Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7528. 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 21-Nov-2017 ****************************************** %nprocshared=6 Will use up to 6 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Method3\lqe_ex3_bb_ts_pm6 _3.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 1.17702 0.0565 0. C 2.31811 -0.39205 0.57585 C 3.31834 0.52853 1.11156 C 3.04961 1.95603 0.99445 C 1.81945 2.37474 0.33602 C 0.91886 1.47475 -0.12758 H 4.76327 -0.99621 1.56715 H 0.4235 -0.63169 -0.3832 H 2.52162 -1.45714 0.6773 C 4.52149 0.05777 1.57136 C 4.00421 2.88186 1.34327 H 1.64731 3.44753 0.24188 H -0.00899 1.78379 -0.60312 H 4.80136 2.68653 2.05221 O 5.37009 2.3532 -0.04379 O 7.17117 0.50358 0.28088 S 5.90515 1.00264 -0.14699 H 5.15476 0.61155 2.25402 H 3.91614 3.92729 1.06935 Add virtual bond connecting atoms O15 and C11 Dist= 3.81D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3546 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4472 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4573 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3714 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4568 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3748 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.355 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0814 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0834 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0172 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0843 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4563 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4265 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8149 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5137 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6714 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5939 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3894 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0064 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4822 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4804 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6676 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2676 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.7463 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4946 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.668 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0676 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2606 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1457 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9862 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8681 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.9675 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 123.2739 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 111.7141 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.7053 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 96.8463 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 121.9243 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 84.5247 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.4836 calculate D2E/DX2 analytically ! ! A27 A(15,11,19) 97.6989 calculate D2E/DX2 analytically ! ! A28 A(11,15,17) 122.7205 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 128.994 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1608 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.958 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8898 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0925 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2862 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6174 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7625 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3339 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.4973 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.6318 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.345 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5206 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.9669 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -172.9639 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.0808 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.0839 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.8906 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -159.5084 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -173.7328 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 27.6494 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.8591 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.8433 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 173.8769 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.8254 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -24.9603 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 63.0091 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 166.5287 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 163.2211 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -108.8095 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -5.2899 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.2502 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.85 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4814 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.4184 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,17) -57.2549 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,17) 66.1094 calculate D2E/DX2 analytically ! ! D37 D(19,11,15,17) 179.1259 calculate D2E/DX2 analytically ! ! D38 D(11,15,17,16) -102.9251 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 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 1.177024 0.056497 0.000000 2 6 0 2.318109 -0.392055 0.575849 3 6 0 3.318340 0.528530 1.111556 4 6 0 3.049613 1.956028 0.994454 5 6 0 1.819446 2.374742 0.336021 6 6 0 0.918864 1.474754 -0.127584 7 1 0 4.763270 -0.996214 1.567149 8 1 0 0.423501 -0.631692 -0.383200 9 1 0 2.521620 -1.457139 0.677297 10 6 0 4.521493 0.057774 1.571364 11 6 0 4.004205 2.881861 1.343268 12 1 0 1.647312 3.447528 0.241877 13 1 0 -0.008986 1.783790 -0.603122 14 1 0 4.801360 2.686526 2.052213 15 8 0 5.370092 2.353197 -0.043787 16 8 0 7.171174 0.503581 0.280879 17 16 0 5.905147 1.002639 -0.146987 18 1 0 5.154764 0.611551 2.254019 19 1 0 3.916142 3.927293 1.069345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354576 0.000000 3 C 2.458375 1.461137 0.000000 4 C 2.846708 2.494759 1.457284 0.000000 5 C 2.428966 2.821586 2.501327 1.456766 0.000000 6 C 1.447196 2.436736 2.861519 2.455745 1.354975 7 H 4.052816 2.706750 2.149472 3.461262 4.641672 8 H 1.090066 2.136993 3.458396 3.935821 3.391841 9 H 2.134892 1.089088 2.183169 3.468296 3.910605 10 C 3.695221 2.459329 1.371354 2.470349 3.767688 11 C 4.216634 3.761699 2.462167 1.374803 2.458635 12 H 3.432021 3.912020 3.474079 2.181145 1.090579 13 H 2.180348 3.397005 3.948024 3.454988 2.138779 14 H 4.925895 4.221830 2.782289 2.172809 3.454611 15 O 4.781063 4.151501 2.978911 2.572996 3.570967 16 O 6.017359 4.943826 3.941443 4.427873 5.669680 17 S 4.824100 3.915930 2.915524 3.219614 4.336925 18 H 4.605551 3.445300 2.164386 2.797460 4.232246 19 H 4.861001 4.631848 3.451194 2.154615 2.710039 6 7 8 9 10 6 C 0.000000 7 H 4.874142 0.000000 8 H 2.178954 4.771827 0.000000 9 H 3.436955 2.455460 2.491610 0.000000 10 C 4.227670 1.081372 4.592300 2.663421 0.000000 11 C 3.696307 3.958001 5.305392 4.633411 2.880118 12 H 2.135176 5.586804 4.304471 5.000976 4.638845 13 H 1.087449 5.934048 2.463730 4.306630 5.313451 14 H 4.614508 3.714742 6.008948 4.925197 2.686983 15 O 4.537854 3.765887 5.787359 4.811696 2.932200 16 O 6.340457 3.114784 6.874659 5.061613 2.980756 17 S 5.008621 2.870115 5.724970 4.263591 2.400000 18 H 4.935585 1.791638 5.557466 3.701213 1.083383 19 H 4.053549 5.020593 5.923915 5.575886 3.948626 11 12 13 14 15 11 C 0.000000 12 H 2.662327 0.000000 13 H 4.593462 2.495069 0.000000 14 H 1.084534 3.715435 5.568228 0.000000 15 O 2.017190 3.890791 5.437974 2.197221 0.000000 16 O 4.100558 6.259504 7.346774 3.676805 2.601996 17 S 3.060378 4.925227 5.982911 2.981661 1.456345 18 H 2.703250 4.938998 6.016786 2.114507 2.891299 19 H 1.084305 2.462208 4.774765 1.813600 2.414707 16 17 18 19 16 O 0.000000 17 S 1.426518 0.000000 18 H 2.823269 2.545752 0.000000 19 H 4.789438 3.740215 3.732530 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741090 -1.101422 -0.468751 2 6 0 -1.600005 -1.549974 0.107098 3 6 0 -0.599774 -0.629389 0.642805 4 6 0 -0.868501 0.798109 0.525703 5 6 0 -2.098668 1.216823 -0.132730 6 6 0 -2.999250 0.316835 -0.596335 7 1 0 0.845156 -2.154133 1.098398 8 1 0 -3.494613 -1.789611 -0.851951 9 1 0 -1.396494 -2.615058 0.208546 10 6 0 0.603379 -1.100145 1.102613 11 6 0 0.086091 1.723942 0.874517 12 1 0 -2.270802 2.289609 -0.226874 13 1 0 -3.927100 0.625871 -1.071873 14 1 0 0.883246 1.528607 1.583462 15 8 0 1.451978 1.195278 -0.512538 16 8 0 3.253060 -0.654338 -0.187872 17 16 0 1.987033 -0.155280 -0.615738 18 1 0 1.236650 -0.546368 1.785268 19 1 0 -0.001972 2.769374 0.600594 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0096544 0.6905599 0.5925325 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 337.3839515466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.354906314533E-02 A.U. after 22 cycles NFock= 21 Conv=0.74D-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=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=7.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=5.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.86D-05 Max=2.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.70D-06 Max=9.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.43D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.89D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.59D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=3.34D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.74D-09 Max=4.95D-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 -- -1.17065 -1.10101 -1.08302 -1.01679 -0.99047 Alpha occ. eigenvalues -- -0.90409 -0.84747 -0.77467 -0.74990 -0.71698 Alpha occ. eigenvalues -- -0.63550 -0.61226 -0.59207 -0.56476 -0.54663 Alpha occ. eigenvalues -- -0.54127 -0.52961 -0.51849 -0.51235 -0.49640 Alpha occ. eigenvalues -- -0.48103 -0.45676 -0.44702 -0.43494 -0.42962 Alpha occ. eigenvalues -- -0.39957 -0.37815 -0.34493 -0.31092 Alpha virt. eigenvalues -- -0.03545 -0.01685 0.02080 0.03135 0.04142 Alpha virt. eigenvalues -- 0.08933 0.10024 0.14072 0.14211 0.15871 Alpha virt. eigenvalues -- 0.16762 0.18113 0.18682 0.19130 0.20470 Alpha virt. eigenvalues -- 0.20640 0.21014 0.21165 0.21417 0.22143 Alpha virt. eigenvalues -- 0.22312 0.22455 0.23678 0.27586 0.28542 Alpha virt. eigenvalues -- 0.29096 0.29691 0.32774 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.056039 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259621 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795025 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156683 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.066112 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.224547 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.824769 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859430 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840057 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.544831 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.074553 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858007 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846048 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854949 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.628851 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.624803 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808793 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823894 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.852989 Mulliken charges: 1 1 C -0.056039 2 C -0.259621 3 C 0.204975 4 C -0.156683 5 C -0.066112 6 C -0.224547 7 H 0.175231 8 H 0.140570 9 H 0.159943 10 C -0.544831 11 C -0.074553 12 H 0.141993 13 H 0.153952 14 H 0.145051 15 O -0.628851 16 O -0.624803 17 S 1.191207 18 H 0.176106 19 H 0.147011 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084531 2 C -0.099679 3 C 0.204975 4 C -0.156683 5 C 0.075881 6 C -0.070594 10 C -0.193494 11 C 0.217509 15 O -0.628851 16 O -0.624803 17 S 1.191207 APT charges: 1 1 C -0.056039 2 C -0.259621 3 C 0.204975 4 C -0.156683 5 C -0.066112 6 C -0.224547 