Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4820. 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 23-Jan-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.73888 -1.10458 -0.46838 C -1.59713 -1.55051 0.10799 C -0.5988 -0.62769 0.64389 C -0.8697 0.79963 0.52469 C -2.10104 1.21532 -0.13412 C -2.99982 0.31329 -0.59689 H 0.84729 -2.14982 1.10465 H -3.49084 -1.79444 -0.8516 H -1.39134 -2.61519 0.20956 C 0.60402 -1.09607 1.10611 C 0.08249 1.72729 0.87274 H -2.2752 2.28771 -0.22926 H -3.92841 0.62016 -1.07242 H 0.88214 1.53405 1.57936 O 1.45322 1.19501 -0.51415 S 1.98705 -0.15547 -0.61508 O 3.25274 -0.656 -0.18843 H -0.00772 2.77231 0.59854 H 1.23677 -0.53944 1.78691 Add virtual bond connecting atoms O15 and C11 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3545 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4474 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4613 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4577 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3711 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4571 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3742 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0815 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0834 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0213 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0842 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4557 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4264 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8146 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5154 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.67 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6015 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3854 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.003 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4773 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4801 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6757 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2539 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.7652 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4973 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6754 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0606 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2603 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1503 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9829 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8667 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.9887 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 123.2794 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.7214 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.757 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 96.7966 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 121.9375 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 84.2673 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.4464 calculate D2E/DX2 analytically ! ! A27 A(15,11,18) 97.858 calculate D2E/DX2 analytically ! ! A28 A(11,15,16) 122.7224 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 129.0671 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1802 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9948 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8871 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0726 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2616 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6466 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8033 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2886 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5749 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.7364 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4391 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.3994 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.875 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -172.9368 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1995 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.1377 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.9347 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -159.6692 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -173.8042 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 27.4613 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.8065 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.8854 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 173.8904 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.8014 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -24.7023 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 62.9286 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.6109 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 163.414 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -108.9551 