Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5984. 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 14-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylyl ene - pm6 TS2.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.61538 0.82418 0. C -0.39914 1.26216 -0.45926 C -0.09841 2.68405 -0.59179 C -1.02671 3.63426 -0.25452 H 0.35328 -0.74584 -0.8695 C 0.58185 0.31332 -0.98097 C 1.1466 3.06601 -1.24897 C 2.02677 2.14026 -1.6985 C 1.73497 0.72907 -1.55671 H 1.34398 4.13352 -1.3536 H 2.96374 2.42167 -2.1738 H 2.47408 0.01974 -1.92956 S -2.96771 1.70002 -1.70938 O -2.44304 3.05509 -1.65957 O -4.23876 1.21739 -1.27311 H -1.87339 -0.22704 0.01981 H -2.23097 1.39969 0.68353 H -1.85107 3.46124 0.42766 H -0.91728 4.67375 -0.541 Add virtual bond connecting atoms O14 and C4 Dist= 3.93D+00. Add virtual bond connecting atoms O14 and H18 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3719 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0826 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0851 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4594 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4611 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3705 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.4587 calculate D2E/DX2 analytically ! ! R8 R(4,14) 2.0774 calculate D2E/DX2 analytically ! ! R9 R(4,18) 1.0839 calculate D2E/DX2 analytically ! ! R10 R(4,19) 1.0838 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.3543 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.3542 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.448 calculate D2E/DX2 analytically ! ! R16 R(8,11) 1.0877 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.4279 calculate D2E/DX2 analytically ! ! R20 R(14,18) 2.2073 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 121.8315 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 122.9921 calculate D2E/DX2 analytically ! ! A3 A(16,1,17) 111.61 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6114 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.4943 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 117.5123 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.9028 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 118.1584 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.4922 calculate D2E/DX2 analytically ! ! A10 A(3,4,14) 95.857 calculate D2E/DX2 analytically ! ! A11 A(3,4,18) 124.0098 calculate D2E/DX2 analytically ! ! A12 A(3,4,19) 122.1094 calculate D2E/DX2 analytically ! ! A13 A(14,4,19) 99.0597 calculate D2E/DX2 analytically ! ! A14 A(18,4,19) 113.3444 calculate D2E/DX2 analytically ! ! A15 A(2,6,5) 117.0024 calculate D2E/DX2 analytically ! ! A16 A(2,6,9) 121.6094 calculate D2E/DX2 analytically ! ! A17 A(5,6,9) 121.3785 calculate D2E/DX2 analytically ! ! A18 A(3,7,8) 121.6885 calculate D2E/DX2 analytically ! ! A19 A(3,7,10) 116.9992 calculate D2E/DX2 analytically ! ! A20 A(8,7,10) 121.3092 calculate D2E/DX2 analytically ! ! A21 A(7,8,9) 120.1829 calculate D2E/DX2 analytically ! ! A22 A(7,8,11) 121.8776 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 117.9394 calculate D2E/DX2 analytically ! ! A24 A(6,9,8) 120.8243 calculate D2E/DX2 analytically ! ! A25 A(6,9,12) 121.5296 calculate D2E/DX2 analytically ! ! A26 A(8,9,12) 117.6461 calculate D2E/DX2 analytically ! ! A27 A(14,13,15) 128.7392 calculate D2E/DX2 analytically ! ! A28 A(4,14,13) 121.9403 calculate D2E/DX2 analytically ! ! A29 A(13,14,18) 107.4981 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 174.6536 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,6) 1.9258 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -28.4432 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,6) 158.8291 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 0.2417 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,7) -172.1266 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,4) 173.1774 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,7) 0.8092 calculate D2E/DX2 analytically ! ! D9 D(1,2,6,5) -7.5265 calculate D2E/DX2 analytically ! ! D10 D(1,2,6,9) 173.5927 calculate D2E/DX2 analytically ! ! D11 D(3,2,6,5) 179.4549 calculate D2E/DX2 analytically ! ! D12 D(3,2,6,9) 0.5741 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,14) -61.8177 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,18) 22.596 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,19) -166.3691 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,14) 110.3727 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,18) -165.2135 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,19) 5.8214 calculate D2E/DX2 analytically ! ! D19 D(2,3,7,8) -1.6948 calculate D2E/DX2 analytically ! ! D20 D(2,3,7,10) 178.945 calculate D2E/DX2 analytically ! ! D21 D(4,3,7,8) -174.0956 calculate D2E/DX2 analytically ! ! D22 D(4,3,7,10) 6.5441 calculate D2E/DX2 analytically ! ! D23 D(3,4,14,13) 56.6438 calculate D2E/DX2 analytically ! ! D24 D(19,4,14,13) -179.4777 calculate D2E/DX2 analytically ! ! D25 D(2,6,9,8) -1.1537 calculate D2E/DX2 analytically ! ! D26 D(2,6,9,12) 178.8966 calculate D2E/DX2 analytically ! ! D27 D(5,6,9,8) -179.9857 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,12) 0.0646 calculate D2E/DX2 analytically ! ! D29 D(3,7,8,9) 1.1711 calculate D2E/DX2 analytically ! ! D30 D(3,7,8,11) -178.9448 calculate D2E/DX2 analytically ! ! D31 D(10,7,8,9) -179.496 calculate D2E/DX2 analytically ! ! D32 D(10,7,8,11) 0.388 calculate D2E/DX2 analytically ! ! D33 D(7,8,9,6) 0.2784 calculate D2E/DX2 analytically ! ! D34 D(7,8,9,12) -179.77 calculate D2E/DX2 analytically ! ! D35 D(11,8,9,6) -179.6101 calculate D2E/DX2 analytically ! ! D36 D(11,8,9,12) 0.3415 calculate D2E/DX2 analytically ! ! D37 D(15,13,14,4) 104.294 calculate D2E/DX2 analytically ! ! D38 D(15,13,14,18) 76.3033 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.615385 0.824176 0.000000 2 6 0 -0.399144 1.262158 -0.459263 3 6 0 -0.098415 2.684052 -0.591792 4 6 0 -1.026708 3.634265 -0.254518 5 1 0 0.353283 -0.745836 -0.869502 6 6 0 0.581851 0.313319 -0.980967 7 6 0 1.146599 3.066007 -1.248970 8 6 0 2.026769 2.140257 -1.698500 9 6 0 1.734973 0.729069 -1.556708 10 1 0 1.343982 4.133521 -1.353595 11 1 0 2.963744 2.421666 -2.173801 12 1 0 2.474082 0.019738 -1.929562 13 16 0 -2.967709 1.700025 -1.709383 14 8 0 -2.443041 3.055087 -1.659572 15 8 0 -4.238756 1.217394 -1.273111 16 1 0 -1.873395 -0.227038 0.019807 17 1 0 -2.230975 1.399694 0.683534 18 1 0 -1.851066 3.461245 0.427664 19 1 0 -0.917277 4.673752 -0.540997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371857 0.000000 3 C 2.471954 1.459378 0.000000 4 C 2.882346 2.462245 1.370542 0.000000 5 H 2.663949 2.183228 3.470632 4.633343 0.000000 6 C 2.459902 1.461103 2.496917 3.760834 1.089255 7 C 3.770184 2.503364 1.458709 2.456647 3.911968 8 C 4.228742 2.862136 2.457015 3.693354 3.437634 9 C 3.695576 2.458256 2.848567 4.214587 2.134634 10 H 4.641318 3.476067 2.182158 2.660338 5.002395 11 H 5.314678 3.948812 3.456648 4.591051 4.306828 12 H 4.592828 3.458441 3.937758 5.303405 2.491509 13 S 2.349017 2.889992 3.232672 3.102483 4.209112 14 O 2.901061 2.972011 2.602901 2.077408 4.784418 15 O 2.942364 3.925172 4.444964 4.146812 5.010389 16 H 1.082595 2.149565 3.463965 3.962549 2.453185 17 H 1.085076 2.163448 2.797114 2.706198 3.700488 18 H 2.681898 2.780414 2.171429 1.083916 4.923548 19 H 3.949591 3.451683 2.152213 1.083780 5.576215 6 7 8 9 10 6 C 0.000000 7 C 2.822775 0.000000 8 C 2.437282 1.354175 0.000000 9 C 1.354259 2.429437 1.447999 0.000000 10 H 3.913264 1.090639 2.135008 3.432845 0.000000 11 H 3.397263 2.138341 1.087669 2.180726 2.495359 12 H 2.136951 3.391927 2.179468 1.090162 4.304890 13 S 3.879809 4.359520 5.013854 4.804298 4.963786 14 O 4.138571 3.613064 4.562634 4.782964 3.949454 15 O 4.913344 5.693856 6.347396 6.000361 6.298987 16 H 2.705876 4.644815 4.875238 4.052143 5.590369 17 H 3.444236 4.233105 4.934663 4.604038 4.940043 18 H 4.220517 3.457356 4.615538 4.925667 3.719297 19 H 4.631882 2.710287 4.052878 4.860722 2.462815 11 12 13 14 15 11 H 0.000000 12 H 2.463469 0.000000 13 S 5.993212 5.699555 0.000000 14 O 5.467996 5.784837 1.453943 0.000000 15 O 7.357820 6.850365 1.427875 2.598280 0.000000 16 H 5.935104 4.770901 2.810906 3.730570 3.058260 17 H 6.016136 5.556088 2.521711 2.876707 2.809427 18 H 5.570524 6.008943 2.985927 2.207250 3.691689 19 H 4.774962 5.923620 3.796373 2.489828 4.849188 16 17 18 19 16 H 0.000000 17 H 1.792946 0.000000 18 H 3.710832 2.111822 0.000000 19 H 5.024580 3.734265 1.811198 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631611 -1.044424 1.105595 2 6 0 0.584630 -0.606442 0.646332 3 6 0 0.885359 0.815452 0.513803 4 6 0 -0.042934 1.765665 0.851077 5 1 0 1.337057 -2.614436 0.236093 6 6 0 1.565625 -1.555281 0.124628 7 6 0 2.130373 1.197407 -0.143375 8 6 0 3.010543 0.271657 -0.592905 9 6 0 2.718747 -1.139531 -0.451113 10 1 0 2.327756 2.264921 -0.248000 11 1 0 3.947518 0.553066 -1.068206 12 1 0 3.457856 -1.848862 -0.823967 13 16 0 -1.983935 -0.168575 -0.603788 14 8 0 -1.459267 1.186487 -0.553977 15 8 0 -3.254982 -0.651206 -0.167516 16 1 0 -0.889621 -2.095638 1.125402 17 1 0 -1.247201 -0.468906 1.789129 18 1 0 -0.867292 1.592645 1.533259 19 1 0 0.066497 2.805152 0.564598 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113739 0.6908591 0.5919455 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3166155786 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) = -0.372778324271E-02 A.U. after 21 cycles NFock= 20 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.54D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.543476 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.795477 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142571 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.089121 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839413 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.259803 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.069768 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.221148 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.055095 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856679 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.845513 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858728 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 S 4.801845 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.638809 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.633190 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823307 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.821415 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852408 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 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 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.852235 Mulliken charges: 1 1 C -0.543476 2 C 0.204523 3 C -0.142571 4 C -0.089121 5 H 0.160587 6 C -0.259803 7 C -0.069768 8 C -0.221148 9 C -0.055095 10 H 0.143321 11 H 0.154487 12 H 0.141272 13 S 1.198155 14 O -0.638809 15 O -0.633190 16 H 0.176693 17 H 0.178585 18 H 0.147592 19 H 0.147765 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.188198 2 C 0.204523 3 C -0.142571 4 C 0.206236 6 C -0.099215 7 C 0.073553 8 C -0.066661 9 C 0.086177 13 S 1.198155 14 O -0.638809 15 O -0.633190 APT charges: 1 1 C -0.543476 2 C 0.204523 3 C -0.142571 4 C -0.089121 5 H 0.160587 6 C -0.259803 7 C -0.069768 8 C -0.221148 9 C -0.055095 10 H 0.143321 11 H 0.154487 12 H 0.141272 13 S 1.198155 14 O -0.638809 15 O -0.633190 16 H 0.176693 17 H 0.178585 18 H 0.147592 19 H 0.147765 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.188198 2 C 0.204523 3 C -0.142571 4 C 0.206236 6 C -0.099215 7 C 0.073553 8 C -0.066661 9 C 0.086177 13 S 1.198155 14 O -0.638809 15 O -0.633190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373166155786D+02 E-N=-6.031500248783D+02 KE=-3.430472250438D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.269 14.941 106.598 -18.808 -1.834 37.928 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006540 0.000003153 -0.000001408 2 6 0.000003454 0.000002907 -0.000002985 3 6 0.000009663 -0.000009359 -0.000000175 4 6 -0.000018727 0.000000568 -0.000013923 5 1 -0.000000001 0.000000248 -0.000000122 6 6 -0.000001774 0.000000002 0.000001166 7 6 -0.000003317 0.000000710 0.000003039 8 6 0.000000576 -0.000003165 -0.000000457 9 6 0.000001452 0.000002265 -0.000000893 10 1 0.000000151 0.000000124 -0.000000031 11 1 0.000000111 0.000000013 -0.000000097 12 1 -0.000000021 0.000000016 0.000000041 13 16 0.000001831 -0.000012068 0.000004290 14 8 0.000008030 0.000012570 0.000006881 15 8 0.000000501 -0.000000194 0.000000690 16 1 -0.000000207 0.000001315 -0.000000851 17 1 0.000000461 -0.000000780 -0.000000953 18 1 0.000001762 -0.000000080 0.000003091 19 1 0.000002595 0.000001754 0.000002696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018727 RMS 0.000004823 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017299 RMS 0.000004724 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04664 0.00553 0.00702 0.00865 0.01086 Eigenvalues --- 0.01497 0.01725 0.01967 0.02277 0.02299 Eigenvalues --- 0.02521 0.02690 0.02820 0.03043 0.03253 Eigenvalues --- 0.03492 0.06192 0.07603 0.07985 0.08865 Eigenvalues --- 0.09863 0.10364 0.10810 0.10943 0.11154 Eigenvalues --- 0.11249 0.13814 0.14800 0.14982 0.16397 Eigenvalues --- 0.19372 0.22339 0.25542 0.26235 0.26445 Eigenvalues --- 0.26658 0.27210 0.27428 0.27738 0.28040 Eigenvalues --- 0.30876 0.40266 0.41083 0.43440 0.45177 Eigenvalues --- 0.49209 0.62198 0.64061 0.67294 0.70976 Eigenvalues --- 0.92290 Eigenvectors required to have negative eigenvalues: R8 D3 D14 D4 D17 1 0.69491 0.31195 -0.28432 0.25507 -0.24058 R20 R18 A27 R1 R6 1 0.16526 -0.16042 0.14724 -0.12469 -0.11194 RFO step: Lambda0=9.023564243D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008829 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 2.59243 0.00000 0.00000 -0.00003 -0.00003 2.59240 R2 2.04581 0.00000 0.00000 -0.00001 -0.00001 2.04580 R3 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R4 2.75782 -0.00001 0.00000 0.00002 0.00002 2.75785 R5 2.76108 0.00000 0.00000 0.00001 0.00001 2.76110 R6 2.58995 0.00001 0.00000 -0.00002 -0.00002 2.58993 R7 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R8 3.92573 -0.00001 0.00000 0.00029 0.00029 3.92602 R9 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R10 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R13 2.55902 0.00000 0.00000 -0.00001 -0.00001 2.55901 R14 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R15 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R16 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R17 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R18 2.74755 0.00001 0.00000 -0.00003 -0.00003 2.74753 R19 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 R20 4.17110 0.00000 0.00000 0.00002 0.00002 4.17112 A1 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A2 2.14662 0.00000 0.00000 0.00003 0.00003 2.14664 A3 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A4 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A5 2.10302 0.00001 0.00000 0.00000 0.00000 2.10303 A6 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A7 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A8 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A9 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A10 1.67302 -0.00002 0.00000 0.00003 0.00003 1.67305 A11 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A12 2.13121 0.00000 0.00000 0.00000 0.00000 2.13122 A13 1.72892 0.00001 0.00000 0.00011 0.00011 1.72903 A14 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97823 A15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A16 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A17 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A18 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A19 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A20 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A21 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A22 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A23 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05843 A24 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A25 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A26 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A27 2.24692 0.00000 0.00000 0.00005 0.00005 2.24697 A28 2.12826 -0.00001 0.00000 -0.00003 -0.00003 2.12823 A29 1.87620 -0.00001 0.00000 0.00005 0.00005 1.87624 D1 3.04828 0.00000 0.00000 0.00002 0.00002 3.04830 D2 0.03361 0.00000 0.00000 -0.00002 -0.00002 0.03359 D3 -0.49643 0.00000 0.00000 0.00020 0.00020 -0.49622 D4 2.77209 0.00000 0.00000 0.00016 0.00016 2.77225 D5 0.00422 0.00000 0.00000 -0.00007 -0.00007 0.00415 D6 -3.00418 0.00000 0.00000 -0.00009 -0.00009 -3.00427 D7 3.02252 0.00000 0.00000 -0.00003 -0.00003 3.02249 D8 0.01412 0.00000 0.00000 -0.00005 -0.00005 0.01407 D9 -0.13136 0.00000 0.00000 0.00007 0.00007 -0.13130 D10 3.02976 0.00000 0.00000 0.00006 0.00006 3.02983 D11 3.13208 0.00000 0.00000 0.00003 0.00003 3.13211 D12 0.01002 0.00000 0.00000 0.00002 0.00002 0.01004 D13 -1.07892 0.00001 0.00000 0.00004 0.00004 -1.07889 D14 0.39438 0.00001 0.00000 -0.00009 -0.00009 0.39428 D15 -2.90369 0.00000 0.00000 -0.00012 -0.00012 -2.90380 D16 1.92637 0.00001 0.00000 0.00006 0.00006 1.92643 D17 -2.88352 0.00000 0.00000 -0.00007 -0.00007 -2.88359 D18 0.10160 0.00000 0.00000 -0.00009 -0.00009 0.10151 D19 -0.02958 0.00000 0.00000 0.00005 0.00005 -0.02953 D20 3.12318 0.00000 0.00000 0.00004 0.00004 3.12322 D21 -3.03854 0.00000 0.00000 0.00002 0.00002 -3.03852 D22 0.11422 0.00000 0.00000 0.00001 0.00001 0.11423 D23 0.98862 -0.00001 0.00000 -0.00017 -0.00017 0.98845 D24 -3.13248 0.00000 0.00000 -0.00013 -0.00013 -3.13261 D25 -0.02014 0.00000 0.00000 0.00001 0.00001 -0.02013 D26 3.12233 0.00000 0.00000 0.00000 0.00000 3.12234 D27 -3.14134 0.00000 0.00000 0.00001 0.00001 -3.14134 D28 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D29 0.02044 0.00000 0.00000 -0.00001 -0.00001 0.02043 D30 -3.12318 