7 H 0.175231 8 H 0.140570 9 H 0.159943 10 C -0.544831 11 C -0.074553 12 H 0.141993 13 H 0.153952 14 H 0.145051 15 O -0.628851 16 O -0.624803 17 S 1.191207 18 H 0.176106 19 H 0.147011 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084531 2 C -0.099679 3 C 0.204975 4 C -0.156683 5 C 0.075881 6 C -0.070594 10 C -0.193494 11 C 0.217509 15 O -0.628851 16 O -0.624803 17 S 1.191207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5033 Y= 0.6933 Z= -0.5181 Tot= 2.6487 N-N= 3.373839515466D+02 E-N=-6.032882581596D+02 KE=-3.431208361967D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 128.682 -15.527 106.826 17.949 -1.678 38.539 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 -0.000011003 0.000014341 -0.000001586 2 6 0.000000297 -0.000007870 0.000004574 3 6 -0.000045211 0.000029144 -0.000014291 4 6 0.000015817 0.000020167 0.000002546 5 6 -0.000002176 0.000016525 0.000011722 6 6 0.000006170 -0.000016446 -0.000002242 7 1 -0.000013661 -0.000009761 -0.000004849 8 1 0.000000678 -0.000002286 0.000001200 9 1 0.000001594 -0.000001920 -0.000011630 10 6 0.002087107 0.001351959 -0.002451810 11 6 -0.000076478 0.000006254 0.000042437 12 1 -0.000000886 -0.000003122 -0.000000801 13 1 -0.000001961 0.000003507 0.000001345 14 1 -0.000006675 -0.000004095 -0.000004867 15 8 0.000068890 -0.000035259 -0.000070835 16 8 -0.000000664 -0.000007388 -0.000005730 17 16 -0.001995350 -0.001360856 0.002505506 18 1 -0.000012011 0.000009466 -0.000009520 19 1 -0.000014478 -0.000002361 0.000008831 ------------------------------------------------------------------- Cartesian Forces: Max 0.002505506 RMS 0.000653345 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 0.009504615 RMS 0.001888532 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07280 0.00673 0.00812 0.00887 0.01111 Eigenvalues --- 0.01661 0.01982 0.02270 0.02289 0.02435 Eigenvalues --- 0.02533 0.02792 0.03046 0.03276 0.04224 Eigenvalues --- 0.04915 0.06398 0.07012 0.07908 0.08416 Eigenvalues --- 0.10274 0.10695 0.10880 0.10949 0.11173 Eigenvalues --- 0.11210 0.14157 0.14832 0.15011 0.16471 Eigenvalues --- 0.19832 0.23815 0.25864 0.26249 0.26379 Eigenvalues --- 0.26687 0.27396 0.27505 0.27926 0.28056 Eigenvalues --- 0.29454 0.40454 0.41522 0.42601 0.45447 Eigenvalues --- 0.49596 0.61998 0.63890 0.67182 0.70820 Eigenvalues --- 0.85964 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 D25 1 -0.71980 0.31375 0.26444 0.20198 -0.19387 A29 R7 D28 R9 R6 1 -0.16238 0.14818 -0.14763 0.13326 -0.13061 RFO step: Lambda0=5.020914931D-04 Lambda=-8.76391872D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02431989 RMS(Int)= 0.00027475 Iteration 2 RMS(Cart)= 0.00037834 RMS(Int)= 0.00011214 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00011214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55978 0.00026 0.00000 -0.00069 -0.00069 2.55909 R2 2.73480 0.00042 0.00000 0.00164 0.00164 2.73645 R3 2.05993 0.00000 0.00000 0.00019 0.00019 2.06011 R4 2.76115 -0.00014 0.00000 0.00005 0.00005 2.76120 R5 2.05808 0.00000 0.00000 0.00034 0.00034 2.05842 R6 2.75387 -0.00160 0.00000 0.00423 0.00423 2.75809 R7 2.59148 0.00052 0.00000 0.00088 0.00088 2.59237 R8 2.75289 -0.00025 0.00000 0.00403 0.00403 2.75692 R9 2.59800 -0.00172 0.00000 -0.00873 -0.00873 2.58927 R10 2.56053 0.00018 0.00000 -0.00166 -0.00166 2.55887 R11 2.06090 0.00000 0.00000 0.00012 0.00012 2.06102 R12 2.05498 0.00000 0.00000 0.00044 0.00044 2.05543 R13 2.04350 0.00001 0.00000 0.00224 0.00224 2.04574 R14 2.04730 -0.00001 0.00000 0.00326 0.00326 2.05055 R15 2.04947 -0.00001 0.00000 -0.00143 -0.00143 2.04805 R16 3.81194 -0.00261 0.00000 0.11613 0.11613 3.92807 R17 2.04904 0.00000 0.00000 -0.00126 -0.00126 2.04778 R18 2.75209 0.00036 0.00000 -0.00517 -0.00517 2.74692 R19 2.69573 0.00000 0.00000 0.00264 0.00264 2.69837 A1 2.10862 0.00007 0.00000 0.00015 0.00015 2.10876 A2 2.12081 -0.00004 0.00000 0.00033 0.00033 2.12115 A3 2.05375 -0.00004 0.00000 -0.00048 -0.00048 2.05327 A4 2.12221 -0.00048 0.00000 0.00036 0.00036 2.12257 A5 2.11864 0.00025 0.00000 -0.00018 -0.00018 2.11846 A6 2.04215 0.00024 0.00000 -0.00017 -0.00017 2.04198 A7 2.05045 0.00025 0.00000 0.00051 0.00051 2.05096 A8 2.10278 0.00174 0.00000 0.00007 0.00007 2.10285 A9 2.12350 -0.00211 0.00000 -0.00087 -0.00087 2.12263 A10 2.06416 0.00081 0.00000 -0.00208 -0.00208 2.06208 A11 2.10742 -0.00453 0.00000 0.00301 0.00301 2.11043 A12 2.10303 0.00360 0.00000 -0.00029 -0.00029 2.10273 A13 2.12351 -0.00068 0.00000 0.00043 0.00043 2.12394 A14 2.04321 0.00034 0.00000 -0.00134 -0.00134 2.04188 A15 2.11640 0.00034 0.00000 0.00091 0.00091 2.11731 A16 2.09694 0.00001 0.00000 0.00068 0.00068 2.09762 A17 2.05925 0.00000 0.00000 -0.00089 -0.00089 2.05836 A18 2.12700 -0.00001 0.00000 0.00021 0.00021 2.12720 A19 2.12874 -0.00001 0.00000 -0.00212 -0.00224 2.12650 A20 2.15154 -0.00001 0.00000 -0.00478 -0.00490 2.14664 A21 1.94978 0.00002 0.00000 -0.00163 -0.00176 1.94802 A22 2.15907 -0.00043 0.00000 0.00597 0.00531 2.16438 A23 1.69029 -0.00737 0.00000 -0.01927 -0.01916 1.67113 A24 2.12798 0.00098 0.00000 0.00361 0.00343 2.13141 A25 1.47523 0.00011 0.00000 -0.04174 -0.04165 1.43359 A26 1.98066 -0.00016 0.00000 -0.00201 -0.00211 1.97855 A27 1.70517 0.00578 0.00000 0.02157 0.02159 1.72676 A28 2.14188 -0.00950 0.00000 -0.01341 -0.01341 2.12846 A29 2.25137 0.00002 0.00000 -0.00430 -0.00430 2.24707 D1 0.02026 0.00038 0.00000 -0.00011 -0.00011 0.02015 D2 3.14086 0.00072 0.00000 0.00047 0.00047 3.14133 D3 -3.12222 -0.00007 0.00000 -0.00013 -0.00013 -3.12234 D4 -0.00161 0.00027 0.00000 0.00045 0.00045 -0.00117 D5 -0.00500 -0.00029 0.00000 -0.00010 -0.00010 -0.00509 D6 3.13492 -0.00036 0.00000 -0.00035 -0.00035 3.13457 D7 3.13745 0.00014 0.00000 -0.00008 -0.00008 3.13736 D8 -0.00583 0.00007 0.00000 -0.00033 -0.00033 -0.00616 D9 -0.00868 0.00021 0.00000 -0.00079 -0.00079 -0.00947 D10 -3.03045 0.00148 0.00000 0.00201 0.00201 -3.02844 D11 -3.13016 -0.00012 0.00000 -0.00134 -0.00134 -3.13150 D12 0.13126 0.00115 0.00000 0.00146 0.00146 0.13272 D13 -0.01688 -0.00087 0.00000 0.00188 0.00188 -0.01500 D14 -3.01879 -0.00023 0.00000 -0.00330 -0.00331 -3.02210 D15 3.00338 -0.00187 0.00000 -0.00088 -0.00088 3.00249 D16 0.00146 -0.00123 0.00000 -0.00607 -0.00607 -0.00460 D17 -0.01554 -0.00058 0.00000 -0.01726 -0.01724 -0.03278 D18 -2.78395 -0.00057 0.00000 0.01201 0.01199 -2.77195 D19 -3.03221 0.00057 0.00000 -0.01444 -0.01442 -3.04663 D20 0.48257 0.00057 0.00000 0.01483 0.01481 0.49738 D21 0.03245 0.00098 0.00000 -0.00218 -0.00217 0.03027 D22 -3.12140 0.00065 0.00000 -0.00127 -0.00126 -3.12267 D23 3.03473 -0.00034 0.00000 0.00327 0.00326 3.03799 D24 -0.11913 -0.00067 0.00000 0.00418 0.00417 -0.11495 D25 -0.43564 -0.00038 0.00000 0.04062 0.04068 -0.39496 D26 1.09972 -0.00518 0.00000 -0.02192 -0.02195 1.07777 D27 2.90647 -0.00285 0.00000 -0.00775 -0.00777 2.89870 D28 2.84875 0.00052 0.00000 0.03546 0.03551 2.88425 D29 -1.89908 -0.00428 0.00000 -0.02709 -0.02712 -1.92620 D30 -0.09233 -0.00196 0.00000 -0.01292 -0.01294 -0.10527 D31 -0.02182 -0.00039 0.00000 0.00124 0.00124 -0.02058 D32 3.12152 -0.00032 0.00000 0.00151 0.00151 3.12303 D33 3.13254 -0.00005 0.00000 0.00031 0.00031 3.13285 D34 -0.00730 0.00003 0.00000 0.00057 0.00057 -0.00673 D35 -0.99929 0.00042 0.00000 0.00903 0.00857 -0.99072 D36 1.15383 0.00026 0.00000 0.01237 0.01292 1.16675 D37 3.12634 -0.00016 0.00000 0.00490 0.00482 3.13115 D38 -1.79638 -0.00001 0.00000 -0.02236 -0.02236 -1.81875 Item Value Threshold Converged? Maximum Force 0.009505 0.000450 NO RMS Force 0.001889 0.000300 NO Maximum Displacement 0.101249 0.001800 NO RMS Displacement 0.024494 0.001200 NO Predicted change in Energy=-1.923353D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.184340 0.057197 -0.004991 2 6 0 2.329970 -0.385729 0.565301 3 6 0 3.323813 0.538991 1.105829 4 6 0 3.044023 1.967452 0.998966 5 6 0 1.806172 2.379351 0.345937 6 6 0 0.913627 1.474915 -0.121967 7 1 0 4.776163 -0.980055 1.557359 8 1 0 0.435645 -0.634327 -0.391911 9 1 0 2.542713 -1.449974 0.658182 10 6 0 4.532990 0.074838 1.557876 11 6 0 3.985145 2.897714 1.354365 12 1 0 1.624743 3.451374 0.260198 13 1 0 -0.018037 1.778521 -0.594071 14 1 0 4.805616 2.700690 2.034502 15 8 0 5.394252 2.319184 -0.060022 16 8 0 7.162546 0.450003 0.299788 17 16 0 5.899341 0.957976 -0.130581 18 1 0 5.155961 0.628276 2.252908 19 1 0 3.893478 3.942798 1.082944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354210 0.000000 3 C 2.458331 1.461165 0.000000 4 C 2.848758 2.497078 1.459521 0.000000 5 C 2.429450 2.822792 2.503516 1.458898 0.000000 6 C 1.448065 2.437286 2.862242 2.457167 1.354096 7 H 4.051915 2.705782 2.149581 3.464087 4.644781 8 H 1.090164 2.136943 3.458528 3.937948 3.391905 9 H 2.134605 1.089267 2.183228 3.470770 3.911997 10 C 3.695446 2.459802 1.371822 2.472122 3.770294 11 C 4.214367 3.760748 2.462255 1.370185 2.456329 12 H 3.432888 3.913285 3.476191 2.182238 1.090643 13 H 2.180753 3.397243 3.948931 3.456831 2.138306 14 H 4.925569 4.220588 2.780489 2.170987 3.457047 15 O 4.779432 4.134901 2.969009 2.601681 3.611474 16 O 5.998844 4.911490 3.923454 4.444517 5.693440 17 S 4.801917 3.876880 2.887491 3.232299 4.359061 18 H 4.604130 3.444190 2.163453 2.797506 4.233661 19 H 4.860137 4.631270 3.451223 2.151888 2.710054 6 7 8 9 10 6 C 0.000000 7 H 4.875058 0.000000 8 H 2.179504 4.770668 0.000000 9 H 3.437663 2.453087 2.491528 0.000000 10 C 4.228697 1.082558 4.592693 2.663776 0.000000 11 C 3.692985 3.962827 5.303183 4.633321 2.882738 12 H 2.134977 5.590316 4.304899 5.002427 4.641430 13 H 1.087684 5.934875 2.463439 4.306827 5.314627 14 H 4.615243 3.711659 6.008866 4.923718 2.682647 15 O 4.559893 3.725981 5.781104 4.780548 2.897664 16 O 6.346441 3.053092 6.848753 5.008114 2.939064 17 S 5.012449 2.804752 5.696990 4.205629 2.344725 18 H 4.935000 1.792976 5.556133 3.700181 1.085106 19 H 4.052379 5.023811 5.922997 5.575570 3.949133 11 12 13 14 15 11 C 0.000000 12 H 2.659932 0.000000 13 H 4.590693 2.495384 0.000000 14 H 1.083779 3.718822 5.570227 0.000000 15 O 2.078645 3.948872 5.465382 2.208861 0.000000 16 O 4.147203 6.298973 7.356951 3.691875 2.598108 17 S 3.103513 4.964064 5.991951 2.986783 1.453610 18 H 2.707127 4.940676 6.016528 2.113136 2.874995 19 H 1.083639 2.462838 4.774561 1.811157 2.488938 16 17 18 19 16 O 0.000000 17 S 1.427915 0.000000 18 H 2.805859 2.518400 0.000000 19 H 4.847655 3.795430 3.734800 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.717151 -1.141202 -0.449966 2 6 0 -1.563550 -1.555520 0.125735 3 6 0 -0.583237 -0.605518 0.646778 4 6 0 -0.885623 0.816168 0.514210 5 6 0 -2.131116 1.196494 -0.143425 6 6 0 -3.010313 0.269699 -0.592467 7 1 0 0.893687 -2.093036 1.122892 8 1 0 -3.455692 -1.851398 -0.822304 9 1 0 -1.333945 -2.614404 0.237754 10 6 0 0.633994 -1.042249 1.104498 11 6 0 0.041510 1.767459 0.850177 12 1 0 -2.329517 2.263777 -0.248521 13 1 0 -3.947588 0.549902 -1.067924 14 1 0 0.866359 1.595916 1.531921 15 8 0 1.456630 1.184988 -0.556568 16 8 0 3.254766 -0.649315 -0.166429 17 16 0 1.982870 -0.169221 -0.603159 18 1 0 1.249622 -0.466367 1.787739 19 1 0 -0.067097 2.805782 0.559720 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122324 0.6913123 0.5922733 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 337.3618210835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Method3\lqe_ex3_bb_ts_pm6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.011660 -0.000146 -0.004807 Ang= 1.