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.2728 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.2573 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.8382 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4635 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.4411 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) -57.104 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) 66.294 calculate D2E/DX2 analytically ! ! D37 D(18,11,15,16) 179.2378 calculate D2E/DX2 analytically ! ! D38 D(11,15,16,17) -103.1175 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 -2.738878 -1.104577 -0.468376 2 6 0 -1.597126 -1.550513 0.107989 3 6 0 -0.598801 -0.627690 0.643886 4 6 0 -0.869702 0.799631 0.524687 5 6 0 -2.101037 1.215323 -0.134119 6 6 0 -2.999823 0.313288 -0.596888 7 1 0 0.847292 -2.149824 1.104648 8 1 0 -3.490838 -1.794443 -0.851598 9 1 0 -1.391335 -2.615192 0.209564 10 6 0 0.604017 -1.096070 1.106112 11 6 0 0.082485 1.727291 0.872735 12 1 0 -2.275201 2.287712 -0.229259 13 1 0 -3.928411 0.620163 -1.072420 14 1 0 0.882140 1.534053 1.579361 15 8 0 1.453220 1.195011 -0.514153 16 16 0 1.987052 -0.155473 -0.615077 17 8 0 3.252737 -0.655995 -0.188431 18 1 0 -0.007715 2.772309 0.598540 19 1 0 1.236771 -0.539439 1.786906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354494 0.000000 3 C 2.458552 1.461315 0.000000 4 C 2.847104 2.495187 1.457683 0.000000 5 C 2.429095 2.821771 2.501740 1.457056 0.000000 6 C 1.447394 2.436835 2.861794 2.455988 1.354857 7 H 4.053093 2.706969 2.149507 3.461749 4.642349 8 H 1.090054 2.136926 3.458564 3.936208 3.391904 9 H 2.134814 1.089132 2.183325 3.468778 3.910836 10 C 3.695136 2.459227 1.371059 2.470543 3.768027 11 C 4.216414 3.761639 2.462206 1.374173 2.458380 12 H 3.432171 3.912224 3.474517 2.181341 1.090597 13 H 2.180501 3.397071 3.948309 3.455237 2.138672 14 H 4.926192 4.222114 2.782343 2.172709 3.454989 15 O 4.781620 4.150852 2.978940 2.575166 3.574574 16 S 4.822524 3.913476 2.914552 3.220610 4.338534 17 O 6.014902 4.940567 3.940545 4.429660 5.671656 18 H 4.860844 4.631809 3.451294 2.154051 2.709795 19 H 4.605590 3.445578 2.164164 2.797058 4.232079 6 7 8 9 10 6 C 0.000000 7 H 4.874673 0.000000 8 H 2.179106 4.772061 0.000000 9 H 3.437091 2.455442 2.491507 0.000000 10 C 4.227784 1.081472 4.592188 2.663261 0.000000 11 C 3.695919 3.958628 5.305146 4.633476 2.880595 12 H 2.135083 5.587575 4.304540 5.001225 4.639299 13 H 1.087464 5.934627 2.463850 4.306711 5.313602 14 H 4.614755 3.714501 6.009275 4.925573 2.686794 15 O 4.540250 3.765048 5.787436 4.809668 2.931801 16 S 5.008891 2.869485 5.722713 4.259548 2.400000 17 O 6.340414 3.112835 6.871074 5.056111 2.980809 18 H 4.053214 5.021412 5.923704 5.575919 3.949203 19 H 4.935417 1.791790 5.557610 3.701851 1.083373 11 12 13 14 15 11 C 0.000000 12 H 2.662169 0.000000 13 H 4.593109 2.494944 0.000000 14 H 1.084486 3.715900 5.568531 0.000000 15 O 2.021310 3.895675 5.440962 2.196334 0.000000 16 S 3.063619 4.927962 5.983601 2.981759 1.455668 17 O 4.105682 6.263001 7.347034 3.679827 2.602034 18 H 1.084150 2.462027 4.774484 1.813044 2.420803 19 H 2.702989 4.938790 6.016604 2.113813 2.889643 16 17 18 19 16 S 0.000000 17 O 1.426362 0.000000 18 H 3.744846 4.796159 0.000000 19 H 2.545560 2.824829 3.732109 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 -2.738878 -1.104577 -0.468376 2 6 0 -1.597126 -1.550513 0.107989 3 6 0 -0.598801 -0.627690 0.643886 4 6 0 -0.869702 0.799631 0.524687 5 6 0 -2.101037 1.215323 -0.134119 6 6 0 -2.999823 0.313288 -0.596888 7 1 0 0.847292 -2.149824 1.104648 8 1 0 -3.490838 -1.794443 -0.851598 9 1 0 -1.391335 -2.615192 0.209564 10 6 0 0.604017 -1.096070 1.106112 11 6 0 0.082485 1.727291 0.872735 12 1 0 -2.275201 2.287712 -0.229259 13 1 0 -3.928411 0.620163 -1.072420 14 1 0 0.882140 1.534053 1.579361 15 8 0 1.453220 1.195011 -0.514153 16 16 0 1.987052 -0.155473 -0.615077 17 8 0 3.252737 -0.655995 -0.188431 18 1 0 -0.007715 2.772309 0.598540 19 1 0 1.236771 -0.539439 1.786906 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0081930 0.6905452 0.5925052 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 337.3621437718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.355076635481E-02 A.U. after 22 cycles NFock= 21 Conv=0.76D-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=5.68D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.33D-04 Max=5.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.85D-05 Max=2.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.69D-06 Max=9.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.41D-06 Max=2.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.57D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.30D-08 Max=3.