0.00000 0.00000 -0.00001 -0.00001 -3.12319 D31 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D32 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D33 0.00486 0.00000 0.00000 -0.00002 -0.00002 0.00484 D34 -3.13758 0.00000 0.00000 -0.00001 -0.00001 -3.13759 D35 -3.13479 0.00000 0.00000 -0.00002 -0.00002 -3.13481 D36 0.00596 0.00000 0.00000 -0.00001 -0.00001 0.00595 D37 1.82027 0.00000 0.00000 0.00014 0.00014 1.82042 D38 1.33174 0.00000 0.00000 0.00011 0.00011 1.33185 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000441 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy= 1.943103D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3719 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0826 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0851 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4611 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3705 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4587 -DE/DX = 0.0 ! ! R8 R(4,14) 2.0774 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0839 -DE/DX = 0.0 ! ! R10 R(4,19) 1.0838 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,9) 1.3543 -DE/DX = 0.0 ! ! R13 R(7,8) 1.3542 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0906 -DE/DX = 0.0 ! ! R15 R(8,9) 1.448 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0877 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R18 R(13,14) 1.4539 -DE/DX = 0.0 ! ! R19 R(13,15) 1.4279 -DE/DX = 0.0 ! ! R20 R(14,18) 2.2073 -DE/DX = 0.0 ! ! A1 A(2,1,16) 121.8315 -DE/DX = 0.0 ! ! A2 A(2,1,17) 122.9921 -DE/DX = 0.0 ! ! A3 A(16,1,17) 111.61 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6114 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.4943 -DE/DX = 0.0 ! ! A6 A(3,2,6) 117.5123 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.9028 -DE/DX = 0.0 ! ! A8 A(2,3,7) 118.1584 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.4922 -DE/DX = 0.0 ! ! A10 A(3,4,14) 95.857 -DE/DX = 0.0 ! ! A11 A(3,4,18) 124.0098 -DE/DX = 0.0 ! ! A12 A(3,4,19) 122.1094 -DE/DX = 0.0 ! ! A13 A(14,4,19) 99.0597 -DE/DX = 0.0 ! ! A14 A(18,4,19) 113.3444 -DE/DX = 0.0 ! ! A15 A(2,6,5) 117.0024 -DE/DX = 0.0 ! ! A16 A(2,6,9) 121.6094 -DE/DX = 0.0 ! ! A17 A(5,6,9) 121.3785 -DE/DX = 0.0 ! ! A18 A(3,7,8) 121.6885 -DE/DX = 0.0 ! ! A19 A(3,7,10) 116.9992 -DE/DX = 0.0 ! ! A20 A(8,7,10) 121.3092 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.1829 -DE/DX = 0.0 ! ! A22 A(7,8,11) 121.8776 -DE/DX = 0.0 ! ! A23 A(9,8,11) 117.9394 -DE/DX = 0.0 ! ! A24 A(6,9,8) 120.8243 -DE/DX = 0.0 ! ! A25 A(6,9,12) 121.5296 -DE/DX = 0.0 ! ! A26 A(8,9,12) 117.6461 -DE/DX = 0.0 ! ! A27 A(14,13,15) 128.7392 -DE/DX = 0.0 ! ! A28 A(4,14,13) 121.9403 -DE/DX = 0.0 ! ! A29 A(13,14,18) 107.4981 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 174.6536 -DE/DX = 0.0 ! ! D2 D(16,1,2,6) 1.9258 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -28.4432 -DE/DX = 0.0 ! ! D4 D(17,1,2,6) 158.8291 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 0.2417 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) -172.1266 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 173.1774 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) 0.8092 -DE/DX = 0.0 ! ! D9 D(1,2,6,5) -7.5265 -DE/DX = 0.0 ! ! D10 D(1,2,6,9) 173.5927 -DE/DX = 0.0 ! ! D11 D(3,2,6,5) 179.4549 -DE/DX = 0.0 ! ! D12 D(3,2,6,9) 0.5741 -DE/DX = 0.0 ! ! D13 D(2,3,4,14) -61.8177 -DE/DX = 0.0 ! ! D14 D(2,3,4,18) 22.596 -DE/DX = 0.0 ! ! D15 D(2,3,4,19) -166.3691 -DE/DX = 0.0 ! ! D16 D(7,3,4,14) 110.3727 -DE/DX = 0.0 ! ! D17 D(7,3,4,18) -165.2135 -DE/DX = 0.0 ! ! D18 D(7,3,4,19) 5.8214 -DE/DX = 0.0 ! ! D19 D(2,3,7,8) -1.6948 -DE/DX = 0.0 ! ! D20 D(2,3,7,10) 178.945 -DE/DX = 0.0 ! ! D21 D(4,3,7,8) -174.0956 -DE/DX = 0.0 ! ! D22 D(4,3,7,10) 6.5441 -DE/DX = 0.0 ! ! D23 D(3,4,14,13) 56.6438 -DE/DX = 0.0 ! ! D24 D(19,4,14,13) -179.4777 -DE/DX = 0.0 ! ! D25 D(2,6,9,8) -1.1537 -DE/DX = 0.0 ! ! D26 D(2,6,9,12) 178.8966 -DE/DX = 0.0 ! ! D27 D(5,6,9,8) -179.9857 -DE/DX = 0.0 ! ! D28 D(5,6,9,12) 0.0646 -DE/DX = 0.0 ! ! D29 D(3,7,8,9) 1.1711 -DE/DX = 0.0 ! ! D30 D(3,7,8,11) -178.9448 -DE/DX = 0.0 ! ! D31 D(10,7,8,9) -179.496 -DE/DX = 0.0 ! ! D32 D(10,7,8,11) 0.388 -DE/DX = 0.0 ! ! D33 D(7,8,9,6) 0.2784 -DE/DX = 0.0 ! ! D34 D(7,8,9,12) -179.77 -DE/DX = 0.0 ! ! D35 D(11,8,9,6) -179.6101 -DE/DX = 0.0 ! ! D36 D(11,8,9,12) 0.3415 -DE/DX = 0.0 ! ! D37 D(15,13,14,4) 104.294 -DE/DX = 0.0 ! ! D38 D(15,13,14,18) 76.3033 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.615385 0.824176 0.000000 2 6 0 -0.399144 1.262158 -0.459263 3 6 0 -0.098415 2.684052 -0.591792 4 6 0 -1.026708 3.634265 -0.254518 5 1 0 0.353283 -0.745836 -0.869502 6 6 0 0.581851 0.313319 -0.980967 7 6 0 1.146599 3.066007 -1.248970 8 6 0 2.026769 2.140257 -1.698500 9 6 0 1.734973 0.729069 -1.556708 10 1 0 1.343982 4.133521 -1.353595 11 1 0 2.963744 2.421666 -2.173801 12 1 0 2.474082 0.019738 -1.929562 13 16 0 -2.967709 1.700025 -1.709383 14 8 0 -2.443041 3.055087 -1.659572 15 8 0 -4.238756 1.217394 -1.273111 16 1 0 -1.873395 -0.227038 0.019807 17 1 0 -2.230975 1.399694 0.683534 18 1 0 -1.851066 3.461245 0.427664 19 1 0 -0.917277 4.673752 -0.540997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371857 0.000000 3 C 2.471954 1.459378 0.000000 4 C 2.882346 2.462245 1.370542 0.000000 5 H 2.663949 2.183228 3.470632 4.633343 0.000000 6 C 2.459902 1.461103 2.496917 3.760834 1.089255 7 C 3.770184 2.503364 1.458709 2.456647 3.911968 8 C 4.228742 2.862136 2.457015 3.693354 3.437634 9 C 3.695576 2.458256 2.848567 4.214587 2.134634 10 H 4.641318 3.476067 2.182158 2.660338 5.002395 11 H 5.314678 3.948812 3.456648 4.591051 4.306828 12 H 4.592828 3.458441 3.937758 5.303405 2.491509 13 S 2.349017 2.889992 3.232672 3.102483 4.209112 14 O 2.901061 2.972011 2.602901 2.077408 4.784418 15 O 2.942364 3.925172 4.444964 4.146812 5.010389 16 H 1.082595 2.149565 3.463965 3.962549 2.453185 17 H 1.085076 2.163448 2.797114 2.706198 3.700488 18 H 2.681898 2.780414 2.171429 1.083916 4.923548 19 H 3.949591 3.451683 2.152213 1.083780 5.576215 6 7 8 9 10 6 C 0.000000 7 C 2.822775 0.000000 8 C 2.437282 1.354175 0.000000 9 C 1.354259 2.429437 1.447999 0.000000 10 H 3.913264 1.090639 2.135008 3.432845 0.000000 11 H 3.397263 2.138341 1.087669 2.180726 2.495359 12 H 2.136951 3.391927 2.179468 1.090162 4.304890 13 S 3.879809 4.359520 5.013854 4.804298 4.963786 14 O 4.138571 3.613064 4.562634 4.782964 3.949454 15 O 4.913344 5.693856 6.347396 6.000361 6.298987 16 H 2.705876 4.644815 4.875238 4.052143 5.590369 17 H 3.444236 4.233105 4.934663 4.604038 4.940043 18 H 4.220517 3.457356 4.615538 4.925667 3.719297 19 H 4.631882 2.710287 4.052878 4.860722 2.462815 11 12 13 14 15 11 H 0.000000 12 H 2.463469 0.000000 13 S 5.993212 5.699555 0.000000 14 O 5.467996 5.784837 1.453943 0.000000 15 O 7.357820 6.850365 1.427875 2.598280 0.000000 16 H 5.935104 4.770901 2.810906 3.730570 3.058260 17 H 6.016136 5.556088 2.521711 2.876707 2.809427 18 H 5.570524 6.008943 2.985927 2.207250 3.691689 19 H 4.774962 5.923620 3.796373 2.489828 4.849188 16 17 18 19 16 H 0.000000 17 H 1.792946 0.000000 18 H 3.710832 2.111822 0.000000 19 H 5.024580 3.734265 1.811198 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631611 -1.044424 1.105595 2 6 0 0.584630 -0.606442 0.646332 3 6 0 0.885359 0.815452 0.513803 4 6 0 -0.042934 1.765665 0.851077 5 1 0 1.337057 -2.614436 0.236093 6 6 0 1.565625 -1.555281 0.124628 7 6 0 2.130373 1.197407 -0.143375 8 6 0 3.010543 0.271657 -0.592905 9 6 0 2.718747 -1.139531 -0.451113 10 1 0 2.327756 2.264921 -0.248000 11 1 0 3.947518 0.553066 -1.068206 12 1 0 3.457856 -1.848862 -0.823967 13 16 0 -1.983935 -0.168575 -0.603788 14 8 0 -1.459267 1.186487 -0.553977 15 8 0 -3.254982 -0.651206 -0.167516 16 1 0 -0.889621 -2.095638 1.125402 17 1 0 -1.247201 -0.468906 1.789129 18 1 0 -0.867292 1.592645 1.533259 19 1 0 0.066497 2.805152 0.564598 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113739 0.6908591 0.5919455 1|1| IMPERIAL COLLEGE-CHWS-136|FTS|RPM6|ZDO|C8H8O2S1|JED15|14-Dec-2017 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,-1.61538463,0.82417581,0.