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372529977801E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056016 0.000079617 -0.000026926 2 6 0.000088744 0.000026134 0.000069060 3 6 -0.000339982 0.000124817 -0.000039033 4 6 -0.000376786 -0.000358454 -0.000165761 5 6 0.000102442 0.000006246 0.000093779 6 6 -0.000037651 -0.000100991 -0.000019962 7 1 -0.000057170 -0.000084642 0.000099261 8 1 0.000001204 -0.000000763 -0.000000821 9 1 -0.000001540 0.000001142 -0.000002000 10 6 0.000203819 -0.000041988 -0.000005850 11 6 0.000432031 0.000082256 -0.000195904 12 1 -0.000000859 -0.000001494 -0.000001084 13 1 0.000003760 0.000000028 -0.000001192 14 1 0.000043256 0.000010745 0.000063674 15 8 -0.000093969 0.000395858 0.000082448 16 8 0.000074078 -0.000014354 0.000024463 17 16 0.000150105 -0.000236844 -0.000228504 18 1 -0.000047332 -0.000002834 0.000133230 19 1 -0.000088134 0.000115523 0.000121121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432031 RMS 0.000142178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000653537 RMS 0.000163822 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07451 0.00673 0.00809 0.00887 0.01111 Eigenvalues --- 0.01672 0.01960 0.02275 0.02282 0.02430 Eigenvalues --- 0.02606 0.02784 0.03048 0.03268 0.04226 Eigenvalues --- 0.04915 0.06397 0.07010 0.07912 0.08421 Eigenvalues --- 0.10277 0.10701 0.10921 0.10955 0.11178 Eigenvalues --- 0.11211 0.14157 0.14832 0.15011 0.16471 Eigenvalues --- 0.19842 0.23843 0.25871 0.26249 0.26380 Eigenvalues --- 0.26688 0.27399 0.27504 0.27927 0.28056 Eigenvalues --- 0.29457 0.40454 0.41524 0.42615 0.45447 Eigenvalues --- 0.49620 0.62048 0.63890 0.67192 0.70827 Eigenvalues --- 0.86268 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 D25 1 -0.72393 0.30816 0.25815 0.20012 -0.19733 A29 D28 R7 R9 D26 1 -0.16013 -0.14880 0.14717 0.13139 -0.13133 RFO step: Lambda0=1.928124616D-07 Lambda=-5.81861898D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00187431 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55909 0.00003 0.00000 0.00011 0.00011 2.55919 R2 2.73645 -0.00010 0.00000 -0.00014 -0.00014 2.73630 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76120 -0.00006 0.00000 -0.00014 -0.00014 2.76106 R5 2.05842 0.00000 0.00000 -0.00003 -0.00003 2.05839 R6 2.75809 -0.00002 0.00000 -0.00033 -0.00033 2.75777 R7 2.59237 0.00021 0.00000 0.00008 0.00008 2.59245 R8 2.75692 -0.00007 0.00000 -0.00041 -0.00041 2.75650 R9 2.58927 0.00056 0.00000 0.00077 0.00077 2.59004 R10 2.55887 0.00005 0.00000 0.00017 0.00017 2.55904 R11 2.06102 0.00000 0.00000 -0.00001 -0.00001 2.06101 R12 2.05543 0.00000 0.00000 -0.00003 -0.00003 2.05539 R13 2.04574 0.00007 0.00000 0.00007 0.00007 2.04581 R14 2.05055 0.00006 0.00000 -0.00007 -0.00007 2.05049 R15 2.04805 0.00007 0.00000 0.00030 0.00030 2.04835 R16 3.92807 0.00013 0.00000 -0.00340 -0.00340 3.92467 R17 2.04778 0.00009 0.00000 0.00027 0.00027 2.04805 R18 2.74692 0.00032 0.00000 0.00074 0.00074 2.74766 R19 2.69837 0.00008 0.00000 -0.00009 -0.00009 2.69828 A1 2.10876 -0.00002 0.00000 0.00003 0.00003 2.10879 A2 2.12115 0.00001 0.00000 -0.00007 -0.00007 2.12108 A3 2.05327 0.00001 0.00000 0.00004 0.00004 2.05331 A4 2.12257 0.00003 0.00000 -0.00011 -0.00011 2.12247 A5 2.11846 -0.00002 0.00000 -0.00001 -0.00001 2.11846 A6 2.04198 -0.00001 0.00000 0.00011 0.00011 2.04209 A7 2.05096 0.00001 0.00000 0.00001 0.00001 2.05097 A8 2.10285 -0.00010 0.00000 0.00023 0.00023 2.10308 A9 2.12263 0.00010 0.00000 -0.00015 -0.00016 2.12247 A10 2.06208 -0.00003 0.00000 0.00023 0.00023 2.06230 A11 2.11043 0.00027 0.00000 -0.00035 -0.00035 2.11008 A12 2.10273 -0.00023 0.00000 0.00029 0.00029 2.10302 A13 2.12394 0.00005 0.00000 -0.00011 -0.00011 2.12383 A14 2.04188 -0.00002 0.00000 0.00017 0.00017 2.04205 A15 2.11731 -0.00002 0.00000 -0.00006 -0.00006 2.11725 A16 2.09762 -0.00002 0.00000 -0.00004 -0.00004 2.09758 A17 2.05836 0.00001 0.00000 0.00008 0.00008 2.05844 A18 2.12720 0.00001 0.00000 -0.00004 -0.00004 2.12716 A19 2.12650 -0.00004 0.00000 -0.00018 -0.00018 2.12632 A20 2.14664 -0.00005 0.00000 -0.00004 -0.00004 2.14660 A21 1.94802 0.00002 0.00000 -0.00005 -0.00005 1.94797 A22 2.16438 0.00004 0.00000 -0.00007 -0.00008 2.16430 A23 1.67113 0.00065 0.00000 0.00209 0.00209 1.67322 A24 2.13141 -0.00007 0.00000 -0.00007 -0.00008 2.13133 A25 1.43359 -0.00003 0.00000 -0.00013 -0.00013 1.43346 A26 1.97855 -0.00001 0.00000 -0.00041 -0.00041 1.97814 A27 1.72676 -0.00039 0.00000 0.00180 0.00180 1.72856 A28 2.12846 0.00063 0.00000 -0.00035 -0.00035 2.12812 A29 2.24707 -0.00004 0.00000 -0.00021 -0.00021 2.24686 D1 0.02015 -0.00004 0.00000 -0.00002 -0.00002 0.02013 D2 3.14133 -0.00007 0.00000 0.00003 0.00003 3.14135 D3 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00117 -0.00003 0.00000 0.00005 0.00005 -0.00111 D5 -0.00509 0.00003 0.00000 0.00022 0.00022 -0.00487 D6 3.13457 0.00003 0.00000 0.00021 0.00021 3.13477 D7 3.13736 -0.00001 0.00000 0.00020 0.00020 3.13756 D8 -0.00616 -0.00001 0.00000 0.00018 0.00018 -0.00598 D9 -0.00947 -0.00002 0.00000 -0.00052 -0.00052 -0.00999 D10 -3.02844 -0.00014 0.00000 -0.00132 -0.00132 -3.02975 D11 -3.13150 0.00001 0.00000 -0.00056 -0.00056 -3.13206 D12 0.13272 -0.00011 0.00000 -0.00136 -0.00136 0.13136 D13 -0.01500 0.00008 0.00000 0.00084 0.00084 -0.01416 D14 -3.02210 0.00000 0.00000 -0.00060 -0.00059 -3.02269 D15 3.00249 0.00018 0.00000 0.00168 0.00168 3.00417 D16 -0.00460 0.00010 0.00000 0.00024 0.00024 -0.00436 D17 -0.03278 -0.00005 0.00000 -0.00095 -0.00095 -0.03373 D18 -2.77195 0.00017 0.00000 -0.00010 -0.00010 -2.77205 D19 -3.04663 -0.00016 0.00000 -0.00179 -0.00179 -3.04843 D20 0.49738 0.00005 0.00000 -0.00095 -0.00095 0.49644 D21 0.03027 -0.00009 0.00000 -0.00068 -0.00068 0.02960 D22 -3.12267 -0.00006 0.00000 -0.00048 -0.00048 -3.12315 D23 3.03799 0.00003 0.00000 0.00070 0.00070 3.03869 D24 -0.11495 0.00006 0.00000 0.00089 0.00089 -0.11406 D25 -0.39496 0.00001 0.00000 0.00051 0.00051 -0.39445 D26 1.07777 0.00041 0.00000 0.00175 0.00175 1.07951 D27 2.89870 0.00036 0.00000 0.00532 0.00532 2.90402 D28 2.88425 -0.00009 0.00000 -0.00096 -0.00095 2.88330 D29 -1.92620 0.00031 0.00000 0.00029 0.00029 -1.92592 D30 -0.10527 0.00026 0.00000 0.00386 0.00386 -0.10141 D31 -0.02058 0.00004 0.00000 0.00014 0.00014 -0.02043 D32 3.12303 0.00003 0.00000 0.00016 0.00016 3.12318 D33 3.13285 0.00000 0.00000 -0.00006 -0.00006 3.13279 D34 -0.00673 0.00000 0.00000 -0.00005 -0.00005 -0.00678 D35 -0.99072 0.00002 0.00000 0.00174 0.00174 -0.98898 D36 1.16675 -0.00001 0.00000 0.00146 0.00146 1.16821 D37 3.13115 0.00001 0.00000 0.00087 0.00087 3.13202 D38 -1.81875 -0.00001 0.00000 -0.00125 -0.00125 -1.82000 Item Value Threshold Converged? Maximum Force 0.000654 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.006641 0.001800 NO RMS Displacement 0.001874 0.001200 NO Predicted change in Energy=-2.812887D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183699 0.057013 -0.004784 2 6 0 2.329291 -0.386196 0.565499 3 6 0 3.323443 0.538385 1.105503 4 6 0 3.044418 1.966738 0.997571 5 6 0 1.806640 2.379009 0.345127 6 6 0 0.913493 1.474716 -0.122170 7 1 0 4.774147 -0.981041 1.560873 8 1 0 0.434713 -0.634398 -0.391337 9 1 0 2.541643 -1.450479 0.658650 10 6 0 4.532074 0.074142 1.559053 11 6 0 3.986276 2.896714 1.353339 12 1 0 1.625593 3.451060 0.259004 13 1 0 -0.018186 1.778580 -0.594037 14 1 0 4.806432 2.699144 2.033953 15 8 0 5.396071 2.322321 -0.059401 16 8 0 7.163859 0.451802 0.297242 17 16 0 5.900907 0.960742 -0.132577 18 1 0 5.154860 0.628226 2.253681 19 1 0 3.893127 3.942717 1.085421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354267 0.000000 3 C 2.458244 1.461092 0.000000 4 C 2.848516 2.496876 1.459348 0.000000 5 C 2.429436 2.822780 2.503350 1.458679 0.000000 6 C 1.447989 2.437286 2.862124 2.456979 1.354188 7 H 4.052179 2.705906 2.149548 3.463909 4.644789 8 H 1.090161 2.136952 3.458426 3.937707 3.391929 9 H 2.134641 1.089252 2.183224 3.470594 3.911970 10 C 3.695605 2.459941 1.371866 2.471902 3.770148 11 C 4.214598 3.760822 2.462212 1.370591 2.456689 12 H 3.432843 3.913268 3.476052 2.182146 1.090637 13 H 2.180720 3.397268 3.948799 3.456612 2.138349 14 H 4.925597 4.220415 2.780316 2.171451 3.457365 15 O 4.783167 4.139046 2.972410 2.602672 3.612599 16 O 6.000783 4.913985 3.925503 4.444691 5.693523 17 S 4.804697 3.880462 2.890424 3.232459 4.359209 18 H 4.604027 3.444248 2.163439 2.797032 4.233012 19 H 4.860889 4.631996 3.451728 2.152328 2.710469 6 7 8 9 10 6 C 0.000000 7 H 4.875245 0.000000 8 H 2.179459 4.770950 0.000000 9 H 3.437633 2.453253 2.491509 0.000000 10 C 4.228740 1.082596 4.592866 2.664021 0.000000 11 C 3.693399 3.962422 5.303418 4.633319 2.882208 12 H 2.135022 5.590329 4.304893 5.002395 4.641264 13 H 1.087667 5.935116 2.463467 4.306829 5.314675 14 H 4.615524 3.710607 6.008865 4.923424 2.681685 15 O 4.562442 3.731525 5.785105 4.785121 2.901758 16 O 6.347387 3.059498 6.850939 5.011404 2.942973 17 S 5.013838 2.812095 5.700061 4.210069 2.349761 18 H 4.934612 1.792949 5.556089 3.700546 1.085071 19 H 4.053088 5.024504 5.923801 5.576308 3.949488 11 12 13 14 15 11 C 0.000000 12 H 2.660393 0.000000 13 H 4.591102 2.495372 0.000000 14 H 1.083940 3.719350 5.570522 0.000000 15 O 2.076844 3.948663 5.467694 2.207216 0.000000 16 O 4.146078 6.298365 7.357750 3.691094 2.598290 17 S 3.101894 4.963198 5.993119 2.985594 1.453999 18 H 2.705964 4.939925 6.016080 2.111488 2.877237 19 H 1.083780 2.463007 4.775191 1.811164 2.489004 16 17 18 19 16 O 0.000000 17 S 1.427869 0.000000 18 H 2.809778 2.522177 0.000000 19 H 4.848236 3.795639 3.733986 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719198 -1.138851 -0.451418 2 6 0 -1.566272 -1.555198 0.124305 3 6 0 -0.584921 -0.606860 0.646221 4 6 0 -0.885083 0.815148 0.513959 5 6 0 -2.129865 1.197781 -0.143198 6 6 0 -3.010401 0.272473 -0.592963 7 1 0 0.888706 -2.096674 1.125211 8 1 0 -3.458582 -1.847808 -0.824436 9 1 0 -1.338150 -2.614466 0.235575 10 6 0 0.631151 -1.045347 1.105475 11 6 0 0.043595 1.764900 0.851671 12 1 0 -2.326789 2.265396 -0.247635 13 1 0 -3.947226 0.554366 -1.068269 14 1 0 0.867693 1.591281 1.534054 15 8 0 1.459336 1.186685 -0.553544 16 8 0 3.255008 -0.651205 -0.167756 17 16 0 1.984003 -0.168416 -0.603957 18 1 0 1.246878 -0.470157 1.789153 19 1 0 -0.065358 2.804592 0.565753 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113375 0.6908224 0.5919372 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 337.3142259777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Method3\lqe_ex3_bb_ts_pm6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000678 0.000105 0.000346 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372772278018E-02 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002657 -0.000003324 0.000001634 2 6 -0.000004166 -0.000002655 -0.000005432 3 6 0.000031447 -0.000004085 -0.000007244 4 6 0.000004357 0.000022966 0.000019568 5 6 -0.000003099 -0.000002845 -0.000003676 6 6 0.000001897 0.000004065 0.000000556 7 1 0.000012349 0.000014928 -0.000017717 8 1 0.000000052 -0.000000020 0.000000066 9 1 0.000000190 -0.000000038 0.000000181 10 6 -0.000007111 0.000016204 -0.000005232 11 6 0.000014811 -0.000001801 -0.000011335 12 1 -0.000000263 -0.000000072 0.000000098 13 1 -0.000000148 0.000000125 0.000000260 14 1 -0.000008849 -0.000000392 0.000000885 15 8 -0.000002069 -0.000028307 0.000014832 16 8 -0.000010587 0.000000529 -0.000000433 17 16 -0.000026788 -0.000008267 0.000037793 18 1 0.000007041 -0.000003725 -0.000018991 19 1 -0.000011720 -0.000003283 -0.000005811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037793 RMS 0.000011496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000151938 RMS 0.000036038 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07746 0.00665 0.00690 0.00888 0.01107 Eigenvalues --- 0.01653 0.01779 0.02173 0.02279 0.02369 Eigenvalues --- 0.02594 0.02776 0.03045 0.03265 0.04222 Eigenvalues --- 0.04906 0.06426 0.07018 0.07923 0.08442 Eigenvalues --- 0.10287 0.10711 0.10944 0.11114 0.11208 Eigenvalues --- 0.11291 0.14158 0.14832 0.15011 0.16471 Eigenvalues --- 0.19897 0.23979 0.25906 0.26249 0.26383 Eigenvalues --- 0.26697 0.27407 0.27504 0.27932 0.28056 Eigenvalues --- 0.29526 0.40457 0.41530 0.42701 0.45446 Eigenvalues --- 0.49699 0.62278 0.63890 0.67212 0.70853 Eigenvalues --- 0.87555 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 D25 1 -0.74175 0.28819 0.24518 0.20223 -0.18427 A29 D28 R7 R9 R6 1 -0.15887 -0.15124 0.14571 0.13179 -0.13032 RFO step: Lambda0=1.185867632D-07 Lambda=-2.35853693D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046846 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55919 0.00000 0.00000 -0.00002 -0.00002 2.55917 R2 2.73630 0.00001 0.00000 0.00003 0.00003 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76106 0.00000 0.00000 0.00003 0.00003 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75777 -0.00002 0.00000 0.00009 0.00009 2.75785 R7 2.59245 -0.00001 0.00000 -0.00006 -0.00006 2.59240 R8 2.75650 0.00000 0.00000 0.00007 0.00007 2.75657 R9 2.59004 -0.00005 0.00000 -0.00012 -0.00012 2.58992 R10 2.55904 0.00000 0.00000 -0.00003 -0.00003 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05539 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04581 -0.00001 0.00000 -0.00001 -0.00001 2.04580 R14 2.05049 -0.00001 0.00000 0.00000 0.00000 2.05049 R15 2.04835 -0.00001 0.00000 -0.00005 -0.00005 2.04830 R16 3.92467 -0.00005 0.00000 0.00133 0.00133 3.92600 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04804 R18 2.74766 -0.00001 0.00000 -0.00014 -0.00014 2.74752 R19 2.69828 -0.00001 0.00000 -0.00001 -0.00001 2.69827 A1 2.10879 0.00000 0.00000 -0.00001 -0.00001 2.10879 A2 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 A3 2.05331 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12247 -0.00001 0.00000 0.00002 0.00002 2.12249 