8 0 -1.871266 -1.502699 -0.624834 4 6 0 0.866943 1.371001 -0.563336 5 6 0 1.408930 -0.007229 -0.389690 6 6 0 0.762415 -0.811765 0.680634 7 6 0 -0.238182 -0.091315 1.490414 8 6 0 -0.188345 1.289168 1.590714 9 6 0 0.402386 2.050020 0.566158 10 1 0 1.173161 1.915471 -1.457935 11 1 0 -0.788017 -0.682018 2.220916 12 1 0 -0.696039 1.800376 2.410047 13 1 0 0.354950 3.132117 0.586575 14 6 0 2.424625 -0.440265 -1.148293 15 6 0 1.062813 -2.098812 0.913408 16 1 0 2.871165 -1.419744 -1.041447 17 1 0 2.883486 0.151577 -1.927209 18 1 0 1.787744 -2.658154 0.342356 19 1 0 0.594100 -2.684444 1.690173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955432 1.1120330 0.9394408 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.0551452307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\exoPM6TSopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998389 0.005850 0.016281 0.054030 Ang= 6.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.994828851213E-02 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=3.68D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.38D-02 Max=9.68D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.49D-02 Max=2.59D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.02D-03 Max=4.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.20D-03 Max=2.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.98D-04 Max=4.45D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.73D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.38D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.15D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 51 RMS=3.09D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 28 RMS=7.34D-07 Max=6.74D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.15D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.63D-08 Max=3.15D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.68D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.23 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. Calling FoFJK, ICntrl= 100127 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 16 -0.000731949 -0.003364639 0.007748782 2 8 0.003093011 0.004247583 -0.005129421 3 8 -0.000493884 -0.000809977 -0.000672225 4 6 0.001404976 -0.001302215 -0.000211569 5 6 0.000990286 -0.000500063 -0.001130117 6 6 0.001547928 -0.000425747 -0.000112016 7 6 -0.004493068 -0.002724090 -0.004465032 8 6 0.000538481 0.002738961 0.002064981 9 6 -0.001431655 0.001701562 0.001885382 10 1 -0.000555115 0.000288443 -0.000810341 11 1 0.000295006 -0.000085502 0.000620798 12 1 -0.000043318 -0.000018519 -0.000001952 13 1 -0.000019573 0.000269975 -0.000183260 14 6 -0.000059181 -0.000160964 0.000197686 15 6 0.000069162 0.000244736 0.000336011 16 1 -0.000046646 0.000033383 -0.000078069 17 1 -0.000032308 -0.000020893 0.000025684 18 1 0.000035680 -0.000024749 -0.000094606 19 1 -0.000067833 -0.000087282 0.000009283 ------------------------------------------------------------------- Cartesian Forces: Max 0.007748782 RMS 0.001901071 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009422776 RMS 0.001693339 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.08975 0.00229 0.01086 0.01180 0.01367 Eigenvalues --- 0.01686 0.01834 0.01919 0.01953 0.02072 Eigenvalues --- 0.02599 0.03003 0.04280 0.04434 0.04822 Eigenvalues --- 0.05530 0.06882 0.07790 0.07971 0.08531 Eigenvalues --- 0.08601 0.10233 0.10382 0.10688 0.10808 Eigenvalues --- 0.10899 0.14090 0.14734 0.15258 0.16071 Eigenvalues --- 0.18314 0.21162 0.25917 0.26368 0.26571 Eigenvalues --- 0.26832 0.26952 0.27540 0.27929 0.28092 Eigenvalues --- 0.28368 0.36713 0.37368 0.39074 0.45479 Eigenvalues --- 0.50453 0.53871 0.62732 0.74867 0.76040 Eigenvalues --- 0.77813 Eigenvectors required to have negative eigenvalues: R3 R1 D25 D33 R13 1 -0.73619 0.25543 -0.19222 0.18375 -0.17884 R5 R11 D34 D13 D27 1 0.17734 0.16377 0.16102 -0.14993 -0.13968 RFO step: Lambda0=7.126903549D-04 Lambda=-1.44744634D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02971102 RMS(Int)= 0.00053125 Iteration 2 RMS(Cart)= 0.00089896 RMS(Int)= 0.00019921 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00019921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77348 0.00724 0.00000 0.00583 0.00583 2.77931 R2 2.69043 0.00092 0.00000 0.00456 0.00456 2.69499 R3 3.48778 -0.00225 0.00000 0.13382 0.13382 3.62160 R4 2.81780 0.00044 0.00000 -0.00675 -0.00674 2.81106 R5 2.64064 0.00258 0.00000 -0.00974 -0.00968 2.63096 R6 2.06190 0.00072 0.00000 0.00055 0.00055 2.06245 R7 2.80982 -0.00033 0.00000 -0.00007 -0.00013 2.80969 R8 2.53155 -0.00016 0.00000 0.00071 0.00071 2.53226 R9 2.78758 0.00120 0.00000 0.00787 0.00781 2.79539 R10 2.53598 -0.00007 0.00000 -0.00100 -0.00100 2.53498 R11 2.61731 0.00304 0.00000 0.00308 0.00308 2.62039 R12 2.05701 0.00035 0.00000 0.00335 0.00335 2.06036 R13 2.65745 0.00006 0.00000 0.00803 0.00809 2.66554 R14 2.06179 0.00001 0.00000 -0.00113 -0.00113 2.06066 R15 2.04719 0.00026 0.00000 0.00210 0.00210 2.04929 R16 2.04422 -0.00006 0.00000 -0.00041 -0.00041 2.04381 R17 2.04190 -0.00004 0.00000 0.00014 0.00014 2.04204 R18 2.03923 0.00009 0.00000 0.00096 0.00096 2.04019 R19 2.04057 0.00008 0.00000 0.00047 0.00047 2.04104 A1 2.30348 -0.00058 0.00000 -0.02108 -0.02108 2.28240 A2 2.12358 -0.00942 0.00000 -0.02604 -0.02604 2.09754 A3 1.66877 -0.00155 0.00000 -0.03093 -0.03074 1.63803 A4 1.68825 -0.00260 0.00000 -0.01673 -0.01643 1.67182 A5 1.68817 0.00282 0.00000 -0.02044 -0.02046 1.66771 A6 2.06673 0.00203 0.00000 0.01803 0.01720 2.08393 A7 2.04283 -0.00093 0.00000 0.00387 0.00290 2.04573 A8 2.11011 -0.00060 0.00000 0.00371 0.00284 2.11295 A9 2.01076 -0.00097 0.00000 0.00034 0.00011 2.01087 A10 2.10414 0.00063 0.00000 0.00159 0.00170 2.10584 A11 2.16807 0.00035 0.00000 -0.00185 -0.00174 2.16633 A12 2.01068 0.00007 0.00000 0.00068 0.00038 2.01106 A13 2.14893 0.00011 0.00000 0.00376 0.00391 2.15284 A14 2.12354 -0.00018 0.00000 -0.00447 -0.00432 2.11922 A15 2.09688 0.00061 0.00000 -0.00588 -0.00646 2.09041 A16 2.03308 -0.00033 0.00000 -0.00355 -0.00374 2.02934 A17 2.10652 -0.00057 0.00000 -0.00386 -0.00409 2.10243 A18 2.09628 -0.00080 0.00000 -0.00606 -0.00613 2.09014 A19 2.09977 0.00029 0.00000 0.00328 0.00325 2.10302 A20 2.08184 0.00042 0.00000 0.00104 0.00101 2.08285 A21 2.05516 -0.00126 0.00000 0.00324 0.00327 2.05843 A22 2.11200 0.00060 0.00000 -0.00019 -0.00022 2.11177 A23 2.10401 0.00054 0.00000 -0.00281 -0.00281 2.10120 A24 2.15284 0.00007 0.00000 0.00122 0.00121 2.15405 A25 2.15691 -0.00005 0.00000 -0.00122 -0.00122 2.15569 A26 1.97344 -0.00002 0.00000 0.00001 0.00001 1.97345 A27 2.16000 -0.00006 0.00000 -0.00112 -0.00112 2.15888 A28 2.15047 0.00005 0.00000 0.00140 0.00140 2.15187 A29 1.97268 0.00001 0.00000 -0.00029 -0.00029 1.97239 D1 -1.77888 -0.00135 0.00000 -0.06482 -0.06482 -1.84369 D2 0.93684 0.00136 0.00000 0.03569 0.03566 0.97250 D3 -1.14956 0.00005 0.00000 0.02617 0.02608 -1.12348 D4 2.99879 0.00061 0.00000 0.03031 0.03043 3.02922 D5 -1.18013 0.00356 0.00000 -0.01846 -0.01833 -1.19846 D6 1.98300 0.00294 0.00000 -0.02235 -0.02226 1.96074 D7 0.57883 0.00009 0.00000 -0.05174 -0.05191 0.52692 D8 -2.54122 -0.00053 0.00000 -0.05563 -0.05584 -2.59706 D9 -2.93425 0.00136 0.00000 0.02070 0.02082 -2.91343 D10 0.22889 0.00074 0.00000 0.01681 0.01688 0.24577 D11 1.17404 -0.00293 0.00000 -0.00377 -0.00380 1.17024 D12 -1.80249 -0.00216 0.00000 -0.00512 -0.00517 -1.80766 D13 -0.57351 -0.00009 0.00000 0.03767 0.03790 -0.53560 D14 2.73315 0.00068 0.00000 0.03632 0.03654 2.76969 D15 2.95441 -0.00137 0.00000 -0.03786 -0.03787 2.91653 D16 -0.02212 -0.00060 0.00000 -0.03921 -0.03924 -0.06136 D17 -0.08872 0.00101 0.00000 0.05485 0.05475 -0.03397 D18 3.06121 0.00021 0.00000 0.05870 0.05861 3.11982 D19 3.03044 0.00165 0.00000 0.05895 0.05889 3.08933 D20 -0.10282 0.00086 0.00000 0.06280 0.06275 -0.04007 D21 3.10976 0.00039 0.00000 0.00679 0.00681 3.11656 D22 -0.02944 0.00032 0.00000 0.00269 0.00272 -0.02673 D23 -0.00826 -0.00027 0.00000 0.00249 0.00247 -0.00579 D24 3.13572 -0.00034 0.00000 -0.00160 -0.00162 3.13411 D25 -0.41303 -0.00145 0.00000 -0.04511 -0.04519 -0.45821 D26 3.04979 -0.00033 0.00000 -0.00015 -0.00022 3.04957 D27 2.72036 -0.00066 0.00000 -0.04886 -0.04892 2.67144 D28 -0.10001 0.00045 0.00000 -0.00389 -0.00396 -0.10396 D29 -0.00956 0.00039 0.00000 0.00234 0.00233 -0.00722 D30 -3.14142 0.00049 0.00000 0.00330 0.00330 -3.13813 D31 3.14090 -0.00046 0.00000 0.00640 0.00640 -3.13588 D32 0.00903 -0.00036 0.00000 0.00736 0.00737 0.01640 D33 0.45335 0.00117 0.00000 0.03120 0.03113 0.48448 D34 -2.79944 0.00021 0.00000 0.01309 0.01309 -2.78635 D35 -3.02309 0.00007 0.00000 -0.01563 -0.01570 -3.03879 D36 0.00730 -0.00089 0.00000 -0.03375 -0.03374 -0.02643 D37 0.05323 -0.00087 0.00000 -0.03057 -0.03046 0.02276 D38 3.03054 -0.00162 0.00000 -0.02897 -0.02885 3.00169 D39 -2.97831 0.00009 0.00000 -0.01278 -0.01278 -2.99109 D40 -0.00099 -0.00067 0.00000 -0.01118 -0.01117 -0.01216 Item Value Threshold Converged? Maximum Force 0.009423 0.000450 NO RMS Force 0.001693 0.000300 NO Maximum Displacement 0.085646 0.001800 NO RMS Displacement 0.029744 0.001200 NO Predicted change in Energy=-4.057497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.610212 -0.291226 -0.348953 2 8 0 -0.922698 0.730920 -1.152474 3 8 0 -1.740347 -1.697821 -0.544912 4 6 0 0.737818 1.474100 -0.549794 5 6 0 1.404211 0.149196 -0.434269 6 6 0 0.888198 -0.726913 0.650538 7 6 0 -0.181050 -0.135054 1.483969 8 6 0 -0.265003 1.242330 1.620201 9 6 0 0.215570 2.078230 0.590658 10 1 0 0.929773 2.052020 -1.455507 11 1 0 -0.633835 -0.792531 2.226568 12 1 0 -0.805683 1.683578 2.458085 13 1 0 0.039773 3.147763 0.625352 14 6 0 2.409100 -0.184109 -1.255694 15 6 0 1.353786 -1.963048 0.884412 16 1 0 2.939467 -1.124839 -1.196853 17 1 0 2.771982 0.457895 -2.045535 18 1 0 2.135592 -2.428505 0.303277 19 1 0 0.976131 -2.599902 1.670766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.470750 0.000000 3 O 1.426129 2.633717 0.000000 4 C 2.944480 1.916469 4.025222 0.000000 5 C 3.047622 2.503743 3.648556 1.487548 0.000000 6 C 2.725961 2.942019 3.046476 2.511548 1.486823 7 C 2.329484 2.872417 2.998334 2.751342 2.504693 8 C 2.835304 2.895138 3.938127 2.401716 2.863924 9 C 3.135390 2.479799 4.401555 1.392245 2.486869 10 H 3.628608 2.295383 4.692551 1.091400 2.211054 11 H 2.799630 3.717831 3.118496 3.837608 3.481456 12 H 3.525136 3.735958 4.617949 3.387272 3.950149 13 H 3.936796 3.150895 5.293206 2.160875 3.460620 14 C 4.121714 3.456705 4.473751 2.457873 1.340013 15 C 3.619594 4.072928 3.418622 3.774963 2.490589 16 H 4.702492 4.285106 4.759621 3.467049 2.135816 17 H 4.758487 3.810874 5.221120 2.721716 2.135947 18 H 4.361699 4.631880 4.034381 4.232237 2.779106 19 H 4.012284 4.761367 3.619701 4.645985 3.488834 6 7 8 9 10 6 C 0.000000 7 C 1.479256 0.000000 8 C 2.479524 1.386648 0.000000 9 C 2.885280 2.419490 1.410544 0.000000 10 H 3.487065 3.828543 3.397508 2.167387 0.000000 11 H 2.191977 1.090295 2.155082 3.411591 4.908566 12 H 3.456433 2.155572 1.090452 2.164715 4.296948 13 H 3.966557 3.400422 2.171010 1.084440 2.514503 14 C 2.498300 3.770549 4.178077 3.652228 2.688607 15 C 1.341453 2.461047 3.665557 4.208770 4.666452 16 H 2.789068 4.231325 4.879335 4.568858 3.768051 17 H 3.495886 4.639976 4.824544 4.013756 2.506611 18 H 2.138222 3.467100 4.579539 4.907110 4.962099 19 H 2.134639 2.729366 4.038034 4.861070 5.605008 11 12 13 14 15 11 H 0.000000 12 H 2.492839 0.000000 13 H 4.306223 2.493500 0.000000 14 C 4.664309 5.255021 4.500379 0.000000 15 C 2.668732 4.520800 5.283382 2.976301 0.000000 16 H 4.959710 5.939017 5.475745 1.081538 2.747479 17 H 5.604821 5.880865 4.672685 1.080602 4.056702 18 H 3.747691 5.495773 5.965815 2.746363 1.079625 19 H 2.483444 4.705628 5.916528 4.056307 1.080074 16 17 18 19 16 H 0.000000 17 H 1.803707 0.000000 18 H 2.143863 3.775342 0.000000 19 H 3.775412 5.136740 1.801043 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 16 0 -1.621462 -0.099127 -0.439482 2 8 0 -0.781777 0.826507 -1.214876 3 8 0 -1.906859 -1.482827 -0.633815 4 6 0 0.924704 1.376448 -0.537868 5 6 0 1.424517 -0.016099 -0.383605 6 6 0 0.759015 -0.813736 0.680127 7 6 0 -0.270888 -0.091511 1.458514 8 6 0 -0.198508 1.287627 1.583157 9 6 0 0.424531 2.050093 0.573157 10 1 0 1.225327 1.917923 -1.436526 11 1 0 -0.831996 -0.683198 2.182260 12 1 0 -0.722014 1.798370 2.391964 13 1 0 0.374330 3.133176 0.593669 14 6 0 2.420430 -0.473891 -1.154460 15 6 0 1.064559 -2.093293 0.942566 16 1 0 2.833139 -1.469611 -1.065364 17 1 0 2.892740 0.112452 -1.929589 18 1 0 1.812433 -2.653533 0.401822 19 1 0 0.578362 -2.672829 1.713482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2989979 1.1021202 0.9338694 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5720500424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\exoPM6TSopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.001317 0.002333 0.004430 Ang= 0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.954462073827E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.99D-01 Max=3.31D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.20D-02 Max=9.89D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.80D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.74D-03 Max=6.41D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.13D-03 Max=1.98D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.07D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.72D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.65D-05 Max=4.45D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.21D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.15D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.16D-07 Max=6.42D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.20D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.93D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.31D-09 Max=4.