|C,-0.39914363 ,1.26215781,-0.459263|C,-0.09841463,2.68405181,-0.591792|C,-1.02670763 ,3.63426481,-0.254518|H,0.35328337,-0.74583619,-0.869502|C,0.58185137, 0.31331881,-0.980967|C,1.14659937,3.06600681,-1.24897|C,2.02676937,2.1 4025681,-1.6985|C,1.73497337,0.72906881,-1.556708|H,1.34398237,4.13352 081,-1.353595|H,2.96374437,2.42166581,-2.173801|H,2.47408237,0.0197378 1,-1.929562|S,-2.96770863,1.70002481,-1.709383|O,-2.44304063,3.0550868 1,-1.659572|O,-4.23875563,1.21739381,-1.273111|H,-1.87339463,-0.227038 19,0.019807|H,-2.23097463,1.39969381,0.683534|H,-1.85106563,3.46124481 ,0.427664|H,-0.91727663,4.67375181,-0.540997||Version=EM64W-G09RevD.01 |State=1-A|HF=-0.0037278|RMSD=6.632e-009|RMSF=4.823e-006|Dipole=1.1097 075,0.2197023,-0.1495877|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C8H8O2S1)]| |@ In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 13:49:56 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene - pm6 TS2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.61538463,0.82417581,0. C,0,-0.39914363,1.26215781,-0.459263 C,0,-0.09841463,2.68405181,-0.591792 C,0,-1.02670763,3.63426481,-0.254518 H,0,0.35328337,-0.74583619,-0.869502 C,0,0.58185137,0.31331881,-0.980967 C,0,1.14659937,3.06600681,-1.24897 C,0,2.02676937,2.14025681,-1.6985 C,0,1.73497337,0.72906881,-1.556708 H,0,1.34398237,4.13352081,-1.353595 H,0,2.96374437,2.42166581,-2.173801 H,0,2.47408237,0.01973781,-1.929562 S,0,-2.96770863,1.70002481,-1.709383 O,0,-2.44304063,3.05508681,-1.659572 O,0,-4.23875563,1.21739381,-1.273111 H,0,-1.87339463,-0.22703819,0.019807 H,0,-2.23097463,1.39969381,0.683534 H,0,-1.85106563,3.46124481,0.427664 H,0,-0.91727663,4.67375181,-0.540997 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3719 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0826 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0851 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4594 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4611 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3705 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.4587 calculate D2E/DX2 analytically ! ! R8 R(4,14) 2.0774 calculate D2E/DX2 analytically ! ! R9 R(4,18) 1.0839 calculate D2E/DX2 analytically ! ! R10 R(4,19) 1.0838 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.3543 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.3542 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.448 calculate D2E/DX2 analytically ! ! R16 R(8,11) 1.0877 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.4279 calculate D2E/DX2 analytically ! ! R20 R(14,18) 2.2073 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 121.8315 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 122.9921 calculate D2E/DX2 analytically ! ! A3 A(16,1,17) 111.61 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6114 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.4943 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 117.5123 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.9028 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 118.1584 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.4922 calculate D2E/DX2 analytically ! ! A10 A(3,4,14) 95.857 calculate D2E/DX2 analytically ! ! A11 A(3,4,18) 124.0098 calculate D2E/DX2 analytically ! ! A12 A(3,4,19) 122.1094 calculate D2E/DX2 analytically ! ! A13 A(14,4,19) 99.0597 calculate D2E/DX2 analytically ! ! A14 A(18,4,19) 113.3444 calculate D2E/DX2 analytically ! ! A15 A(2,6,5) 117.0024 calculate D2E/DX2 analytically ! ! A16 A(2,6,9) 121.6094 calculate D2E/DX2 analytically ! ! A17 A(5,6,9) 121.3785 calculate D2E/DX2 analytically ! ! A18 A(3,7,8) 121.6885 calculate D2E/DX2 analytically ! ! A19 A(3,7,10) 116.9992 calculate D2E/DX2 analytically ! ! A20 A(8,7,10) 121.3092 calculate D2E/DX2 analytically ! ! A21 A(7,8,9) 120.1829 calculate D2E/DX2 analytically ! ! A22 A(7,8,11) 121.8776 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 117.9394 calculate D2E/DX2 analytically ! ! A24 A(6,9,8) 120.8243 calculate D2E/DX2 analytically ! ! A25 A(6,9,12) 121.5296 calculate D2E/DX2 analytically ! ! A26 A(8,9,12) 117.6461 calculate D2E/DX2 analytically ! ! A27 A(14,13,15) 128.7392 calculate D2E/DX2 analytically ! ! A28 A(4,14,13) 121.9403 calculate D2E/DX2 analytically ! ! A29 A(13,14,18) 107.4981 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 174.6536 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,6) 1.9258 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -28.4432 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,6) 158.8291 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 0.2417 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,7) -172.1266 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,4) 173.1774 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,7) 0.8092 calculate D2E/DX2 analytically ! ! D9 D(1,2,6,5) -7.5265 calculate D2E/DX2 analytically ! ! D10 D(1,2,6,9) 173.5927 calculate D2E/DX2 analytically ! ! D11 D(3,2,6,5) 179.4549 calculate D2E/DX2 analytically ! ! D12 D(3,2,6,9) 0.5741 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,14) -61.8177 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,18) 22.596 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,19) -166.3691 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,14) 110.3727 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,18) -165.2135 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,19) 5.8214 calculate D2E/DX2 analytically ! ! D19 D(2,3,7,8) -1.6948 calculate D2E/DX2 analytically ! ! D20 D(2,3,7,10) 178.945 calculate D2E/DX2 analytically ! ! D21 D(4,3,7,8) -174.0956 calculate D2E/DX2 analytically ! ! D22 D(4,3,7,10) 6.5441 calculate D2E/DX2 analytically ! ! D23 D(3,4,14,13) 56.6438 calculate D2E/DX2 analytically ! ! D24 D(19,4,14,13) -179.4777 calculate D2E/DX2 analytically ! ! D25 D(2,6,9,8) -1.1537 calculate D2E/DX2 analytically ! ! D26 D(2,6,9,12) 178.8966 calculate D2E/DX2 analytically ! ! D27 D(5,6,9,8) -179.9857 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,12) 0.0646 calculate D2E/DX2 analytically ! ! D29 D(3,7,8,9) 1.1711 calculate D2E/DX2 analytically ! ! D30 D(3,7,8,11) -178.9448 calculate D2E/DX2 analytically ! ! D31 D(10,7,8,9) -179.496 calculate D2E/DX2 analytically ! ! D32 D(10,7,8,11) 0.388 calculate D2E/DX2 analytically ! ! D33 D(7,8,9,6) 0.2784 calculate D2E/DX2 analytically ! ! D34 D(7,8,9,12) -179.77 calculate D2E/DX2 analytically ! ! D35 D(11,8,9,6) -179.6101 calculate D2E/DX2 analytically ! ! D36 D(11,8,9,12) 0.3415 calculate D2E/DX2 analytically ! ! D37 D(15,13,14,4) 104.294 calculate D2E/DX2 analytically ! ! D38 D(15,13,14,18) 76.3033 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.615385 0.824176 0.000000 2 6 0 -0.399144 1.262158 -0.459263 3 6 0 -0.098415 2.684052 -0.591792 4 6 0 -1.026708 3.634265 -0.254518 5 1 0 0.353283 -0.745836 -0.869502 6 6 0 0.581851 0.313319 -0.980967 7 6 0 1.146599 3.066007 -1.248970 8 6 0 2.026769 2.140257 -1.698500 9 6 0 1.734973 0.729069 -1.556708 10 1 0 1.343982 4.133521 -1.353595 11 1 0 2.963744 2.421666 -2.173801 12 1 0 2.474082 0.019738 -1.929562 13 16 0 -2.967709 1.700025 -1.709383 14 8 0 -2.443041 3.055087 -1.659572 15 8 0 -4.238756 1.217394 -1.273111 16 1 0 -1.873395 -0.227038 0.019807 17 1 0 -2.230975 1.399694 0.683534 18 1 0 -1.851066 3.461245 0.427664 19 1 0 -0.917277 4.673752 -0.540997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371857 0.000000 3 C 2.471954 1.459378 0.000000 4 C 2.882346 2.462245 1.370542 0.000000 5 H 2.663949 2.183228 3.470632 4.633343 0.000000 6 C 2.459902 1.461103 2.496917 3.760834 1.089255 7 C 3.770184 2.503364 1.458709 2.456647 3.911968 8 C 4.228742 2.862136 2.457015 3.693354 3.437634 9 C 3.695576 2.458256 2.848567 4.214587 2.134634 10 H 4.641318 3.476067 2.182158 2.660338 5.002395 11 H 5.314678 3.948812 3.456648 4.591051 4.306828 12 H 4.592828 3.458441 3.937758 5.303405 2.491509 13 S 2.349017 2.889992 3.232672 3.102483 4.209112 14 O 2.901061 2.972011 2.602901 2.077408 4.784418 15 O 2.942364 3.925172 4.444964 4.146812 5.010389 16 H 1.082595 2.149565 3.463965 3.962549 2.453185 17 H 1.085076 2.163448 2.797114 2.706198 3.700488 18 H 2.681898 2.780414 2.171429 1.083916 4.923548 19 H 3.949591 3.451683 2.152213 1.083780 5.576215 6 7 8 9 10 6 C 0.000000 7 C 2.822775 0.000000 8 C 2.437282 1.354175 0.000000 9 C 1.354259 2.429437 1.447999 0.000000 10 H 3.913264 1.090639 2.135008 3.432845 0.000000 11 H 3.397263 2.138341 1.087669 2.180726 2.495359 12 H 2.136951 3.391927 2.179468 1.090162 4.304890 13 S 3.879809 4.359520 5.013854 4.804298 4.963786 14 O 4.138571 3.613064 4.562634 4.782964 3.949454 15 O 4.913344 5.693856 6.347396 6.000361 6.298987 16 H 2.705876 4.644815 4.875238 4.052143 5.590369 17 H 3.444236 4.233105 4.934663 4.604038 4.940043 18 H 4.220517 3.457356 4.615538 4.925667 3.719297 19 H 4.631882 2.710287 4.052878 4.860722 2.462815 11 12 13 14 15 11 H 0.000000 12 H 2.463469 0.000000 13 S 5.993212 5.699555 0.000000 14 O 5.467996 5.784837 1.453943 0.000000 15 O 7.357820 6.850365 1.427875 2.598280 0.000000 16 H 5.935104 4.770901 2.810906 3.730570 3.058260 17 H 6.016136 5.556088 2.521711 2.876707 2.809427 18 H 5.570524 6.008943 2.985927 2.207250 3.691689 19 H 4.774962 5.923620 3.796373 2.489828 4.849188 16 17 18 19 16 H 0.000000 17 H 1.792946 0.000000 18 H 3.710832 2.111822 0.000000 19 H 5.024580 3.734265 1.811198 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631611 -1.044424 1.105595 2 6 0 0.584630 -0.606442 0.646332 3 6 0 0.885359 0.815452 0.513803 4 6 0 -0.042934 1.765665 0.851077 5 1 0 1.337057 -2.614436 0.236093 6 6 0 1.565625 -1.555281 0.124628 7 6 0 2.130373 1.197407 -0.143375 8 6 0 3.010543 0.271657 -0.592905 9 6 0 2.718747 -1.139531 -0.451113 10 1 0 2.327756 2.264921 -0.248000 11 1 0 3.947518 0.553066 -1.068206 12 1 0 3.457856 -1.848862 -0.823967 13 16 0 -1.983935 -0.168575 -0.603788 14 8 0 -1.459267 1.186487 -0.553977 15 8 0 -3.254982 -0.651206 -0.167516 16 1 0 -0.889621 -2.095638 1.125402 17 1 0 -1.247201 -0.468906 1.789129 18 1 0 -0.867292 1.592645 1.533259 19 1 0 0.066497 2.805152 0.564598 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113739 0.6908591 0.5919455 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3166155786 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene - pm6 TS2.