A5 2.11846 0.00001 0.00000 0.00000 0.00000 2.11846 A6 2.04209 0.00000 0.00000 -0.00002 -0.00002 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10308 0.00003 0.00000 -0.00005 -0.00005 2.10303 A9 2.12247 -0.00004 0.00000 0.00005 0.00005 2.12252 A10 2.06230 0.00001 0.00000 -0.00005 -0.00005 2.06225 A11 2.11008 -0.00009 0.00000 0.00007 0.00007 2.11015 A12 2.10302 0.00007 0.00000 -0.00003 -0.00003 2.10300 A13 2.12383 -0.00001 0.00000 0.00003 0.00003 2.12387 A14 2.04205 0.00001 0.00000 -0.00003 -0.00003 2.04202 A15 2.11725 0.00001 0.00000 0.00000 0.00000 2.11725 A16 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A17 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05842 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12632 0.00001 0.00000 0.00007 0.00007 2.12639 A20 2.14660 0.00001 0.00000 0.00005 0.00005 2.14665 A21 1.94797 -0.00001 0.00000 -0.00001 -0.00001 1.94797 A22 2.16430 -0.00001 0.00000 0.00009 0.00009 2.16439 A23 1.67322 -0.00015 0.00000 -0.00020 -0.00020 1.67302 A24 2.13133 0.00001 0.00000 -0.00011 -0.00011 2.13122 A25 1.43346 0.00000 0.00000 -0.00057 -0.00057 1.43289 A26 1.97814 0.00001 0.00000 0.00006 0.00006 1.97820 A27 1.72856 0.00012 0.00000 0.00054 0.00054 1.72910 A28 2.12812 -0.00015 0.00000 0.00012 0.00012 2.12824 A29 2.24686 0.00001 0.00000 0.00012 0.00012 2.24698 D1 0.02013 0.00001 0.00000 0.00002 0.00002 0.02015 D2 3.14135 0.00001 0.00000 0.00003 0.00003 3.14138 D3 -3.12234 0.00000 0.00000 0.00001 0.00001 -3.12233 D4 -0.00111 0.00001 0.00000 0.00001 0.00001 -0.00110 D5 -0.00487 -0.00001 0.00000 0.00004 0.00004 -0.00483 D6 3.13477 -0.00001 0.00000 0.00003 0.00003 3.13481 D7 3.13756 0.00000 0.00000 0.00005 0.00005 3.13762 D8 -0.00598 0.00000 0.00000 0.00005 0.00005 -0.00593 D9 -0.00999 0.00000 0.00000 -0.00010 -0.00010 -0.01009 D10 -3.02975 0.00003 0.00000 -0.00012 -0.00012 -3.02988 D11 -3.13206 0.00000 0.00000 -0.00010 -0.00010 -3.13217 D12 0.13136 0.00002 0.00000 -0.00012 -0.00012 0.13123 D13 -0.01416 -0.00002 0.00000 0.00012 0.00012 -0.01404 D14 -3.02269 0.00000 0.00000 0.00018 0.00018 -3.02251 D15 3.00417 -0.00004 0.00000 0.00013 0.00013 3.00430 D16 -0.00436 -0.00002 0.00000 0.00019 0.00019 -0.00417 D17 -0.03373 0.00001 0.00000 0.00012 0.00012 -0.03361 D18 -2.77205 -0.00003 0.00000 -0.00025 -0.00025 -2.77231 D19 -3.04843 0.00003 0.00000 0.00011 0.00011 -3.04832 D20 0.49644 0.00000 0.00000 -0.00027 -0.00027 0.49617 D21 0.02960 0.00002 0.00000 -0.00006 -0.00006 0.02954 D22 -3.12315 0.00001 0.00000 -0.00006 -0.00006 -3.12321 D23 3.03869 -0.00001 0.00000 -0.00011 -0.00011 3.03858 D24 -0.11406 -0.00002 0.00000 -0.00012 -0.00012 -0.11417 D25 -0.39445 -0.00001 0.00000 0.00023 0.00023 -0.39423 D26 1.07951 -0.00011 0.00000 -0.00059 -0.00059 1.07892 D27 2.90402 -0.00006 0.00000 -0.00011 -0.00011 2.90391 D28 2.88330 0.00001 0.00000 0.00029 0.00029 2.88359 D29 -1.92592 -0.00009 0.00000 -0.00053 -0.00053 -1.92645 D30 -0.10141 -0.00004 0.00000 -0.00004 -0.00004 -0.10145 D31 -0.02043 -0.00001 0.00000 -0.00002 -0.00002 -0.02045 D32 3.12318 -0.00001 0.00000 -0.00001 -0.00001 3.12317 D33 3.13279 0.00000 0.00000 -0.00002 -0.00002 3.13277 D34 -0.00678 0.00000 0.00000 -0.00001 -0.00001 -0.00679 D35 -0.98898 0.00001 0.00000 0.00052 0.00052 -0.98846 D36 1.16821 0.00001 0.00000 0.00061 0.00061 1.16881 D37 3.13202 0.00001 0.00000 0.00056 0.00056 3.13258 D38 -1.82000 0.00001 0.00000 -0.00047 -0.00047 -1.82047 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002392 0.001800 NO RMS Displacement 0.000468 0.001200 YES Predicted change in Energy=-5.863404D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183882 0.057024 -0.004911 2 6 0 2.329541 -0.386072 0.565294 3 6 0 3.323544 0.538587 1.105488 4 6 0 3.044332 1.966961 0.997710 5 6 0 1.806428 2.379083 0.345333 6 6 0 0.913432 1.474717 -0.122064 7 1 0 4.774418 -0.980745 1.560690 8 1 0 0.435017 -0.634444 -0.391595 9 1 0 2.542092 -1.450336 0.658251 10 6 0 4.532150 0.074389 1.559062 11 6 0 3.986010 2.897044 1.353422 12 1 0 1.625193 3.451117 0.259366 13 1 0 -0.018320 1.778486 -0.593855 14 1 0 4.806402 2.699617 2.033755 15 8 0 5.396463 2.321715 -0.059317 16 8 0 7.163566 0.450536 0.297276 17 16 0 5.900778 0.960016 -0.132368 18 1 0 5.154986 0.628492 2.253631 19 1 0 3.892585 3.943005 1.085443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458260 1.461111 0.000000 4 C 2.848576 2.496934 1.459394 0.000000 5 C 2.429443 2.822785 2.503379 1.458714 0.000000 6 C 1.448005 2.437286 2.862142 2.457017 1.354171 7 H 4.052162 2.705895 2.149561 3.463974 4.644836 8 H 1.090162 2.136948 3.458446 3.937767 3.391929 9 H 2.134632 1.089255 2.183232 3.470648 3.911978 10 C 3.695566 2.459895 1.371837 2.471952 3.770187 11 C 4.214582 3.760836 2.462246 1.370526 2.456645 12 H 3.432851 3.913275 3.476083 2.182161 1.090639 13 H 2.180728 3.397263 3.948819 3.456652 2.138339 14 H 4.925659 4.220509 2.780396 2.171420 3.457363 15 O 4.783055 4.138630 2.972088 2.603012 3.613223 16 O 6.000233 4.913201 3.925141 4.445024 5.693903 17 S 4.804242 3.879744 2.889987 3.232692 4.359547 18 H 4.604048 3.444265 2.163445 2.797087 4.233085 19 H 4.860740 4.631908 3.451706 2.152203 2.710289 6 7 8 9 10 6 C 0.000000 7 H 4.875260 0.000000 8 H 2.179470 4.770927 0.000000 9 H 3.437638 2.453200 2.491510 0.000000 10 C 4.228737 1.082591 4.592821 2.663940 0.000000 11 C 3.693346 3.962549 5.303400 4.633344 2.882349 12 H 2.135006 5.590390 4.304890 5.002405 4.641325 13 H 1.087670 5.935129 2.463465 4.306829 5.314675 14 H 4.615534 3.710779 6.008935 4.923538 2.681859 15 O 4.562774 3.730630 5.784914 4.784423 2.901148 16 O 6.347359 3.058237 6.850190 5.010154 2.942438 17 S 5.013845 2.810994 5.699478 4.208996 2.349130 18 H 4.934653 1.792942 5.556108 3.700537 1.085072 19 H 4.052884 5.024619 5.923636 5.576240 3.949626 11 12 13 14 15 11 C 0.000000 12 H 2.660341 0.000000 13 H 4.591048 2.495358 0.000000 14 H 1.083916 3.719315 5.570526 0.000000 15 O 2.077549 3.949631 5.468153 2.207246 0.000000 16 O 4.147012 6.299088 7.357789 3.691876 2.598292 17 S 3.102577 4.963836 5.993211 2.985960 1.453923 18 H 2.706143 4.940015 6.016125 2.111733 2.876638 19 H 1.083778 2.462808 4.774972 1.811180 2.490121 16 17 18 19 16 O 0.000000 17 S 1.427865 0.000000 18 H 2.809518 2.521727 0.000000 19 H 4.849522 3.796594 3.734209 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718669 -1.139626 -0.451121 2 6 0 -1.565540 -1.555299 0.124650 3 6 0 -0.584613 -0.606391 0.646380 4 6 0 -0.885395 0.815499 0.513752 5 6 0 -2.130432 1.197361 -0.143448 6 6 0 -3.010545 0.271549 -0.592948 7 1 0 0.889644 -2.095489 1.125719 8 1 0 -3.457726 -1.849003 -0.823989 9 1 0 -1.336896 -2.614437 0.236111 10 6 0 0.631576 -1.044295 1.105792 11 6 0 0.042822 1.765759 0.851034 12 1 0 -2.327868 2.264861 -0.248119 13 1 0 -3.947538 0.552887 -1.068259 14 1 0 0.867222 1.592784 1.533178 15 8 0 1.459377 1.186524 -0.553983 16 8 0 3.254939 -0.651350 -0.167592 17 16 0 1.983934 -0.168560 -0.603778 18 1 0 1.247194 -0.468647 1.789184 19 1 0 -0.066727 2.805265 0.564673 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112680 0.6908580 0.5919447 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 337.3151534815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Method3\lqe_ex3_bb_ts_pm6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000218 0.000000 -0.000090 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778059324E-02 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000130 0.000000625 -0.000000965 2 6 0.000000854 0.000000133 0.000000187 3 6 -0.000002389 0.000000902 -0.000002121 4 6 -0.000003882 -0.000004056 0.000002651 5 6 0.000000952 0.000000221 0.000000252 6 6 -0.000000280 -0.000000833 -0.000000093 7 1 -0.000000301 -0.000000484 -0.000000629 8 1 -0.000000099 0.000000041 0.000000140 9 1 -0.000000466 -0.000000013 0.000001021 10 6 0.000002161 0.000000024 0.000000458 11 6 0.000000065 0.000003981 0.000004522 12 1 -0.000000057 0.000000000 0.000000332 13 1 0.000000072 -0.000000057 -0.000000169 14 1 -0.000000054 -0.000000959 -0.000000052 15 8 0.000000600 0.000003497 -0.000001150 16 8 0.000000281 -0.000000205 0.000000770 17 16 0.000002825 -0.000002815 -0.000003276 18 1 -0.000001062 -0.000000195 0.000001390 19 1 0.000000909 0.000000192 -0.000003269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004522 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007202 RMS 0.000001739 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07885 0.00666 0.00742 0.00874 0.01107 Eigenvalues --- 0.01680 0.01817 0.02195 0.02279 0.02368 Eigenvalues --- 0.02564 0.02777 0.03046 0.03269 0.04221 Eigenvalues --- 0.04908 0.06419 0.07016 0.07916 0.08445 Eigenvalues --- 0.10288 0.10712 0.10944 0.11122 0.11209 Eigenvalues --- 0.11322 0.14159 0.14832 0.15010 0.16471 Eigenvalues --- 0.19900 0.23978 0.25909 0.26249 0.26383 Eigenvalues --- 0.26696 0.27407 0.27504 0.27933 0.28056 Eigenvalues --- 0.29514 0.40456 0.41531 0.42700 0.45445 Eigenvalues --- 0.49707 0.62294 0.63890 0.67214 0.70854 Eigenvalues --- 0.87619 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 D25 1 0.73907 -0.29275 -0.24829 -0.20147 0.17498 A29 D28 R7 R9 R6 1 0.16035 0.14696 -0.14586 -0.13004 0.12976 RFO step: Lambda0=1.931021870D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75785 0.00000 0.00000 -0.00001 -0.00001 2.75785 R7 2.59240 0.00000 0.00000 0.00001 0.00001 2.59241 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58992 0.00001 0.00000 0.00001 0.00001 2.58993 R10 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R14 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92600 0.00000 0.00000 0.00000 0.00000 3.92600 R17 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.74752 0.00000 0.00000 0.00002 0.00002 2.74753 R19 2.69827 0.00000 0.00000 0.00000 0.00000 2.69828 A1 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A9 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 0.00000 0.00000 0.00000 0.00000 2.11016 A12 2.10300 0.00000 0.00000 -0.00001 -0.00001 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12639 0.00000 0.00000 -0.00001 -0.00001 2.12638 A20 2.14665 0.00000 0.00000 -0.00001 -0.00001 2.14664 A21 1.94797 0.00000 0.00000 0.00001 0.00001 1.94798 A22 2.16439 0.00000 0.00000 -0.00001 -0.00001 2.16438 A23 1.67302 0.00001 0.00000 0.00003 0.00003 1.67305 A24 2.13122 0.00000 0.00000 -0.00001 -0.00001 2.13122 A25 1.43289 0.00000 0.00000 0.00001 0.00001 1.43290 A26 1.97820 0.00000 0.00000 0.00002 0.00002 1.97823 A27 1.72910 -0.00001 0.00000 -0.00009 -0.00009 1.72901 A28 2.12824 0.00001 0.00000 0.00000 0.00000 2.12823 A29 2.24698 0.00000 0.00000 -0.00002 -0.00002 2.24696 D1 0.02015 0.00000 0.00000 -0.00003 -0.00003 0.02013 D2 3.14138 0.00000 0.00000 -0.00005 -0.00005 3.14133 D3 -3.12233 0.00000 0.00000 -0.00001 -0.00001 -3.12234 D4 -0.00110 0.00000 0.00000 -0.00003 -0.00003 -0.00113 D5 -0.00483 0.00000 0.00000 -0.00001 -0.00001 -0.00484 D6 3.13481 0.00000 0.00000 0.00000 0.00000 3.13481 D7 3.13762 0.00000 0.00000 -0.00003 -0.00003 3.13759 D8 -0.00593 0.00000 0.00000 -0.00002 -0.00002 -0.00595 D9 -0.01009 0.00000 0.00000 0.00005 0.00005 -0.01004 D10 -3.02988 0.00000 0.00000 0.00005 0.00005 -3.02982 D11 -3.13217 0.00000 0.00000 0.00006 0.00006 -3.13210 D12 0.13123 0.00000 0.00000 0.00007 0.00007 0.13130 D13 -0.01404 0.00000 0.00000 -0.00003 -0.00003 -0.01407 D14 -3.02251 0.00000 0.00000 0.00003 0.00003 -3.02249 D15 3.00430 0.00000 0.00000 -0.00003 -0.00003 3.00426 D16 -0.00417 0.00000 0.00000 0.00002 0.00002 -0.00415 D17 -0.03361 0.00000 0.00000 0.00002 0.00002 -0.03359 D18 -2.77231 0.00000 0.00000 0.00007 0.00007 -2.77224 D19 -3.04832 0.00000 0.00000 0.00003 0.00003 -3.04829 D20 0.49617 0.00000 0.00000 0.00007 0.00007 0.49624 D21 0.02954 0.00000 0.00000 -0.00001 -0.00001 0.02953 D22 -3.12321 0.00000 0.00000 -0.00001 -0.00001 -3.12322 D23 3.03858 0.00000 0.00000 -0.00006 -0.00006 3.03852 D24 -0.11417 0.00000 0.00000 -0.00006 -0.00006 -0.11424 D25 -0.39423 0.00000 0.00000 -0.00006 -0.00006 -0.39429 D26 1.07892 0.00000 0.00000 -0.00003 -0.00003 1.07889 D27 2.90391 0.00000 0.00000 -0.00013 -0.00013 2.90379 D28 2.88359 0.00000 0.00000 -0.00001 -0.00001 2.88358 D29 -1.92645 0.00000 0.00000 0.00002 0.00002 -1.92642 D30 -0.10145 0.00000 0.00000 -0.00007 -0.00007 -0.10153 D31 -0.02045 0.00000 0.00000 0.00003 0.00003 -0.02043 D32 3.12317 0.00000 0.00000 0.00002 0.00002 3.12319 D33 3.13277 0.00000 0.00000 0.00003 0.00003 3.13280 D34 -0.00679 0.00000 0.00000 0.00002 0.00002 -0.00677 D35 -0.98846 0.00000 0.00000 -0.00001 -0.00001 -0.98847 D36 1.16881 0.00000 0.00000 -0.00002 -0.00002 1.16880 D37 3.13258 0.00000 0.00000 0.00001 0.00001 3.13260 D38 -1.82047 0.00000 0.00000 0.00006 0.00006 -1.82040 