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.28 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. Calling FoFJK, ICntrl= 100127 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 16 -0.000289352 -0.000143688 0.000037073 2 8 -0.000004021 -0.000044674 -0.000401400 3 8 -0.000028097 -0.000014388 0.000017022 4 6 0.000330252 0.000038080 0.000010924 5 6 0.000269557 -0.000203364 -0.000173912 6 6 -0.000060744 0.000002799 0.000074601 7 6 -0.000125310 -0.000186521 -0.000159153 8 6 0.000159899 0.000241672 0.000107874 9 6 -0.000337758 0.000205262 0.000441365 10 1 0.000005848 0.000125293 -0.000102883 11 1 0.000058829 -0.000027267 0.000097275 12 1 0.000027027 0.000007391 0.000016585 13 1 0.000008720 0.000002375 0.000003867 14 6 -0.000093016 -0.000069823 -0.000027300 15 6 0.000089178 0.000055873 0.000060526 16 1 -0.000015002 -0.000004342 -0.000008345 17 1 0.000004521 0.000003877 0.000006444 18 1 -0.000000773 0.000011496 0.000008911 19 1 0.000000241 -0.000000051 -0.000009473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441365 RMS 0.000140651 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000560517 RMS 0.000132788 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.07394 0.00215 0.01081 0.01147 0.01249 Eigenvalues --- 0.01686 0.01837 0.01926 0.01960 0.02070 Eigenvalues --- 0.02531 0.02974 0.04210 0.04427 0.04709 Eigenvalues --- 0.05414 0.07209 0.07893 0.08479 0.08530 Eigenvalues --- 0.08610 0.10154 0.10344 0.10666 0.10779 Eigenvalues --- 0.10859 0.13992 0.14738 0.15150 0.16086 Eigenvalues --- 0.18462 0.22254 0.25924 0.26465 0.26830 Eigenvalues --- 0.26904 0.27095 0.27646 0.27925 0.28068 Eigenvalues --- 0.28616 0.36656 0.37116 0.39159 0.44851 Eigenvalues --- 0.50207 0.54015 0.62481 0.75581 0.76625 Eigenvalues --- 0.81559 Eigenvectors required to have negative eigenvalues: R3 R1 D25 D33 R13 1 0.76545 -0.23065 0.18982 -0.18368 0.16870 D34 R5 R11 D13 D27 1 -0.16492 -0.16152 -0.15420 0.15132 0.14178 RFO step: Lambda0=7.536011247D-07 Lambda=-1.91118306D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01596780 RMS(Int)= 0.00005713 Iteration 2 RMS(Cart)= 0.00009885 RMS(Int)= 0.00001208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77931 0.00029 0.00000 0.00146 0.00146 2.78078 R2 2.69499 0.00001 0.00000 0.00034 0.00034 2.69533 R3 3.62160 0.00047 0.00000 0.00261 0.00261 3.62421 R4 2.81106 0.00025 0.00000 0.00026 0.00026 2.81132 R5 2.63096 0.00055 0.00000 0.00117 0.00117 2.63214 R6 2.06245 0.00015 0.00000 0.00060 0.00060 2.06305 R7 2.80969 0.00008 0.00000 0.00029 0.00028 2.80997 R8 2.53226 -0.00004 0.00000 -0.00005 -0.00005 2.53221 R9 2.79539 0.00004 0.00000 0.00028 0.00028 2.79566 R10 2.53498 -0.00002 0.00000 -0.00013 -0.00013 2.53485 R11 2.62039 0.00023 0.00000 0.00112 0.00113 2.62152 R12 2.06036 0.00006 0.00000 0.00028 0.00028 2.06064 R13 2.66554 -0.00005 0.00000 -0.00101 -0.00100 2.66454 R14 2.06066 0.00000 0.00000 -0.00005 -0.00005 2.06060 R15 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R16 2.04381 0.00000 0.00000 0.00005 0.00005 2.04386 R17 2.04204 0.00000 0.00000 0.00004 0.00004 2.04208 R18 2.04019 -0.00001 0.00000 -0.00004 -0.00004 2.04015 R19 2.04104 -0.00001 0.00000 -0.00007 -0.00007 2.04097 A1 2.28240 0.00008 0.00000 -0.00130 -0.00130 2.28110 A2 2.09754 0.00056 0.00000 -0.00171 -0.00171 2.09584 A3 1.63803 0.00004 0.00000 -0.00569 -0.00569 1.63234 A4 1.67182 0.00024 0.00000 0.00163 0.00163 1.67346 A5 1.66771 -0.00022 0.00000 0.00067 0.00067 1.66838 A6 2.08393 -0.00006 0.00000 0.00257 0.00255 2.08648 A7 2.04573 0.00004 0.00000 0.00005 0.00006 2.04579 A8 2.11295 0.00001 0.00000 -0.00163 -0.00162 2.11133 A9 2.01087 -0.00007 0.00000 -0.00077 -0.00083 2.01005 A10 2.10584 0.00009 0.00000 0.00086 0.00088 2.10672 A11 2.16633 -0.00002 0.00000 0.00000 0.00002 2.16635 A12 2.01106 0.00012 0.00000 0.00045 0.00039 2.01145 A13 2.15284 -0.00009 0.00000 -0.00007 -0.00005 2.15280 A14 2.11922 -0.00003 0.00000 -0.00042 -0.00039 2.11883 A15 2.09041 0.00000 0.00000 -0.00236 -0.00240 2.08801 A16 2.02934 -0.00002 0.00000 -0.00035 -0.00035 2.02899 A17 2.10243 -0.00001 0.00000 -0.00032 -0.00032 2.10211 A18 2.09014 0.00000 0.00000 -0.00084 -0.00085 2.08929 A19 2.10302 0.00001 0.00000 0.00011 0.00011 2.10313 A20 2.08285 0.00000 0.00000 0.00071 0.00072 2.08357 A21 2.05843 0.00001 0.00000 0.00029 0.00028 2.05871 A22 2.11177 0.00000 0.00000 -0.00060 -0.00060 2.11118 A23 2.10120 0.00001 0.00000 0.00056 0.00056 2.10176 A24 2.15405 0.00000 0.00000 -0.00004 -0.00004 2.15401 A25 2.15569 0.00000 0.00000 -0.00008 -0.00008 2.15561 A26 1.97345 0.00000 0.00000 0.00012 0.00012 1.97356 A27 2.15888 -0.00001 0.00000 -0.00005 -0.00005 2.15883 A28 2.15187 0.00001 0.00000 0.00007 0.00007 2.15193 A29 1.97239 0.00000 0.00000 -0.00001 -0.00001 1.97238 D1 -1.84369 -0.00003 0.00000 -0.00131 -0.00131 -1.84500 D2 0.97250 0.00006 0.00000 0.00513 0.00512 0.97762 D3 -1.12348 0.00009 0.00000 0.00319 0.00320 -1.12028 D4 3.02922 0.00008 0.00000 0.00444 0.00444 3.03366 D5 -1.19846 -0.00031 0.00000 -0.01383 -0.01382 -1.21228 D6 1.96074 -0.00028 0.00000 -0.01925 -0.01925 1.94149 D7 0.52692 -0.00002 0.00000 -0.01485 -0.01485 0.51207 D8 -2.59706 0.00001 0.00000 -0.02027 -0.02028 -2.61734 D9 -2.91343 -0.00008 0.00000 -0.01159 -0.01158 -2.92501 D10 0.24577 -0.00005 0.00000 -0.01701 -0.01701 0.22876 D11 1.17024 0.00020 0.00000 -0.00145 -0.00144 1.16880 D12 -1.80766 0.00011 0.00000 -0.00316 -0.00316 -1.81081 D13 -0.53560 0.00003 0.00000 0.00375 0.00377 -0.53184 D14 2.76969 -0.00006 0.00000 0.00204 0.00205 2.77173 D15 2.91653 0.00009 0.00000 0.00003 0.00004 2.91658 D16 -0.06136 0.00000 0.00000 -0.00168 -0.00168 -0.06304 D17 -0.03397 -0.00001 0.00000 0.02085 0.02086 -0.01311 D18 3.11982 0.00006 0.00000 0.02464 0.02463 -3.13873 D19 3.08933 -0.00004 0.00000 0.02650 0.02650 3.11583 D20 -0.04007 0.00003 0.00000 0.03028 0.03028 -0.00979 D21 3.11656 0.00000 0.00000 0.00557 0.00558 3.12214 D22 -0.02673 -0.00001 0.00000 0.00516 0.00517 -0.02156 D23 -0.00579 0.00003 0.00000 -0.00035 -0.00035 -0.00614 D24 3.13411 0.00003 0.00000 -0.00076 -0.00076 3.13335 D25 -0.45821 -0.00004 0.00000 -0.01789 -0.01790 -0.47611 D26 3.04957 0.00006 0.00000 -0.00911 -0.00912 3.04045 D27 2.67144 -0.00010 0.00000 -0.02159 -0.02159 2.64985 D28 -0.10396 0.00000 0.00000 -0.01281 -0.01282 -0.11678 D29 -0.00722 -0.00003 0.00000 -0.00024 -0.00024 -0.00747 D30 -3.13813 -0.00003 0.00000 -0.00060 -0.00060 -3.13872 D31 -3.13588 0.00004 0.00000 0.00376 0.00376 -3.13213 D32 0.01640 0.00004 0.00000 0.00340 0.00340 0.01980 D33 0.48448 0.00004 0.00000 0.00705 0.00703 0.49151 D34 -2.78635 0.00006 0.00000 0.00687 0.00686 -2.77948 D35 -3.03879 -0.00007 0.00000 -0.00214 -0.00215 -3.04094 D36 -0.02643 -0.00005 0.00000 -0.00231 -0.00232 -0.02875 D37 0.02276 -0.00004 0.00000 -0.00045 -0.00045 0.02231 D38 3.00169 0.00005 0.00000 0.00113 0.00114 3.00284 D39 -2.99109 -0.00006 0.00000 -0.00024 -0.00024 -2.99134 D40 -0.01216 0.00002 0.00000 0.00135 0.00135 -0.01081 Item Value Threshold Converged? Maximum Force 0.000561 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.044233 0.001800 NO RMS Displacement 0.015972 0.001200 NO Predicted change in Energy=-9.233504D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.607793 -0.286074 -0.359642 2 8 0 -0.914742 0.736906 -1.158750 3 8 0 -1.737810 -1.692259 -0.559887 4 6 0 0.743789 1.477232 -0.542840 5 6 0 1.402878 0.147891 -0.434842 6 6 0 0.889058 -0.726167 0.652858 7 6 0 -0.189304 -0.138894 1.478010 8 6 0 -0.270498 1.238534 1.621371 9 6 0 0.217110 2.077495 0.598374 10 1 0 0.941140 2.060598 -1.444273 11 1 0 -0.645652 -0.799057 2.216250 12 1 0 -0.814089 1.676704 2.458950 13 1 0 0.045427 3.147553 0.637233 14 6 0 2.395137 -0.193592 -1.268134 15 6 0 1.366865 -1.955163 0.898987 16 1 0 2.916060 -1.140101 -1.217759 17 1 0 2.755911 0.446807 -2.060267 18 1 0 2.157774 -2.415966 0.326566 19 1 0 0.991311 -2.590362 1.687630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471524 0.000000 3 O 1.426310 2.633804 0.000000 4 C 2.944953 1.917852 4.025457 0.000000 5 C 3.042716 2.498469 3.642213 1.487686 0.000000 6 C 2.730037 2.945539 3.050331 2.511128 1.486970 7 C 2.326099 2.871548 2.993967 2.750701 2.505253 8 C 2.834995 2.897543 3.937060 2.401992 2.866654 9 C 3.136004 2.483094 4.401628 1.392866 2.489368 10 H 3.630476 2.297386 4.694982 1.091717 2.211470 11 H 2.797157 3.717825 3.114090 3.837267 3.481591 12 H 3.525185 3.739132 4.616986 3.387849 3.953005 13 H 3.939123 3.155741 5.294980 2.161077 3.462656 14 C 4.105771 3.439927 4.452962 2.458588 1.339986 15 C 3.635738 4.085004 3.440413 3.774709 2.490630 16 H 4.683051 4.266343 4.732460 3.467666 2.135791 17 H 4.740375 3.790856 5.198103 2.722682 2.135897 18 H 4.380275 4.646195 4.060188 4.232282 2.779024 19 H 4.031923 4.775525 3.647742 4.645599 3.488884 6 7 8 9 10 6 C 0.000000 7 C 1.479401 0.000000 8 C 2.478434 1.387246 0.000000 9 C 2.883574 2.418948 1.410014 0.000000 10 H 3.488084 3.828238 3.397356 2.167236 0.000000 11 H 2.191995 1.090444 2.155551 3.411221 4.908662 12 H 3.454919 2.156153 1.090423 2.164659 4.296901 13 H 3.964550 3.400402 2.170873 1.084440 2.513252 14 C 2.498423 3.771423 4.183998 3.658619 2.688216 15 C 1.341384 2.460846 3.660943 4.204121 4.668881 16 H 2.789138 4.232360 4.885972 4.575543 3.767770 17 H 3.496006 4.640769 4.831195 4.021570 2.505427 18 H 2.138113 3.466937 4.574756 4.902168 4.965450 19 H 2.134581 2.729009 4.031997 4.855384 5.607385 11 12 13 14 15 11 H 0.000000 12 H 2.493325 0.000000 13 H 4.306578 2.494157 0.000000 14 C 4.664109 5.261967 4.507195 0.000000 15 C 2.668705 4.514477 5.277540 2.976053 0.000000 16 H 4.959286 5.946982 5.483202 1.081562 2.746807 17 H 5.604588 5.889047 4.681587 1.080622 4.056611 18 H 3.747599 5.488987 5.959133 2.745606 1.079603 19 H 2.483518 4.697048 5.909459 4.056079 1.080035 16 17 18 19 16 H 0.000000 17 H 1.803814 0.000000 18 H 2.141908 3.774945 0.000000 19 H 3.774812 5.136628 1.800984 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 16 0 -1.619903 -0.122271 -0.437720 2 8 0 -0.794196 0.815464 -1.215051 3 8 0 -1.884008 -1.510363 -0.632162 4 6 0 0.904413 1.391316 -0.535876 5 6 0 1.419838 0.003435 -0.389819 6 6 0 0.775605 -0.800823 0.682195 7 6 0 -0.270312 -0.097352 1.456672 8 6 0 -0.216739 1.282847 1.585637 9 6 0 0.395217 2.055631 0.577444 10 1 0 1.196874 1.940725 -1.432794 11 1 0 -0.821334 -0.698888 2.180273 12 1 0 -0.746793 1.783954 2.396166 13 1 0 0.331856 3.137970 0.600623 14 6 0 2.405515 -0.446903 -1.177981 15 6 0 1.115391 -2.068842 0.957853 16 1 0 2.824922 -1.440647 -1.098314 17 1 0 2.861736 0.144003 -1.959285 18 1 0 1.878101 -2.614314 0.422805 19 1 0 0.645150 -2.653120 1.735007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955122 1.1016594 0.9364433 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5557091765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\exoPM6TSopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000453 -0.001808 -0.007670 Ang= 0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540301600E-02 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 16 -0.000000778 -0.000001458 0.000002176 2 8 -0.000002750 0.000003431 -0.000000585 3 8 -0.000001304 -0.000000734 -0.000001012 4 6 0.000003266 0.000007097 -0.000005476 5 6 0.000004182 -0.000000805 -0.000000773 6 6 0.000005056 -0.000013860 -0.000001213 7 6 -0.000004746 0.000002595 0.000004760 8 6 0.000000050 0.000001799 -0.000000794 9 6 -0.000002293 -0.000000682 0.000001719 10 1 0.000000624 -0.000000500 -0.000000048 11 1 0.000000082 -0.000000565 -0.000000554 12 1 0.000000206 0.000000040 -0.000000636 13 1 -0.000000370 -0.000000714 -0.000000104 14 6 -0.000002948 -0.000004598 0.000005760 15 6 0.000004024 0.000006708 -0.000004138 16 1 -0.000001281 0.000000697 0.000000589 17 1 -0.000000129 0.000000364 0.000000254 18 1 -0.000000714 0.000001239 0.000000082 19 1 -0.000000178 -0.000000053 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013860 RMS 0.000003168 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010309 RMS 0.000002891 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.07495 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05446 0.07219 0.07904 0.08495 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15125 0.16088 Eigenvalues --- 0.18491 0.22373 0.25907 0.26451 0.26828 Eigenvalues --- 0.26897 0.27044 0.27599 0.27924 0.28068 Eigenvalues --- 0.28527 0.36634 0.37092 0.39170 0.44803 Eigenvalues --- 0.50192 0.53860 0.62496 0.75608 0.76643 Eigenvalues --- 0.81664 Eigenvectors required to have negative eigenvalues: R3 R1 D25 D33 R13 1 -0.76462 0.23250 -0.18915 0.18349 -0.16937 D34 R5 R11 D13 D27 1 0.16461 0.16224 0.15557 -0.15019 -0.14114 RFO step: Lambda0=2.968841145D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015276 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78078 0.00000 0.00000 0.00001 0.00001 2.78079 R2 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 R3 3.62421 0.00000 0.00000 0.00003 0.00003 3.62425 R4 2.81132 0.00001 0.00000 0.00001 0.00001 2.81132 R5 2.63214 0.00000 0.00000 0.00001 0.00001 2.63214 R6 2.06305 0.00000 0.00000 -0.00001 -0.00001 2.06304 R7 2.80997 0.00000 0.00000 0.00001 0.00001 2.80997 R8 2.53221 -0.00001 0.00000 -0.00001 -0.00001 2.53220 R9 2.79566 0.00001 0.00000 0.00002 0.00002 2.79568 R10 2.53485 -0.00001 0.00000 -0.00001 -0.00001 2.53484 R11 2.62152 0.00000 0.00000 0.00001 0.00001 2.62153 R12 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R13 2.66454 0.00000 0.00000 0.00000 0.00000 2.66454 R14 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R15 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R16 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R19 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 A1 2.28110 0.00000 0.00000 -0.00002 -0.00002 2.28108 