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) = -0.372778324322E-02 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.543476 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.795477 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142571 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.089121 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839413 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.259803 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.069768 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.221148 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.055095 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856679 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.845513 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858728 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 S 4.801845 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.638809 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.633190 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823307 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.821415 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852408 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 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 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.852235 Mulliken charges: 1 1 C -0.543476 2 C 0.204523 3 C -0.142571 4 C -0.089121 5 H 0.160587 6 C -0.259803 7 C -0.069768 8 C -0.221148 9 C -0.055095 10 H 0.143321 11 H 0.154487 12 H 0.141272 13 S 1.198155 14 O -0.638809 15 O -0.633190 16 H 0.176693 17 H 0.178585 18 H 0.147592 19 H 0.147765 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.188198 2 C 0.204523 3 C -0.142571 4 C 0.206236 6 C -0.099215 7 C 0.073553 8 C -0.066661 9 C 0.086177 13 S 1.198155 14 O -0.638809 15 O -0.633190 APT charges: 1 1 C -0.885609 2 C 0.488962 3 C -0.430178 4 C 0.039429 5 H 0.183926 6 C -0.407818 7 C 0.039201 8 C -0.439011 9 C 0.118611 10 H 0.161255 11 H 0.201006 12 H 0.172897 13 S 1.399860 14 O -0.536315 15 O -0.835924 16 H 0.227718 17 H 0.186822 18 H 0.129416 19 H 0.185734 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.471069 2 C 0.488962 3 C -0.430178 4 C 0.354579 6 C -0.223892 7 C 0.200456 8 C -0.238006 9 C 0.291509 13 S 1.399860 14 O -0.536315 15 O -0.835924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373166155786D+02 E-N=-6.031500249065D+02 KE=-3.430472250190D+01 Exact polarizability: 159.978 11.122 117.254 -17.450 0.062 47.191 Approx polarizability: 127.269 14.941 106.598 -18.808 -1.834 37.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.7788 -1.4244 -0.4251 -0.1212 0.3617 0.5437 Low frequencies --- 1.3360 66.1131 96.0155 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2712486 37.4150436 41.2727631 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.7788 66.1131 96.0155 Red. masses -- 7.2555 7.5121 5.8484 Frc consts -- 0.5290 0.0193 0.0318 IR Inten -- 33.3692 3.0373 0.9187 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.08 0.27 -0.02 0.07 0.13 0.04 -0.07 -0.15 2 6 0.00 -0.02 0.06 -0.01 0.03 0.12 0.06 -0.05 -0.09 3 6 0.02 0.06 0.06 -0.01 0.01 0.03 0.02 -0.04 -0.13 4 6 0.31 0.10 0.29 0.03 0.04 0.10 0.04 -0.05 -0.03 5 1 0.00 -0.02 -0.03 0.00 -0.01 0.29 0.24 -0.04 0.21 6 6 0.02 -0.02 -0.02 -0.04 -0.01 0.14 0.18 -0.04 0.12 7 6 0.05 0.01 -0.01 -0.10 -0.03 -0.16 -0.01 -0.03 -0.17 8 6 0.01 0.01 -0.02 -0.16 -0.06 -0.21 0.11 -0.02 0.03 9 6 -0.01 -0.02 -0.01 -0.11 -0.05 -0.03 0.22 -0.02 0.22 10 1 0.05 0.01 -0.02 -0.12 -0.04 -0.27 -0.11 -0.03 -0.33 11 1 0.00 -0.03 -0.05 -0.23 -0.09 -0.38 0.11 0.00 0.04 12 1 0.00 0.00 -0.03 -0.14 -0.08 -0.04 0.34 -0.01 0.43 13 16 -0.12 0.04 -0.11 0.13 0.06 0.00 -0.13 0.10 0.00 14 8 -0.23 -0.06 -0.24 -0.04 0.11 0.24 -0.18 0.11 0.17 15 8 -0.02 -0.05 -0.02 0.12 -0.22 -0.34 -0.09 -0.04 -0.03 16 1 0.14 -0.06 0.26 -0.04 0.07 0.18 0.06 -0.07 -0.18 17 1 -0.04 0.06 -0.07 -0.03 0.11 0.08 0.01 -0.09 -0.17 18 1 -0.02 0.04 -0.14 0.12 0.06 0.21 0.12 -0.07 0.06 19 1 0.39 0.14 0.47 0.01 0.03 0.07 0.01 -0.05 -0.02 4 5 6 A A A Frequencies -- 107.7862 158.3598 218.3084 Red. masses -- 4.9989 13.1319 5.5492 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9393 6.9542 38.8480 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.14 0.02 -0.11 -0.04 -0.13 0.18 -0.13 0.32 2 6 0.03 -0.08 0.08 -0.10 -0.04 -0.05 0.05 -0.10 0.06 3 6 -0.06 -0.06 0.06 -0.11 -0.03 -0.01 -0.09 -0.09 -0.07 4 6 -0.07 -0.10 0.12 -0.07 -0.03 0.05 -0.18 -0.11 -0.22 5 1 0.27 -0.04 0.32 -0.07 -0.05 0.05 0.03 -0.06 -0.21 6 6 0.13 -0.02 0.16 -0.07 -0.05 0.03 0.03 -0.05 -0.09 7 6 -0.17 0.01 -0.11 -0.11 -0.04 -0.02 -0.06 -0.03 0.03 8 6 -0.14 0.07 -0.16 -0.09 -0.05 0.04 0.03 0.02 0.10 9 6 0.04 0.05 0.04 -0.05 -0.05 0.08 0.02 0.01 -0.06 10 1 -0.29 0.02 -0.22 -0.12 -0.04 -0.06 -0.09 -0.02 0.07 11 1 -0.24 0.12 -0.33 -0.08 -0.04 0.04 0.08 0.08 0.25 12 1 0.11 0.09 0.08 0.00 -0.05 0.16 0.01 0.05 -0.16 13 16 0.03 0.01 -0.06 0.11 0.14 -0.18 0.01 0.13 0.06 14 8 0.16 -0.04 -0.10 -0.12 0.22 -0.12 -0.04 0.13 -0.09 15 8 -0.03 0.25 0.04 0.47 -0.23 0.49 0.04 0.00 -0.08 16 1 0.07 -0.15 -0.02 -0.16 -0.04 -0.20 0.17 -0.13 0.37 17 1 -0.06 -0.17 -0.05 -0.17 -0.08 -0.15 0.15 -0.08 0.22 18 1 -0.06 -0.16 0.12 -0.11 -0.06 0.00 -0.12 -0.06 -0.13 19 1 -0.11 -0.09 0.17 -0.04 -0.01 0.13 -0.22 -0.13 -0.33 7 8 9 A A A Frequencies -- 239.2875 291.8211 304.0116 Red. masses -- 3.7029 10.5491 10.8843 Frc consts -- 0.1249 0.5293 0.5927 IR Inten -- 8.2958 42.1475 109.5381 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 -0.09 -0.06 -0.19 -0.05 -0.12 -0.18 2 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 -0.01 -0.03 -0.03 3 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 -0.04 -0.01 0.02 4 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 0.05 0.07 -0.01 5 1 0.22 0.00 0.38 0.04 0.00 0.04 0.10 -0.03 0.16 6 6 0.12 0.00 0.18 0.00 0.00 0.01 0.04 -0.02 0.05 7 6 0.12 -0.01 0.19 -0.03 0.00 0.01 0.01 -0.03 0.07 8 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 -0.04 -0.02 -0.04 9 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 0.01 -0.02 -0.01 10 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 0.05 -0.03 0.16 11 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 -0.08 0.00 -0.11 12 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 0.02 -0.02 0.00 13 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 0.25 -0.13 0.20 14 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 -0.47 0.19 -0.20 15 8 -0.02 -0.06 0.03 0.00 -0.31 -0.11 -0.01 0.22 -0.09 16 1 0.00 0.00 -0.16 -0.11 -0.08 -0.43 0.03 -0.15 -0.34 17 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 -0.02 -0.30 0.02 18 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 -0.14 0.14 -0.24 19 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 0.19 0.07 0.04 10 11 12 A A A Frequencies -- 348.0506 419.6495 436.5633 Red. masses -- 2.7380 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6226 4.4568 8.3237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 -0.08 0.03 -0.02 2 6 0.05 -0.01 -0.04 0.06 0.15 0.03 -0.03 -0.07 0.01 3 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 -0.08 -0.07 -0.14 4 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 0.09 0.01 0.03 5 1 0.04 -0.03 0.03 -0.12 0.06 0.14 0.23 -0.04 0.29 6 6 0.03 -0.03 0.00 -0.03 0.04 0.07 0.08 -0.02 0.13 7 6 0.04 0.01 0.00 0.04 0.01 -0.08 -0.06 0.01 -0.05 8 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 0.07 0.05 0.13 9 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 -0.08 0.05 -0.15 10 1 0.05 0.01 0.03 0.13 -0.02 -0.16 -0.08 0.02 0.02 11 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 0.24 0.07 0.47 12 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 -0.21 0.07 -0.48 13 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 0.01 14 8 -0.05 0.04 -0.10 0.01 0.00 -0.03 0.02 -0.01 0.00 15 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 16 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 -0.13 0.04 0.13 17 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 -0.08 0.15 -0.11 18 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 0.11 0.07 0.06 19 1 -0.29 -0.14 0.30 -0.36 0.04 0.22 0.20 0.02 0.09 13 14 15 A A A Frequencies -- 448.2751 489.4007 558.2162 Red. masses -- 2.8239 4.8024 6.7800 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6055 0.5121 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 2 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 3 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 4 6 0.03 -0.03 -0.02 -0.07 0.20 0.04 -0.12 0.08 0.09 5 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 6 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 7 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 8 6 0.07 0.01 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 9 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 