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000181 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-7.574047D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0775 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0838 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4539 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8245 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5297 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0022 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5121 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4946 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6115 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1581 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.903 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4928 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.999 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3093 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1831 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9391 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8777 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8333 -DE/DX = 0.0 ! ! A20 A(3,10,18) 122.9941 -DE/DX = 0.0 ! ! A21 A(7,10,18) 111.6103 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.0104 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.857 -DE/DX = 0.0 ! ! A24 A(4,11,19) 122.11 -DE/DX = 0.0 ! ! A25 A(14,11,15) 82.0983 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3427 -DE/DX = 0.0 ! ! A27 A(15,11,19) 99.0704 -DE/DX = 0.0 ! ! A28 A(11,15,17) 121.9389 -DE/DX = 0.0 ! ! A29 A(15,17,16) 128.7427 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1547 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9878 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8963 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0632 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.277 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6113 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7722 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3396 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5781 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5991 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.46 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.519 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8046 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1772 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1336 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.239 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9256 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -158.8415 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6559 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 28.4283 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6924 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9468 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0975 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5417 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5875 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 61.8176 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 166.382 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2176 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -110.3773 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -5.8129 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1719 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9444 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4948 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3889 -DE/DX = 0.0 ! ! D35 D(4,11,15,17) -56.6346 -DE/DX = 0.0 ! ! D36 D(14,11,15,17) 66.9682 -DE/DX = 0.0 ! ! D37 D(19,11,15,17) 179.4838 -DE/DX = 0.0 ! ! D38 D(11,15,17,16) -104.305 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183882 0.057024 -0.004911 2 6 0 2.329541 -0.386072 0.565294 3 6 0 3.323544 0.538587 1.105488 4 6 0 3.044332 1.966961 0.997710 5 6 0 1.806428 2.379083 0.345333 6 6 0 0.913432 1.474717 -0.122064 7 1 0 4.774418 -0.980745 1.560690 8 1 0 0.435017 -0.634444 -0.391595 9 1 0 2.542092 -1.450336 0.658251 10 6 0 4.532150 0.074389 1.559062 11 6 0 3.986010 2.897044 1.353422 12 1 0 1.625193 3.451117 0.259366 13 1 0 -0.018320 1.778486 -0.593855 14 1 0 4.806402 2.699617 2.033755 15 8 0 5.396463 2.321715 -0.059317 16 8 0 7.163566 0.450536 0.297276 17 16 0 5.900778 0.960016 -0.132368 18 1 0 5.154986 0.628492 2.253631 19 1 0 3.892585 3.943005 1.085443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458260 1.461111 0.000000 4 C 2.848576 2.496934 1.459394 0.000000 5 C 2.429443 2.822785 2.503379 1.458714 0.000000 6 C 1.448005 2.437286 2.862142 2.457017 1.354171 7 H 4.052162 2.705895 2.149561 3.463974 4.644836 8 H 1.090162 2.136948 3.458446 3.937767 3.391929 9 H 2.134632 1.089255 2.183232 3.470648 3.911978 10 C 3.695566 2.459895 1.371837 2.471952 3.770187 11 C 4.214582 3.760836 2.462246 1.370526 2.456645 12 H 3.432851 3.913275 3.476083 2.182161 1.090639 13 H 2.180728 3.397263 3.948819 3.456652 2.138339 14 H 4.925659 4.220509 2.780396 2.171420 3.457363 15 O 4.783055 4.138630 2.972088 2.603012 3.613223 16 O 6.000233 4.913201 3.925141 4.445024 5.693903 17 S 4.804242 3.879744 2.889987 3.232692 4.359547 18 H 4.604048 3.444265 2.163445 2.797087 4.233085 19 H 4.860740 4.631908 3.451706 2.152203 2.710289 6 7 8 9 10 6 C 0.000000 7 H 4.875260 0.000000 8 H 2.179470 4.770927 0.000000 9 H 3.437638 2.453200 2.491510 0.000000 10 C 4.228737 1.082591 4.592821 2.663940 0.000000 11 C 3.693346 3.962549 5.303400 4.633344 2.882349 12 H 2.135006 5.590390 4.304890 5.002405 4.641325 13 H 1.087670 5.935129 2.463465 4.306829 5.314675 14 H 4.615534 3.710779 6.008935 4.923538 2.681859 15 O 4.562774 3.730630 5.784914 4.784423 2.901148 16 O 6.347359 3.058237 6.850190 5.010154 2.942438 17 S 5.013845 2.810994 5.699478 4.208996 2.349130 18 H 4.934653 1.792942 5.556108 3.700537 1.085072 19 H 4.052884 5.024619 5.923636 5.576240 3.949626 11 12 13 14 15 11 C 0.000000 12 H 2.660341 0.000000 13 H 4.591048 2.495358 0.000000 14 H 1.083916 3.719315 5.570526 0.000000 15 O 2.077549 3.949631 5.468153 2.207246 0.000000 16 O 4.147012 6.299088 7.357789 3.691876 2.598292 17 S 3.102577 4.963836 5.993211 2.985960 1.453923 18 H 2.706143 4.940015 6.016125 2.111733 2.876638 19 H 1.083778 2.462808 4.774972 1.811180 2.490121 16 17 18 19 16 O 0.000000 17 S 1.427865 0.000000 18 H 2.809518 2.521727 0.000000 19 H 4.849522 3.796594 3.734209 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718669 -1.139626 -0.451121 2 6 0 -1.565540 -1.555299 0.124650 3 6 0 -0.584613 -0.606391 0.646380 4 6 0 -0.885395 0.815499 0.513752 5 6 0 -2.130432 1.197361 -0.143448 6 6 0 -3.010545 0.271549 -0.592948 7 1 0 0.889644 -2.095489 1.125719 8 1 0 -3.457726 -1.849003 -0.823989 9 1 0 -1.336896 -2.614437 0.236111 10 6 0 0.631576 -1.044295 1.105792 11 6 0 0.042822 1.765759 0.851034 12 1 0 -2.327868 2.264861 -0.248119 13 1 0 -3.947538 0.552887 -1.068259 14 1 0 0.867222 1.592784 1.533178 15 8 0 1.459377 1.186524 -0.553983 16 8 0 3.254939 -0.651350 -0.167592 17 16 0 1.983934 -0.168560 -0.603778 18 1 0 1.247194 -0.468647 1.789184 19 1 0 -0.066727 2.805265 0.564673 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112680 0.6908580 0.5919447 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27923 0.28863 Alpha virt. eigenvalues -- 0.29452 0.29987 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055112 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259784 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795515 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142514 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069792 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221130 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823308 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858726 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839415 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543420 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089205 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856676 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845515 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852402 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638793 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633164 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801869 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821422 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.852238 Mulliken charges: 1 1 C -0.055112 2 C -0.259784 3 C 0.204485 4 C -0.142514 5 C -0.069792 6 C -0.221130 7 H 0.176692 8 H 0.141274 9 H 0.160585 10 C -0.543420 11 C -0.089205 12 H 0.143324 13 H 0.154485 14 H 0.147598 15 O -0.638793 16 O -0.633164 17 S 1.198131 18 H 0.178578 19 H 0.147762 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086161 2 C -0.099198 3 C 0.204485 4 C -0.142514 5 C 0.073533 6 C -0.066645 10 C -0.188151 11 C 0.206154 15 O -0.638793 16 O -0.633164 17 S 1.198131 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8202 Y= 0.5584 Z= -0.3803 Tot= 2.9000 N-N= 3.373151534815D+02 E-N=-6.031470628778D+02 KE=-3.430472035953D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RPM6|ZDO|C8H8O2S1|QL2415|21-Nov-201 7|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine||Title Card Required||0,1|C,1.1838819496,0.0570243606,-0.004911120 9|C,2.3295414458,-0.3860722928,0.5652938786|C,3.3235438774,0.538586604 7,1.1054878461|C,3.0443322296,1.9669613912,0.9977099591|C,1.8064278778 ,2.3790831961,0.3453327264|C,0.9134323554,1.4747167039,-0.1220635944|H ,4.7744177389,-0.9807445928,1.5606903352|H,0.4350169295,-0.634444443,- 0.3915950049|H,2.5420923027,-1.4503359871,0.6582507018|C,4.5321496884, 0.074389379,1.5590621193|C,3.9860101618,2.8970443683,1.3534218004|H,1. 6251925054,3.4511170885,0.2593658966|H,-0.0183199807,1.778486447,-0.59 38548981|H,4.8064024294,2.6996173785,2.033755261|O,5.3964625109,2.3217 148632,-0.0593171954|O,7.1635663705,0.4505364769,0.2972761872|S,5.9007 777718,0.9600163093,-0.1323680781|H,5.1549855371,0.6284920472,2.253631 4506|H,3.8925850388,3.9430051212,1.0854427295||Version=EM64W-G09RevD.0 1|State=1-A|HF=-0.0037278|RMSD=2.478e-009|RMSF=1.642e-006|Dipole=-1.10 58586,0.2389224,-0.1475337|PG=C01 [X(C8H8O2S1)]||@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 11:56:38 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Method3\lqe_ex3_bb_ts_pm6_3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1838819496,0.0570243606,-0.0049111209 C,0,2.3295414458,-0.3860722928,0.5652938786 C,0,3.3235438774,0.5385866047,1.1054878461 C,0,3.0443322296,1.9669613912,0.9977099591 C,0,1.8064278778,2.3790831961,0.3453327264 C,0,0.9134323554,1.4747167039,-0.1220635944 H,0,4.7744177389,-0.9807445928,1.5606903352 H,0,0.4350169295,-0.634444443,-0.3915950049 H,0,2.5420923027,-1.4503359871,0.6582507018 C,0,4.5321496884,0.074389379,1.5590621193 C,0,3.9860101618,2.8970443683,1.3534218004 H,0,1.6251925054,3.4511170885,0.2593658966 H,0,-0.0183199807,1.778486447,-0.5938548981 H,0,4.8064024294,2.6996173785,2.033755261 O,0,5.3964625109,2.3217148632,-0.0593171954 O,0,7.1635663705,0.4505364769,0.2972761872 S,0,5.9007777718,0.9600163093,-0.1323680781 H,0,5.1549855371,0.6284920472,2.2536314506 H,0,3.8925850388,3.9430051212,1.0854427295 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0775 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8245 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5297 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6458 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6094 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3787 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0022 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5121 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4946 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6115 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1581 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.903 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4928 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6885 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.999 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3093 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1831 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9391 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8777 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8333 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 122.9941 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 