A2 2.09584 0.00000 0.00000 -0.00001 -0.00001 2.09583 A3 1.63234 0.00001 0.00000 0.00001 0.00001 1.63235 A4 1.67346 -0.00001 0.00000 -0.00006 -0.00006 1.67340 A5 1.66838 0.00000 0.00000 0.00003 0.00003 1.66841 A6 2.08648 0.00000 0.00000 -0.00001 -0.00001 2.08647 A7 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A8 2.11133 0.00000 0.00000 0.00002 0.00002 2.11134 A9 2.01005 0.00000 0.00000 0.00003 0.00003 2.01007 A10 2.10672 0.00001 0.00000 0.00003 0.00003 2.10675 A11 2.16635 -0.00001 0.00000 -0.00005 -0.00005 2.16630 A12 2.01145 0.00000 0.00000 -0.00001 -0.00001 2.01144 A13 2.15280 -0.00001 0.00000 -0.00003 -0.00003 2.15277 A14 2.11883 0.00001 0.00000 0.00004 0.00004 2.11887 A15 2.08801 0.00000 0.00000 -0.00003 -0.00003 2.08798 A16 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A17 2.10211 0.00000 0.00000 0.00002 0.00002 2.10212 A18 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A19 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A20 2.08357 0.00000 0.00000 -0.00001 -0.00001 2.08356 A21 2.05871 0.00000 0.00000 0.00001 0.00001 2.05872 A22 2.11118 0.00000 0.00000 -0.00001 -0.00001 2.11117 A23 2.10176 0.00000 0.00000 -0.00001 -0.00001 2.10176 A24 2.15401 0.00000 0.00000 -0.00001 -0.00001 2.15400 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A27 2.15883 0.00000 0.00000 -0.00001 -0.00001 2.15883 A28 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A29 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 -1.84500 0.00000 0.00000 0.00005 0.00005 -1.84495 D2 0.97762 0.00000 0.00000 -0.00011 -0.00011 0.97750 D3 -1.12028 0.00000 0.00000 -0.00010 -0.00010 -1.12037 D4 3.03366 0.00000 0.00000 -0.00011 -0.00011 3.03355 D5 -1.21228 0.00000 0.00000 -0.00006 -0.00006 -1.21234 D6 1.94149 0.00000 0.00000 -0.00007 -0.00007 1.94142 D7 0.51207 0.00000 0.00000 -0.00012 -0.00012 0.51195 D8 -2.61734 0.00000 0.00000 -0.00014 -0.00014 -2.61748 D9 -2.92501 0.00000 0.00000 -0.00009 -0.00009 -2.92510 D10 0.22876 0.00000 0.00000 -0.00011 -0.00011 0.22865 D11 1.16880 0.00000 0.00000 0.00000 0.00000 1.16880 D12 -1.81081 0.00000 0.00000 0.00001 0.00001 -1.81080 D13 -0.53184 0.00000 0.00000 0.00002 0.00002 -0.53181 D14 2.77173 0.00000 0.00000 0.00004 0.00004 2.77177 D15 2.91658 0.00000 0.00000 0.00000 0.00000 2.91657 D16 -0.06304 0.00000 0.00000 0.00001 0.00001 -0.06303 D17 -0.01311 0.00000 0.00000 0.00017 0.00017 -0.01294 D18 -3.13873 0.00000 0.00000 0.00025 0.00025 -3.13848 D19 3.11583 0.00000 0.00000 0.00019 0.00019 3.11602 D20 -0.00979 0.00000 0.00000 0.00027 0.00027 -0.00952 D21 3.12214 0.00000 0.00000 0.00004 0.00004 3.12218 D22 -0.02156 0.00000 0.00000 0.00003 0.00003 -0.02153 D23 -0.00614 0.00000 0.00000 0.00002 0.00002 -0.00612 D24 3.13335 0.00000 0.00000 0.00001 0.00001 3.13336 D25 -0.47611 0.00000 0.00000 -0.00014 -0.00014 -0.47625 D26 3.04045 0.00000 0.00000 -0.00010 -0.00010 3.04035 D27 2.64985 0.00000 0.00000 -0.00022 -0.00022 2.64963 D28 -0.11678 0.00000 0.00000 -0.00017 -0.00017 -0.11695 D29 -0.00747 0.00000 0.00000 -0.00003 -0.00003 -0.00750 D30 -3.13872 0.00000 0.00000 -0.00003 -0.00003 -3.13875 D31 -3.13213 0.00000 0.00000 0.00005 0.00005 -3.13208 D32 0.01980 0.00000 0.00000 0.00005 0.00005 0.01985 D33 0.49151 0.00000 0.00000 0.00005 0.00005 0.49156 D34 -2.77948 0.00000 0.00000 0.00004 0.00004 -2.77944 D35 -3.04094 0.00000 0.00000 -0.00001 -0.00001 -3.04095 D36 -0.02875 0.00000 0.00000 -0.00002 -0.00002 -0.02877 D37 0.02231 0.00000 0.00000 0.00002 0.00002 0.02233 D38 3.00284 0.00000 0.00000 0.00000 0.00000 3.00284 D39 -2.99134 0.00000 0.00000 0.00003 0.00003 -2.99131 D40 -0.01081 0.00000 0.00000 0.00001 0.00001 -0.01080 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000482 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-2.053256D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4715 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4263 -DE/DX = 0.0 ! ! R3 R(2,4) 1.9179 -DE/DX = 0.0 ! ! R4 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R5 R(4,9) 1.3929 -DE/DX = 0.0 ! ! R6 R(4,10) 1.0917 -DE/DX = 0.0 ! ! R7 R(5,6) 1.487 -DE/DX = 0.0 ! ! R8 R(5,14) 1.34 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4794 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3414 -DE/DX = 0.0 ! ! R11 R(7,8) 1.3872 -DE/DX = 0.0 ! ! R12 R(7,11) 1.0904 -DE/DX = 0.0 ! ! R13 R(8,9) 1.41 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0844 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0816 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0806 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0796 -DE/DX = 0.0 ! ! R19 R(15,19) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,3) 130.6976 -DE/DX = 0.0 ! ! A2 A(1,2,4) 120.0826 -DE/DX = 0.0 ! ! A3 A(2,4,5) 93.5264 -DE/DX = 0.0 ! ! A4 A(2,4,9) 95.8821 -DE/DX = 0.0 ! ! A5 A(2,4,10) 95.5911 -DE/DX = 0.0 ! ! A6 A(5,4,9) 119.5464 -DE/DX = 0.0 ! ! A7 A(5,4,10) 117.2153 -DE/DX = 0.0 ! ! A8 A(9,4,10) 120.9702 -DE/DX = 0.0 ! ! A9 A(4,5,6) 115.1671 -DE/DX = 0.0 ! ! A10 A(4,5,14) 120.7062 -DE/DX = 0.0 ! ! A11 A(6,5,14) 124.1227 -DE/DX = 0.0 ! ! A12 A(5,6,7) 115.2475 -DE/DX = 0.0 ! ! A13 A(5,6,15) 123.3461 -DE/DX = 0.0 ! ! A14 A(7,6,15) 121.3999 -DE/DX = 0.0 ! ! A15 A(6,7,8) 119.6342 -DE/DX = 0.0 ! ! A16 A(6,7,11) 116.2528 -DE/DX = 0.0 ! ! A17 A(8,7,11) 120.4419 -DE/DX = 0.0 ! ! A18 A(7,8,9) 119.7075 -DE/DX = 0.0 ! ! A19 A(7,8,12) 120.5007 -DE/DX = 0.0 ! ! A20 A(9,8,12) 119.3796 -DE/DX = 0.0 ! ! A21 A(4,9,8) 117.9554 -DE/DX = 0.0 ! ! A22 A(4,9,13) 120.9615 -DE/DX = 0.0 ! ! A23 A(8,9,13) 120.422 -DE/DX = 0.0 ! ! A24 A(5,14,16) 123.4157 -DE/DX = 0.0 ! ! A25 A(5,14,17) 123.5075 -DE/DX = 0.0 ! ! A26 A(16,14,17) 113.0767 -DE/DX = 0.0 ! ! A27 A(6,15,18) 123.692 -DE/DX = 0.0 ! ! A28 A(6,15,19) 123.2967 -DE/DX = 0.0 ! ! A29 A(18,15,19) 113.0089 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -105.7106 -DE/DX = 0.0 ! ! D2 D(1,2,4,5) 56.0134 -DE/DX = 0.0 ! ! D3 D(1,2,4,9) -64.1871 -DE/DX = 0.0 ! ! D4 D(1,2,4,10) 173.816 -DE/DX = 0.0 ! ! D5 D(2,4,5,6) -69.4586 -DE/DX = 0.0 ! ! D6 D(2,4,5,14) 111.2392 -DE/DX = 0.0 ! ! D7 D(9,4,5,6) 29.3397 -DE/DX = 0.0 ! ! D8 D(9,4,5,14) -149.9625 -DE/DX = 0.0 ! ! D9 D(10,4,5,6) -167.5908 -DE/DX = 0.0 ! ! D10 D(10,4,5,14) 13.1071 -DE/DX = 0.0 ! ! D11 D(2,4,9,8) 66.9672 -DE/DX = 0.0 ! ! D12 D(2,4,9,13) -103.752 -DE/DX = 0.0 ! ! D13 D(5,4,9,8) -30.4721 -DE/DX = 0.0 ! ! D14 D(5,4,9,13) 158.8087 -DE/DX = 0.0 ! ! D15 D(10,4,9,8) 167.1075 -DE/DX = 0.0 ! ! D16 D(10,4,9,13) -3.6117 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) -0.7514 -DE/DX = 0.0 ! ! D18 D(4,5,6,15) -179.836 -DE/DX = 0.0 ! ! D19 D(14,5,6,7) 178.5239 -DE/DX = 0.0 ! ! D20 D(14,5,6,15) -0.5608 -DE/DX = 0.0 ! ! D21 D(4,5,14,16) 178.8855 -DE/DX = 0.0 ! ! D22 D(4,5,14,17) -1.2353 -DE/DX = 0.0 ! ! D23 D(6,5,14,16) -0.3516 -DE/DX = 0.0 ! ! D24 D(6,5,14,17) 179.5276 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) -27.2791 -DE/DX = 0.0 ! ! D26 D(5,6,7,11) 174.2049 -DE/DX = 0.0 ! ! D27 D(15,6,7,8) 151.8251 -DE/DX = 0.0 ! ! D28 D(15,6,7,11) -6.691 -DE/DX = 0.0 ! ! D29 D(5,6,15,18) -0.4277 -DE/DX = 0.0 ! ! D30 D(5,6,15,19) -179.8356 -DE/DX = 0.0 ! ! D31 D(7,6,15,18) -179.4578 -DE/DX = 0.0 ! ! D32 D(7,6,15,19) 1.1343 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 28.1616 -DE/DX = 0.0 ! ! D34 D(6,7,8,12) -159.2526 -DE/DX = 0.0 ! ! D35 D(11,7,8,9) -174.2331 -DE/DX = 0.0 ! ! D36 D(11,7,8,12) -1.6473 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 1.2784 -DE/DX = 0.0 ! ! D38 D(7,8,9,13) 172.0498 -DE/DX = 0.0 ! ! D39 D(12,8,9,4) -171.3909 -DE/DX = 0.0 ! ! D40 D(12,8,9,13) -0.6195 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.607793 -0.286074 -0.359642 2 8 0 -0.914742 0.736906 -1.158750 3 8 0 -1.737810 -1.692259 -0.559887 4 6 0 0.743789 1.477232 -0.542840 5 6 0 1.402878 0.147891 -0.434842 6 6 0 0.889058 -0.726167 0.652858 7 6 0 -0.189304 -0.138894 1.478010 8 6 0 -0.270498 1.238534 1.621371 9 6 0 0.217110 2.077495 0.598374 10 1 0 0.941140 2.060598 -1.444273 11 1 0 -0.645652 -0.799057 2.216250 12 1 0 -0.814089 1.676704 2.458950 13 1 0 0.045427 3.147553 0.637233 14 6 0 2.395137 -0.193592 -1.268134 15 6 0 1.366865 -1.955163 0.898987 16 1 0 2.916060 -1.140101 -1.217759 17 1 0 2.755911 0.446807 -2.060267 18 1 0 2.157774 -2.415966 0.326566 19 1 0 0.991311 -2.590362 1.687630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471524 0.000000 3 O 1.426310 2.633804 0.000000 4 C 2.944953 1.917852 4.025457 0.000000 5 C 3.042716 2.498469 3.642213 1.487686 0.000000 6 C 2.730037 2.945539 3.050331 2.511128 1.486970 7 C 2.326099 2.871548 2.993967 2.750701 2.505253 8 C 2.834995 2.897543 3.937060 2.401992 2.866654 9 C 3.136004 2.483094 4.401628 1.392866 2.489368 10 H 3.630476 2.297386 4.694982 1.091717 2.211470 11 H 2.797157 3.717825 3.114090 3.837267 3.481591 12 H 3.525185 3.739132 4.616986 3.387849 3.953005 13 H 3.939123 3.155741 5.294980 2.161077 3.462656 14 C 4.105771 3.439927 4.452962 2.458588 1.339986 15 C 3.635738 4.085004 3.440413 3.774709 2.490630 16 H 4.683051 4.266343 4.732460 3.467666 2.135791 17 H 4.740375 3.790856 5.198103 2.722682 2.135897 18 H 4.380275 4.646195 4.060188 4.232282 2.779024 19 H 4.031923 4.775525 3.647742 4.645599 3.488884 6 7 8 9 10 6 C 0.000000 7 C 1.479401 0.000000 8 C 2.478434 1.387246 0.000000 9 C 2.883574 2.418948 1.410014 0.000000 10 H 3.488084 3.828238 3.397356 2.167236 0.000000 11 H 2.191995 1.090444 2.155551 3.411221 4.908662 12 H 3.454919 2.156153 1.090423 2.164659 4.296901 13 H 3.964550 3.400402 2.170873 1.084440 2.513252 14 C 2.498423 3.771423 4.183998 3.658619 2.688216 15 C 1.341384 2.460846 3.660943 4.204121 4.668881 16 H 2.789138 4.232360 4.885972 4.575543 3.767770 17 H 3.496006 4.640769 4.831195 4.021570 2.505427 18 H 2.138113 3.466937 4.574756 4.902168 4.965450 19 H 2.134581 2.729009 4.031997 4.855384 5.607385 11 12 13 14 15 11 H 0.000000 12 H 2.493325 0.000000 13 H 4.306578 2.494157 0.000000 14 C 4.664109 5.261967 4.507195 0.000000 15 C 2.668705 4.514477 5.277540 2.976053 0.000000 16 H 4.959286 5.946982 5.483202 1.081562 2.746807 17 H 5.604588 5.889047 4.681587 1.080622 4.056611 18 H 3.747599 5.488987 5.959133 2.745606 1.079603 19 H 2.483518 4.697048 5.909459 4.056079 1.080035 16 17 18 19 16 H 0.000000 17 H 1.803814 0.000000 18 H 2.141908 3.774945 0.000000 19 H 3.774812 5.136628 1.800984 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 16 0 -1.619903 -0.122271 -0.437720 2 8 0 -0.794196 0.815464 -1.215051 3 8 0 -1.884008 -1.510363 -0.632162 4 6 0 0.904413 1.391316 -0.535876 5 6 0 1.419838 0.003435 -0.389819 6 6 0 0.775605 -0.800823 0.682195 7 6 0 -0.270312 -0.097352 1.456672 8 6 0 -0.216739 1.282847 1.585637 9 6 0 0.395217 2.055631 0.577444 10 1 0 1.196874 1.940725 -1.432794 11 1 0 -0.821334 -0.698888 2.180273 12 1 0 -0.746793 1.783954 2.396166 13 1 0 0.331856 3.137970 0.600623 14 6 0 2.405515 -0.446903 -1.177981 15 6 0 1.115391 -2.068842 0.957853 16 1 0 2.824922 -1.440647 -1.098314 17 1 0 2.861736 0.144003 -1.959285 18 1 0 1.878101 -2.614314 0.422805 19 1 0 0.645150 -2.653120 1.735007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955122 1.1016594 0.9364433 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84809 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.830054 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.610828 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.612411 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.877255 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.021821 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.930452 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.345793 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.005662 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.339804 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856825 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.832235 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863393 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.833274 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319892 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.357990 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838874 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.843402 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841050 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838985 Mulliken charges: 1 1 S 1.169946 2 O -0.610828 3 O -0.612411 4 C 0.122745 5 C -0.021821 6 C 0.069548 7 C -0.345793 8 C -0.005662 9 C -0.339804 10 H 0.143175 11 H 0.167765 12 H 0.136607 13 H 0.166726 14 C -0.319892 15 C -0.357990 16 H 0.161126 17 H 0.156598 18 H 0.158950 19 H 0.161015 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.169946 2 O -0.610828 3 O -0.612411 4 C 0.265920 5 C -0.021821 6 C 0.069548 7 C -0.178029 8 C 0.130945 9 C -0.173078 14 C -0.002168 15 C -0.038025 APT charges: 1 1 S 1.197316 2 O -0.518552 3 O -0.678059 4 C 0.317507 5 C -0.021238 6 C 0.124480 7 C -0.604813 8 C 0.316046 9 C -0.749254 10 H 0.142618 11 H 0.180117 12 H 0.156113 13 H 0.217134 14 C -0.384247 15 C -0.441841 16 H 0.162704 17 H 0.211956 18 H 0.158401 19 H 0.213617 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.197316 2 O -0.518552 3 O -0.678059 4 C 0.460125 5 C -0.021238 6 C 0.124480 7 C -0.424696 8 C 0.472159 9 C -0.532120 14 C -0.009587 15 C -0.069824 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6161 Y= 1.0775 Z= 1.4841 Tot= 1.9347 N-N= 3.495557091765D+02 E-N=-6.274452752079D+02 KE=-3.453930304383D+01 Exact polarizability: 93.865 11.225 130.079 -19.084 -6.218 92.194 Approx polarizability: 69.769 17.939 123.286 -17.787 -5.503 75.210 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -482.8052 -1.4968 -1.0451 -0.0475 0.0567 0.4515 Low frequencies --- 2.0244 53.4155 97.6149 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9118798 14.0304719 46.6180647 