10 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 11 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 12 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 13 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 14 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 15 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 16 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 17 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 18 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 19 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 16 17 18 A A A Frequencies -- 707.5674 712.6979 747.5133 Red. masses -- 1.4232 1.7248 1.1258 Frc consts -- 0.4198 0.5162 0.3706 IR Inten -- 21.3507 0.7185 7.5477 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 -0.04 -0.04 2 6 -0.05 0.01 -0.10 0.07 -0.01 0.16 -0.03 0.00 -0.05 3 6 0.05 0.01 0.11 -0.07 0.00 -0.13 0.02 0.01 0.05 4 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 0.01 5 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 -0.04 0.01 -0.08 6 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.01 0.01 7 6 0.01 0.00 -0.02 0.02 0.00 0.03 0.01 0.00 0.01 8 6 0.03 0.00 0.04 -0.01 0.00 -0.03 0.01 0.00 0.01 9 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 0.01 10 1 -0.17 0.00 -0.37 0.04 0.00 0.09 -0.05 0.00 -0.10 11 1 -0.02 -0.01 -0.08 -0.10 0.00 -0.21 -0.05 -0.01 -0.10 12 1 -0.08 -0.01 -0.14 -0.06 0.01 -0.12 -0.05 0.00 -0.09 13 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 14 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 0.01 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.05 -0.02 0.14 0.10 -0.02 0.15 0.28 -0.09 0.62 17 1 0.02 0.03 -0.01 -0.23 0.07 -0.29 -0.29 0.19 -0.47 18 1 -0.40 -0.08 -0.52 -0.20 -0.09 -0.27 0.13 0.04 0.18 19 1 0.31 0.08 0.43 0.23 0.11 0.45 -0.15 -0.05 -0.24 19 20 21 A A A Frequencies -- 813.7908 822.3799 855.4529 Red. masses -- 1.2855 5.2306 2.8849 Frc consts -- 0.5016 2.0842 1.2439 IR Inten -- 51.6952 5.3848 28.6716 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 2 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 3 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 4 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 5 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 6 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 7 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 8 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 9 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 10 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 11 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 12 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 13 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 14 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 16 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 17 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 18 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 19 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 22 23 24 A A A Frequencies -- 893.3387 897.8425 945.4785 Red. masses -- 4.4577 1.6002 1.5382 Frc consts -- 2.0960 0.7600 0.8101 IR Inten -- 84.3393 16.2907 6.3010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.08 0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 2 6 -0.02 -0.05 0.00 0.04 -0.01 0.08 0.03 -0.02 0.02 3 6 0.04 0.06 0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 4 6 -0.06 0.11 0.02 0.00 0.03 0.00 0.06 0.04 -0.06 5 1 -0.03 -0.13 -0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 6 6 0.06 -0.12 0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 7 6 0.06 0.09 -0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 8 6 0.01 0.00 -0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 9 6 0.04 -0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 10 1 0.25 0.07 0.09 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 11 1 0.21 -0.10 0.26 -0.16 0.01 -0.32 -0.01 0.03 0.11 12 1 0.08 0.06 -0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 13 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 14 8 0.10 0.29 -0.03 0.02 0.05 -0.01 0.01 0.02 0.00 15 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 16 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 17 1 0.14 -0.12 0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 18 1 0.05 0.10 0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 19 1 0.05 0.17 0.30 -0.03 0.06 0.10 -0.23 0.12 0.20 25 26 27 A A A Frequencies -- 955.6370 962.5814 985.6936 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0117 1.4697 3.7767 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 -0.01 0.00 2 6 0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 0.02 3 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 -0.01 0.00 -0.02 4 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 -0.01 -0.01 0.01 5 1 0.04 0.08 0.23 0.20 -0.02 0.32 0.18 0.01 0.38 6 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 -0.05 0.01 -0.09 7 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 0.04 0.01 0.07 8 6 0.03 -0.02 0.05 0.02 0.00 0.07 -0.06 0.00 -0.12 9 6 0.00 -0.02 0.01 0.03 0.02 0.07 0.07 0.00 0.14 10 1 0.21 0.06 0.16 0.23 -0.03 0.55 -0.13 0.01 -0.27 11 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 0.23 -0.02 0.43 12 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 -0.30 -0.01 -0.57 13 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.01 0.00 15 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 16 1 -0.31 0.04 0.12 0.04 -0.01 0.00 -0.06 0.01 -0.02 17 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 -0.01 0.05 -0.07 18 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 -0.01 0.05 0.02 19 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 0.04 -0.01 -0.01 28 29 30 A A A Frequencies -- 1040.5414 1058.0282 1106.3708 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.4927 19.8795 4.0106 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 0.09 -0.02 0.01 -0.03 0.00 -0.02 -0.01 2 6 -0.02 0.00 -0.04 0.00 0.00 0.01 -0.01 0.04 0.01 3 6 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.02 -0.03 0.01 4 6 0.01 -0.02 0.01 0.08 0.01 0.09 0.01 0.01 -0.01 5 1 -0.07 0.02 -0.07 0.01 0.00 -0.01 -0.53 0.07 0.28 6 6 0.01 0.01 0.02 0.00 0.00 0.00 -0.03 -0.06 0.01 7 6 -0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.01 0.06 0.00 8 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.10 0.13 -0.05 9 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.04 -0.16 -0.02 10 1 -0.04 -0.01 -0.01 -0.03 -0.01 -0.02 -0.49 0.18 0.27 11 1 -0.01 0.02 0.00 -0.01 0.04 0.02 0.04 0.34 -0.02 12 1 -0.01 -0.02 0.03 0.00 0.01 0.00 -0.07 -0.29 0.03 13 16 0.03 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 14 8 0.03 0.05 0.01 0.02 0.03 0.02 0.00 0.00 0.00 15 8 -0.07 -0.03 0.02 -0.04 -0.02 0.01 -0.01 0.00 0.00 16 1 -0.31 0.08 -0.54 0.11 -0.02 0.13 -0.05 0.00 0.05 17 1 -0.43 0.20 -0.55 0.11 -0.06 0.15 0.06 0.02 0.02 18 1 -0.07 -0.02 -0.10 -0.43 -0.16 -0.56 0.02 -0.05 -0.01 19 1 -0.06 -0.04 -0.11 -0.38 -0.10 -0.47 -0.05 0.02 0.02 31 32 33 A A A Frequencies -- 1166.9200 1178.5219 1194.4451 Red. masses -- 1.3701 11.5427 1.0587 Frc consts -- 1.0992 9.4457 0.8900 IR Inten -- 11.9931 266.7692 1.8196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 2 6 -0.02 0.08 0.02 -0.01 0.02 0.01 0.01 -0.04 -0.01 3 6 0.05 0.06 -0.04 0.00 0.04 0.01 0.03 0.03 -0.01 4 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 -0.01 0.00 0.00 5 1 -0.29 0.02 0.15 -0.11 0.02 0.07 0.24 -0.08 -0.12 6 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 7 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 -0.01 0.01 0.01 8 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 10 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 0.27 -0.05 -0.14 11 1 -0.13 0.53 0.07 -0.05 0.21 0.02 -0.14 0.63 0.08 12 1 0.34 0.45 -0.17 0.13 0.19 -0.07 -0.36 -0.48 0.18 13 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 14 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 15 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 16 1 -0.18 0.01 0.07 -0.03 0.01 0.25 0.02 -0.01 0.00 17 1 0.04 0.05 -0.01 0.11 -0.12 0.20 -0.03 -0.03 0.01 18 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 0.04 0.01 19 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 0.03 0.00 -0.01 34 35 36 A A A Frequencies -- 1271.4444 1301.9199 1322.5804 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0049 27.1096 23.0342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.03 0.00 -0.01 0.02 0.02 0.00 2 6 -0.04 0.10 0.03 0.05 0.03 -0.02 0.03 -0.06 -0.02 3 6 0.06 0.07 -0.04 0.03 0.04 -0.02 0.04 -0.03 -0.02 4 6 -0.01 -0.03 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.01 5 1 0.60 -0.19 -0.30 -0.06 0.01 0.03 -0.07 0.05 0.04 6 6 -0.01 -0.03 0.01 0.03 -0.02 -0.01 -0.02 0.04 0.01 7 6 0.00 -0.03 0.00 -0.03 -0.03 0.02 0.04 0.00 -0.02 8 6 -0.01 -0.02 0.00 -0.01 0.00 0.01 -0.01 -0.06 0.01 9 6 -0.01 -0.03 0.00 0.00 0.04 0.00 -0.02 0.02 0.01 10 1 -0.57 0.11 0.29 -0.12 0.00 0.06 -0.21 0.05 0.11 11 1 -0.03 0.08 0.02 0.02 -0.16 -0.01 -0.08 0.23 0.04 12 1 0.05 0.05 -0.03 -0.13 -0.15 0.06 0.08 0.14 -0.04 