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=4.88D-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 -- -1.17075 -1.10102 -1.08319 -1.01686 -0.99055 Alpha occ. eigenvalues -- -0.90416 -0.84744 -0.77464 -0.74968 -0.71697 Alpha occ. eigenvalues -- -0.63554 -0.61231 -0.59217 -0.56449 -0.54652 Alpha occ. eigenvalues -- -0.54129 -0.52967 -0.51858 -0.51231 -0.49637 Alpha occ. eigenvalues -- -0.48111 -0.45674 -0.44685 -0.43493 -0.42959 Alpha occ. eigenvalues -- -0.39967 -0.37832 -0.34486 -0.31108 Alpha virt. eigenvalues -- -0.03554 -0.01664 0.02087 0.03138 0.04137 Alpha virt. eigenvalues -- 0.08939 0.10037 0.14062 0.14204 0.15855 Alpha virt. eigenvalues -- 0.16753 0.18117 0.18689 0.19131 0.20474 Alpha virt. eigenvalues -- 0.20645 0.21031 0.21167 0.21412 0.22140 Alpha virt. eigenvalues -- 0.22304 0.22448 0.23665 0.27633 0.28587 Alpha virt. eigenvalues -- 0.29140 0.29737 0.32818 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.056318 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259292 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795701 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155046 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.066702 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.224075 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.824742 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859382 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840077 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543824 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.076649 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857912 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846059 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854718 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.628952 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808924 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624714 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852997 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823914 Mulliken charges: 1 1 C -0.056318 2 C -0.259292 3 C 0.204299 4 C -0.155046 5 C -0.066702 6 C -0.224075 7 H 0.175258 8 H 0.140618 9 H 0.159923 10 C -0.543824 11 C -0.076649 12 H 0.142088 13 H 0.153941 14 H 0.145282 15 O -0.628952 16 S 1.191076 17 O -0.624714 18 H 0.147003 19 H 0.176086 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084300 2 C -0.099369 3 C 0.204299 4 C -0.155046 5 C 0.075386 6 C -0.070134 10 C -0.192480 11 C 0.215635 15 O -0.628952 16 S 1.191076 17 O -0.624714 APT charges: 1 1 C -0.056318 2 C -0.259292 3 C 0.204299 4 C -0.155046 5 C -0.066702 6 C -0.224075 7 H 0.175258 8 H 0.140618 9 H 0.159923 10 C -0.543824 11 C -0.076649 12 H 0.142088 13 H 0.153941 14 H 0.145282 15 O -0.628952 16 S 1.191076 17 O -0.624714 18 H 0.147003 19 H 0.176086 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084300 2 C -0.099369 3 C 0.204299 4 C -0.155046 5 C 0.075386 6 C -0.070134 10 C -0.192480 11 C 0.215635 15 O -0.628952 16 S 1.191076 17 O -0.624714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5080 Y= 0.6866 Z= -0.5154 Tot= 2.6509 N-N= 3.373621437718D+02 E-N=-6.032439454339D+02 KE=-3.431213940465D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 128.336 -15.524 106.790 18.143 -1.688 38.453 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 0.000036952 0.000026855 -0.000000059 2 6 -0.000018026 -0.000006603 -0.000010372 3 6 -0.000036977 -0.000025515 0.000003781 4 6 -0.000063724 -0.000031427 -0.000003312 5 6 0.000001165 -0.000002387 -0.000011812 6 6 0.000020988 -0.000016042 0.000026015 7 1 -0.000031032 0.000023352 -0.000004481 8 1 -0.000007348 0.000003692 0.000002769 9 1 -0.000003369 0.000017356 0.000009918 10 6 0.001880173 0.001216220 -0.002309995 11 6 -0.000226237 0.000108383 0.000316507 12 1 0.000007952 -0.000010491 0.000009442 13 1 0.000002272 -0.000008069 -0.000006761 14 1 -0.000021307 -0.000025746 0.000014144 15 8 0.000242318 -0.000033909 -0.000294128 16 16 -0.001831559 -0.001284621 0.002288462 17 8 0.000037152 -0.000013927 0.000004271 18 1 0.000007871 0.000048815 -0.000043798 19 1 0.000002735 0.000014063 0.000009410 ------------------------------------------------------------------- Cartesian Forces: Max 0.002309995 RMS 0.000605861 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 0.008678403 RMS 0.001713887 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 --- -0.06965 0.00663 0.00801 0.00883 0.01109 Eigenvalues --- 0.01666 0.01981 0.02270 0.02287 0.02424 Eigenvalues --- 0.02538 0.02791 0.03046 0.03277 0.04193 Eigenvalues --- 0.04906 0.06392 0.07005 0.07912 0.08402 Eigenvalues --- 0.10276 0.10691 0.10864 0.10947 0.11171 Eigenvalues --- 0.11209 0.14149 0.14827 0.15005 0.16469 Eigenvalues --- 0.19776 0.23825 0.25886 0.26247 0.26382 Eigenvalues --- 0.26694 0.27400 0.27506 0.27917 0.28054 Eigenvalues --- 0.29540 0.40423 0.41501 0.42659 0.45437 Eigenvalues --- 0.49610 0.62079 0.63920 0.67255 0.70834 Eigenvalues --- 0.86136 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 D25 1 -0.72190 0.31575 0.26589 0.19809 -0.19685 A29 D28 R7 R9 R6 1 -0.16188 -0.15037 0.14534 0.13094 -0.12876 RFO step: Lambda0=3.900024442D-04 Lambda=-7.58738507D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02280132 RMS(Int)= 0.00024120 Iteration 2 RMS(Cart)= 0.00032119 RMS(Int)= 0.00009671 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55962 0.00019 0.00000 -0.00054 -0.00054 2.55908 R2 2.73518 0.00035 0.00000 0.00128 0.00128 2.73645 R3 2.05990 0.00000 0.00000 0.00021 0.00021 2.06011 R4 2.76148 -0.00016 0.00000 -0.00028 -0.00028 2.76121 R5 2.05816 -0.00002 0.00000 0.00025 0.00025 2.05842 R6 2.75462 -0.00144 0.00000 0.00351 0.00351 2.75813 R7 2.59093 0.00042 0.00000 0.00138 0.00138 2.59231 R8 2.75344 -0.00025 0.00000 0.00347 0.00347 2.75691 R9 2.59681 -0.00147 0.00000 -0.00753 -0.00753 2.58928 R10 2.56031 0.00014 0.00000 -0.00144 -0.00144 2.55887 R11 2.06093 -0.00001 0.00000 0.00009 0.00009 2.06102 R12 2.05501 0.00000 0.00000 0.00042 0.00042 2.05543 R13 2.04369 -0.00003 0.00000 0.00205 0.00205 2.04573 R14 2.04728 0.00001 0.00000 0.00326 0.00326 2.05053 R15 2.04938 0.00000 0.00000 -0.00132 -0.00132 2.04807 R16 3.81972 -0.00207 0.00000 0.10904 0.10904 3.92876 R17 2.04875 0.00006 0.00000 -0.00093 -0.00093 2.04781 R18 2.75081 0.00039 0.00000 -0.00387 -0.00387 2.74694 R19 2.69543 0.00004 0.00000 0.00289 0.00289 2.69833 A1 2.10861 0.00007 0.00000 0.00016 0.00016 2.10877 A2 2.12084 -0.00003 0.00000 0.00030 0.00030 2.12114 A3 2.05373 -0.00004 0.00000 -0.00046 -0.00046 2.05327 A4 2.12235 -0.00044 0.00000 0.00022 0.00022 2.12256 A5 2.11858 0.00024 0.00000 -0.00011 -0.00011 2.11847 A6 2.04209 0.00021 0.00000 -0.00010 -0.00010 2.04198 A7 2.05037 0.00023 0.00000 0.00060 0.00060 2.05097 A8 2.10277 0.00157 0.00000 0.00010 0.00010 2.10287 A9 2.12364 -0.00191 0.00000 -0.00103 -0.00104 2.12260 A10 2.06392 0.00073 0.00000 -0.00185 -0.00185 2.06207 A11 2.10775 -0.00409 0.00000 0.00269 0.00269 2.11044 A12 2.10308 0.00326 0.00000 -0.00030 -0.00031 2.10277 A13 2.12364 -0.00062 0.00000 0.00031 0.00031 2.12394 A14 2.04309 0.00030 0.00000 -0.00121 -0.00121 2.04188 A15 2.11639 0.00032 0.00000 0.00091 0.00091 2.11730 A16 2.09702 0.00001 0.00000 0.00061 0.00061 2.09763 A17 2.05919 -0.00001 0.00000 -0.00083 -0.00083 2.05836 A18 2.12697 0.00000 0.00000 0.00023 0.00023 2.12720 A19 2.12910 -0.00003 0.00000 -0.00245 -0.00258 2.12652 A20 2.15163 0.00000 0.00000 -0.00484 -0.00497 2.14666 A21 1.94991 0.00002 0.00000 -0.00173 -0.00187 1.94803 A22 2.15997 -0.00041 0.00000 0.00506 0.00450 2.16447 A23 1.68942 -0.00670 0.00000 -0.01812 -0.01803 1.67139 A24 2.12821 0.00089 0.00000 0.00332 0.00316 2.13137 A25 1.47074 0.00011 0.00000 -0.03801 -0.03793 1.43281 A26 1.98001 -0.00013 0.00000 -0.00145 -0.00154 1.97847 A27 1.70794 0.00524 0.00000 0.01950 0.01952 1.72746 A28 2.14191 -0.00868 0.00000 -0.01351 -0.01351 2.12840 A29 2.25265 0.00001 0.00000 -0.00551 -0.00551 2.24713 D1 0.02060 0.00034 0.00000 -0.00042 -0.00042 0.02018 D2 3.14150 0.00065 0.00000 -0.00013 -0.00013 3.14137 D3 -3.12217 -0.00007 0.00000 -0.00016 -0.00016 -3.12233 D4 -0.00127 0.00025 0.00000 0.00013 0.00013 -0.00114 D5 -0.00457 -0.00027 0.00000 -0.00040 -0.00040 -0.00497 D6 3.13542 -0.00033 0.00000 -0.00074 -0.00074 3.13468 D7 3.13816 0.00012 0.00000 -0.00066 -0.00066 3.13750 D8 -0.00504 0.00006 0.00000 -0.00099 -0.00099 -0.00603 D9 -0.01003 0.00020 0.00000 0.00026 0.00026 -0.00977 D10 -3.03227 0.00137 0.00000 0.00340 0.00340 -3.02887 D11 -3.13180 -0.00010 0.00000 -0.00001 -0.00001 -3.13181 D12 0.12914 0.00107 0.00000 0.00313 0.00313 0.13228 D13 -0.01527 -0.00080 0.00000 0.00068 0.00068 -0.01459 D14 -3.01832 -0.00021 0.00000 -0.00370 -0.00370 -3.02202 D15 3.00545 -0.00173 0.00000 -0.00241 -0.00241 3.00304 D16 0.00240 -0.00114 0.00000 -0.00679 -0.00679 -0.00439 D17 -0.01631 -0.00054 0.00000 -0.01658 -0.01656 -0.03287 D18 -2.78675 -0.00052 0.00000 0.01453 0.01451 -2.77225 D19 -3.03346 0.00052 0.00000 -0.01342 -0.01340 -3.04686 D20 0.47929 0.00053 0.00000 0.01768 0.01766 0.49695 D21 0.03153 0.00090 0.00000 -0.00153 -0.00153 0.03000 D22 -3.12214 0.00059 0.00000 -0.00076 -0.00076 -3.12290 D23 3.03496 -0.00030 0.00000 0.00308 0.00308 3.03804 D24 -0.11871 -0.00061 0.00000 0.00385 0.00385 -0.11486 D25 -0.43114 -0.00036 0.00000 0.03673 0.03677 -0.39436 D26 1.09831 -0.00472 0.00000 -0.02069 -0.02071 1.07760 D27 2.90791 -0.00263 0.00000 -0.00834 -0.00836 2.89955 D28 2.85211 0.00046 0.00000 0.03236 0.03240 2.88452 D29 -1.90163 -0.00389 0.00000 -0.02505 -0.02508 -1.92670 D30 -0.09203 -0.00180 0.00000 -0.01271 -0.01273 -0.10476 D31 -0.02194 -0.00036 0.00000 0.00137 0.00137 -0.02057 D32 3.12132 -0.00029 0.00000 0.00172 0.00172 3.12304 D33 3.13223 -0.00004 0.00000 0.00059 0.00059 3.13281 D34 -0.00770 0.00003 0.00000 0.00094 0.00094 -0.00676 D35 -0.99665 0.00036 0.00000 0.00735 0.00696 -0.98970 D36 1.15705 0.00023 0.00000 0.01030 0.01077 1.16782 D37 3.12829 -0.00016 0.00000 0.00377 0.00370 3.13199 D38 -1.79974 -0.00002 0.00000 -0.02007 -0.02007 -1.81981 Item Value Threshold Converged? Maximum