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -482.8052 53.4155 97.6149 Red. masses -- 9.3138 4.0851 6.4745 Frc consts -- 1.2792 0.0069 0.0363 IR Inten -- 36.8305 0.2387 1.9957 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 0.02 0.13 -0.02 -0.01 0.04 0.03 -0.06 0.05 2 8 0.36 0.13 0.14 0.00 -0.09 -0.02 -0.10 0.09 0.08 3 8 0.04 0.01 -0.01 -0.13 0.00 0.14 0.41 -0.12 -0.07 4 6 -0.45 -0.19 -0.25 -0.02 0.00 -0.06 -0.02 0.01 -0.03 5 6 -0.02 -0.04 -0.02 0.07 0.04 0.02 -0.06 0.00 0.00 6 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.07 -0.11 0.02 -0.01 7 6 -0.24 -0.05 -0.29 0.05 0.01 -0.01 0.02 0.11 0.07 8 6 0.02 0.07 -0.05 0.04 0.01 -0.03 0.07 0.11 0.02 9 6 -0.07 -0.02 0.07 -0.02 0.01 -0.07 0.05 0.06 -0.03 10 1 -0.31 -0.08 -0.14 -0.06 -0.03 -0.08 -0.03 -0.03 -0.06 11 1 -0.11 0.02 -0.13 0.08 0.02 0.03 0.04 0.16 0.13 12 1 0.22 -0.06 0.16 0.07 0.02 -0.01 0.13 0.16 0.03 13 1 0.28 -0.01 0.07 -0.07 0.01 -0.10 0.07 0.07 -0.07 14 6 0.02 0.02 0.01 0.25 0.14 0.19 -0.07 -0.05 0.02 15 6 0.01 0.00 0.02 -0.15 -0.08 -0.21 -0.32 -0.06 -0.14 16 1 0.11 0.06 0.09 0.35 0.19 0.28 -0.10 -0.06 0.04 17 1 -0.03 0.01 -0.03 0.32 0.17 0.25 -0.04 -0.07 0.01 18 1 0.05 0.01 0.06 -0.21 -0.10 -0.28 -0.45 -0.15 -0.24 19 1 -0.01 -0.01 0.00 -0.21 -0.11 -0.28 -0.38 -0.05 -0.17 4 5 6 A A A Frequencies -- 146.6873 181.2448 222.1694 Red. masses -- 6.8149 10.3130 5.5516 Frc consts -- 0.0864 0.1996 0.1614 IR Inten -- 5.2143 0.3188 14.9247 Atom AN X Y Z X Y Z X Y Z 1 16 0.14 -0.01 -0.08 -0.14 0.21 -0.03 -0.05 -0.10 0.05 2 8 0.25 -0.14 -0.13 -0.14 0.14 -0.12 -0.04 -0.03 0.16 3 8 0.00 -0.03 0.33 0.39 0.03 0.39 -0.05 -0.11 0.04 4 6 0.04 0.09 0.12 0.04 -0.06 0.00 0.22 0.10 0.07 5 6 -0.01 0.07 0.03 0.01 -0.07 -0.04 0.08 0.05 -0.04 6 6 -0.04 0.04 -0.01 -0.02 -0.10 -0.08 -0.06 0.05 -0.12 7 6 -0.06 0.01 0.00 -0.11 -0.14 -0.15 -0.22 0.03 -0.28 8 6 -0.12 0.01 0.04 -0.12 -0.16 -0.09 -0.03 0.02 -0.09 9 6 -0.08 0.05 0.10 -0.03 -0.12 -0.01 0.22 0.05 0.09 10 1 0.12 0.16 0.19 0.07 -0.04 0.02 0.19 0.12 0.08 11 1 -0.07 -0.03 -0.04 -0.18 -0.20 -0.24 -0.30 0.02 -0.34 12 1 -0.18 -0.04 0.03 -0.20 -0.18 -0.12 -0.07 0.00 -0.10 13 1 -0.10 0.04 0.13 -0.04 -0.12 0.03 0.38 0.06 0.21 14 6 -0.20 0.00 -0.17 0.11 -0.03 0.06 0.06 0.00 -0.04 15 6 -0.14 -0.02 -0.13 0.12 -0.04 0.03 -0.03 0.10 0.01 16 1 -0.32 -0.06 -0.32 0.13 -0.02 0.09 -0.07 -0.06 -0.13 17 1 -0.24 0.01 -0.18 0.18 0.00 0.12 0.17 0.02 0.03 18 1 -0.16 -0.01 -0.17 0.23 0.02 0.13 0.11 0.12 0.20 19 1 -0.21 -0.07 -0.21 0.11 -0.05 0.02 -0.15 0.11 -0.04 7 8 9 A A A Frequencies -- 252.8121 296.5523 327.8655 Red. masses -- 4.6261 11.4257 3.0707 Frc consts -- 0.1742 0.5920 0.1945 IR Inten -- 13.9021 40.5975 16.2801 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.05 0.17 0.27 -0.12 -0.13 0.09 0.00 0.06 2 8 0.04 -0.03 0.08 -0.21 0.50 0.21 -0.08 0.03 -0.07 3 8 0.02 0.07 -0.10 -0.20 -0.04 0.21 -0.02 0.03 -0.01 4 6 0.13 0.00 0.03 -0.01 0.00 -0.05 0.03 -0.03 0.01 5 6 0.13 0.01 0.05 -0.03 -0.01 -0.02 0.01 -0.05 -0.02 6 6 0.10 0.01 0.03 0.02 -0.02 0.01 0.02 -0.06 -0.02 7 6 0.02 -0.02 -0.03 0.03 -0.02 0.01 0.01 -0.03 -0.04 8 6 -0.24 0.00 -0.16 -0.13 -0.01 -0.11 -0.02 -0.04 -0.03 9 6 -0.18 0.01 -0.12 -0.07 0.00 -0.07 -0.02 -0.03 -0.03 10 1 0.21 -0.01 0.05 0.11 0.00 -0.01 0.04 -0.03 0.02 11 1 0.10 -0.04 0.03 0.02 -0.02 0.00 0.00 -0.03 -0.04 12 1 -0.47 -0.01 -0.30 -0.29 -0.01 -0.22 -0.05 -0.05 -0.04 13 1 -0.38 0.01 -0.24 -0.13 0.00 -0.10 -0.06 -0.03 -0.04 14 6 0.00 -0.11 -0.05 0.00 -0.15 0.10 0.04 0.19 -0.12 15 6 0.00 -0.04 -0.10 0.04 -0.03 -0.06 -0.16 -0.06 0.19 16 1 -0.11 -0.16 -0.08 -0.05 -0.16 0.27 0.21 0.25 -0.31 17 1 -0.02 -0.18 -0.11 0.11 -0.27 0.07 -0.10 0.40 -0.06 18 1 0.01 -0.02 -0.12 0.01 -0.01 -0.12 -0.20 -0.27 0.37 19 1 -0.07 -0.11 -0.20 0.10 -0.06 -0.04 -0.32 0.15 0.26 10 11 12 A A A Frequencies -- 334.9839 401.4695 427.4675 Red. masses -- 7.2775 2.5835 3.0196 Frc consts -- 0.4812 0.2453 0.3251 IR Inten -- 72.0679 0.0325 2.6774 Atom AN X Y Z X Y Z X Y Z 1 16 0.21 0.01 0.19 -0.02 0.00 -0.02 0.00 -0.01 0.00 2 8 -0.16 -0.08 -0.30 0.01 0.01 0.02 -0.12 0.02 -0.12 3 8 -0.01 0.08 -0.07 0.00 -0.01 0.01 -0.02 -0.01 0.00 4 6 0.01 0.09 -0.01 -0.02 0.06 0.00 -0.05 -0.02 -0.01 5 6 -0.15 0.04 -0.07 0.11 0.08 -0.06 0.14 0.07 0.18 6 6 -0.16 0.00 -0.11 0.06 0.07 -0.11 0.17 0.04 0.16 7 6 -0.15 -0.03 -0.06 0.04 -0.03 -0.05 -0.05 0.00 -0.10 8 6 0.04 -0.05 0.06 0.08 -0.06 0.12 0.06 0.00 0.01 9 6 -0.01 -0.02 0.03 -0.16 -0.02 0.00 0.05 0.01 0.03 10 1 -0.01 0.11 0.01 -0.07 0.12 0.03 -0.16 -0.08 -0.08 11 1 -0.15 -0.05 -0.07 0.09 -0.11 -0.07 -0.17 0.00 -0.19 12 1 0.19 -0.05 0.16 0.27 -0.14 0.28 0.11 -0.02 0.05 13 1 0.00 -0.02 0.12 -0.40 -0.03 -0.05 0.10 0.02 0.05 14 6 -0.03 -0.11 0.16 0.06 -0.13 -0.02 -0.06 -0.02 -0.01 15 6 0.08 0.08 -0.06 -0.10 0.07 0.07 -0.01 -0.05 -0.04 16 1 -0.21 -0.19 0.31 -0.15 -0.21 0.11 0.09 0.05 0.14 17 1 0.26 -0.23 0.25 0.21 -0.30 -0.05 -0.38 -0.19 -0.32 18 1 0.17 0.21 -0.08 -0.07 -0.10 0.30 0.17 0.05 0.12 19 1 0.24 0.02 -0.02 -0.32 0.24 0.07 -0.36 -0.24 -0.39 13 14 15 A A A Frequencies -- 455.3157 490.9716 550.0986 Red. masses -- 2.7444 3.6163 3.3715 Frc consts -- 0.3352 0.5136 0.6011 IR Inten -- 7.1856 3.2484 3.2651 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 2 8 0.02 0.01 0.05 0.03 -0.03 -0.01 -0.06 0.02 -0.08 3 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 4 6 0.08 0.04 0.03 -0.07 0.17 -0.01 -0.08 -0.10 0.17 5 6 -0.02 0.00 0.13 -0.12 0.12 -0.01 0.07 -0.10 -0.01 6 6 -0.09 -0.13 -0.01 0.12 -0.11 -0.04 0.06 -0.06 -0.01 7 6 -0.05 0.00 -0.08 0.16 -0.06 -0.09 0.06 0.14 -0.14 8 6 0.17 0.01 -0.02 0.00 -0.05 -0.15 -0.04 0.17 0.09 9 6 -0.11 0.10 -0.12 0.06 0.17 0.05 -0.06 0.12 0.10 10 1 0.16 -0.07 -0.01 -0.09 0.14 -0.03 -0.10 -0.10 0.16 11 1 -0.08 0.10 -0.02 0.16 -0.03 -0.06 0.02 0.13 -0.17 12 1 0.42 -0.03 0.17 -0.21 -0.17 -0.21 -0.08 0.03 0.13 13 1 -0.42 0.08 -0.26 0.19 0.16 0.26 0.00 0.13 -0.07 14 6 -0.08 0.06 0.03 -0.10 -0.01 0.12 0.07 -0.06 -0.04 15 6 0.07 -0.09 0.01 -0.01 -0.14 0.08 0.05 -0.07 -0.02 16 1 -0.22 -0.02 -0.24 -0.23 -0.06 0.32 -0.15 -0.18 -0.31 17 1 0.01 0.21 0.20 0.06 -0.19 0.08 0.31 0.09 0.21 18 1 0.26 0.07 0.12 -0.18 -0.39 0.10 -0.23 -0.20 -0.29 19 1 0.04 -0.21 -0.10 -0.04 0.09 0.24 0.34 0.04 0.24 16 17 18 A A A Frequencies -- 596.8165 603.7354 720.9609 Red. masses -- 1.1846 1.4055 3.5493 Frc consts -- 0.2486 0.3018 1.0870 IR Inten -- 5.4515 5.3343 5.5873 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 8 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 0.02 -0.03 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.05 0.02 0.00 0.02 0.00 0.07 -0.07 -0.03 0.02 5 6 0.00 0.01 0.01 -0.05 -0.06 -0.07 0.24 0.09 0.20 6 6 0.02 0.02 0.04 -0.04 -0.05 -0.06 -0.22 -0.08 -0.20 7 6 -0.06 -0.02 -0.04 0.03 0.05 -0.03 0.02 -0.03 0.07 8 6 0.04 -0.02 0.01 -0.01 0.05 0.03 -0.02 -0.02 -0.07 9 6 -0.02 -0.02 -0.02 -0.04 0.05 0.02 0.04 0.05 0.02 10 1 0.08 0.02 0.01 0.13 0.04 0.13 -0.32 -0.15 -0.14 11 1 -0.15 -0.03 -0.12 0.08 0.05 0.02 0.27 0.03 0.31 12 1 0.11 -0.02 0.05 0.01 0.00 0.07 -0.06 -0.02 -0.09 13 1 -0.13 -0.02 -0.04 -0.03 0.05 -0.02 0.10 0.05 0.05 14 6 -0.01 0.01 0.01 0.02 -0.01 0.00 0.00 -0.03 -0.03 15 6 -0.01 0.00 0.00 0.02 -0.02 0.00 0.01 0.03 0.01 16 1 0.20 0.12 0.20 0.48 0.21 0.43 0.06 0.00 0.00 17 1 -0.24 -0.09 -0.20 -0.37 -0.21 -0.38 -0.30 -0.16 -0.31 18 1 -0.43 -0.19 -0.42 0.21 0.07 0.19 -0.03 0.02 -0.03 19 1 0.39 0.18 0.36 -0.12 -0.09 -0.13 0.30 0.17 0.30 19 20 21 A A A Frequencies -- 779.3133 823.6096 840.7476 Red. masses -- 1.4030 5.1096 2.8437 Frc consts -- 0.5020 2.0421 1.1843 IR Inten -- 112.2738 0.7732 1.6242 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 2 8 -0.02 -0.07 0.08 0.00 -0.01 0.03 -0.03 -0.04 0.03 3 8 0.02 0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 4 6 -0.03 0.00 0.01 0.08 0.03 -0.18 -0.01 0.15 -0.07 5 6 -0.01 0.00 -0.02 0.02 0.14 0.10 0.09 0.04 -0.10 6 6 -0.01 -0.02 -0.01 0.00 -0.12 -0.12 -0.04 -0.10 0.09 7 6 0.00 0.02 0.00 0.09 0.17 -0.09 -0.12 0.01 0.11 8 6 0.03 -0.01 0.04 -0.14 0.15 0.23 -0.04 0.03 0.01 9 6 0.06 0.01 0.02 0.00 -0.30 -0.04 -0.06 0.05 -0.02 10 1 -0.49 -0.12 -0.21 0.19 0.15 -0.06 -0.17 0.21 -0.08 11 1 -0.37 -0.02 -0.33 -0.05 0.03 -0.30 -0.28 0.10 0.06 12 1 -0.35 0.04 -0.23 -0.13 0.26 0.14 0.22 0.12 0.13 13 1 -0.44 -0.01 -0.22 0.25 -0.26 -0.07 0.30 0.07 0.31 14 6 0.00 0.00 -0.01 -0.10 0.08 0.06 0.12 -0.01 -0.12 15 6 0.00 -0.01 0.00 0.06 -0.12 0.00 0.00 -0.15 0.07 16 1 0.03 0.01 0.05 -0.27 0.00 0.16 -0.01 -0.07 0.04 17 1 0.01 -0.02 -0.01 -0.07 -0.08 -0.03 0.29 -0.25 -0.18 18 1 0.05 0.02 0.03 0.07 -0.26 0.17 0.05 0.04 -0.09 19 1 0.00 -0.02 -0.01 0.03 0.04 0.11 0.21 -0.39 -0.01 22 23 24 A A A Frequencies -- 856.1211 916.8043 947.1518 Red. masses -- 2.6353 1.4187 1.5577 Frc consts -- 1.1380 0.7026 0.8233 IR Inten -- 6.6301 2.7874 7.8987 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.01 0.05 0.01 0.00 -0.02 0.00 0.00 0.00 2 8 0.10 0.14 -0.13 -0.02 -0.03 0.02 -0.01 -0.01 0.00 3 8 -0.04 -0.14 -0.01 0.01 0.04 0.01 0.00 0.01 0.00 4 6 0.02 0.06 -0.04 0.03 0.00 0.01 -0.03 -0.12 0.07 5 6 0.01 0.03 -0.05 -0.02 0.01 -0.02 0.00 0.04 0.00 6 6 -0.03 -0.04 0.03 0.03 0.00 0.03 0.00 0.00 -0.01 7 6 -0.03 0.00 0.05 -0.07 0.01 -0.06 -0.03 -0.02 0.05 8 6 0.05 0.02 0.04 -0.07 0.02 -0.03 0.02 0.00 -0.04 9 6 0.09 -0.02 0.07 0.08 -0.04 0.05 0.02 0.01 -0.02 10 1 0.06 0.17 0.04 -0.26 -0.04 -0.10 0.29 -0.09 0.18 11 1 -0.03 0.06 0.10 0.56 0.07 0.48 -0.18 0.02 -0.04 12 1 -0.38 0.10 -0.27 0.28 0.01 0.21 0.06 0.08 -0.06 13 1 -0.68 -0.04 -0.28 -0.35 -0.05 -0.21 0.06 0.01 -0.19 14 6 0.03 0.01 -0.03 -0.01 0.03 -0.01 -0.01 0.13 -0.06 15 6 0.00 -0.05 0.03 0.01 -0.02 0.01 0.02 0.00 -0.03 16 1 -0.02 -0.01 0.08 -0.09 0.00 0.12 -0.42 -0.06 0.45 17 1 0.09 -0.11 -0.08 0.09 -0.07 -0.01 0.36 -0.39 -0.17 18 1 0.05 0.04 -0.01 -0.05 -0.03 -0.06 -0.01 -0.14 0.09 19 1 0.06 -0.15 -0.02 0.01 -0.07 -0.02 -0.08 0.14 0.03 25 26 27 A A A Frequencies -- 949.9049 980.5297 989.3871 Red. masses -- 1.5537 1.5750 1.5625 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4849 2.6639 47.8380 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.01 2 8 0.01 0.02 -0.01 -0.04 -0.04 0.03 -0.04 -0.04 0.02 3 8 0.00 -0.02 0.00 0.01 0.05 0.01 0.01 0.05 0.00 4 6 0.01 0.03 0.00 -0.04 0.02 -0.03 -0.12 0.01 -0.06 5 6 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.03 0.01 0.01 6 6 0.03 -0.02 -0.02 0.01 -0.01 0.01 -0.01 0.00 -0.01 7 6 -0.08 -0.01 0.10 -0.11 0.00 -0.03 0.03 0.00 0.02 8 6 -0.05 0.03 -0.01 0.12 0.00 0.07 -0.05 0.00 -0.05 9 6 0.02 0.03 0.00 -0.03 0.00 -0.01 0.10 0.01 0.05 10 1 -0.16 -0.02 -0.09 0.31 0.15 0.18 0.63 0.27 0.35 11 1 -0.19 0.03 0.02 0.31 0.12 0.39 -0.16 -0.01 -0.14 12 1 0.23 0.15 0.10 -0.52 0.09 -0.39 0.24 -0.01 0.14 13 1 -0.06 0.03 -0.04 0.05 0.00 0.08 -0.39 -0.01 -0.15 14 6 0.01 -0.05 0.01 0.02 -0.02 0.00 0.02 -0.04 0.02 15 6 0.11 -0.03 -0.10 0.04 -0.01 -0.02 -0.01 -0.01 0.00 16 1 0.15 0.02 -0.13 0.03 -0.02 -0.11 0.07 -0.02 -0.20 17 1 -0.10 0.12 0.06 -0.03 0.03 0.00 -0.11 0.08 0.01 18 1 -0.05 -0.56 0.33 -0.07 -0.21 0.04 0.03 0.05 0.00 19 1 -0.30 0.45 0.08 -0.11 0.11 -0.01 0.07 -0.02 0.03 28 29 30 A A A Frequencies -- 1028.5634 1039.6140 1138.6283 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0267 102.9466 7.8826 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 5 6 0.02 0.01 0.02 -0.04 -0.02 -0.04 0.01 0.02 -0.01 6 6 -0.04 -0.02 -0.04 -0.01 0.00 -0.01 -0.03 0.00 0.04 7 6 0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 -0.04 8 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.11 9 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 0.02 10 1 0.04 0.01 0.02 -0.06 -0.01 -0.02 -0.33 0.47 0.25 11 1 -0.06 -0.01 -0.06 -0.03 -0.01 -0.03 -0.27 0.59 0.16 12 1 0.03 -0.01 0.02 0.02 0.00 0.01 0.11 0.05 -0.10 13 1 -0.02 0.00 -0.01 0.01 0.00 -0.01 -0.08 -0.12 0.23 14 6 -0.04 -0.02 -0.04 0.11 0.06 0.11 0.00 0.00 0.00 15 6 0.11 0.05 0.11 0.04 0.02 0.04 0.01 0.01 -0.02 16 1 0.16 0.08 0.14 -0.45 -0.22 -0.42 0.00 0.00 0.01 17 1 0.14 0.08 0.14 -0.44 -0.23 -0.43 -0.02 0.03 0.01 18 1 -0.45 -0.20 -0.44 -0.15 -0.07 -0.15 0.00 -0.02 0.02 19 1 -0.44 -0.22 -0.43 -0.16 -0.07 -0.15 -0.06 0.09 0.01 31 32 33 A A A Frequencies -- 1146.1885 1168.0682 1182.6700 Red. masses -- 1.4810 9.6142 1.0942 Frc consts -- 1.1463 7.7286 0.9017 IR Inten -- 31.9847 180.9329 7.8250 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.03 0.00 0.12 0.32 -0.03 -0.01 -0.01 0.00 2 8 0.00 -0.01 0.01 -0.12 -0.15 0.13 0.01 0.01 -0.01 3 8 -0.01 -0.04 -0.01 -0.10 -0.49 -0.07 0.00 0.02 0.00 4 6 -0.02 -0.04 0.08 -0.09 0.00 -0.03 -0.02 0.00 0.03 5 6 0.00 0.09 -0.04 0.01 -0.04 0.03 0.00 -0.03 0.01 6 6 0.06 0.00 -0.06 -0.01 0.00 0.02 0.04 0.00 -0.04 7 6 -0.05 -0.04 0.03 0.01 0.05 -0.04 -0.01 0.02 0.00 8 6 0.02 0.01 -0.01 0.00 -0.03 -0.03 0.00 0.00 -0.02 9 6 0.00 -0.02 -0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 10 1 -0.20 0.34 0.24 0.24 -0.10 0.03 0.07 -0.20 -0.07 11 1 0.07 -0.23 -0.05 0.02 0.24 0.15 0.09 -0.17 -0.09 12 1 0.14 0.44 -0.20 0.02 -0.03 0.00 0.21 0.62 -0.26 13 1 0.28 0.01 -0.47 -0.31 -0.05 0.52 -0.28 -0.05 0.56 14 6 -0.02 -0.04 0.04 0.01 0.01 -0.02 0.00 0.01 0.00 15 6 -0.03 -0.03 0.04 0.00 0.01 -0.03 -0.01 0.00 0.01 16 1 0.07 0.02 -0.07 -0.01 -0.01 0.00 -0.03 0.00 0.03 17 1 -0.15 0.16 0.08 0.09 -0.07 -0.02 0.00 -0.01 0.00 18 1 0.01 0.08 -0.05 0.03 0.00 0.03 0.01 0.04 -0.03 19 1 0.11 -0.18 -0.02 0.00 0.10 0.06 0.03 -0.05 -0.01 34 35 36 A A A Frequencies -- 1243.9652 1305.8709 1328.8589 Red. masses -- 1.3948 1.3362 1.2509 Frc consts -- 1.2717 1.3425 1.3015 IR Inten -- 0.6705 15.7636 19.1398 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.02 0.04 -0.02 0.09 0.00 -0.01 -0.01 0.04 5 6 -0.01 0.11 -0.06 -0.02 -0.04 0.04 -0.02 0.08 -0.02 6 6 0.08 0.00 -0.08 -0.03 -0.02 0.04 -0.06 0.03 0.05 7 6 -0.03 -0.01 0.02 0.05 -0.05 -0.05 0.02 0.03 -0.02 8 6 -0.01 -0.02 0.01 -0.02 -0.04 0.02 