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.05 -0.01 0.00 -0.57 0.16 0.36 -0.10 0.04 0.07 17 1 0.11 0.13 -0.01 -0.33 -0.51 0.10 -0.11 -0.16 0.02 18 1 -0.01 0.08 0.01 0.01 -0.09 -0.01 -0.12 0.61 -0.01 19 1 0.10 -0.04 -0.03 0.15 -0.04 -0.09 -0.52 0.14 0.33 37 38 39 A A A Frequencies -- 1359.6755 1382.1713 1448.0937 Red. masses -- 1.9050 1.9546 6.5206 Frc consts -- 2.0750 2.2001 8.0562 IR Inten -- 7.2000 14.5440 16.7482 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.02 0.08 0.02 -0.04 0.05 -0.02 -0.03 2 6 0.04 -0.09 -0.03 -0.04 0.09 0.02 -0.11 0.35 0.06 3 6 -0.08 -0.06 0.05 -0.07 -0.07 0.03 -0.25 -0.28 0.12 4 6 -0.04 0.07 0.01 0.06 -0.05 -0.03 0.05 0.01 -0.02 5 1 0.21 -0.01 -0.11 0.45 -0.13 -0.22 -0.07 -0.02 0.04 6 6 -0.08 0.09 0.04 -0.06 0.01 0.03 0.18 -0.15 -0.09 7 6 0.10 0.06 -0.05 -0.05 0.02 0.03 0.22 0.06 -0.12 8 6 0.03 -0.07 -0.01 0.04 0.14 -0.02 -0.07 -0.18 0.03 9 6 -0.04 -0.07 0.02 -0.01 -0.14 0.01 0.00 0.19 0.00 10 1 -0.13 0.09 0.06 0.48 -0.10 -0.25 -0.02 0.05 0.02 11 1 -0.08 0.42 0.04 0.09 -0.15 -0.05 -0.15 0.39 0.08 12 1 0.28 0.36 -0.14 0.14 0.09 -0.07 -0.29 -0.25 0.14 13 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.11 0.07 0.09 -0.24 0.10 0.15 -0.22 0.09 0.10 17 1 -0.13 -0.23 0.02 -0.04 -0.17 0.03 0.06 0.04 0.00 18 1 0.06 -0.45 0.02 0.01 0.20 -0.02 0.02 -0.12 -0.02 19 1 0.27 -0.03 -0.20 -0.29 0.03 0.17 -0.22 0.02 0.09 40 41 42 A A A Frequencies -- 1572.6709 1651.0552 1658.7778 Red. masses -- 8.3345 9.6258 9.8552 Frc consts -- 12.1452 15.4601 15.9770 IR Inten -- 140.3680 98.5141 18.0569 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 -0.18 -0.06 0.08 2 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 0.21 0.05 -0.09 3 6 -0.24 0.39 0.09 -0.37 0.26 0.15 0.06 -0.09 -0.02 4 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 -0.08 0.08 0.03 5 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 0.09 0.16 -0.03 6 6 0.17 0.03 -0.08 -0.03 0.02 0.01 0.32 0.13 -0.16 7 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 0.25 -0.26 -0.13 8 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 -0.20 0.37 0.10 9 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 -0.35 -0.24 0.17 10 1 -0.22 0.01 0.10 -0.07 0.08 0.02 0.01 -0.18 0.00 11 1 -0.07 0.08 0.03 0.06 0.09 -0.03 -0.17 0.10 0.09 12 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 -0.19 0.03 0.10 13 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 14 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 -0.09 -0.03 17 1 0.15 -0.18 0.13 -0.15 0.14 0.05 -0.10 0.07 0.04 18 1 0.22 0.06 0.05 0.19 0.07 -0.08 -0.06 -0.02 0.03 19 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 0.05 -0.02 43 44 45 A A A Frequencies -- 1734.2655 2707.7562 2709.9199 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0369 4.7355 4.7331 IR Inten -- 48.6938 34.7709 63.6584 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.00 0.01 0.01 0.03 -0.07 -0.04 2 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.02 0.01 0.05 0.05 -0.05 0.01 0.01 -0.01 5 1 -0.04 0.18 0.02 0.00 0.01 0.00 -0.01 -0.05 0.01 6 6 0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.11 0.14 -0.05 0.01 0.05 0.00 0.00 0.00 0.00 11 1 0.09 0.25 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 12 1 0.02 0.27 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.02 0.00 -0.02 -0.08 0.00 0.16 0.52 -0.03 17 1 0.02 0.01 0.01 0.07 -0.06 -0.07 -0.49 0.40 0.53 18 1 -0.01 0.01 -0.01 -0.59 -0.08 0.49 -0.08 -0.01 0.07 19 1 0.01 0.02 0.00 -0.03 -0.59 0.14 0.00 -0.09 0.02 46 47 48 A A A Frequencies -- 2743.8979 2746.8369 2756.4942 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5636 50.2046 71.8148 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 6 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 7 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 8 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 9 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 10 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 11 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 12 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 17 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 18 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 19 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.2217 2765.5649 2775.9993 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1237 209.5452 111.9280 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.05 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 5 1 -0.04 -0.19 0.02 -0.05 -0.25 0.03 0.04 0.17 -0.02 6 6 0.00 0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 8 6 -0.01 0.00 0.01 -0.05 -0.01 0.03 0.01 0.00 0.00 9 6 -0.01 0.01 0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 10 1 0.01 0.04 0.00 0.05 0.30 -0.03 -0.01 -0.08 0.01 11 1 0.18 0.05 -0.09 0.65 0.19 -0.33 -0.11 -0.03 0.05 12 1 0.13 -0.13 -0.07 0.22 -0.21 -0.11 -0.08 0.08 0.04 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 -0.11 0.00 0.06 0.23 0.00 0.19 0.76 -0.01 17 1 -0.03 0.03 0.04 0.09 -0.09 -0.10 0.29 -0.28 -0.33 18 1 0.44 0.10 -0.37 -0.13 -0.03 0.11 0.10 0.02 -0.09 19 1 -0.07 -0.70 0.19 0.02 0.21 -0.06 -0.02 -0.17 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 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 -- 897.267872612.314323048.82979 X 0.99981 -0.00227 -0.01922 Y 0.00237 0.99999 0.00493 Z 0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01137 0.69086 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.0 (Joules/Mol) 82.76792 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.14 155.08 227.84 314.10 (Kelvin) 344.28 419.86 437.40 500.77 603.78 628.12 644.97 704.14 803.15 1018.03 1025.41 1075.50 1170.86 1183.22 1230.80 1285.31 1291.79 1360.33 1374.95 1384.94 1418.19 1497.11 1522.26 1591.82 1678.94 1695.63 1718.54 1829.32 1873.17 1902.90 1956.27 1988.63 2083.48 2262.72 2375.50 2386.61 2495.22 3895.85 3898.97 3947.85 3952.08 3965.98 3972.78 3979.03 3994.04 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.477 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.261 27.865 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856333D-44 -44.067357 -101.468840 Total V=0 0.399834D+17 16.601880 38.227241 Vib (Bot) 0.104530D-57 -57.980758 -133.505629 Vib (Bot) 1 0.312115D+01 0.494314 1.138201 Vib (Bot) 2 0.213906D+01 0.330223 0.760366 Vib (Bot) 3 0.190105D+01 0.278994 0.642408 Vib (Bot) 4 0.127726D+01 0.106280 0.244719 Vib (Bot) 5 0.906715D+00 -0.042529 -0.097927 Vib (Bot) 6 0.819702D+00 -0.086344 -0.198814 Vib (Bot) 7 0.654658D+00 -0.183986 -0.423642 Vib (Bot) 8 0.624138D+00 -0.204719 -0.471383 Vib (Bot) 9 0.530763D+00 -0.275099 -0.633439 Vib (Bot) 10 0.418531D+00 -0.378272 -0.871004 Vib (Bot) 11 0.397063D+00 -0.401141 -0.923661 Vib (Bot) 12 0.383084D+00 -0.416706 -0.959500 Vib (Bot) 13 0.338971D+00 -0.469837 -1.081841 Vib (Bot) 14 0.278910D+00 -0.554535 -1.276865 Vib (V=0) 0.488066D+03 2.688479 6.190452 Vib (V=0) 1 0.366094D+01 0.563593 1.297721 Vib (V=0) 2 0.269672D+01 0.430836 0.992036 Vib (V=0) 3 0.246571D+01 0.391941 0.902478 Vib (V=0) 4 0.187164D+01 0.272223 0.626816 Vib (V=0) 5 0.153544D+01 0.186232 0.428816 Vib (V=0) 6 0.146016D+01 0.164401 0.378548 Vib (V=0) 7 0.132376D+01 0.121809 0.280475 Vib (V=0) 8 0.129972D+01 0.113849 0.262147 Vib (V=0) 9 0.122918D+01 0.089617 0.206351 Vib (V=0) 10 0.115205D+01 0.061471 0.141542 Vib (V=0) 11 0.113848D+01 0.056326 0.129696 Vib (V=0) 12 0.112988D+01 0.053034 0.122115 Vib (V=0) 13 0.110407D+01 0.042997 0.099004 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956945D+06 5.980887 13.771501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006540 0.000003154 -0.000001408 2 6 0.000003452 0.000002909 -0.000002982 3 6 0.000009664 -0.000009359 -0.000000176 4 6 -0.000018726 0.000000568 -0.000013921 5 1 -0.000000001 0.000000247 -0.000000121 6 6 -0.000001773 0.000000001 0.000001165 7 6 -0.000003317 0.000000710 0.000003040 8 6 0.000000576 -0.000003164 -0.000000458 9 6 0.000001452 0.000002265 -0.000000892 10 1 0.000000151 0.000000123 -0.000000031 11 1 0.000000111 0.000000013 -0.000000096 12 1 -0.000000021 0.000000016 0.000000041 13 16 0.000001830 -0.000012069 0.000004287 14 8 0.000008028 0.000012570 0.000006882 15 8 0.000000502 -0.000000192 0.000000690 16 1 -0.000000207 0.000001316 -0.000000851 17 1 0.000000461 -0.000000780 -0.000000954 18 1 0.000001762 -0.000000080 0.000003090 19 1 0.000002595 0.000001754 0.000002696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018726 RMS 0.000004823 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017296 RMS 0.000004723 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 --- -0.04664 0.00553 0.00702 0.00865 0.01086 Eigenvalues --- 0.01497 0.01725 0.01967 0.02277 0.02299 Eigenvalues --- 0.02521 0.02690 0.02820 0.03043 0.03253 Eigenvalues --- 0.03492 0.06192 0.07603 0.07985 0.08865 Eigenvalues --- 0.09863 0.10364 0.10810 0.10943 0.11154 Eigenvalues --- 0.11249 0.13814 0.14800 0.14982 0.16397 Eigenvalues --- 0.19372 0.22339 0.25542 0.26235 0.26445 Eigenvalues --- 0.26658 0.27210 0.27428 0.27738 0.28040 Eigenvalues --- 0.30876 0.40266 0.41083 0.43440 0.45177 