111.6103 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 124.0104 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 95.857 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 122.11 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 82.0983 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.3427 calculate D2E/DX2 analytically ! ! A27 A(15,11,19) 99.0704 calculate D2E/DX2 analytically ! ! A28 A(11,15,17) 121.9389 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 128.7427 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1547 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9878 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8963 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0632 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.277 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6113 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7722 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3396 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5781 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.5991 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.46 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.519 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8046 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.1772 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1336 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.239 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.9256 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -158.8415 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -174.6559 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 28.4283 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6924 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.9468 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.0975 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.5417 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -22.5875 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 61.8176 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 166.382 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.2176 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -110.3773 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -5.8129 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1719 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9444 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4948 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3889 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,17) -56.6346 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,17) 66.9682 calculate D2E/DX2 analytically ! ! D37 D(19,11,15,17) 179.4838 calculate D2E/DX2 analytically ! ! D38 D(11,15,17,16) -104.305 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 1.183882 0.057024 -0.004911 2 6 0 2.329541 -0.386072 0.565294 3 6 0 3.323544 0.538587 1.105488 4 6 0 3.044332 1.966961 0.997710 5 6 0 1.806428 2.379083 0.345333 6 6 0 0.913432 1.474717 -0.122064 7 1 0 4.774418 -0.980745 1.560690 8 1 0 0.435017 -0.634444 -0.391595 9 1 0 2.542092 -1.450336 0.658251 10 6 0 4.532150 0.074389 1.559062 11 6 0 3.986010 2.897044 1.353422 12 1 0 1.625193 3.451117 0.259366 13 1 0 -0.018320 1.778486 -0.593855 14 1 0 4.806402 2.699617 2.033755 15 8 0 5.396463 2.321715 -0.059317 16 8 0 7.163566 0.450536 0.297276 17 16 0 5.900778 0.960016 -0.132368 18 1 0 5.154986 0.628492 2.253631 19 1 0 3.892585 3.943005 1.085443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458260 1.461111 0.000000 4 C 2.848576 2.496934 1.459394 0.000000 5 C 2.429443 2.822785 2.503379 1.458714 0.000000 6 C 1.448005 2.437286 2.862142 2.457017 1.354171 7 H 4.052162 2.705895 2.149561 3.463974 4.644836 8 H 1.090162 2.136948 3.458446 3.937767 3.391929 9 H 2.134632 1.089255 2.183232 3.470648 3.911978 10 C 3.695566 2.459895 1.371837 2.471952 3.770187 11 C 4.214582 3.760836 2.462246 1.370526 2.456645 12 H 3.432851 3.913275 3.476083 2.182161 1.090639 13 H 2.180728 3.397263 3.948819 3.456652 2.138339 14 H 4.925659 4.220509 2.780396 2.171420 3.457363 15 O 4.783055 4.138630 2.972088 2.603012 3.613223 16 O 6.000233 4.913201 3.925141 4.445024 5.693903 17 S 4.804242 3.879744 2.889987 3.232692 4.359547 18 H 4.604048 3.444265 2.163445 2.797087 4.233085 19 H 4.860740 4.631908 3.451706 2.152203 2.710289 6 7 8 9 10 6 C 0.000000 7 H 4.875260 0.000000 8 H 2.179470 4.770927 0.000000 9 H 3.437638 2.453200 2.491510 0.000000 10 C 4.228737 1.082591 4.592821 2.663940 0.000000 11 C 3.693346 3.962549 5.303400 4.633344 2.882349 12 H 2.135006 5.590390 4.304890 5.002405 4.641325 13 H 1.087670 5.935129 2.463465 4.306829 5.314675 14 H 4.615534 3.710779 6.008935 4.923538 2.681859 15 O 4.562774 3.730630 5.784914 4.784423 2.901148 16 O 6.347359 3.058237 6.850190 5.010154 2.942438 17 S 5.013845 2.810994 5.699478 4.208996 2.349130 18 H 4.934653 1.792942 5.556108 3.700537 1.085072 19 H 4.052884 5.024619 5.923636 5.576240 3.949626 11 12 13 14 15 11 C 0.000000 12 H 2.660341 0.000000 13 H 4.591048 2.495358 0.000000 14 H 1.083916 3.719315 5.570526 0.000000 15 O 2.077549 3.949631 5.468153 2.207246 0.000000 16 O 4.147012 6.299088 7.357789 3.691876 2.598292 17 S 3.102577 4.963836 5.993211 2.985960 1.453923 18 H 2.706143 4.940015 6.016125 2.111733 2.876638 19 H 1.083778 2.462808 4.774972 1.811180 2.490121 16 17 18 19 16 O 0.000000 17 S 1.427865 0.000000 18 H 2.809518 2.521727 0.000000 19 H 4.849522 3.796594 3.734209 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718669 -1.139626 -0.451121 2 6 0 -1.565540 -1.555299 0.124650 3 6 0 -0.584613 -0.606391 0.646380 4 6 0 -0.885395 0.815499 0.513752 5 6 0 -2.130432 1.197361 -0.143448 6 6 0 -3.010545 0.271549 -0.592948 7 1 0 0.889644 -2.095489 1.125719 8 1 0 -3.457726 -1.849003 -0.823989 9 1 0 -1.336896 -2.614437 0.236111 10 6 0 0.631576 -1.044295 1.105792 11 6 0 0.042822 1.765759 0.851034 12 1 0 -2.327868 2.264861 -0.248119 13 1 0 -3.947538 0.552887 -1.068259 14 1 0 0.867222 1.592784 1.533178 15 8 0 1.459377 1.186524 -0.553983 16 8 0 3.254939 -0.651350 -0.167592 17 16 0 1.983934 -0.168560 -0.603778 18 1 0 1.247194 -0.468647 1.789184 19 1 0 -0.066727 2.805265 0.564673 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112680 0.6908580 0.5919447 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 337.3151534815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Method3\lqe_ex3_bb_ts_pm6_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778059176E-02 A.U. after 2 cycles NFock= 1 Conv=0.33D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.70D+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=4.43D-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=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27923 0.28863 Alpha virt. eigenvalues -- 0.29452 0.29987 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055112 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259784 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795515 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142514 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069792 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221130 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823308 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858726 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839415 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543420 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089205 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856676 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845515 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852402 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638793 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633164 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801869 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821422 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.852238 Mulliken charges: 1 1 C -0.055112 2 C -0.259784 3 C 0.204485 4 C -0.142514 5 C -0.069792 6 C -0.221130 7 H 0.176692 8 H 0.141274 9 H 0.160585 10 C -0.543420 11 C -0.089205 12 H 0.143324 13 H 0.154485 14 H 0.147598 15 O -0.638793 16 O -0.633164 17 S 1.198131 18 H 0.178578 19 H 0.147762 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086161 2 C -0.099198 3 C 0.204485 4 C -0.142514 5 C 0.073533 6 C -0.066645 10 C -0.188151 11 C 0.206154 15 O -0.638793 16 O -0.633164 17 S 1.198131 APT charges: 1 1 C 0.118548 2 C -0.407762 3 C 0.488823 4 C -0.430060 5 C 0.039150 6 C -0.438945 7 H 0.227727 8 H 0.172899 9 H 0.183923 10 C -0.885490 11 C 0.039278 12 H 0.161259 13 H 0.201001 14 H 0.129427 15 O -0.536326 16 O -0.835855 17 S 1.399825 18 H 0.186814 19 H 0.185747 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291447 2 C -0.223839 3 C 0.488823 4 C -0.430060 5 C 0.200409 6 C -0.237944 10 C -0.470949 11 C 0.354452 15 O -0.536326 16 O -0.835855 17 S 1.399825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8202 Y= 0.5584 Z= -0.3803 Tot= 2.9000 N-N= 3.373151534815D+02 E-N=-6.031470628744D+02 KE=-3.430472035950D+01 Exact polarizability: 159.958 -11.123 117.258 17.461 0.060 47.188 Approx polarizability: 127.252 -14.940 106.598 18.817 -1.836 37.925 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 --- -351.4932 -1.7465 -0.9218 -0.4240 0.0580 0.4277 Low frequencies --- 1.1175 66.1012 95.9919 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2607190 37.4176489 41.2809100 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 -- -351.4932 66.1012 95.9919 Red. masses -- 7.2529 7.5119 5.8489 Frc consts -- 0.5280 0.0193 0.0318 IR Inten -- 33.3335 3.0366 0.9182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 5 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 7 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 8 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 9 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 10 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 11 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 12 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 13 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 14 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 15 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 16 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 17 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 18 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 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 -- 107.7631 158.3224 218.2727 Red. masses -- 4.9991 13.1330 5.5485 Frc consts -- 0.0342 0.1940 0.1557 IR Inten -- 3.9406 6.9550 38.8072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 0.05 -0.05 0.08 0.02 -0.01 0.06 2 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 0.03 0.05 0.09 3 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 0.05 0.10 -0.06 4 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 -0.09 0.09 0.07 5 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 -0.06 0.03 -0.03 6 6 0.14 0.07 -0.16 0.09 -0.05 0.04 0.03 -0.02 -0.10 7 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 0.18 0.13 -0.37 8 1 -0.11 0.09 0.08 0.00 -0.05 0.16 0.01 -0.05 0.16 9 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 0.03 0.06 0.21 10 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 0.18 0.13 -0.32 11 6 0.07 -0.10 0.12 0.07 -0.03 0.05 -0.18 0.11 0.22 12 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 -0.09 0.02 -0.07 13 1 0.24 0.12 -0.33 0.08 -0.04 0.04 0.08 -0.08 -0.25 14 1 0.06 -0.16 0.12 0.11 -0.06 0.00 -0.12 0.06 0.13 15 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 -0.04 -0.13 0.09 16 8 0.03 0.25 0.04 -0.47 -0.23 0.49 0.04 0.00 0.08 17 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 0.01 -0.13 -0.06 18 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 0.15 0.08 -0.22 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 -- 239.2717 291.7872 303.9813 Red. masses -- 3.7027 10.5468 10.8925 Frc consts -- 0.1249 0.5291 0.5930 IR Inten -- 8.2873 42.1423 109.5573 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 2 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 3 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 4 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 5 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 6 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 7 1 0.00 0.00 -0.16 -0.11 0.08 0.43 -0.03 -0.15 -0.34 8 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 9 1 -0.22 0.00 0.38 0.04 0.00 -0.05 -0.10 -0.03 0.16 10 6 0.00 0.00 -0.08 -0.09 0.06 0.19 0.05 -0.12 -0.18 11 