0.02 -0.01 -0.03 9 6 0.00 -0.02 0.01 -0.02 -0.01 0.05 -0.01 -0.04 0.01 10 1 0.25 -0.55 -0.21 0.07 -0.14 -0.10 0.06 -0.16 -0.04 11 1 -0.30 0.56 0.27 -0.05 0.17 0.06 0.09 -0.11 -0.08 12 1 -0.02 -0.04 0.02 0.13 0.39 -0.15 0.02 -0.01 -0.03 13 1 0.02 -0.02 -0.02 0.19 0.01 -0.40 0.02 -0.03 -0.02 14 6 -0.01 -0.03 0.03 0.00 0.01 0.00 -0.02 0.00 0.02 15 6 -0.02 -0.02 0.03 0.01 0.00 -0.01 0.00 0.03 -0.02 16 1 0.07 0.02 -0.08 0.19 0.07 -0.23 0.32 0.12 -0.40 17 1 -0.11 0.11 0.05 0.24 -0.30 -0.09 0.25 -0.34 -0.09 18 1 0.01 0.08 -0.06 0.06 0.26 -0.19 -0.10 -0.41 0.31 19 1 0.08 -0.13 -0.02 -0.24 0.31 0.09 0.25 -0.32 -0.11 37 38 39 A A A Frequencies -- 1344.5247 1371.1398 1433.9903 Red. masses -- 1.3760 2.4254 4.2651 Frc consts -- 1.4656 2.6866 5.1674 IR Inten -- 4.7656 26.3503 10.1617 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.08 -0.01 -0.01 -0.03 0.06 -0.12 0.23 0.12 5 6 0.03 -0.06 0.00 0.02 0.19 -0.12 0.00 -0.12 0.05 6 6 -0.05 0.03 0.04 -0.15 -0.03 0.17 0.09 0.00 -0.09 7 6 0.05 -0.03 -0.04 0.04 0.04 -0.04 -0.11 0.25 0.11 8 6 -0.01 -0.04 0.01 0.02 0.00 -0.04 0.11 -0.02 -0.19 9 6 -0.02 0.00 0.05 -0.01 -0.05 0.02 -0.04 -0.21 0.04 10 1 0.08 -0.13 -0.09 0.17 -0.35 -0.10 0.09 -0.31 -0.10 11 1 -0.05 0.13 0.04 0.22 -0.33 -0.18 0.17 -0.31 -0.20 12 1 0.09 0.26 -0.11 0.03 0.00 -0.04 -0.05 -0.47 0.03 13 1 0.13 0.02 -0.27 0.00 -0.04 0.03 0.19 -0.15 -0.34 14 6 0.04 -0.01 -0.04 0.05 -0.06 -0.02 0.02 0.00 -0.02 15 6 -0.01 0.05 -0.02 0.04 -0.07 -0.01 0.01 -0.03 0.01 16 1 -0.29 -0.12 0.36 -0.08 -0.07 0.12 -0.06 -0.04 0.10 17 1 -0.23 0.33 0.07 -0.26 0.36 0.07 0.00 0.01 0.00 18 1 -0.10 -0.34 0.27 0.07 0.15 -0.14 0.04 0.07 -0.08 19 1 0.23 -0.27 -0.11 -0.31 0.36 0.13 -0.01 0.01 0.01 40 41 42 A A A Frequencies -- 1491.2210 1600.3887 1761.1384 Red. masses -- 9.7049 8.6318 9.9169 Frc consts -- 12.7152 13.0258 18.1223 IR Inten -- 233.3659 50.8495 3.2628 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.09 -0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.21 -0.11 -0.22 0.16 -0.22 -0.26 -0.01 -0.01 0.01 5 6 -0.03 0.01 0.01 0.01 0.03 -0.02 -0.17 0.01 0.17 6 6 0.02 0.02 -0.07 0.02 0.01 -0.03 -0.15 0.63 -0.15 7 6 0.00 -0.22 0.10 -0.05 0.43 0.05 0.04 -0.05 -0.03 8 6 0.18 0.41 -0.25 -0.02 -0.46 -0.01 0.00 -0.02 0.01 9 6 -0.26 -0.06 0.51 -0.13 0.21 0.28 0.01 0.00 -0.02 10 1 0.09 -0.15 -0.24 -0.01 0.16 -0.07 -0.04 0.02 0.04 11 1 -0.07 -0.28 -0.12 0.13 0.02 -0.12 -0.06 0.12 0.03 12 1 -0.06 0.01 -0.09 0.18 0.20 -0.21 0.00 0.00 -0.03 13 1 -0.07 0.00 -0.07 0.13 0.15 -0.28 -0.01 -0.01 0.00 14 6 -0.02 0.02 0.02 -0.04 0.02 0.03 0.12 -0.05 -0.10 15 6 -0.01 -0.01 0.02 0.02 -0.06 0.01 0.13 -0.49 0.11 16 1 0.02 0.03 -0.03 -0.01 0.04 -0.03 0.03 -0.08 0.01 17 1 0.00 -0.02 -0.01 0.00 -0.02 0.02 0.06 0.02 -0.07 18 1 0.01 0.07 -0.01 0.05 0.00 -0.04 0.19 -0.14 -0.14 19 1 0.01 -0.05 -0.01 -0.03 0.00 0.03 -0.11 -0.15 0.19 43 44 45 A A A Frequencies -- 1767.6220 2723.0409 2728.1389 Red. masses -- 9.8021 1.0945 1.0950 Frc consts -- 18.0447 4.7818 4.8015 IR Inten -- 3.6613 37.0268 40.8699 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.06 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 5 6 0.48 -0.24 -0.38 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.10 0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 8 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.07 -0.09 -0.03 0.04 0.08 -0.13 0.00 0.00 0.00 11 1 -0.04 0.01 0.03 0.01 0.01 -0.02 0.06 0.07 -0.08 12 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 0.03 13 1 0.01 0.02 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 14 6 -0.39 0.18 0.31 0.00 0.08 -0.04 0.00 -0.01 0.00 15 6 0.05 -0.17 0.03 0.01 0.00 -0.01 0.06 0.00 -0.06 16 1 -0.09 0.27 -0.03 0.31 -0.65 0.02 -0.03 0.07 0.00 17 1 -0.11 -0.17 0.20 -0.30 -0.32 0.48 0.03 0.04 -0.05 18 1 0.07 -0.05 -0.05 -0.05 0.04 0.04 -0.50 0.40 0.33 19 1 -0.07 -0.02 0.08 -0.03 -0.04 0.05 -0.26 -0.40 0.47 46 47 48 A A A Frequencies -- 2736.1195 2743.3488 2753.0306 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.1877 23.7575 127.2244 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 -0.02 -0.03 0.02 0.03 0.03 -0.04 8 6 0.00 0.00 0.00 0.03 -0.03 -0.04 0.02 -0.01 -0.03 9 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 10 1 -0.26 -0.49 0.80 -0.03 -0.05 0.09 0.01 0.02 -0.03 11 1 -0.05 -0.06 0.07 0.28 0.30 -0.36 -0.41 -0.45 0.53 12 1 0.02 -0.02 -0.02 -0.39 0.37 0.61 -0.25 0.25 0.40 13 1 -0.01 0.14 0.00 0.01 -0.10 0.00 0.01 -0.23 -0.01 14 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 16 1 0.06 -0.12 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 17 1 -0.04 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 0.01 0.05 -0.04 -0.03 -0.07 0.06 0.05 19 1 -0.01 -0.01 0.02 0.02 0.04 -0.04 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0389 2779.5119 2788.2658 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3701 220.5688 122.7309 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 0.04 0.07 -0.11 -0.01 -0.02 0.04 0.01 0.02 -0.03 11 1 -0.05 -0.06 0.07 0.00 0.00 0.00 -0.03 -0.04 0.05 12 1 -0.10 0.10 0.16 0.01 -0.01 -0.01 -0.02 0.02 0.04 13 1 -0.05 0.94 0.03 0.01 -0.13 0.00 0.00 0.08 0.00 14 6 0.01 0.00 -0.01 0.04 -0.02 -0.04 -0.02 0.01 0.02 15 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.05 -0.01 16 1 -0.04 0.11 -0.01 -0.23 0.54 -0.04 0.12 -0.28 0.02 17 1 -0.05 -0.07 0.09 -0.28 -0.35 0.47 0.14 0.18 -0.24 18 1 -0.02 0.02 0.01 0.22 -0.16 -0.16 0.42 -0.30 -0.30 19 1 0.01 0.01 -0.01 -0.15 -0.18 0.24 -0.28 -0.35 0.47 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.071611638.202511927.22953 X 0.99027 -0.11574 -0.07725 Y 0.11422 0.99317 -0.02375 Z 0.07947 0.01469 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04494 Rotational constants (GHZ): 1.29551 1.10166 0.93644 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.3 (Joules/Mol) 82.37006 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.85 140.45 211.05 260.77 319.65 (Kelvin) 363.74 426.67 471.72 481.97 577.62 615.03 655.10 706.40 791.47 858.68 868.64 1037.30 1121.26 1184.99 1209.65 1231.77 1319.08 1362.74 1366.70 1410.76 1423.51 1479.87 1495.77 1638.23 1649.11 1680.59 1701.60 1789.79 1878.85 1911.93 1934.47 1972.76 2063.19 2145.53 2302.60 2533.88 2543.21 3917.84 3925.18 3936.66 3947.06 3960.99 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095520 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.801 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.671 Vibration 1 0.596 1.976 4.687 Vibration 2 0.603 1.951 3.501 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115896D-43 -43.935932 -101.166223 Total V=0 0.276485D+17 16.441672 37.858349 Vib (Bot) 0.180331D-57 -57.743930 -132.960313 Vib (Bot) 1 0.386877D+01 0.587573 1.352936 Vib (Bot) 2 0.210338D+01 0.322918 0.743545 Vib (Bot) 3 0.138363D+01 0.141020 0.324710 Vib (Bot) 4 0.110770D+01 0.044421 0.102283 Vib (Bot) 5 0.889516D+00 -0.050846 -0.117078 Vib (Bot) 6 0.770970D+00 -0.112963 -0.260106 Vib (Bot) 7 0.642532D+00 -0.192106 -0.442339 Vib (Bot) 8 0.570633D+00 -0.243643 -0.561009 Vib (Bot) 9 0.556058D+00 -0.254880 -0.586882 Vib (Bot) 10 0.443482D+00 -0.353124 -0.813098 Vib (Bot) 11 0.408411D+00 -0.388902 -0.895481 Vib (Bot) 12 0.375004D+00 -0.425964 -0.980818 Vib (Bot) 13 0.337423D+00 -0.471825 -1.086416 Vib (Bot) 14 0.285254D+00 -0.544769 -1.254376 Vib (Bot) 15 0.251013D+00 -0.600304 -1.382252 Vib (Bot) 16 0.246376D+00 -0.608402 -1.400897 Vib (V=0) 0.430204D+03 2.633674 6.064259 Vib (V=0) 1 0.440094D+01 0.643546 1.481819 Vib (V=0) 2 0.266199D+01 0.425207 0.979074 Vib (V=0) 3 0.197120D+01 0.294731 0.678643 Vib (V=0) 4 0.171532D+01 0.234344 0.539597 Vib (V=0) 5 0.152041D+01 0.181961 0.418981 Vib (V=0) 6 0.141891D+01 0.151955 0.349888 Vib (V=0) 7 0.131415D+01 0.118646 0.273193 Vib (V=0) 8 0.125870D+01 0.099921 0.230078 Vib (V=0) 9 0.124780D+01 0.096144 0.221380 Vib (V=0) 10 0.116834D+01 0.067569 0.155583 Vib (V=0) 11 0.114560D+01 0.059033 0.135929 Vib (V=0) 12 0.112500D+01 0.051154 0.117785 Vib (V=0) 13 0.110320D+01 0.042656 0.098218 Vib (V=0) 14 0.107565D+01 0.031670 0.072923 Vib (V=0) 15 0.105947D+01 0.025089 0.057769 Vib (V=0) 16 0.105741D+01 0.024242 0.055818 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750730D+06 5.875484 13.528801 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000778 -0.000001458 0.000002176 2 8 -0.000002750 0.000003431 -0.000000585 3 8 -0.000001304 -0.000000734 -0.000001012 4 6 0.000003266 0.000007097 -0.000005476 5 6 0.000004182 -0.000000805 -0.000000773 6 6 0.000005056 -0.000013860 -0.000001213 7 6 -0.000004746 0.000002595 0.000004760 8 6 0.000000050 0.000001799 -0.000000794 9 6 -0.000002293 -0.000000682 0.000001719 10 1 0.000000624 -0.000000500 -0.000000048 11 1 0.000000082 -0.000000565 -0.000000554 12 1 0.000000206 0.000000040 -0.000000636 13 1 -0.000000370 -0.000000714 -0.000000104 14 6 -0.000002948 -0.000004598 0.000005760 15 6 0.000004024 0.000006708 -0.000004138 16 1 -0.000001281 0.000000697 0.000000589 17 1 -0.000000129 0.000000364 0.000000254 18 1 -0.000000714 0.000001239 0.000000082 19 1 -0.000000178 -0.000000053 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013860 RMS 0.000003168 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C8H8O2S1|JA1915|02-Nov-20 17|0||# opt=(calcall,ts,noeigen) freq pm6 geom=connectivity integral=g rid=ultrafine||Title Card Required||0,1|S,-1.6077927507,-0.2860742105, -0.359641685|O,-0.9147422855,0.7369061664,-1.1587504966|O,-1.737810050 5,-1.6922593078,-0.5598868725|C,0.7437893931,1.4772319782,-0.542839943 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time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 17:22:55 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\exoPM6TSopt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-1.6077927507,-0.2860742105,-0.359641685 O,0,-0.9147422855,0.7369061664,-1.1587504966 O,0,-1.7378100505,-1.6922593078,-0.5598868725 C,0,0.7437893931,1.4772319782,-0.5428399435 C,0,1.4028781891,0.1478912214,-0.4348422765 C,0,0.8890577665,-0.7261665096,0.6528581326 C,0,-0.189303536,-0.1388935186,1.4780095701 C,0,-0.2704983552,1.2385342137,1.6213708253 C,0,0.2171099601,2.077494857,0.5983741081 H,0,0.9411403139,2.0605982929,-1.4442730078 H,0,-0.645651652,-0.7990569866,2.2162501696 H,0,-0.8140888126,1.6767043931,2.4589504102 H,0,0.0454274484,3.1475529953,0.6372326267 C,0,2.3951373133,-0.1935922836,-1.2681335159 C,0,1.3668647839,-1.9551633502,0.8989873044 H,0,2.9160599211,-1.1401010352,-1.2177591558 H,0,2.7559109838,0.4468065932,-2.0602671805 H,0,2.1577737316,-2.4159660827,0.3265661359 H,0,0.9913106377,-2.5903624262,1.6876298512 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4715 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4263 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.9179 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.4877 calculate D2E/DX2 analytically ! ! R5 R(4,9) 1.3929 calculate D2E/DX2 analytically ! ! R6 R(4,10) 1.0917 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.487 calculate D2E/DX2 analytically ! ! R8 R(5,14) 1.34 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4794 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.3872 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.41 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.0844 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(14,17) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0796 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 130.6976 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 120.0826 calculate D2E/DX2 analytically ! ! A3 A(2,4,5) 93.5264 calculate D2E/DX2 analytically ! ! A4 A(2,4,9) 95.8821 calculate D2E/DX2 analytically ! ! A5 A(2,4,10) 95.5911 calculate D2E/DX2 analytically ! ! A6 A(5,4,9) 119.5464 calculate D2E/DX2 analytically ! ! A7 A(5,4,10) 117.2153 calculate D2E/DX2 analytically ! ! A8 A(9,4,10) 120.9702 calculate D2E/DX2 analytically ! ! A9 A(4,5,6) 115.1671 calculate D2E/DX2 analytically ! ! A10 A(4,5,14) 120.7062 calculate D2E/DX2 analytically ! ! A11 A(6,5,14) 124.1227 calculate D2E/DX2 analytically ! ! A12 A(5,6,7) 115.2475 calculate D2E/DX2 analytically ! ! A13 A(5,6,15) 123.3461 calculate D2E/DX2 analytically ! ! A14 A(7,6,15) 121.3999 calculate D2E/DX2 analytically ! ! A15 A(6,7,8) 119.6342 calculate D2E/DX2 analytically ! ! A16 A(6,7,11) 116.2528 calculate D2E/DX2 analytically ! ! A17 A(8,7,11) 120.4419 calculate D2E/DX2 analytically ! ! A18 A(7,8,9) 119.7075 calculate D2E/DX2 analytically ! ! A19 A(7,8,12) 120.5007 calculate D2E/DX2 analytically ! ! A20 A(9,8,12) 119.3796 calculate D2E/DX2 analytically ! ! A21 A(4,9,8) 117.9554 calculate D2E/DX2 analytically ! ! A22 A(4,9,13) 120.9615 calculate D2E/DX2 analytically ! ! A23 A(8,9,13) 120.422 calculate D2E/DX2 analytically ! ! A24 A(5,14,16) 123.4157 calculate D2E/DX2 analytically ! ! A25 A(5,14,17) 123.5075 calculate D2E/DX2 analytically ! ! A26 A(16,14,17) 113.0767 calculate D2E/DX2 analytically ! ! A27 A(6,15,18) 123.692 calculate D2E/DX2 analytically ! ! A28 A(6,15,19) 123.2967 calculate D2E/DX2 analytically ! ! A29 A(18,15,19) 113.0089 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -105.7106 calculate D2E/DX2 analytically ! ! D2 D(1,2,4,5) 56.0134 calculate D2E/DX2 analytically ! ! D3 D(1,2,4,9) -64.1871 calculate D2E/DX2 analytically ! ! D4 D(1,2,4,10) 173.816 calculate D2E/DX2 analytically ! ! D5 D(2,4,5,6) -69.4586 calculate D2E/DX2 analytically ! ! D6 D(2,4,5,14) 111.2392 calculate D2E/DX2 analytically ! ! D7 D(9,4,5,6) 29.3397 calculate D2E/DX2 analytically ! ! D8 D(9,4,5,14) -149.9625 calculate D2E/DX2 analytically ! ! D9 D(10,4,5,6) -167.5908 calculate D2E/DX2 analytically ! ! D10 D(10,4,5,14) 13.1071 calculate D2E/DX2 analytically ! ! D11 D(2,4,9,8) 66.9672 calculate D2E/DX2 analytically ! ! D12 D(2,4,9,13) -103.752 calculate