Force 0.008678 0.000450 NO RMS Force 0.001714 0.000300 NO Maximum Displacement 0.092070 0.001800 NO RMS Displacement 0.022949 0.001200 NO Predicted change in Energy=-1.886916D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.732371 -1.103817 -0.472654 2 6 0 -1.586305 -1.544540 0.098463 3 6 0 -0.593750 -0.617835 0.637968 4 6 0 -0.875149 0.810154 0.528804 5 6 0 -2.113461 1.219602 -0.124882 6 6 0 -3.004838 0.313404 -0.591605 7 1 0 0.860077 -2.134474 1.092758 8 1 0 -3.480116 -1.796800 -0.858799 9 1 0 -1.372228 -2.608389 0.192794 10 6 0 0.615709 -1.079860 1.091348 11 6 0 0.064788 1.742057 0.883062 12 1 0 -2.296211 2.291277 -0.212151 13 1 0 -3.936840 0.615197 -1.064206 14 1 0 0.885613 1.546975 1.563347 15 8 0 1.475732 1.163030 -0.529825 16 16 0 1.981632 -0.197976 -0.598687 17 8 0 3.245138 -0.704716 -0.167821 18 1 0 -0.028421 2.786761 0.610631 19 1 0 1.237847 -0.524484 1.785562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354208 0.000000 3 C 2.458325 1.461169 0.000000 4 C 2.848768 2.497102 1.459539 0.000000 5 C 2.429459 2.822811 2.503525 1.458894 0.000000 6 C 1.448069 2.437291 2.862237 2.457164 1.354097 7 H 4.051968 2.705813 2.149567 3.464085 4.644825 8 H 1.090164 2.136939 3.458523 3.937958 3.391912 9 H 2.134607 1.089266 2.183235 3.470796 3.912015 10 C 3.695445 2.459799 1.371791 2.472097 3.770293 11 C 4.214387 3.760774 2.462282 1.370191 2.456355 12 H 3.432894 3.913304 3.476206 2.182237 1.090643 13 H 2.180754 3.397246 3.948925 3.456825 2.138304 14 H 4.925628 4.220631 2.780511 2.171052 3.457129 15 O 4.780167 4.135426 2.969507 2.602279 3.612408 16 S 4.801902 3.876781 2.887592 3.232454 4.359336 17 O 5.998568 4.911115 3.923507 4.444871 5.693807 18 H 4.860190 4.631359 3.451320 2.151887 2.710048 19 H 4.604106 3.444220 2.163431 2.797401 4.233545 6 7 8 9 10 6 C 0.000000 7 H 4.875116 0.000000 8 H 2.179506 4.770731 0.000000 9 H 3.437670 2.453103 2.491529 0.000000 10 C 4.228697 1.082556 4.592696 2.663774 0.000000 11 C 3.693006 3.962821 5.303200 4.633343 2.882727 12 H 2.134975 5.590368 4.304900 5.002445 4.641439 13 H 1.087684 5.934946 2.463436 4.306830 5.314633 14 H 4.615315 3.711492 6.008929 4.923750 2.682516 15 O 4.560832 3.726303 5.781804 4.780864 2.897999 16 S 5.012629 2.805156 5.696893 4.205344 2.345141 17 O 6.346524 3.053159 6.848295 5.007403 2.939411 18 H 4.052397 5.023985 5.923045 5.575665 3.949272 19 H 4.934912 1.792973 5.556133 3.700278 1.085095 11 12 13 14 15 11 C 0.000000 12 H 2.659972 0.000000 13 H 4.590718 2.495377 0.000000 14 H 1.083790 3.718923 5.570305 0.000000 15 O 2.079011 3.949863 5.466408 2.208399 0.000000 16 S 3.103804 4.964447 5.992184 2.986721 1.453621 17 O 4.147974 6.299563 7.357071 3.692481 2.598138 18 H 1.083657 2.462792 4.774569 1.811131 2.489903 19 H 2.706988 4.940540 6.016430 2.112911 2.874946 16 17 18 19 16 S 0.000000 17 O 1.427894 0.000000 18 H 3.796237 4.848978 0.000000 19 H 2.518823 2.806672 3.734734 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 -2.716992 -1.141501 -0.450006 2 6 0 -1.563341 -1.555560 0.125777 3 6 0 -0.583281 -0.605322 0.646876 4 6 0 -0.885802 0.816317 0.513928 5 6 0 -2.131412 1.196343 -0.143649 6 6 0 -3.010446 0.269336 -0.592578 7 1 0 0.893597 -2.092527 1.124048 8 1 0 -3.455355 -1.851865 -0.822378 9 1 0 -1.333501 -2.614390 0.237814 10 6 0 0.633808 -1.041775 1.105150 11 6 0 0.041162 1.767799 0.849849 12 1 0 -2.330028 2.263577 -0.248837 13 1 0 -3.947804 0.549319 -1.068001 14 1 0 0.866250 1.596444 1.531367 15 8 0 1.457326 1.185246 -0.556352 16 16 0 1.982951 -0.169207 -0.603102 17 8 0 3.254687 -0.649962 -0.166703 18 1 0 -0.067935 2.806194 0.559770 19 1 0 1.249270 -0.465525 1.788212 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0119124 0.6912634 0.5922237 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 337.3531154413 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\xs3015\Desktop\DE3\diels-alder\TS-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.010911 -0.000184 -0.004494 Ang= 1.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372574237213E-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 -0.000046791 0.000066744 -0.000024117 2 6 0.000075255 0.000024243 0.000060947 3 6 -0.000301381 0.000111696 -0.000034641 4 6 -0.000320573 -0.000304373 -0.000136103 5 6 0.000087505 0.000004818 0.000077312 6 6 -0.000031889 -0.000084175 -0.000016242 7 1 -0.000052870 -0.000082560 0.000093576 8 1 0.000000666 -0.000000652 -0.000000491 9 1 -0.000002213 0.000000935 -0.000000322 10 6 0.000168131 -0.000052066 0.000002961 11 6 0.000351697 0.000072238 -0.000154702 12 1 -0.000000762 -0.000001231 -0.000000683 13 1 0.000003456 -0.000000088 -0.000001515 14 1 0.000035078 0.000008421 0.000060331 15 8 -0.000070672 0.000325514 0.000048784 16 16 0.000146060 -0.000173958 -0.000223153 17 8 0.000070955 -0.000015439 0.000024461 18 1 -0.000072404 0.000098663 0.000102314 19 1 -0.000039247 0.000001273 0.000121283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351697 RMS 