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 12 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 13 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 14 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 0.14 0.14 -0.24 15 8 0.05 0.03 -0.01 0.26 0.00 0.39 0.47 0.19 -0.20 16 8 0.02 -0.06 0.03 0.00 0.31 0.11 0.01 0.22 -0.09 17 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 0.20 18 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 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 -- 348.0399 419.6456 436.5455 Red. masses -- 2.7376 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2897 IR Inten -- 15.5951 4.4517 8.3226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 -0.03 -0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 -0.08 0.07 0.15 5 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 6 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.12 7 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 8 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 9 1 -0.04 -0.03 0.03 0.12 0.06 0.14 0.23 0.04 -0.29 10 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 11 6 0.10 -0.21 0.11 0.13 -0.01 0.09 0.09 -0.01 -0.03 12 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 13 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 14 1 0.06 -0.48 0.10 0.04 -0.28 0.13 0.11 -0.07 -0.06 15 8 0.05 0.04 -0.09 -0.01 0.00 -0.03 0.02 0.01 0.00 16 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 17 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 -0.01 18 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 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 -- 448.2531 489.3898 558.2130 Red. masses -- 2.8237 4.8022 6.7801 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.6063 0.5121 1.3802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 4 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 5 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 6 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 7 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 8 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.05 9 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 10 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 11 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 0.12 0.08 0.09 12 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 13 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 14 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 15 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 16 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 17 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 18 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 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 -- 707.5297 712.6739 747.4735 Red. masses -- 1.4190 1.7308 1.1259 Frc consts -- 0.4185 0.5179 0.3706 IR Inten -- 21.3688 0.6900 7.5377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 2 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 -0.05 -0.01 0.09 -0.07 -0.01 0.16 0.03 0.00 -0.05 4 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 -0.02 0.01 0.05 5 6 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 6 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 7 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 8 1 -0.08 0.01 0.14 0.06 0.01 -0.12 0.05 0.00 -0.09 9 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 10 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 11 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 12 1 -0.17 0.00 0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 13 1 -0.03 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 14 1 -0.41 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 15 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 1 0.02 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 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 -- 813.7911 822.3757 855.4582 Red. masses -- 1.2853 5.2328 2.8851 Frc consts -- 0.5015 2.0851 1.2439 IR Inten -- 51.7350 5.3766 28.5510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 7 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 8 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 9 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 10 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 11 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 12 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 13 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 14 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 15 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 17 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 18 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 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 -- 893.3855 897.8459 945.4724 Red. masses -- 4.4437 1.6022 1.5383 Frc consts -- 2.0896 0.7610 0.8102 IR Inten -- 84.2135 16.4926 6.3031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.03 0.00 -0.07 0.03 0.02 -0.01 2 6 -0.06 -0.12 0.03 0.04 -0.04 -0.11 0.02 0.10 0.03 3 6 0.02 -0.05 0.00 -0.04 -0.01 0.08 -0.03 -0.02 0.02 4 6 -0.04 0.06 0.05 0.03 0.00 -0.06 -0.02 0.00 -0.01 5 6 -0.06 0.09 -0.07 -0.04 0.00 0.07 0.03 -0.04 0.05 6 6 -0.01 0.00 -0.07 -0.04 0.00 0.06 0.04 -0.02 0.00 7 1 0.03 -0.09 0.35 -0.10 -0.02 0.02 0.42 0.05 0.18 8 1 -0.08 0.06 -0.08 -0.20 0.03 0.33 0.02 -0.06 0.18 9 1 0.03 -0.13 -0.33 -0.31 -0.04 0.53 0.08 0.09 -0.02 10 6 0.10 -0.07 0.04 0.02 0.01 0.00 -0.05 -0.11 -0.05 11 6 0.06 0.11 0.02 0.00 0.03 0.00 -0.06 0.04 -0.06 12 1 -0.25 0.07 0.10 0.22 0.00 -0.42 0.10 -0.04 -0.12 13 1 -0.21 -0.10 0.26 0.16 0.01 -0.32 0.01 0.03 0.11 14 1 -0.05 0.10 0.16 -0.08 -0.04 0.08 -0.17 -0.38 0.02 15 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 -0.01 0.02 0.00 16 8 0.19 -0.09 0.06 0.04 -0.02 0.01 0.01 -0.01 0.00 17 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 18 1 -0.14 -0.12 0.31 0.15 -0.07 -0.06 -0.46 0.40 -0.05 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 -- 955.6339 962.5801 985.6927 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0096 1.4706 3.7748 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 7 1 0.30 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 8 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 9 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 10 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 11 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 12 1 -0.21 0.06 0.16 -0.23 -0.03 0.55 -0.13 -0.01 0.28 13 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 14 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 15 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 16 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 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 -- 1040.5452 1058.0220 1106.3664 Red. masses -- 1.3832 1.2669 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5279 19.8428 4.0104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 -0.02 0.00 0.04 0.00 0.00 -0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.03 -0.01 5 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 -0.13 0.05 7 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 -0.05 0.00 -0.05 8 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 -0.07 0.29 -0.03 9 1 -0.07 -0.02 0.07 0.01 0.00 0.01 -0.53 -0.07 -0.28 10 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 0.02 0.01 11 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 0.01 -0.01 0.01 12 1 -0.04 0.01 0.01 -0.03 0.01 0.02 -0.49 -0.18 -0.27 13 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 0.04 -0.34 0.02 14 1 -0.07 0.02 0.10 -0.43 0.16 0.56 0.02 0.05 0.01 15 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 16 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 -0.01 0.00 0.00 17 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 0.06 -0.02 -0.02 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 -- 1166.9194 1178.5570 1194.4464 Red. masses -- 1.3699 11.5598 1.0587 Frc consts -- 1.0991 9.4602 0.8900 IR Inten -- 11.9729 266.7409 1.8174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 3 6 0.02 0.08 0.02 0.01 0.02 0.01 0.01 0.04 0.01 4 6 -0.05 0.06 -0.04 0.00 0.04 0.01 0.03 -0.03 0.01 5 6 0.01 -0.07 0.01 0.00 -0.04 0.00 -0.01 -0.01 -0.01 6 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.18 0.01 0.07 0.03 0.01 0.25 0.02 0.01 0.00 8 1 -0.34 0.45 -0.17 -0.13 0.19 -0.07 -0.36 0.48 -0.18 9 1 0.29 0.02 0.15 0.11 0.02 0.06 0.24 0.08 0.12 10 6 0.01 -0.05 0.00 0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 0.04 -0.05 -0.06 -0.01 0.00 0.00 12 1 -0.28 -0.13 -0.15 -0.18 -0.07 -0.10 0.27 0.05 0.14 13 1 0.13 0.53 0.07 0.05 0.21 0.02 -0.14 -0.63 -0.08 14 1 0.02 0.05 -0.01 -0.19 0.09 0.24 0.00 -0.04 -0.01 15 8 0.00 0.01 0.00 0.11 -0.30 -0.01 0.00 0.00 0.00 16 8 -0.02 0.01 -0.01 0.47 -0.18 0.16 0.00 0.00 0.00 17 16 0.01 -0.01 0.00 -0.29 0.24 -0.07 0.00 0.00 0.00 18 1 -0.04 0.05 -0.01 -0.11 -0.12 0.20 -0.03 0.03 -0.01 19 1 -0.16 -0.07 -0.08 -0.18 -0.02 0.14 0.03 0.01 0.01 34 35 36 A A A Frequencies -- 1271.4423 1301.9247 1322.5863 Red. masses -- 1.3234 1.1476 1.2029 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0054 27.1081 23.0306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 5 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 7 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 8 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 9 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 10 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 11 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 12 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 13 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 14 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 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 -- 1359.6728 1382.1758 1448.0883 Red. masses -- 1.9048 1.9546 6.5212 Frc consts -- 2.0747 2.2000 8.0569 IR Inten -- 7.2016 14.5215 16.7529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 7 1 -0.11 -0.07 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 8 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 9 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 10 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 11 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 12 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 13 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 14 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 15 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 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 -- 1572.7535 1651.1155 1658.8251 Red. masses -- 8.3366 9.6259 9.8552 Frc consts -- 12.1496 15.4614 15.9777 IR Inten -- 140.3242 98.4134 18.0750 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 4 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 5 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 6 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 7 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 8 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 9 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.04 10 6 -0.20 0.14 -0.14 -0.32 0.12 -0.14 0.18 -0.06 0.08 11 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 12 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 13 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 14 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 15 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 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 -- 1734.2797 2707.7553 2709.9303 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0372 4.7355 4.7331 IR Inten -- 48.6744 34.7975 63.6224 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.02 -0.08 0.00 -0.16 0.52 -0.03 8 1 -0.02 0.27 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 9 1 0.04 0.18 0.02 0.00 0.01 0.00 0.01 -0.05 0.01 10 6 -0.02 0.01 -0.01 0.00 0.01 0.01 -0.03 -0.07 -0.04 11 6 0.01 0.02 0.01 -0.05 0.05 -0.05 -0.01 0.01 -0.01 12 1 -0.11 0.14 -0.05 -0.01 0.05 0.00 0.00 0.00 0.00 13 1 -0.09 0.25 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.01 0.59 -0.08 0.49 0.08 -0.01 0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 0.01 -0.07 -0.06 -0.07 0.49 0.40 0.53 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 -- 2743.8975 2746.8370 2756.4946 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5776 50.2014 71.8804 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 8 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 9 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 13 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 14 