D2E/DX2 analytically ! ! D13 D(5,4,9,8) -30.4721 calculate D2E/DX2 analytically ! ! D14 D(5,4,9,13) 158.8087 calculate D2E/DX2 analytically ! ! D15 D(10,4,9,8) 167.1075 calculate D2E/DX2 analytically ! ! D16 D(10,4,9,13) -3.6117 calculate D2E/DX2 analytically ! ! D17 D(4,5,6,7) -0.7514 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,15) -179.836 calculate D2E/DX2 analytically ! ! D19 D(14,5,6,7) 178.5239 calculate D2E/DX2 analytically ! ! D20 D(14,5,6,15) -0.5608 calculate D2E/DX2 analytically ! ! D21 D(4,5,14,16) 178.8855 calculate D2E/DX2 analytically ! ! D22 D(4,5,14,17) -1.2353 calculate D2E/DX2 analytically ! ! D23 D(6,5,14,16) -0.3516 calculate D2E/DX2 analytically ! ! D24 D(6,5,14,17) 179.5276 calculate D2E/DX2 analytically ! ! D25 D(5,6,7,8) -27.2791 calculate D2E/DX2 analytically ! ! D26 D(5,6,7,11) 174.2049 calculate D2E/DX2 analytically ! ! D27 D(15,6,7,8) 151.8251 calculate D2E/DX2 analytically ! ! D28 D(15,6,7,11) -6.691 calculate D2E/DX2 analytically ! ! D29 D(5,6,15,18) -0.4277 calculate D2E/DX2 analytically ! ! D30 D(5,6,15,19) -179.8356 calculate D2E/DX2 analytically ! ! D31 D(7,6,15,18) -179.4578 calculate D2E/DX2 analytically ! ! D32 D(7,6,15,19) 1.1343 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) 28.1616 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,12) -159.2526 calculate D2E/DX2 analytically ! ! D35 D(11,7,8,9) -174.2331 calculate D2E/DX2 analytically ! ! D36 D(11,7,8,12) -1.6473 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) 1.2784 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,13) 172.0498 calculate D2E/DX2 analytically ! ! D39 D(12,8,9,4) -171.3909 calculate D2E/DX2 analytically ! ! D40 D(12,8,9,13) -0.6195 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.607793 -0.286074 -0.359642 2 8 0 -0.914742 0.736906 -1.158750 3 8 0 -1.737810 -1.692259 -0.559887 4 6 0 0.743789 1.477232 -0.542840 5 6 0 1.402878 0.147891 -0.434842 6 6 0 0.889058 -0.726167 0.652858 7 6 0 -0.189304 -0.138894 1.478010 8 6 0 -0.270498 1.238534 1.621371 9 6 0 0.217110 2.077495 0.598374 10 1 0 0.941140 2.060598 -1.444273 11 1 0 -0.645652 -0.799057 2.216250 12 1 0 -0.814089 1.676704 2.458950 13 1 0 0.045427 3.147553 0.637233 14 6 0 2.395137 -0.193592 -1.268134 15 6 0 1.366865 -1.955163 0.898987 16 1 0 2.916060 -1.140101 -1.217759 17 1 0 2.755911 0.446807 -2.060267 18 1 0 2.157774 -2.415966 0.326566 19 1 0 0.991311 -2.590362 1.687630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471524 0.000000 3 O 1.426310 2.633804 0.000000 4 C 2.944953 1.917852 4.025457 0.000000 5 C 3.042716 2.498469 3.642213 1.487686 0.000000 6 C 2.730037 2.945539 3.050331 2.511128 1.486970 7 C 2.326099 2.871548 2.993967 2.750701 2.505253 8 C 2.834995 2.897543 3.937060 2.401992 2.866654 9 C 3.136004 2.483094 4.401628 1.392866 2.489368 10 H 3.630476 2.297386 4.694982 1.091717 2.211470 11 H 2.797157 3.717825 3.114090 3.837267 3.481591 12 H 3.525185 3.739132 4.616986 3.387849 3.953005 13 H 3.939123 3.155741 5.294980 2.161077 3.462656 14 C 4.105771 3.439927 4.452962 2.458588 1.339986 15 C 3.635738 4.085004 3.440413 3.774709 2.490630 16 H 4.683051 4.266343 4.732460 3.467666 2.135791 17 H 4.740375 3.790856 5.198103 2.722682 2.135897 18 H 4.380275 4.646195 4.060188 4.232282 2.779024 19 H 4.031923 4.775525 3.647742 4.645599 3.488884 6 7 8 9 10 6 C 0.000000 7 C 1.479401 0.000000 8 C 2.478434 1.387246 0.000000 9 C 2.883574 2.418948 1.410014 0.000000 10 H 3.488084 3.828238 3.397356 2.167236 0.000000 11 H 2.191995 1.090444 2.155551 3.411221 4.908662 12 H 3.454919 2.156153 1.090423 2.164659 4.296901 13 H 3.964550 3.400402 2.170873 1.084440 2.513252 14 C 2.498423 3.771423 4.183998 3.658619 2.688216 15 C 1.341384 2.460846 3.660943 4.204121 4.668881 16 H 2.789138 4.232360 4.885972 4.575543 3.767770 17 H 3.496006 4.640769 4.831195 4.021570 2.505427 18 H 2.138113 3.466937 4.574756 4.902168 4.965450 19 H 2.134581 2.729009 4.031997 4.855384 5.607385 11 12 13 14 15 11 H 0.000000 12 H 2.493325 0.000000 13 H 4.306578 2.494157 0.000000 14 C 4.664109 5.261967 4.507195 0.000000 15 C 2.668705 4.514477 5.277540 2.976053 0.000000 16 H 4.959286 5.946982 5.483202 1.081562 2.746807 17 H 5.604588 5.889047 4.681587 1.080622 4.056611 18 H 3.747599 5.488987 5.959133 2.745606 1.079603 19 H 2.483518 4.697048 5.909459 4.056079 1.080035 16 17 18 19 16 H 0.000000 17 H 1.803814 0.000000 18 H 2.141908 3.774945 0.000000 19 H 3.774812 5.136628 1.800984 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 16 0 -1.619903 -0.122271 -0.437720 2 8 0 -0.794196 0.815464 -1.215051 3 8 0 -1.884008 -1.510363 -0.632162 4 6 0 0.904413 1.391316 -0.535876 5 6 0 1.419838 0.003435 -0.389819 6 6 0 0.775605 -0.800823 0.682195 7 6 0 -0.270312 -0.097352 1.456672 8 6 0 -0.216739 1.282847 1.585637 9 6 0 0.395217 2.055631 0.577444 10 1 0 1.196874 1.940725 -1.432794 11 1 0 -0.821334 -0.698888 2.180273 12 1 0 -0.746793 1.783954 2.396166 13 1 0 0.331856 3.137970 0.600623 14 6 0 2.405515 -0.446903 -1.177981 15 6 0 1.115391 -2.068842 0.957853 16 1 0 2.824922 -1.440647 -1.098314 17 1 0 2.861736 0.144003 -1.959285 18 1 0 1.878101 -2.614314 0.422805 19 1 0 0.645150 -2.653120 1.735007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955122 1.1016594 0.9364433 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5557091765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\exoPM6TSopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540301549E-02 A.U. after 2 cycles NFock= 1 Conv=0.29D-09 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84809 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.830054 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.610828 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.612411 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.877255 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.021821 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.930452 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.345793 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.005662 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.339804 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856825 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.832235 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863393 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.833274 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319892 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.357990 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838874 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.843402 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841050 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838985 Mulliken charges: 1 1 S 1.169946 2 O -0.610828 3 O -0.612411 4 C 0.122745 5 C -0.021821 6 C 0.069548 7 C -0.345793 8 C -0.005662 9 C -0.339804 10 H 0.143175 11 H 0.167765 12 H 0.136607 13 H 0.166726 14 C -0.319892 15 C -0.357990 16 H 0.161126 17 H 0.156598 18 H 0.158950 19 H 0.161015 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.169946 2 O -0.610828 3 O -0.612411 4 C 0.265920 5 C -0.021821 6 C 0.069548 7 C -0.178029 8 C 0.130945 9 C -0.173078 14 C -0.002168 15 C -0.038025 APT charges: 1 1 S 1.197316 2 O -0.518552 3 O -0.678059 4 C 0.317507 5 C -0.021238 6 C 0.124480 7 C -0.604813 8 C 0.316046 9 C -0.749254 10 H 0.142618 11 H 0.180117 12 H 0.156113 13 H 0.217134 14 C -0.384247 15 C -0.441841 16 H 0.162704 17 H 0.211956 18 H 0.158401 19 H 0.213617 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.197316 2 O -0.518552 3 O -0.678059 4 C 0.460125 5 C -0.021238 6 C 0.124480 7 C -0.424696 8 C 0.472159 9 C -0.532120 14 C -0.009587 15 C -0.069824 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6161 Y= 1.0775 Z= 1.4841 Tot= 1.9347 N-N= 3.495557091765D+02 E-N=-6.274452752049D+02 KE=-3.453930304463D+01 Exact polarizability: 93.865 11.225 130.079 -19.084 -6.218 92.194 Approx polarizability: 69.769 17.939 123.286 -17.787 -5.503 75.210 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -482.8052 -1.4968 -1.0452 -0.0475 0.0567 0.4515 Low frequencies --- 2.0244 53.4155 97.6149 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9118795 14.0304720 46.6180643 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -482.8052 53.4155 97.6149 Red. masses -- 9.3138 4.0851 6.4745 Frc consts -- 1.2792 0.0069 0.0363 IR Inten -- 36.8305 0.2387 1.9957 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 0.02 0.13 -0.02 -0.01 0.04 0.03 -0.06 0.05 2 8 0.36 0.13 0.14 0.00 -0.09 -0.02 -0.10 0.09 0.08 3 8 0.04 0.01 -0.01 -0.13 0.00 0.14 0.41 -0.12 -0.07 4 6 -0.45 -0.19 -0.25 -0.02 0.00 -0.06 -0.02 0.01 -0.03 5 6 -0.02 -0.04 -0.02 0.07 0.04 0.02 -0.06 0.00 0.00 6 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.07 -0.11 0.02 -0.01 7 6 -0.24 -0.05 -0.29 0.05 0.01 -0.01 0.02 0.11 0.07 8 6 0.02 0.07 -0.05 0.04 0.01 -0.03 0.07 0.11 0.02 9 6 -0.07 -0.02 0.07 -0.02 0.01 -0.07 0.05 0.06 -0.03 10 1 -0.31 -0.08 -0.14 -0.06 -0.03 -0.08 -0.03 -0.03 -0.06 11 1 -0.11 0.02 -0.13 0.08 0.02 0.03 0.04 0.16 0.13 12 1 0.22 -0.06 0.16 0.07 0.02 -0.01 0.13 0.16 0.03 13 1 0.28 -0.01 0.07 -0.07 0.01 -0.10 0.07 0.07 -0.07 14 6 0.02 0.02 0.01 0.25 0.14 0.19 -0.07 -0.05 0.02 15 6 0.01 0.00 0.02 -0.15 -0.08 -0.21 -0.32 -0.06 -0.14 16 1 0.11 0.06 0.09 0.35 0.19 0.28 -0.10 -0.06 0.04 17 1 -0.03 0.01 -0.03 0.32 0.17 0.25 -0.04 -0.07 0.01 18 1 0.05 0.01 0.06 -0.21 -0.10 -0.28 -0.45 -0.15 -0.24 19 1 -0.01 -0.01 0.00 -0.21 -0.11 -0.28 -0.38 -0.05 -0.17 4 5 6 A A A Frequencies -- 146.6873 181.2448 222.1694 Red. masses -- 6.8149 10.3130 5.5516 Frc consts -- 0.0864 0.1996 0.1614 IR Inten -- 5.2143 0.3188 14.9247 Atom AN X Y Z X Y Z X Y Z 1 16 0.14 -0.01 -0.08 -0.14 0.21 -0.03 -0.05 -0.10 0.05 2 8 0.25 -0.14 -0.13 -0.14 0.14 -0.12 -0.04 -0.03 0.16 3 8 0.00 -0.03 0.33 0.39 0.03 0.39 -0.05 -0.11 0.04 4 6 0.04 0.09 0.12 0.04 -0.06 0.00 0.22 0.10 0.07 5 6 -0.01 0.07 0.03 0.01 -0.07 -0.04 0.08 0.05 -0.04 6 6 -0.04 0.04 -0.01 -0.02 -0.10 -0.08 -0.06 0.05 -0.12 7 6 -0.06 0.01 0.00 -0.11 -0.14 -0.15 -0.22 0.03 -0.28 8 6 -0.12 0.01 0.04 -0.12 -0.16 -0.09 -0.03 0.02 -0.09 9 6 -0.08 0.05 0.10 -0.03 -0.12 -0.01 0.22 0.05 0.09 10 1 0.12 0.16 0.19 0.07 -0.04 0.02 0.19 0.12 0.08 11 1 -0.07 -0.03 -0.04 -0.18 -0.20 -0.24 -0.30 0.02 -0.34 12 1 -0.18 -0.04 0.03 -0.20 -0.18 -0.12 -0.07 0.00 -0.10 13 1 -0.10 0.04 0.13 -0.04 -0.12 0.03 0.38 0.06 0.21 14 6 -0.20 0.00 -0.17 0.11 -0.03 0.06 0.06 0.00 -0.04 15 6 -0.14 -0.02 -0.13 0.12 -0.04 0.03 -0.03 0.10 0.01 16 1 -0.32 -0.06 -0.32 0.13 -0.02 0.09 -0.07 -0.06 -0.13 17 1 -0.24 0.01 -0.18 0.18 0.00 0.12 0.17 0.02 0.03 18 1 -0.16 -0.01 -0.17 0.23 0.02 0.13 0.11 0.12 0.20 19 1 -0.21 -0.07 -0.21 0.11 -0.05 0.02 -0.15 0.11 -0.04 7 8 9 A A A Frequencies -- 252.8121 296.5523 327.8655 Red. masses -- 4.6261 11.4257 3.0707 Frc consts -- 0.1742 0.5920 0.1945 IR Inten -- 13.9021 40.5975 16.2801 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.05 0.17 0.27 -0.12 -0.13 0.09 0.00 0.06 2 8 0.04 -0.03 0.08 -0.21 0.50 0.21 -0.08 0.03 -0.07 3 8 0.02 0.07 -0.10 -0.20 -0.04 0.21 -0.02 0.03 -0.01 4 6 0.13 0.00 0.03 -0.01 0.00 -0.05 0.03 -0.03 0.01 5 6 0.13 0.01 0.05 -0.03 -0.01 -0.02 0.01 -0.05 -0.02 6 6 0.10 0.01 0.03 0.02 -0.02 0.01 0.02 -0.06 -0.02 7 6 0.02 -0.02 -0.03 0.03 -0.02 0.01 0.01 -0.03 -0.04 8 6 -0.24 0.00 -0.16 -0.13 -0.01 -0.11 -0.02 -0.04 -0.03 9 6 -0.18 0.01 -0.12 -0.07 0.00 -0.07 -0.02 -0.03 -0.03 10 1 0.21 -0.01 0.05 0.11 0.00 -0.01 0.04 -0.03 0.02 11 1 0.10 -0.04 0.03 0.02 -0.02 0.00 0.00 -0.03 -0.04 12 1 -0.47 -0.01 -0.30 -0.29 -0.01 -0.22 -0.05 -0.05 -0.04 13 1 -0.38 0.01 -0.24 -0.13 0.00 -0.10 -0.06 -0.03 -0.04 14 6 0.00 -0.11 -0.05 0.00 -0.15 0.10 0.04 0.19 -0.12 15 6 0.00 -0.04 -0.10 0.04 -0.03 -0.06 -0.16 -0.06 0.19 16 1 -0.11 -0.16 -0.08 -0.05 -0.16 0.27 0.21 0.25 -0.31 17 1 -0.02 -0.18 -0.11 0.11 -0.27 0.07 -0.10 0.40 -0.06 18 1 0.01 -0.02 -0.12 0.01 -0.01 -0.12 -0.20 -0.27 0.37 19 1 -0.07 -0.11 -0.20 0.10 -0.06 -0.04 -0.32 0.15 0.26 10 11 12 A A A Frequencies -- 334.9839 401.4695 427.4675 Red. masses -- 7.2775 2.5835 3.0196 Frc consts -- 0.4812 0.2453 0.3251 IR Inten -- 72.0679 0.0325 2.6774 Atom AN X Y Z X Y Z X Y Z 1 16 0.21 0.01 0.19 -0.02 0.00 -0.02 0.00 -0.01 0.00 2 8 -0.16 -0.08 -0.30 0.01 0.01 0.02 -0.12 0.02 -0.12 3 8 -0.01 0.08 -0.07 0.00 -0.01 0.01 -0.02 -0.01 0.00 4 6 0.01 0.09 -0.01 -0.02 0.06 0.00 -0.05 -0.02 -0.01 5 6 -0.15 0.04 -0.07 0.11 0.08 -0.06 0.14 0.07 0.18 6 6 -0.16 0.00 -0.11 0.06 0.07 -0.11 0.17 0.04 0.16 7 6 -0.15 -0.03 -0.06 0.04 -0.03 -0.05 -0.05 0.00 -0.10 8 6 0.04 -0.05 0.06 0.08 -0.06 0.12 0.06 0.00 0.01 9 6 -0.01 -0.02 0.03 -0.16 -0.02 0.00 0.05 0.01 0.03 10 1 -0.01 0.11 0.01 -0.07 0.12 0.03 -0.16 -0.08 -0.08 11 1 -0.15 -0.05 -0.07 0.09 -0.11 -0.07 -0.17 0.00 -0.19 12 1 0.19 -0.05 0.16 0.27 -0.14 0.28 0.11 -0.02 0.05 13 1 0.00 -0.02 0.12 -0.40 -0.03 -0.05 0.10 0.02 0.05 14 6 -0.03 -0.11 0.16 0.06 -0.13 -0.02 -0.06 -0.02 -0.01 15 6 0.08 0.08 -0.06 -0.10 0.07 0.07 -0.01 -0.05 -0.04 16 1 -0.21 -0.19 0.31 -0.15 -0.21 0.11 0.09 0.05 0.14 17 1 0.26 -0.23 0.25 0.21 -0.30 -0.05 -0.38 -0.19 -0.32 18 1 0.17 0.21 -0.08 -0.07 -0.10 0.30 0.17 0.05 0.12 19 1 0.24 0.02 -0.02 -0.32 0.24 0.07 -0.36 -0.24 -0.39 13 14 15 A A A Frequencies -- 455.3157 490.9716 550.0986 Red. masses -- 2.7444 3.6163 3.3715 Frc consts -- 0.3352 0.5136 0.6011 IR Inten -- 7.1856 3.2484 3.2651 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 2 8 0.02 0.01 0.05 0.03 -0.03 -0.01 -0.06 0.02 -0.08 3 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 4 6 0.08 0.04 0.03 -0.07 0.17 -0.01 -0.08 -0.10 0.17 5 6 -0.02 0.00 0.13 -0.12 0.12 -0.01 0.07 -0.10 -0.01 6 6 -0.09 -0.13 -0.01 0.12 -0.11 -0.04 0.06 -0.06 -0.01 7 6 -0.05 0.00 -0.08 0.16 -0.06 -0.09 0.06 0.14 -0.14 8 6 0.17 0.01 -0.02 0.00 -0.05 -0.15 -0.04 0.17 0.09 9 6 -0.11 