0.000120460 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 0.000650822 RMS 0.000160612 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 --- -0.07167 0.00663 0.00800 0.00883 0.01109 Eigenvalues --- 0.01676 0.01964 0.02275 0.02282 0.02423 Eigenvalues --- 0.02608 0.02784 0.03048 0.03268 0.04195 Eigenvalues --- 0.04906 0.06391 0.07002 0.07917 0.08407 Eigenvalues --- 0.10278 0.10698 0.10906 0.10950 0.11175 Eigenvalues --- 0.11210 0.14148 0.14827 0.15005 0.16469 Eigenvalues --- 0.19786 0.23856 0.25895 0.26247 0.26383 Eigenvalues --- 0.26696 0.27403 0.27506 0.27917 0.28054 Eigenvalues --- 0.29552 0.40423 0.41503 0.42677 0.45437 Eigenvalues --- 0.49633 0.62133 0.63920 0.67262 0.70840 Eigenvalues --- 0.86439 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 R18 1 -0.72795 0.30798 0.25780 -0.20062 0.19643 A29 D28 R7 R9 D26 1 -0.15906 -0.15190 0.14421 0.12936 -0.12838 RFO step: Lambda0=4.456831556D-07 Lambda=-5.05208101D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00174335 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55908 0.00002 0.00000 0.00011 0.00011 2.55919 R2 2.73645 -0.00009 0.00000 -0.00015 -0.00015 2.73631 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76121 -0.00005 0.00000 -0.00014 -0.00014 2.76107 R5 2.05842 0.00000 0.00000 -0.00003 -0.00003 2.05839 R6 2.75813 0.00000 0.00000 -0.00035 -0.00035 2.75778 R7 2.59231 0.00018 0.00000 0.00013 0.00013 2.59244 R8 2.75691 -0.00005 0.00000 -0.00039 -0.00039 2.75652 R9 2.58928 0.00049 0.00000 0.00074 0.00074 2.59002 R10 2.55887 0.00004 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 2.04573 0.00007 0.00000 0.00007 0.00007 2.04581 R14 2.05053 0.00006 0.00000 -0.00005 -0.00005 2.05048 R15 2.04807 0.00006 0.00000 0.00028 0.00028 2.04834 R16 3.92876 0.00016 0.00000 -0.00385 -0.00385 3.92492 R17 2.04781 0.00008 0.00000 0.00024 0.00024 2.04805 R18 2.74694 0.00026 0.00000 0.00069 0.00069 2.74764 R19 2.69833 0.00008 0.00000 -0.00005 -0.00005 2.69828 A1 2.10877 -0.00002 0.00000 0.00002 0.00002 2.10879 A2 2.12114 0.00001 0.00000 -0.00006 -0.00006 2.12108 A3 2.05327 0.00001 0.00000 0.00004 0.00004 2.05331 A4 2.12256 0.00003 0.00000 -0.00009 -0.00009 2.12247 A5 2.11847 -0.00002 0.00000 -0.00001 -0.00001 2.11846 A6 2.04198 -0.00001 0.00000 0.00010 0.00010 2.04209 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10287 -0.00011 0.00000 0.00020 0.00020 2.10307 A9 2.12260 0.00012 0.00000 -0.00013 -0.00013 2.12248 A10 2.06207 -0.00004 0.00000 0.00022 0.00022 2.06229 A11 2.11044 0.00029 0.00000 -0.00034 -0.00034 2.11010 A12 2.10277 -0.00024 0.00000 0.00025 0.00025 2.10302 A13 2.12394 0.00005 0.00000 -0.00010 -0.00010 2.12384 A14 2.04188 -0.00002 0.00000 0.00016 0.00016 2.04204 A15 2.11730 -0.00003 0.00000 -0.00005 -0.00005 2.11725 A16 2.09763 -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 2.12652 -0.00004 0.00000 -0.00020 -0.00020 2.12633 A20 2.14666 -0.00004 0.00000 -0.00006 -0.00006 2.14661 A21 1.94803 0.00002 0.00000 -0.00006 -0.00006 1.94798 A22 2.16447 0.00004 0.00000 -0.00015 -0.00015 2.16432 A23 1.67139 0.00065 0.00000 0.00184 0.00184 1.67324 A24 2.13137 -0.00007 0.00000 -0.00007 -0.00007 2.13130 A25 1.43281 -0.00003 0.00000 0.00050 0.00050 1.43331 A26 1.97847 0.00000 0.00000 -0.00031 -0.00031 1.97816 A27 1.72746 -0.00041 0.00000 0.00121 0.00121 1.72867 A28 2.12840 0.00065 0.00000 -0.00025 -0.00025 2.12815 A29 2.24713 -0.00003 0.00000 -0.00025 -0.00025 2.24689 D1 0.02018 -0.00004 0.00000 -0.00006 -0.00006 0.02012 D2 3.14137 -0.00006 0.00000 -0.00003 -0.00003 3.14134 D3 -3.12233 0.00000 0.00000 -0.00001 -0.00001 -3.12234 D4 -0.00114 -0.00002 0.00000 0.00002 0.00002 -0.00112 D5 -0.00497 0.00003 0.00000 0.00010 0.00010 -0.00487 D6 3.13468 0.00003 0.00000 0.00009 0.00009 3.13477 D7 3.13750 -0.00001 0.00000 0.00005 0.00005 3.13756 D8 -0.00603 -0.00001 0.00000 0.00005 0.00005 -0.00598 D9 -0.00977 -0.00002 0.00000 -0.00021 -0.00021 -0.00998 D10 -3.02887 -0.00013 0.00000 -0.00089 -0.00089 -3.02976 D11 -3.13181 0.00001 0.00000 -0.00024 -0.00024 -3.13205 D12 0.13228 -0.00010 0.00000 -0.00092 -0.00092 0.13136 D13 -0.01459 0.00008 0.00000 0.00043 0.00043 -0.01415 D14 -3.02202 0.00000 0.00000 -0.00065 -0.00065 -3.02267 D15 3.00304 0.00018 0.00000 0.00114 0.00114 3.00418 D16 -0.00439 0.00010 0.00000 0.00006 0.00006 -0.00433 D17 -0.03287 -0.00005 0.00000 -0.00084 -0.00084 -0.03371 D18 -2.77225 0.00015 0.00000 0.00015 0.00015 -2.77209 D19 -3.04686 -0.00016 0.00000 -0.00156 -0.00156 -3.04841 D20 0.49695 0.00004 0.00000 -0.00056 -0.00056 0.49639 D21 0.03000 -0.00009 0.00000 -0.00041 -0.00041 0.02959 D22 -3.12290 -0.00006 0.00000 -0.00026 -0.00026 -3.12316 D23 3.03804 0.00003 0.00000 0.00062 0.00062 3.03866 D24 -0.11486 0.00006 0.00000 0.00077 0.00077 -0.11409 D25 -0.39436 0.00001 0.00000 -0.00006 -0.00006 -0.39442 D26 1.07760 0.00041 0.00000 0.00177 0.00177 1.07938 D27 2.89955 0.00034 0.00000 0.00446 0.00446 2.90401 D28 2.88452 -0.00008 0.00000 -0.00117 -0.00116 2.88335 D29 -1.92670 0.00032 0.00000 0.00066 0.00066 -1.92604 D30 -0.10476 0.00024 0.00000 0.00335 0.00335 -0.10140 D31 -0.02057 0.00004 0.00000 0.00015 0.00015 -0.02042 D32 3.12304 0.00003 0.00000 0.00015 0.00015 3.12319 D33 3.13281 0.00001 0.00000 -0.00001 -0.00001 3.13280 D34 -0.00676 0.00000 0.00000 -0.00001 -0.00001 -0.00677 D35 -0.98970 0.00001 0.00000 0.00096 0.00096 -0.98873 D36 1.16782 -0.00002 0.00000 0.00064 0.00064 1.16846 D37 3.13199 0.00001 0.00000 0.00028 0.00028 3.13227 D38 -1.81981 0.00000 0.00000 -0.00039 -0.00039 -1.82020 Item Value Threshold Converged? Maximum Force 0.000651 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.005570 0.001800 NO RMS Displacement 0.001742 0.001200 NO Predicted change in Energy=-2.303171D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.733059 -1.103966 -0.472344 2 6 0 -1.587075 -1.544998 0.098832 3 6 0 -0.594108 -0.618466 0.637681 4 6 0 -0.874769 0.809409 0.527590 5 6 0 -2.112900 1.219269 -0.125717 6 6 0 -3.004890 0.313250 -0.591872 7 1 0 0.858253 -2.135544 1.095580 8 1 0 -3.481159 -1.796815 -0.858035 9 1 0 -1.373508 -2.608896 0.193607 10 6 0 0.614953 -1.080648 1.092169 11 6 0 0.065923 1.741010 0.882149 12 1 0 -2.295185 2.290980 -0.213448 13 1 0 -3.936823 0.615333 -1.064383 14 1 0 0.886205 1.545421 1.563179 15 8 0 1.476872 1.165977 -0.529371 16 16 0 1.983092 -0.195184 -0.600490 17 8 0 3.246477 -0.702251 -0.169740 18 1 0 -0.028427 2.786498 0.612641 19 1 0 1.236976 -0.524815 1.786081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354265 0.000000 3 C 2.458246 1.461096 0.000000 4 C 2.848528 2.496887 1.459356 0.000000 5 C 2.429437 2.822780 2.503352 1.458685 0.000000 6 C 1.447991 2.437285 2.862126 2.456987 1.354185 7 H 4.052168 2.705897 2.149546 3.463918 4.644791 8 H 1.090161 2.136952 3.458429 3.937719 3.391929 9 H 2.134640 1.089253 2.183226 3.470604 3.911970 10 C 3.695596 2.459932 1.371860 2.471909 3.770151 11 C 4.214598 3.760829 2.462221 1.370581 2.456680 12 H 3.432844 3.913268 3.476055 2.182148 1.090637 13 H 2.180721 3.397266 3.948801 3.456620 2.138348 14 H 4.925614 4.220440 2.780339 2.171448 3.457365 15 O 4.783243 4.139057 2.972408 2.602791 3.612788 16 S 4.804621 3.880353 2.890363 3.232513 4.359270 17 O 6.000650 4.913815 3.925436 4.444778 5.693601 18 H 4.860857 4.631980 3.451725 2.152303 2.710425 19 H 4.604028 3.444248 2.163438 2.797038 4.233021 6 7 8 9 10 6 C 0.000000 7 H 4.875240 0.000000 8 H 2.179461 4.770938 0.000000 9 H 3.437633 2.453238 2.491510 0.000000 10 C 4.228736 1.082595 4.592856 2.664007 0.000000 11 C 3.693390 3.962449 5.303418 4.633328 2.882237 12 H 2.135018 5.590334 4.304892 5.002396 4.641272 13 H 1.087668 5.935109 2.463466 4.306829 5.314672 14 H 4.615529 3.710651 6.008884 4.923452 2.681728 15 O 4.562591 3.731380 5.785173 4.785084 2.901658 16 S 5.013835 2.811923 5.699964 4.209912 2.349670 17 O 6.347364 3.059244 6.850760 5.011145 2.942876 18 H 4.053041 5.024532 5.923766 5.576299 3.949519 19 H 4.934617 1.792950 5.556090 3.700539 1.085069 11 12 13 14 15 11 C 0.000000 12 H 2.660382 0.000000 13 H 4.591091 2.495368 0.000000 14 H 1.083936 3.719341 5.570525 0.000000 15 O 2.076976 3.948905 5.467864 2.207177 0.000000 16 S 3.102032 4.963312 5.993123 2.985688 1.453986 17 O 4.146314 6.298521 7.357732 3.691331 2.598291 18 H 1.083782 2.462956 4.775137 1.811172 2.489218 19 H 2.705997 4.939937 6.016085 2.111541 2.877090 16 17 18 19 16 S 0.000000 17 O 1.427868 0.000000 18 H 3.795830 4.848555 0.000000 19 H 2.522116 2.809771 3.734033 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 -2.719102 -1.139003 -0.451365 2 6 0 -1.566149 -1.555216 0.124394 3 6 0 -0.584876 -0.606764 0.646259 4 6 0 -0.885153 0.815219 0.513913 5 6 0 -2.129973 1.197699 -0.143273 6 6 0 -3.010423 0.272292 -0.592994 7 1 0 0.888859 -2.096441 1.125339 8 1 0 -3.458424 -1.848043 -0.824347 9 1 0 -1.337942 -2.614459 0.235739 10 6 0 0.631216 -1.045136 1.105552 11 6 0 0.043435 1.765074 0.851542 12 1 0 -2.326994 2.265291 -0.247767 13 1 0 -3.947267 0.554076 -1.068326 14 1 0 0.867581 1.591589 1.533894 15 8 0 1.459426 1.186696 -0.553548 16 16 0 1.983993 -0.168430 -0.603930 17 8 0 3.254971 -0.651321 -0.167767 18 1 0 -0.065644 2.804729 0.565531 19 1 0 1.246918 -0.469853 1.789172 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112930 0.6908267 0.5919346 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 337.3138047480 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\xs3015\Desktop\DE3\diels-alder\TS-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000719 0.000086 0.000347 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372774038385E-02 A.U. after 13 cycles NFock= 12 Conv=0.77D-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 0.000002452 -0.000003293 0.000001726 2 6 -0.000004059 -0.000002216 -0.000004737 3 6 0.000027212 -0.000003860 -0.000005356 4 6 0.000006268 0.000021040 0.000015533 5 6 -0.000003229 -0.000002216 -0.000003583 6 6 0.000001796 0.000004054 