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 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 -- 2761.2297 2765.5655 2776.0107 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7464 4.8425 4.7895 IR Inten -- 225.1414 209.4188 111.9826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 6 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 7 1 -0.03 0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 8 1 0.13 0.13 0.07 0.22 0.21 0.11 0.08 0.08 0.04 9 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 10 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 11 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 12 1 0.01 -0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 13 1 0.18 -0.05 0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 14 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 19 1 -0.07 0.69 -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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 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 -- 897.315122612.318423048.83424 X 0.99981 0.00228 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): 2.01127 0.69086 0.59194 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.6 (Joules/Mol) 82.76782 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.10 138.11 155.05 227.79 314.05 (Kelvin) 344.26 419.82 437.36 500.75 603.78 628.09 644.94 704.12 803.14 1017.98 1025.38 1075.45 1170.86 1183.21 1230.81 1285.38 1291.80 1360.32 1374.94 1384.94 1418.19 1497.11 1522.26 1591.81 1678.93 1695.68 1718.54 1829.32 1873.18 1902.90 1956.26 1988.64 2083.47 2262.84 2375.58 2386.68 2495.24 3895.85 3898.98 3947.85 3952.08 3965.98 3972.79 3979.03 3994.06 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143071 Thermal correction to Gibbs Free Energy= 0.095804 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.224 99.480 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.867 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 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 0.838 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 0.857322D-44 -44.066856 -101.467686 Total V=0 0.400225D+17 16.602304 38.228218 Vib (Bot) 0.104648D-57 -57.980269 -133.504504 Vib (Bot) 1 0.312171D+01 0.494393 1.138382 Vib (Bot) 2 0.213959D+01 0.330331 0.760616 Vib (Bot) 3 0.190147D+01 0.279089 0.642626 Vib (Bot) 4 0.127758D+01 0.106388 0.244967 Vib (Bot) 5 0.906877D+00 -0.042452 -0.097748 Vib (Bot) 6 0.819762D+00 -0.086312 -0.198741 Vib (Bot) 7 0.654746D+00 -0.183927 -0.423507 Vib (Bot) 8 0.624211D+00 -0.204669 -0.471267 Vib (Bot) 9 0.530783D+00 -0.275083 -0.633401 Vib (Bot) 10 0.418536D+00 -0.378267 -0.870991 Vib (Bot) 11 0.397085D+00 -0.401117 -0.923606 Vib (Bot) 12 0.383110D+00 -0.416677 -0.959434 Vib (Bot) 13 0.338982D+00 -0.469824 -1.081809 Vib (Bot) 14 0.278913D+00 -0.554531 -1.276856 Vib (V=0) 0.488530D+03 2.688891 6.191401 Vib (V=0) 1 0.366150D+01 0.563659 1.297874 Vib (V=0) 2 0.269724D+01 0.430919 0.992229 Vib (V=0) 3 0.246611D+01 0.392012 0.902641 Vib (V=0) 4 0.187194D+01 0.272291 0.626973 Vib (V=0) 5 0.153558D+01 0.186272 0.428908 Vib (V=0) 6 0.146021D+01 0.164416 0.378582 Vib (V=0) 7 0.132383D+01 0.121832 0.280528 Vib (V=0) 8 0.129977D+01 0.113868 0.262191 Vib (V=0) 9 0.122920D+01 0.089622 0.206363 Vib (V=0) 10 0.115205D+01 0.061472 0.141545 Vib (V=0) 11 0.113850D+01 0.056331 0.129707 Vib (V=0) 12 0.112990D+01 0.053040 0.122129 Vib (V=0) 13 0.110408D+01 0.042999 0.099009 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956971D+06 5.980899 13.771529 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000130 0.000000626 -0.000000965 2 6 0.000000854 0.000000133 0.000000188 3 6 -0.000002390 0.000000903 -0.000002121 4 6 -0.000003883 -0.000004057 0.000002650 5 6 0.000000953 0.000000221 0.000000252 6 6 -0.000000280 -0.000000833 -0.000000093 7 1 -0.000000301 -0.000000484 -0.000000629 8 1 -0.000000099 0.000000041 0.000000140 9 1 -0.000000466 -0.000000013 0.000001022 10 6 0.000002163 0.000000024 0.000000458 11 6 0.000000067 0.000003981 0.000004521 12 1 -0.000000057 0.000000000 0.000000332 13 1 0.000000072 -0.000000057 -0.000000169 14 1 -0.000000054 -0.000000959 -0.000000052 15 8 0.000000600 0.000003498 -0.000001150 16 8 0.000000282 -0.000000206 0.000000770 17 16 0.000002823 -0.000002815 -0.000003276 18 1 -0.000001062 -0.000000195 0.000001390 19 1 0.000000909 0.000000192 -0.000003269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004521 RMS 0.000001642 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 0.000007199 RMS 0.000001738 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 --- -0.04911 0.00557 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04257 Eigenvalues --- 0.04717 0.06361 0.07157 0.08028 0.08477 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11379 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20324 0.24757 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27406 0.27553 0.27990 0.28044 Eigenvalues --- 0.31125 0.40350 0.41657 0.43523 0.45662 Eigenvalues --- 0.49731 0.64046 0.64521 0.67275 0.71105 Eigenvalues --- 0.96916 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 R18 1 -0.74606 0.32289 0.27505 -0.21032 0.16774 D28 A29 R7 R6 R9 1 -0.16639 -0.15389 0.12884 -0.11363 0.11280 Angle between quadratic step and forces= 70.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75785 0.00000 0.00000 -0.00001 -0.00001 2.75785 R7 2.59240 0.00000 0.00000 0.00001 0.00001 2.59240 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58992 0.00001 0.00000 0.00001 0.00001 2.58993 R10 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R14 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92600 0.00000 0.00000 0.00002 0.00002 3.92602 R17 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.74752 0.00000 0.00000 0.00001 0.00001 2.74753 R19 2.69827 0.00000 0.00000 0.00000 0.00000 2.69828 A1 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A9 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 0.00000 0.00000 0.00000 0.00000 2.11016 A12 2.10300 0.00000 0.00000 -0.00001 -0.00001 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12639 0.00000 0.00000 -0.00001 -0.00001 2.12638 A20 2.14665 0.00000 0.00000 -0.00001 -0.00001 2.14664 A21 1.94797 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.16439 0.00000 0.00000 -0.00001 -0.00001 2.16438 A23 1.67302 0.00001 0.00000 0.00003 0.00003 1.67305 A24 2.13122 0.00000 0.00000 -0.00001 -0.00001 2.13122 A25 1.43289 0.00000 0.00000 0.00000 0.00000 1.43289 A26 1.97820 0.00000 0.00000 0.00002 0.00002 1.97823 A27 1.72910 -0.00001 0.00000 -0.00008 -0.00008 1.72903 A28 2.12824 0.00001 0.00000 0.00000 0.00000 2.12823 A29 2.24698 0.00000 0.00000 -0.00002 -0.00002 2.24697 D1 0.02015 0.00000 0.00000 -0.00003 -0.00003 0.02013 D2 3.14138 0.00000 0.00000 -0.00004 -0.00004 3.14134 D3 -3.12233 0.00000 0.00000 -0.00001 -0.00001 -3.12234 D4 -0.00110 0.00000 0.00000 -0.00002 -0.00002 -0.00113 D5 -0.00483 0.00000 0.00000 -0.00001 -0.00001 -0.00484 D6 3.13481 0.00000 0.00000 0.00000 0.00000 3.13481 D7 3.13762 0.00000 0.00000 -0.00003 -0.00003 3.13759 D8 -0.00593 0.00000 0.00000 -0.00002 -0.00002 -0.00595 D9 -0.01009 0.00000 0.00000 0.00005 0.00005 -0.01004 D10 -3.02988 0.00000 0.00000 0.00005 0.00005 -3.02983 D11 -3.13217 0.00000 0.00000 0.00006 0.00006 -3.13211 D12 0.13123 0.00000 0.00000 0.00006 0.00006 0.13130 D13 -0.01404 0.00000 0.00000 -0.00003 -0.00003 -0.01407 D14 -3.02251 0.00000 0.00000 0.00002 0.00002 -3.02249 D15 3.00430 0.00000 0.00000 -0.00003 -0.00003 3.00427 D16 -0.00417 0.00000 0.00000 0.00002 0.00002 -0.00415 D17 -0.03361 0.00000 0.00000 0.00002 0.00002 -0.03359 D18 -2.77231 0.00000 0.00000 0.00005 0.00005 -2.77225 D19 -3.04832 0.00000 0.00000 0.00002 0.00002 -3.04830 D20 0.49617 0.00000 0.00000 0.00006 0.00006 0.49622 D21 0.02954 0.00000 0.00000 -0.00001 -0.00001 0.02953 D22 -3.12321 0.00000 0.00000 -0.00001 -0.00001 -3.12322 D23 3.03858 0.00000 0.00000 -0.00006 -0.00006 3.03852 D24 -0.11417 0.00000 0.00000 -0.00006 -0.00006 -0.11423 D25 -0.39423 0.00000 0.00000 -0.00005 -0.00005 -0.39428 D26 1.07892 0.00000 0.00000 -0.00003 -0.00003 1.07889 D27 2.90391 0.00000 0.00000 -0.00011 -0.00011 2.90380 D28 2.88359 0.00000 0.00000 0.00000 0.00000 2.88359 D29 -1.92645 0.00000 0.00000 0.00002 0.00002 -1.92643 D30 -0.10145 0.00000 0.00000 -0.00006 -0.00006 -0.10151 D31 -0.02045 0.00000 0.00000 0.00003 0.00003 -0.02043 D32 3.12317 0.00000 0.00000 0.00002 0.00002 3.12319 D33 3.13277 0.00000 0.00000 0.00003 0.00003 3.13280 D34 -0.00679 0.00000 0.00000 0.00002 0.00002 -0.00677 D35 -0.98846 0.00000 0.00000 0.00001 0.00001 -0.98845 D36 1.16881 0.00000 0.00000 -0.00001 -0.00001 1.16881 D37 3.13258 0.00000 0.00000 0.00002 0.00002 3.13261 D38 -1.82047 0.00000 0.00000 0.00005 0.00005 -1.82042 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000153 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-7.076747D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0775 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0838 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4539 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8245 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5297 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0022 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5121 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4946 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6115 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1581 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.903 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4928 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.999 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3093 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1831 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9391 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8777 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8333 -DE/DX = 0.0 ! ! A20 A(3,10,18) 122.9941 -DE/DX = 0.0 ! ! A21 A(7,10,18) 111.6103 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.0104 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.857 -DE/DX = 0.0 ! ! A24 A(4,11,19) 122.11 -DE/DX = 0.0 ! ! A25 A(14,11,15) 82.0983 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3427 -DE/DX = 0.0 ! ! A27 A(15,11,19) 99.0704 -DE/DX = 0.0 ! ! A28 A(11,15,17) 121.9389 -DE/DX = 0.0 ! ! A29 A(15,17,16) 128.7427 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1547 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9878 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8963 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0632 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.277 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6113 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7722 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3396 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5781 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5991 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.46 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.519 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8046 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1772 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1336 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.239 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9256 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -158.8415 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6559 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 28.4283 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6924 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9468 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0975 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5417 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5875 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 61.8176 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 166.382 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2176 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -110.3773 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -5.8129 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1719 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9444 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4948 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3889 -DE/DX = 0.0 ! ! D35 D(4,11,15,17) -56.6346 -DE/DX = 0.0 ! ! D36 D(14,11,15,17) 66.9682 -DE/DX = 0.0 ! ! D37 D(19,11,15,17) 179.4838 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 11:56:43 2017.