0.10 -0.12 0.06 0.17 0.05 -0.06 0.12 0.10 10 1 0.16 -0.07 -0.01 -0.09 0.14 -0.03 -0.10 -0.10 0.16 11 1 -0.08 0.10 -0.02 0.16 -0.03 -0.06 0.02 0.13 -0.17 12 1 0.42 -0.03 0.17 -0.21 -0.17 -0.21 -0.08 0.03 0.13 13 1 -0.42 0.08 -0.26 0.19 0.16 0.26 0.00 0.13 -0.07 14 6 -0.08 0.06 0.03 -0.10 -0.01 0.12 0.07 -0.06 -0.04 15 6 0.07 -0.09 0.01 -0.01 -0.14 0.08 0.05 -0.07 -0.02 16 1 -0.22 -0.02 -0.24 -0.23 -0.06 0.32 -0.15 -0.18 -0.31 17 1 0.01 0.21 0.20 0.06 -0.19 0.08 0.31 0.09 0.21 18 1 0.26 0.07 0.12 -0.18 -0.39 0.10 -0.23 -0.20 -0.29 19 1 0.04 -0.21 -0.10 -0.04 0.09 0.24 0.34 0.04 0.24 16 17 18 A A A Frequencies -- 596.8164 603.7354 720.9609 Red. masses -- 1.1846 1.4055 3.5493 Frc consts -- 0.2486 0.3018 1.0870 IR Inten -- 5.4515 5.3343 5.5873 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 8 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 0.02 -0.03 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.05 0.02 0.00 0.02 0.00 0.07 -0.07 -0.03 0.02 5 6 0.00 0.01 0.01 -0.05 -0.06 -0.07 0.24 0.09 0.20 6 6 0.02 0.02 0.04 -0.04 -0.05 -0.06 -0.22 -0.08 -0.20 7 6 -0.06 -0.02 -0.04 0.03 0.05 -0.03 0.02 -0.03 0.07 8 6 0.04 -0.02 0.01 -0.01 0.05 0.03 -0.02 -0.02 -0.07 9 6 -0.02 -0.02 -0.02 -0.04 0.05 0.02 0.04 0.05 0.02 10 1 0.08 0.02 0.01 0.13 0.04 0.13 -0.32 -0.15 -0.14 11 1 -0.15 -0.03 -0.12 0.08 0.05 0.02 0.27 0.03 0.31 12 1 0.11 -0.02 0.05 0.01 0.00 0.07 -0.06 -0.02 -0.09 13 1 -0.13 -0.02 -0.04 -0.03 0.05 -0.02 0.10 0.05 0.05 14 6 -0.01 0.01 0.01 0.02 -0.01 0.00 0.00 -0.03 -0.03 15 6 -0.01 0.00 0.00 0.02 -0.02 0.00 0.01 0.03 0.01 16 1 0.20 0.12 0.20 0.48 0.21 0.43 0.06 0.00 0.00 17 1 -0.24 -0.09 -0.20 -0.37 -0.21 -0.38 -0.30 -0.16 -0.31 18 1 -0.43 -0.19 -0.42 0.21 0.07 0.19 -0.03 0.02 -0.03 19 1 0.39 0.18 0.36 -0.12 -0.09 -0.13 0.30 0.17 0.30 19 20 21 A A A Frequencies -- 779.3133 823.6096 840.7476 Red. masses -- 1.4030 5.1096 2.8437 Frc consts -- 0.5020 2.0421 1.1843 IR Inten -- 112.2738 0.7732 1.6242 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 2 8 -0.02 -0.07 0.08 0.00 -0.01 0.03 -0.03 -0.04 0.03 3 8 0.02 0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 4 6 -0.03 0.00 0.01 0.08 0.03 -0.18 -0.01 0.15 -0.07 5 6 -0.01 0.00 -0.02 0.02 0.14 0.10 0.09 0.04 -0.10 6 6 -0.01 -0.02 -0.01 0.00 -0.12 -0.12 -0.04 -0.10 0.09 7 6 0.00 0.02 0.00 0.09 0.17 -0.09 -0.12 0.01 0.11 8 6 0.03 -0.01 0.04 -0.14 0.15 0.23 -0.04 0.03 0.01 9 6 0.06 0.01 0.02 0.00 -0.30 -0.04 -0.06 0.05 -0.02 10 1 -0.49 -0.12 -0.21 0.19 0.15 -0.06 -0.17 0.21 -0.08 11 1 -0.37 -0.02 -0.33 -0.05 0.03 -0.30 -0.28 0.10 0.06 12 1 -0.35 0.04 -0.23 -0.13 0.26 0.14 0.22 0.12 0.13 13 1 -0.44 -0.01 -0.22 0.25 -0.26 -0.07 0.30 0.07 0.31 14 6 0.00 0.00 -0.01 -0.10 0.08 0.06 0.12 -0.01 -0.12 15 6 0.00 -0.01 0.00 0.06 -0.12 0.00 0.00 -0.15 0.07 16 1 0.03 0.01 0.05 -0.27 0.00 0.16 -0.01 -0.07 0.04 17 1 0.01 -0.02 -0.01 -0.07 -0.08 -0.03 0.29 -0.25 -0.18 18 1 0.05 0.02 0.03 0.07 -0.26 0.17 0.05 0.04 -0.09 19 1 0.00 -0.02 -0.01 0.03 0.04 0.11 0.21 -0.39 -0.01 22 23 24 A A A Frequencies -- 856.1211 916.8043 947.1518 Red. masses -- 2.6353 1.4187 1.5577 Frc consts -- 1.1380 0.7026 0.8233 IR Inten -- 6.6301 2.7874 7.8987 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.01 0.05 0.01 0.00 -0.02 0.00 0.00 0.00 2 8 0.10 0.14 -0.13 -0.02 -0.03 0.02 -0.01 -0.01 0.00 3 8 -0.04 -0.14 -0.01 0.01 0.04 0.01 0.00 0.01 0.00 4 6 0.02 0.06 -0.04 0.03 0.00 0.01 -0.03 -0.12 0.07 5 6 0.01 0.03 -0.05 -0.02 0.01 -0.02 0.00 0.04 0.00 6 6 -0.03 -0.04 0.03 0.03 0.00 0.03 0.00 0.00 -0.01 7 6 -0.03 0.00 0.05 -0.07 0.01 -0.06 -0.03 -0.02 0.05 8 6 0.05 0.02 0.04 -0.07 0.02 -0.03 0.02 0.00 -0.04 9 6 0.09 -0.02 0.07 0.08 -0.04 0.05 0.02 0.01 -0.02 10 1 0.06 0.17 0.04 -0.26 -0.04 -0.10 0.29 -0.09 0.18 11 1 -0.03 0.06 0.10 0.56 0.07 0.48 -0.18 0.02 -0.04 12 1 -0.38 0.10 -0.27 0.28 0.01 0.21 0.06 0.08 -0.06 13 1 -0.68 -0.04 -0.28 -0.35 -0.05 -0.21 0.06 0.01 -0.19 14 6 0.03 0.01 -0.03 -0.01 0.03 -0.01 -0.01 0.13 -0.06 15 6 0.00 -0.05 0.03 0.01 -0.02 0.01 0.02 0.00 -0.03 16 1 -0.02 -0.01 0.08 -0.09 0.00 0.12 -0.42 -0.06 0.45 17 1 0.09 -0.11 -0.08 0.09 -0.07 -0.01 0.36 -0.39 -0.17 18 1 0.05 0.04 -0.01 -0.05 -0.03 -0.06 -0.01 -0.14 0.09 19 1 0.06 -0.15 -0.02 0.01 -0.07 -0.02 -0.08 0.14 0.03 25 26 27 A A A Frequencies -- 949.9049 980.5297 989.3871 Red. masses -- 1.5537 1.5750 1.5625 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4849 2.6639 47.8380 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.01 2 8 0.01 0.02 -0.01 -0.04 -0.04 0.03 -0.04 -0.04 0.02 3 8 0.00 -0.02 0.00 0.01 0.05 0.01 0.01 0.05 0.00 4 6 0.01 0.03 0.00 -0.04 0.02 -0.03 -0.12 0.01 -0.06 5 6 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.03 0.01 0.01 6 6 0.03 -0.02 -0.02 0.01 -0.01 0.01 -0.01 0.00 -0.01 7 6 -0.08 -0.01 0.10 -0.11 0.00 -0.03 0.03 0.00 0.02 8 6 -0.05 0.03 -0.01 0.12 0.00 0.07 -0.05 0.00 -0.05 9 6 0.02 0.03 0.00 -0.03 0.00 -0.01 0.10 0.01 0.05 10 1 -0.16 -0.02 -0.09 0.31 0.15 0.18 0.63 0.27 0.35 11 1 -0.19 0.03 0.02 0.31 0.12 0.39 -0.16 -0.01 -0.14 12 1 0.23 0.15 0.10 -0.52 0.09 -0.39 0.24 -0.01 0.14 13 1 -0.06 0.03 -0.04 0.05 0.00 0.08 -0.39 -0.01 -0.15 14 6 0.01 -0.05 0.01 0.02 -0.02 0.00 0.02 -0.04 0.02 15 6 0.11 -0.03 -0.10 0.04 -0.01 -0.02 -0.01 -0.01 0.00 16 1 0.15 0.02 -0.13 0.03 -0.02 -0.11 0.07 -0.02 -0.20 17 1 -0.10 0.12 0.06 -0.03 0.03 0.00 -0.11 0.08 0.01 18 1 -0.05 -0.56 0.33 -0.07 -0.21 0.04 0.03 0.05 0.00 19 1 -0.30 0.45 0.08 -0.11 0.11 -0.01 0.07 -0.02 0.03 28 29 30 A A A Frequencies -- 1028.5634 1039.6140 1138.6283 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0267 102.9466 7.8826 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 5 6 0.02 0.01 0.02 -0.04 -0.02 -0.04 0.01 0.02 -0.01 6 6 -0.04 -0.02 -0.04 -0.01 0.00 -0.01 -0.03 0.00 0.04 7 6 0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 -0.04 8 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.11 9 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 0.02 10 1 0.04 0.01 0.02 -0.06 -0.01 -0.02 -0.33 0.47 0.25 11 1 -0.06 -0.01 -0.06 -0.03 -0.01 -0.03 -0.27 0.59 0.16 12 1 0.03 -0.01 0.02 0.02 0.00 0.01 0.11 0.05 -0.10 13 1 -0.02 0.00 -0.01 0.01 0.00 -0.01 -0.08 -0.12 0.23 14 6 -0.04 -0.02 -0.04 0.11 0.06 0.11 0.00 0.00 0.00 15 6 0.11 0.05 0.11 0.04 0.02 0.04 0.01 0.01 -0.02 16 1 0.16 0.08 0.14 -0.45 -0.22 -0.42 0.00 0.00 0.01 17 1 0.14 0.08 0.14 -0.44 -0.23 -0.43 -0.02 0.03 0.01 18 1 -0.45 -0.20 -0.44 -0.15 -0.07 -0.15 0.00 -0.02 0.02 19 1 -0.44 -0.22 -0.43 -0.16 -0.07 -0.15 -0.06 0.09 0.01 31 32 33 A A A Frequencies -- 1146.1885 1168.0682 1182.6700 Red. masses -- 1.4810 9.6142 1.0942 Frc consts -- 1.1463 7.7286 0.9017 IR Inten -- 31.9847 180.9329 7.8250 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.03 0.00 0.12 0.32 -0.03 -0.01 -0.01 0.00 2 8 0.00 -0.01 0.01 -0.12 -0.15 0.13 0.01 0.01 -0.01 3 8 -0.01 -0.04 -0.01 -0.10 -0.49 -0.07 0.00 0.02 0.00 4 6 -0.02 -0.04 0.08 -0.09 0.00 -0.03 -0.02 0.00 0.03 5 6 0.00 0.09 -0.04 0.01 -0.04 0.03 0.00 -0.03 0.01 6 6 0.06 0.00 -0.06 -0.01 0.00 0.02 0.04 0.00 -0.04 7 6 -0.05 -0.04 0.03 0.01 0.05 -0.04 -0.01 0.02 0.00 8 6 0.02 0.01 -0.01 0.00 -0.03 -0.03 0.00 0.00 -0.02 9 6 0.00 -0.02 -0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 10 1 -0.20 0.34 0.24 0.24 -0.10 0.03 0.07 -0.20 -0.07 11 1 0.07 -0.23 -0.05 0.02 0.24 0.15 0.09 -0.17 -0.09 12 1 0.14 0.44 -0.20 0.02 -0.03 0.00 0.21 0.62 -0.26 13 1 0.28 0.01 -0.47 -0.31 -0.05 0.52 -0.28 -0.05 0.56 14 6 -0.02 -0.04 0.04 0.01 0.01 -0.02 0.00 0.01 0.00 15 6 -0.03 -0.03 0.04 0.00 0.01 -0.03 -0.01 0.00 0.01 16 1 0.07 0.02 -0.07 -0.01 -0.01 0.00 -0.03 0.00 0.03 17 1 -0.15 0.16 0.08 0.09 -0.07 -0.02 0.00 -0.01 0.00 18 1 0.01 0.08 -0.05 0.03 0.00 0.03 0.01 0.04 -0.03 19 1 0.11 -0.18 -0.02 0.00 0.10 0.06 0.03 -0.05 -0.01 34 35 36 A A A Frequencies -- 1243.9652 1305.8709 1328.8589 Red. masses -- 1.3948 1.3362 1.2509 Frc consts -- 1.2717 1.3425 1.3015 IR Inten -- 0.6705 15.7636 19.1398 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.02 0.04 -0.02 0.09 0.00 -0.01 -0.01 0.04 5 6 -0.01 0.11 -0.06 -0.02 -0.04 0.04 -0.02 0.08 -0.02 6 6 0.08 0.00 -0.08 -0.03 -0.02 0.04 -0.06 0.03 0.05 7 6 -0.03 -0.01 0.02 0.05 -0.05 -0.05 0.02 0.03 -0.02 8 6 -0.01 -0.02 0.01 -0.02 -0.04 0.02 0.02 -0.01 -0.03 9 6 0.00 -0.02 0.01 -0.02 -0.01 0.05 -0.01 -0.04 0.01 10 1 0.25 -0.55 -0.21 0.07 -0.14 -0.10 0.06 -0.16 -0.04 11 1 -0.30 0.56 0.27 -0.05 0.17 0.06 0.09 -0.11 -0.08 12 1 -0.02 -0.04 0.02 0.13 0.39 -0.15 0.02 -0.01 -0.03 13 1 0.02 -0.02 -0.02 0.19 0.01 -0.40 0.02 -0.03 -0.02 14 6 -0.01 -0.03 0.03 0.00 0.01 0.00 -0.02 0.00 0.02 15 6 -0.02 -0.02 0.03 0.01 0.00 -0.01 0.00 0.03 -0.02 16 1 0.07 0.02 -0.08 0.19 0.07 -0.23 0.32 0.12 -0.40 17 1 -0.11 0.11 0.05 0.24 -0.30 -0.09 0.25 -0.34 -0.09 18 1 0.01 0.08 -0.06 0.06 0.26 -0.19 -0.10 -0.41 0.31 19 1 0.08 -0.13 -0.02 -0.24 0.31 0.09 0.25 -0.32 -0.11 37 38 39 A A A Frequencies -- 1344.5247 1371.1398 1433.9903 Red. masses -- 1.3760 2.4254 4.2651 Frc consts -- 1.4656 2.6866 5.1674 IR Inten -- 4.7656 26.3503 10.1617 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.08 -0.01 -0.01 -0.03 0.06 -0.12 0.23 0.12 5 6 0.03 -0.06 0.00 0.02 0.19 -0.12 0.00 -0.12 0.05 6 6 -0.05 0.03 0.04 -0.15 -0.03 0.17 0.09 0.00 -0.09 7 6 0.05 -0.03 -0.04 0.04 0.04 -0.04 -0.11 0.25 0.11 8 6 -0.01 -0.04 0.01 0.02 0.00 -0.04 0.11 -0.02 -0.19 9 6 -0.02 0.00 0.05 -0.01 -0.05 0.02 -0.04 -0.21 0.04 10 1 0.08 -0.13 -0.09 0.17 -0.35 -0.10 0.09 -0.31 -0.10 11 1 -0.05 0.13 0.04 0.22 -0.33 -0.18 0.17 -0.31 -0.20 12 1 0.09 0.26 -0.11 0.03 0.00 -0.04 -0.05 -0.47 0.03 13 1 0.13 0.02 -0.27 0.00 -0.04 0.03 0.19 -0.15 -0.34 14 6 0.04 -0.01 -0.04 0.05 -0.06 -0.02 0.02 0.00 -0.02 15 6 -0.01 0.05 -0.02 0.04 -0.07 -0.01 0.01 -0.03 0.01 16 1 -0.29 -0.12 0.36 -0.08 -0.07 0.12 -0.06 -0.04 0.10 17 1 -0.23 0.33 0.07 -0.26 0.36 0.07 0.00 0.01 0.00 18 1 -0.10 -0.34 0.27 0.07 0.15 -0.14 0.04 0.07 -0.08 19 1 0.23 -0.27 -0.11 -0.31 0.36 0.13 -0.01 0.01 0.01 40 41 42 A A A Frequencies -- 1491.2210 1600.3887 1761.1384 Red. masses -- 9.7049 8.6318 9.9169 Frc consts -- 12.7152 13.0258 18.1223 IR Inten -- 233.3659 50.8495 3.2628 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.09 -0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.21 -0.11 -0.22 0.16 -0.22 -0.26 -0.01 -0.01 0.01 5 6 -0.03 0.01 0.01 0.01 0.03 -0.02 -0.17 0.01 0.17 6 6 0.02 0.02 -0.07 0.02 0.01 -0.03 -0.15 0.63 -0.15 7 6 0.00 -0.22 0.10 -0.05 0.43 0.05 0.04 -0.05 -0.03 8 6 0.18 0.41 -0.25 -0.02 -0.46 -0.01 0.00 -0.02 0.01 9 6 -0.26 -0.06 0.51 -0.13 0.21 0.28 0.01 0.00 -0.02 10 1 0.09 -0.15 -0.24 -0.01 0.16 -0.07 -0.04 0.02 0.04 11 1 -0.07 -0.28 -0.12 0.13 0.02 -0.12 -0.06 0.12 0.03 12 1 -0.06 0.01 -0.09 0.18 0.20 -0.21 0.00 0.00 -0.03 13 1 -0.07 0.00 -0.07 0.13 0.15 -0.28 -0.01 -0.01 0.00 14 6 -0.02 0.02 0.02 -0.04 0.02 0.03 0.12 -0.05 -0.10 15 6 -0.01 -0.01 0.02 0.02 -0.06 0.01 0.13 -0.49 0.11 16 1 0.02 0.03 -0.03 -0.01 0.04 -0.03 0.03 -0.08 0.01 17 1 0.00 -0.02 -0.01 0.00 -0.02 0.02 0.06 0.02 -0.07 18 1 0.01 0.07 -0.01 0.05 0.00 -0.04 0.19 -0.14 -0.14 19 1 0.01 -0.05 -0.01 -0.03 0.00 0.03 -0.11 -0.15 0.19 43 44 45 A A A Frequencies -- 1767.6220 2723.0409 2728.1389 Red. masses -- 9.8021 1.0945 1.0950 Frc consts -- 18.0447 4.7818 4.8015 IR Inten -- 3.6613 37.0268 40.8699 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.06 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 5 6 0.48 -0.24 -0.38 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.10 0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 8 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.07 -0.09 -0.03 0.04 0.08 -0.13 0.00 0.00 0.00 11 1 -0.04 0.01 0.03 0.01 0.01 -0.02 0.06 0.07 -0.08 12 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 0.03 13 1 0.01 0.02 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 14 6 -0.39 0.18 0.31 0.00 0.08 -0.04 0.00 -0.01 0.00 15 6 0.05 -0.17 0.03 0.01 0.00 -0.01 0.06 0.00 -0.06 16 1 -0.09 0.27 -0.03 0.31 -0.65 0.02 -0.03 0.07 0.00 17 1 -0.11 -0.17 0.20 -0.30 -0.32 0.48 0.03 0.04 -0.05 18 1 0.07 -0.05 -0.05 -0.05 0.04 0.04 -0.50 0.40 0.33 19 1 -0.07 -0.02 0.08 -0.03 -0.04 0.05 -0.26 -0.40 0.47 46 47 48 A A A Frequencies -- 2736.1195 2743.3488 2753.0306 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.1877 23.7575 127.2244 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 -0.02 -0.03 0.02 0.03 0.03 -0.04 8 6 0.00 0.00 0.00 0.03 -0.03 -0.04 0.02 -0.01 -0.03 9 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 10 1 -0.26 -0.49 0.80 -0.03 -0.05 0.09 0.01 0.02 -0.03 11 1 -0.05 -0.06 0.07 0.28 0.30 -0.36 -0.41 -0.45 0.53 12 1 0.02 -0.02 -0.02 -0.39 0.37 0.61 -0.25 0.25 0.40 13 1 -0.01 0.14 0.00 0.01 -0.10 0.00 0.01 -0.23 -0.01 14 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 16 1 0.06 -0.12 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 17 1 -0.04 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 0.01 0.05 -0.04 -0.03 -0.07 0.06 0.05 19 1 -0.01 -0.01 0.02 0.02 0.04 -0.04 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0389 2779.5119 2788.2658 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3701 220.5688 122.7309 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 0.04 0.07 -0.11 -0.01 -0.02 0.04 0.01 0.02 -0.03 11 1 -0.05 -0.06 0.07 0.00 0.00 0.00 -0.03 -0.04 0.05 12 1 -0.10 0.10 0.16 0.01 -0.01 -0.01 -0.02 0.02 0.04 13 1 -0.05 0.94 0.03 0.01 -0.13 0.00 0.00 0.08 0.00 14 6 0.01 0.00 -0.01 0.04 -0.02 -0.04 -0.02 0.01 0.02 15 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.05 -0.01 16 1 -0.04 0.11 -0.01 -0.23 0.54 -0.04 0.12 -0.28 0.02 17 1 -0.05 -0.07 0.09 -0.28 -0.35 0.47 0.14 0.18 -0.24 18 1 -0.02 0.02 0.01 0.22 -0.16 -0.16 0.42 -0.30 -0.30 19 1 0.01 0.01 -0.01 -0.15 -0.18 0.24 -0.28 -0.35 0.47 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.071611638.202511927.22953 X 0.99027 -0.11574 -0.07725 Y 0.11422 0.99317 -0.02375 