Eigenvalues --- 0.49209 0.62198 0.64061 0.67294 0.70976 Eigenvalues --- 0.92290 Eigenvectors required to have negative eigenvalues: R8 D3 D14 D4 D17 1 0.69491 0.31195 -0.28432 0.25507 -0.24058 R20 R18 A27 R1 R6 1 0.16526 -0.16042 0.14724 -0.12469 -0.11194 Angle between quadratic step and forces= 98.92 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008828 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 2.59243 0.00000 0.00000 -0.00003 -0.00003 2.59240 R2 2.04581 0.00000 0.00000 -0.00001 -0.00001 2.04580 R3 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R4 2.75782 -0.00001 0.00000 0.00002 0.00002 2.75785 R5 2.76108 0.00000 0.00000 0.00001 0.00001 2.76110 R6 2.58995 0.00001 0.00000 -0.00002 -0.00002 2.58993 R7 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R8 3.92573 -0.00001 0.00000 0.00029 0.00029 3.92602 R9 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R10 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R13 2.55902 0.00000 0.00000 -0.00001 -0.00001 2.55901 R14 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R15 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R16 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R17 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R18 2.74755 0.00001 0.00000 -0.00003 -0.00003 2.74753 R19 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 R20 4.17110 0.00000 0.00000 0.00002 0.00002 4.17112 A1 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A2 2.14662 0.00000 0.00000 0.00003 0.00003 2.14664 A3 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A4 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A5 2.10302 0.00001 0.00000 0.00000 0.00000 2.10303 A6 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A7 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A8 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A9 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A10 1.67302 -0.00002 0.00000 0.00003 0.00003 1.67305 A11 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A12 2.13121 0.00000 0.00000 0.00000 0.00000 2.13122 A13 1.72892 0.00001 0.00000 0.00011 0.00011 1.72903 A14 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97823 A15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A16 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A17 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A18 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A19 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A20 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A21 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A22 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A23 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05843 A24 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A25 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A26 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A27 2.24692 0.00000 0.00000 0.00005 0.00005 2.24697 A28 2.12826 -0.00001 0.00000 -0.00003 -0.00003 2.12823 A29 1.87620 -0.00001 0.00000 0.00005 0.00005 1.87624 D1 3.04828 0.00000 0.00000 0.00002 0.00002 3.04830 D2 0.03361 0.00000 0.00000 -0.00002 -0.00002 0.03359 D3 -0.49643 0.00000 0.00000 0.00020 0.00020 -0.49622 D4 2.77209 0.00000 0.00000 0.00016 0.00016 2.77225 D5 0.00422 0.00000 0.00000 -0.00007 -0.00007 0.00415 D6 -3.00418 0.00000 0.00000 -0.00009 -0.00009 -3.00427 D7 3.02252 0.00000 0.00000 -0.00003 -0.00003 3.02249 D8 0.01412 0.00000 0.00000 -0.00005 -0.00005 0.01407 D9 -0.13136 0.00000 0.00000 0.00007 0.00007 -0.13130 D10 3.02976 0.00000 0.00000 0.00006 0.00006 3.02983 D11 3.13208 0.00000 0.00000 0.00003 0.00003 3.13211 D12 0.01002 0.00000 0.00000 0.00002 0.00002 0.01004 D13 -1.07892 0.00001 0.00000 0.00004 0.00004 -1.07889 D14 0.39438 0.00001 0.00000 -0.00009 -0.00009 0.39428 D15 -2.90369 0.00000 0.00000 -0.00012 -0.00012 -2.90380 D16 1.92637 0.00001 0.00000 0.00006 0.00006 1.92643 D17 -2.88352 0.00000 0.00000 -0.00007 -0.00007 -2.88359 D18 0.10160 0.00000 0.00000 -0.00009 -0.00009 0.10151 D19 -0.02958 0.00000 0.00000 0.00005 0.00005 -0.02953 D20 3.12318 0.00000 0.00000 0.00004 0.00004 3.12322 D21 -3.03854 0.00000 0.00000 0.00002 0.00002 -3.03852 D22 0.11422 0.00000 0.00000 0.00001 0.00001 0.11423 D23 0.98862 -0.00001 0.00000 -0.00017 -0.00017 0.98845 D24 -3.13248 0.00000 0.00000 -0.00013 -0.00013 -3.13261 D25 -0.02014 0.00000 0.00000 0.00001 0.00001 -0.02013 D26 3.12233 0.00000 0.00000 0.00000 0.00000 3.12234 D27 -3.14134 0.00000 0.00000 0.00001 0.00001 -3.14134 D28 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D29 0.02044 0.00000 0.00000 -0.00001 -0.00001 0.02043 D30 -3.12318 0.00000 0.00000 -0.00001 -0.00001 -3.12319 D31 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D32 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D33 0.00486 0.00000 0.00000 -0.00002 -0.00002 0.00484 D34 -3.13758 0.00000 0.00000 -0.00001 -0.00001 -3.13759 D35 -3.13479 0.00000 0.00000 -0.00002 -0.00002 -3.13481 D36 0.00596 0.00000 0.00000 -0.00001 -0.00001 0.00595 D37 1.82027 0.00000 0.00000 0.00014 0.00014 1.82042 D38 1.33174 0.00000 0.00000 0.00011 0.00011 1.33185 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000441 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy= 1.942807D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3719 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0826 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0851 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4611 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3705 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4587 -DE/DX = 0.0 ! ! R8 R(4,14) 2.0774 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0839 -DE/DX = 0.0 ! ! R10 R(4,19) 1.0838 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,9) 1.3543 -DE/DX = 0.0 ! ! R13 R(7,8) 1.3542 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0906 -DE/DX = 0.0 ! ! R15 R(8,9) 1.448 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0877 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R18 R(13,14) 1.4539 -DE/DX = 0.0 ! ! R19 R(13,15) 1.4279 -DE/DX = 0.0 ! ! R20 R(14,18) 2.2073 -DE/DX = 0.0 ! ! A1 A(2,1,16) 121.8315 -DE/DX = 0.0 ! ! A2 A(2,1,17) 122.9921 -DE/DX = 0.0 ! ! A3 A(16,1,17) 111.61 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6114 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.4943 -DE/DX = 0.0 ! ! A6 A(3,2,6) 117.5123 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.9028 -DE/DX = 0.0 ! ! A8 A(2,3,7) 118.1584 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.4922 -DE/DX = 0.0 ! ! A10 A(3,4,14) 95.857 -DE/DX = 0.0 ! ! A11 A(3,4,18) 124.0098 -DE/DX = 0.0 ! ! A12 A(3,4,19) 122.1094 -DE/DX = 0.0 ! ! A13 A(14,4,19) 99.0597 -DE/DX = 0.0 ! ! A14 A(18,4,19) 113.3444 -DE/DX = 0.0 ! ! A15 A(2,6,5) 117.0024 -DE/DX = 0.0 ! ! A16 A(2,6,9) 121.6094 -DE/DX = 0.0 ! ! A17 A(5,6,9) 121.3785 -DE/DX = 0.0 ! ! A18 A(3,7,8) 121.6885 -DE/DX = 0.0 ! ! A19 A(3,7,10) 116.9992 -DE/DX = 0.0 ! ! A20 A(8,7,10) 121.3092 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.1829 -DE/DX = 0.0 ! ! A22 A(7,8,11) 121.8776 -DE/DX = 0.0 ! ! A23 A(9,8,11) 117.9394 -DE/DX = 0.0 ! ! A24 A(6,9,8) 120.8243 -DE/DX = 0.0 ! ! A25 A(6,9,12) 121.5296 -DE/DX = 0.0 ! ! A26 A(8,9,12) 117.6461 -DE/DX = 0.0 ! ! A27 A(14,13,15) 128.7392 -DE/DX = 0.0 ! ! A28 A(4,14,13) 121.9403 -DE/DX = 0.0 ! ! A29 A(13,14,18) 107.4981 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 174.6536 -DE/DX = 0.0 ! ! D2 D(16,1,2,6) 1.9258 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -28.4432 -DE/DX = 0.0 ! ! D4 D(17,1,2,6) 158.8291 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 0.2417 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) -172.1266 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 173.1774 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) 0.8092 -DE/DX = 0.0 ! ! D9 D(1,2,6,5) -7.5265 -DE/DX = 0.0 ! ! D10 D(1,2,6,9) 173.5927 -DE/DX = 0.0 ! ! D11 D(3,2,6,5) 179.4549 -DE/DX = 0.0 ! ! D12 D(3,2,6,9) 0.5741 -DE/DX = 0.0 ! ! D13 D(2,3,4,14) -61.8177 -DE/DX = 0.0 ! ! D14 D(2,3,4,18) 22.596 -DE/DX = 0.0 ! ! D15 D(2,3,4,19) -166.3691 -DE/DX = 0.0 ! ! D16 D(7,3,4,14) 110.3727 -DE/DX = 0.0 ! ! D17 D(7,3,4,18) -165.2135 -DE/DX = 0.0 ! ! D18 D(7,3,4,19) 5.8214 -DE/DX = 0.0 ! ! D19 D(2,3,7,8) -1.6948 -DE/DX = 0.0 ! ! D20 D(2,3,7,10) 178.945 -DE/DX = 0.0 ! ! D21 D(4,3,7,8) -174.0956 -DE/DX = 0.0 ! ! D22 D(4,3,7,10) 6.5441 -DE/DX = 0.0 ! ! D23 D(3,4,14,13) 56.6438 -DE/DX = 0.0 ! ! D24 D(19,4,14,13) -179.4777 -DE/DX = 0.0 ! ! D25 D(2,6,9,8) -1.1537 -DE/DX = 0.0 ! ! D26 D(2,6,9,12) 178.8966 -DE/DX = 0.0 ! ! D27 D(5,6,9,8) -179.9857 -DE/DX = 0.0 ! ! D28 D(5,6,9,12) 0.0646 -DE/DX = 0.0 ! ! D29 D(3,7,8,9) 1.1711 -DE/DX = 0.0 ! ! D30 D(3,7,8,11) -178.9448 -DE/DX = 0.0 ! ! D31 D(10,7,8,9) -179.496 -DE/DX = 0.0 ! ! D32 D(10,7,8,11) 0.388 -DE/DX = 0.0 ! ! D33 D(7,8,9,6) 0.2784 -DE/DX = 0.0 ! ! D34 D(7,8,9,12) -179.77 -DE/DX = 0.0 ! ! D35 D(11,8,9,6) -179.6101 -DE/DX = 0.0 ! ! D36 D(11,8,9,12) 0.3415 -DE/DX = 0.0 ! ! D37 D(15,13,14,4) 104.294 -DE/DX = 0.0 ! ! 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