Z 0.07947 0.01469 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04494 Rotational constants (GHZ): 1.29551 1.10166 0.93644 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.3 (Joules/Mol) 82.37006 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.85 140.45 211.05 260.77 319.65 (Kelvin) 363.74 426.67 471.72 481.97 577.62 615.03 655.10 706.40 791.47 858.68 868.64 1037.30 1121.26 1184.99 1209.65 1231.77 1319.08 1362.74 1366.70 1410.76 1423.51 1479.87 1495.77 1638.23 1649.11 1680.59 1701.60 1789.79 1878.85 1911.93 1934.47 1972.76 2063.19 2145.53 2302.60 2533.88 2543.21 3917.84 3925.18 3936.66 3947.06 3960.99 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095520 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.801 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.671 Vibration 1 0.596 1.976 4.687 Vibration 2 0.603 1.951 3.501 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115896D-43 -43.935932 -101.166223 Total V=0 0.276485D+17 16.441672 37.858349 Vib (Bot) 0.180331D-57 -57.743930 -132.960312 Vib (Bot) 1 0.386877D+01 0.587573 1.352936 Vib (Bot) 2 0.210338D+01 0.322918 0.743545 Vib (Bot) 3 0.138363D+01 0.141020 0.324710 Vib (Bot) 4 0.110770D+01 0.044421 0.102283 Vib (Bot) 5 0.889516D+00 -0.050846 -0.117078 Vib (Bot) 6 0.770970D+00 -0.112963 -0.260106 Vib (Bot) 7 0.642532D+00 -0.192106 -0.442339 Vib (Bot) 8 0.570633D+00 -0.243643 -0.561009 Vib (Bot) 9 0.556058D+00 -0.254880 -0.586882 Vib (Bot) 10 0.443482D+00 -0.353124 -0.813098 Vib (Bot) 11 0.408411D+00 -0.388902 -0.895481 Vib (Bot) 12 0.375004D+00 -0.425964 -0.980818 Vib (Bot) 13 0.337423D+00 -0.471825 -1.086416 Vib (Bot) 14 0.285254D+00 -0.544769 -1.254376 Vib (Bot) 15 0.251013D+00 -0.600304 -1.382252 Vib (Bot) 16 0.246376D+00 -0.608402 -1.400897 Vib (V=0) 0.430204D+03 2.633674 6.064259 Vib (V=0) 1 0.440094D+01 0.643546 1.481819 Vib (V=0) 2 0.266199D+01 0.425207 0.979074 Vib (V=0) 3 0.197120D+01 0.294731 0.678643 Vib (V=0) 4 0.171532D+01 0.234344 0.539597 Vib (V=0) 5 0.152041D+01 0.181961 0.418981 Vib (V=0) 6 0.141891D+01 0.151955 0.349888 Vib (V=0) 7 0.131415D+01 0.118646 0.273193 Vib (V=0) 8 0.125870D+01 0.099921 0.230078 Vib (V=0) 9 0.124780D+01 0.096144 0.221380 Vib (V=0) 10 0.116834D+01 0.067569 0.155583 Vib (V=0) 11 0.114560D+01 0.059033 0.135929 Vib (V=0) 12 0.112500D+01 0.051154 0.117785 Vib (V=0) 13 0.110320D+01 0.042656 0.098218 Vib (V=0) 14 0.107565D+01 0.031670 0.072923 Vib (V=0) 15 0.105947D+01 0.025089 0.057769 Vib (V=0) 16 0.105741D+01 0.024242 0.055818 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750730D+06 5.875484 13.528801 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000778 -0.000001458 0.000002176 2 8 -0.000002751 0.000003430 -0.000000585 3 8 -0.000001303 -0.000000734 -0.000001012 4 6 0.000003266 0.000007097 -0.000005475 5 6 0.000004182 -0.000000806 -0.000000773 6 6 0.000005055 -0.000013859 -0.000001213 7 6 -0.000004746 0.000002595 0.000004761 8 6 0.000000051 0.000001798 -0.000000793 9 6 -0.000002292 -0.000000682 0.000001718 10 1 0.000000624 -0.000000500 -0.000000048 11 1 0.000000081 -0.000000565 -0.000000554 12 1 0.000000206 0.000000040 -0.000000636 13 1 -0.000000370 -0.000000714 -0.000000105 14 6 -0.000002948 -0.000004598 0.000005760 15 6 0.000004024 0.000006708 -0.000004137 16 1 -0.000001281 0.000000697 0.000000589 17 1 -0.000000129 0.000000364 0.000000254 18 1 -0.000000714 0.000001239 0.000000082 19 1 -0.000000178 -0.000000053 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013859 RMS 0.000003168 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010309 RMS 0.000002891 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07495 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05446 0.07219 0.07904 0.08495 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15125 0.16088 Eigenvalues --- 0.18491 0.22373 0.25907 0.26451 0.26828 Eigenvalues --- 0.26897 0.27044 0.27599 0.27924 0.28068 Eigenvalues --- 0.28527 0.36634 0.37092 0.39170 0.44803 Eigenvalues --- 0.50192 0.53860 0.62496 0.75608 0.76643 Eigenvalues --- 0.81664 Eigenvectors required to have negative eigenvalues: R3 R1 D25 D33 R13 1 -0.76462 0.23250 -0.18915 0.18349 -0.16937 D34 R5 R11 D13 D27 1 0.16461 0.16224 0.15557 -0.15019 -0.14114 Angle between quadratic step and forces= 76.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015276 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78078 0.00000 0.00000 0.00001 0.00001 2.78079 R2 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 R3 3.62421 0.00000 0.00000 0.00003 0.00003 3.62425 R4 2.81132 0.00001 0.00000 0.00001 0.00001 2.81132 R5 2.63214 0.00000 0.00000 0.00001 0.00001 2.63214 R6 2.06305 0.00000 0.00000 -0.00001 -0.00001 2.06304 R7 2.80997 0.00000 0.00000 0.00001 0.00001 2.80997 R8 2.53221 -0.00001 0.00000 -0.00001 -0.00001 2.53220 R9 2.79566 0.00001 0.00000 0.00002 0.00002 2.79568 R10 2.53485 -0.00001 0.00000 -0.00001 -0.00001 2.53484 R11 2.62152 0.00000 0.00000 0.00001 0.00001 2.62153 R12 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R13 2.66454 0.00000 0.00000 0.00000 0.00000 2.66454 R14 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R15 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R16 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R19 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 A1 2.28110 0.00000 0.00000 -0.00002 -0.00002 2.28108 A2 2.09584 0.00000 0.00000 -0.00001 -0.00001 2.09583 A3 1.63234 0.00001 0.00000 0.00001 0.00001 1.63235 A4 1.67346 -0.00001 0.00000 -0.00006 -0.00006 1.67340 A5 1.66838 0.00000 0.00000 0.00003 0.00003 1.66841 A6 2.08648 0.00000 0.00000 -0.00001 -0.00001 2.08647 A7 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A8 2.11133 0.00000 0.00000 0.00002 0.00002 2.11134 A9 2.01005 0.00000 0.00000 0.00003 0.00003 2.01007 A10 2.10672 0.00001 0.00000 0.00003 0.00003 2.10675 A11 2.16635 -0.00001 0.00000 -0.00005 -0.00005 2.16630 A12 2.01145 0.00000 0.00000 -0.00001 -0.00001 2.01144 A13 2.15280 -0.00001 0.00000 -0.00003 -0.00003 2.15277 A14 2.11883 0.00001 0.00000 0.00004 0.00004 2.11887 A15 2.08801 0.00000 0.00000 -0.00003 -0.00003 2.08798 A16 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A17 2.10211 0.00000 0.00000 0.00002 0.00002 2.10212 A18 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A19 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A20 2.08357 0.00000 0.00000 -0.00001 -0.00001 2.08356 A21 2.05871 0.00000 0.00000 0.00001 0.00001 2.05872 A22 2.11118 0.00000 0.00000 -0.00001 -0.00001 2.11117 A23 2.10176 0.00000 0.00000 -0.00001 -0.00001 2.10176 A24 2.15401 0.00000 0.00000 -0.00001 -0.00001 2.15400 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A27 2.15883 0.00000 0.00000 -0.00001 -0.00001 2.15883 A28 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A29 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 -1.84500 0.00000 0.00000 0.00005 0.00005 -1.84495 D2 0.97762 0.00000 0.00000 -0.00011 -0.00011 0.97750 D3 -1.12028 0.00000 0.00000 -0.00010 -0.00010 -1.12037 D4 3.03366 0.00000 0.00000 -0.00011 -0.00011 3.03355 D5 -1.21228 0.00000 0.00000 -0.00006 -0.00006 -1.21234 D6 1.94149 0.00000 0.00000 -0.00007 -0.00007 1.94142 D7 0.51207 0.00000 0.00000 -0.00012 -0.00012 0.51195 D8 -2.61734 0.00000 0.00000 -0.00014 -0.00014 -2.61748 D9 -2.92501 0.00000 0.00000 -0.00009 -0.00009 -2.92510 D10 0.22876 0.00000 0.00000 -0.00011 -0.00011 0.22865 D11 1.16880 0.00000 0.00000 0.00000 0.00000 1.16880 D12 -1.81081 0.00000 0.00000 0.00001 0.00001 -1.81080 D13 -0.53184 0.00000 0.00000 0.00002 0.00002 -0.53181 D14 2.77173 0.00000 0.00000 0.00004 0.00004 2.77177 D15 2.91658 0.00000 0.00000 0.00000 0.00000 2.91657 D16 -0.06304 0.00000 0.00000 0.00001 0.00001 -0.06303 D17 -0.01311 0.00000 0.00000 0.00017 0.00017 -0.01294 D18 -3.13873 0.00000 0.00000 0.00025 0.00025 -3.13848 D19 3.11583 0.00000 0.00000 0.00019 0.00019 3.11602 D20 -0.00979 0.00000 0.00000 0.00027 0.00027 -0.00952 D21 3.12214 0.00000 0.00000 0.00004 0.00004 3.12218 D22 -0.02156 0.00000 0.00000 0.00003 0.00003 -0.02153 D23 -0.00614 0.00000 0.00000 0.00002 0.00002 -0.00612 D24 3.13335 0.00000 0.00000 0.00001 0.00001 3.13336 D25 -0.47611 0.00000 0.00000 -0.00014 -0.00014 -0.47625 D26 3.04045 0.00000 0.00000 -0.00010 -0.00010 3.04035 D27 2.64985 0.00000 0.00000 -0.00022 -0.00022 2.64963 D28 -0.11678 0.00000 0.00000 -0.00017 -0.00017 -0.11695 D29 -0.00747 0.00000 0.00000 -0.00003 -0.00003 -0.00750 D30 -3.13872 0.00000 0.00000 -0.00003 -0.00003 -3.13875 D31 -3.13213 0.00000 0.00000 0.00005 0.00005 -3.13208 D32 0.01980 0.00000 0.00000 0.00005 0.00005 0.01985 D33 0.49151 0.00000 0.00000 0.00005 0.00005 0.49156 D34 -2.77948 0.00000 0.00000 0.00004 0.00004 -2.77944 D35 -3.04094 0.00000 0.00000 -0.00001 -0.00001 -3.04095 D36 -0.02875 0.00000 0.00000 -0.00002 -0.00002 -0.02877 D37 0.02231 0.00000 0.00000 0.00002 0.00002 0.02233 D38 3.00284 0.00000 0.00000 0.00000 0.00000 3.00284 D39 -2.99134 0.00000 0.00000 0.00003 0.00003 -2.99131 D40 -0.01081 0.00000 0.00000 0.00001 0.00001 -0.01080 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000482 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-2.053430D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4715 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4263 -DE/DX = 0.0 ! ! R3 R(2,4) 1.9179 -DE/DX = 0.0 ! ! R4 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R5 R(4,9) 1.3929 -DE/DX = 0.0 ! ! R6 R(4,10) 1.0917 -DE/DX = 0.0 ! ! R7 R(5,6) 1.487 -DE/DX = 0.0 ! ! R8 R(5,14) 1.34 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4794 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3414 -DE/DX = 0.0 ! ! R11 R(7,8) 1.3872 -DE/DX = 0.0 ! ! R12 R(7,11) 1.0904 -DE/DX = 0.0 ! ! R13 R(8,9) 1.41 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0844 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0816 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0806 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0796 -DE/DX = 0.0 ! ! R19 R(15,19) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,3) 130.6976 -DE/DX = 0.0 ! ! A2 A(1,2,4) 120.0826 -DE/DX = 0.0 ! ! A3 A(2,4,5) 93.5264 -DE/DX = 0.0 ! ! A4 A(2,4,9) 95.8821 -DE/DX = 0.0 ! ! A5 A(2,4,10) 95.5911 -DE/DX = 0.0 ! ! A6 A(5,4,9) 119.5464 -DE/DX = 0.0 ! ! A7 A(5,4,10) 117.2153 -DE/DX = 0.0 ! ! A8 A(9,4,10) 120.9702 -DE/DX = 0.0 ! ! A9 A(4,5,6) 115.1671 -DE/DX = 0.0 ! ! A10 A(4,5,14) 120.7062 -DE/DX = 0.0 ! ! A11 A(6,5,14) 124.1227 -DE/DX = 0.0 ! ! A12 A(5,6,7) 115.2475 -DE/DX = 0.0 ! ! A13 A(5,6,15) 123.3461 -DE/DX = 0.0 ! ! A14 A(7,6,15) 121.3999 -DE/DX = 0.0 ! ! A15 A(6,7,8) 119.6342 -DE/DX = 0.0 ! ! A16 A(6,7,11) 116.2528 -DE/DX = 0.0 ! ! A17 A(8,7,11) 120.4419 -DE/DX = 0.0 ! ! A18 A(7,8,9) 119.7075 -DE/DX = 0.0 ! ! A19 A(7,8,12) 120.5007 -DE/DX = 0.0 ! ! A20 A(9,8,12) 119.3796 -DE/DX = 0.0 ! ! A21 A(4,9,8) 117.9554 -DE/DX = 0.0 ! ! A22 A(4,9,13) 120.9615 -DE/DX = 0.0 ! ! A23 A(8,9,13) 120.422 -DE/DX = 0.0 ! ! A24 A(5,14,16) 123.4157 -DE/DX = 0.0 ! ! A25 A(5,14,17) 123.5075 -DE/DX = 0.0 ! ! A26 A(16,14,17) 113.0767 -DE/DX = 0.0 ! ! A27 A(6,15,18) 123.692 -DE/DX = 0.0 ! ! A28 A(6,15,19) 123.2967 -DE/DX = 0.0 ! ! A29 A(18,15,19) 113.0089 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -105.7106 -DE/DX = 0.0 ! ! D2 D(1,2,4,5) 56.0134 -DE/DX = 0.0 ! ! D3 D(1,2,4,9) -64.1871 -DE/DX = 0.0 ! ! D4 D(1,2,4,10) 173.816 -DE/DX = 0.0 ! ! D5 D(2,4,5,6) -69.4586 -DE/DX = 0.0 ! ! D6 D(2,4,5,14) 111.2392 -DE/DX = 0.0 ! ! D7 D(9,4,5,6) 29.3397 -DE/DX = 0.0 ! ! D8 D(9,4,5,14) -149.9625 -DE/DX = 0.0 ! ! D9 D(10,4,5,6) -167.5908 -DE/DX = 0.0 ! ! D10 D(10,4,5,14) 13.1071 -DE/DX = 0.0 ! ! D11 D(2,4,9,8) 66.9672 -DE/DX = 0.0 ! ! D12 D(2,4,9,13) -103.752 -DE/DX = 0.0 ! ! D13 D(5,4,9,8) -30.4721 -DE/DX = 0.0 ! ! D14 D(5,4,9,13) 158.8087 -DE/DX = 0.0 ! ! D15 D(10,4,9,8) 167.1075 -DE/DX = 0.0 ! ! D16 D(10,4,9,13) -3.6117 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) -0.7514 -DE/DX = 0.0 ! ! D18 D(4,5,6,15) -179.836 -DE/DX = 0.0 ! ! D19 D(14,5,6,7) 178.5239 -DE/DX = 0.0 ! ! D20 D(14,5,6,15) -0.5608 -DE/DX = 0.0 ! ! D21 D(4,5,14,16) 178.8855 -DE/DX = 0.0 ! ! D22 D(4,5,14,17) -1.2353 -DE/DX = 0.0 ! ! D23 D(6,5,14,16) -0.3516 -DE/DX = 0.0 ! ! D24 D(6,5,14,17) 179.5276 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) -27.2791 -DE/DX = 0.0 ! ! D26 D(5,6,7,11) 174.2049 -DE/DX = 0.0 ! ! D27 D(15,6,7,8) 151.8251 -DE/DX = 0.0 ! ! D28 D(15,6,7,11) -6.691 -DE/DX = 0.0 ! ! D29 D(5,6,15,18) -0.4277 -DE/DX = 0.0 ! ! D30 D(5,6,15,19) -179.8356 -DE/DX = 0.0 ! ! D31 D(7,6,15,18) -179.4578 -DE/DX = 0.0 ! ! D32 D(7,6,15,19) 1.1343 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 28.1616 -DE/DX = 0.0 ! ! D34 D(6,7,8,12) -159.2526 -DE/DX = 0.0 ! ! D35 D(11,7,8,9) -174.2331 -DE/DX = 0.0 ! ! D36 D(11,7,8,12) -1.6473 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 1.2784 -DE/DX = 0.0 ! ! D38 D(7,8,9,13) 172.0498 -DE/DX = 0.0 ! ! D39 D(12,8,9,4) -171.3909 -DE/DX = 0.0 ! ! D40 D(12,8,9,13) -0.6195 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C8H8O2S1|JA1915|02-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|S,-1.6077927507,-0.2860742105,-0.359641685|O,- 0.9147422855,0.7369061664,-1.1587504966|O,-1.7378100505,-1.6922593078, -0.5598868725|C,0.7437893931,1.4772319782,-0.5428399435|C,1.4028781891 ,0.1478912214,-0.4348422765|C,0.8890577665,-0.7261665096,0.6528581326| C,-0.189303536,-0.1388935186,1.4780095701|C,-0.2704983552,1.2385342137 ,1.6213708253|C,0.2171099601,2.077494857,0.5983741081|H,0.9411403139,2 .0605982929,-1.4442730078|H,-0.645651652,-0.7990569866,2.2162501696|H, -0.8140888126,1.6767043931,2.4589504102|H,0.0454274484,3.1475529953,0. 6372326267|C,2.3951373133,-0.1935922836,-1.2681335159|C,1.3668647839,- 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File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 17:22:59 2017.