0.000000348 7 1 0.000010845 0.000012469 -0.000014867 8 1 0.000000056 -0.000000027 -0.000000016 9 1 0.000000306 -0.000000044 -0.000000158 10 6 -0.000008068 0.000012591 -0.000003862 11 6 0.000008287 -0.000001607 -0.000006427 12 1 -0.000000189 -0.000000026 0.000000025 13 1 -0.000000222 0.000000104 0.000000378 14 1 -0.000007386 -0.000000415 0.000000889 15 8 -0.000002265 -0.000025499 0.000009334 16 16 -0.000021476 -0.000005136 0.000032737 17 8 -0.000008591 0.000000359 -0.000000686 18 1 -0.000008285 -0.000003451 -0.000005305 19 1 0.000006549 -0.000002826 -0.000015972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032737 RMS 0.000009653 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 0.000125117 RMS 0.000029795 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 --- -0.07722 0.00661 0.00775 0.00883 0.01108 Eigenvalues --- 0.01653 0.01850 0.02188 0.02278 0.02377 Eigenvalues --- 0.02560 0.02778 0.03045 0.03266 0.04191 Eigenvalues --- 0.04888 0.06417 0.07009 0.07929 0.08430 Eigenvalues --- 0.10289 0.10709 0.10943 0.11111 0.11207 Eigenvalues --- 0.11281 0.14149 0.14827 0.15005 0.16469 Eigenvalues --- 0.19844 0.23995 0.25935 0.26247 0.26388 Eigenvalues --- 0.26707 0.27413 0.27506 0.27921 0.28054 Eigenvalues --- 0.29659 0.40426 0.41509 0.42781 0.45436 Eigenvalues --- 0.49718 0.62384 0.63920 0.67282 0.70868 Eigenvalues --- 0.87838 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 D25 1 -0.74663 0.28519 0.24220 0.19809 -0.19075 A29 D28 R7 R9 R6 1 -0.15644 -0.15519 0.14247 0.12937 -0.12829 RFO step: Lambda0=7.422137029D-08 Lambda=-1.53260234D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034551 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 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 2.73631 0.00001 0.00000 0.00002 0.00002 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76107 0.00000 0.00000 0.00003 0.00003 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75778 -0.00002 0.00000 0.00007 0.00007 2.75785 R7 2.59244 -0.00001 0.00000 -0.00004 -0.00004 2.59240 R8 2.75652 0.00000 0.00000 0.00005 0.00005 2.75657 R9 2.59002 -0.00004 0.00000 -0.00010 -0.00010 2.58993 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 2.05048 -0.00001 0.00000 0.00000 0.00000 2.05049 R15 2.04834 0.00000 0.00000 -0.00004 -0.00004 2.04831 R16 3.92492 -0.00004 0.00000 0.00106 0.00106 3.92598 R17 2.04805 0.00000 0.00000 -0.00001 -0.00001 2.04804 R18 2.74764 -0.00001 0.00000 -0.00011 -0.00011 2.74752 R19 2.69828 -0.00001 0.00000 0.00000 0.00000 2.69828 A1 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 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 0.00001 0.00001 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10307 0.00002 0.00000 -0.00004 -0.00004 2.10303 A9 2.12248 -0.00003 0.00000 0.00004 0.00004 2.12252 A10 2.06229 0.00001 0.00000 -0.00004 -0.00004 2.06225 A11 2.11010 -0.00007 0.00000 0.00005 0.00005 2.11015 A12 2.10302 0.00006 0.00000 -0.00002 -0.00002 2.10299 A13 2.12384 -0.00001 0.00000 0.00002 0.00002 2.12387 A14 2.04204 0.00001 0.00000 -0.00002 -0.00002 2.04202 A15 2.11725 0.00000 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 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12633 0.00001 0.00000 0.00006 0.00006 2.12638 A20 2.14661 0.00001 0.00000 0.00004 0.00004 2.14665 A21 1.94798 -0.00001 0.00000 -0.00001 -0.00001 1.94797 A22 2.16432 -0.00001 0.00000 0.00006 0.00006 2.16438 A23 1.67324 -0.00012 0.00000 -0.00021 -0.00021 1.67303 A24 2.13130 0.00001 0.00000 -0.00007 -0.00007 2.13123 A25 1.43331 0.00000 0.00000 -0.00038 -0.00038 1.43293 A26 1.97816 0.00000 0.00000 0.00006 0.00006 1.97822 A27 1.72867 0.00010 0.00000 0.00033 0.00033 1.72900 A28 2.12815 -0.00013 0.00000 0.00008 0.00008 2.12823 A29 2.24689 0.00001 0.00000 0.00008 0.00008 2.24697 D1 0.02012 0.00001 0.00000 0.00001 0.00001 0.02013 D2 3.14134 0.00001 0.00000 0.00001 0.00001 3.14135 D3 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D5 -0.00487 0.00000 0.00000 0.00002 0.00002 -0.00485 D6 3.13477 -0.00001 0.00000 0.00002 0.00002 3.13480 D7 3.13756 0.00000 0.00000 0.00003 0.00003 3.13759 D8 -0.00598 0.00000 0.00000 0.00003 0.00003 -0.00595 D9 -0.00998 0.00000 0.00000 -0.00005 -0.00005 -0.01004 D10 -3.02976 0.00002 0.00000 -0.00006 -0.00006 -3.02982 D11 -3.13205 0.00000 0.00000 -0.00005 -0.00005 -3.13210 D12 0.13136 0.00002 0.00000 -0.00005 -0.00005 0.13130 D13 -0.01415 -0.00001 0.00000 0.00007 0.00007 -0.01409 D14 -3.02267 0.00000 0.00000 0.00015 0.00015 -3.02252 D15 3.00418 -0.00003 0.00000 0.00006 0.00006 3.00424 D16 -0.00433 -0.00002 0.00000 0.00015 0.00015 -0.00418 D17 -0.03371 0.00001 0.00000 0.00012 0.00012 -0.03359 D18 -2.77209 -0.00002 0.00000 -0.00016 -0.00016 -2.77226 D19 -3.04841 0.00003 0.00000 0.00012 0.00012 -3.04829 D20 0.49639 0.00000 0.00000 -0.00016 -0.00016 0.49622 D21 0.02959 0.00002 0.00000 -0.00004 -0.00004 0.02955 D22 -3.12316 0.00001 0.00000 -0.00004 -0.00004 -3.12320 D23 3.03866 -0.00001 0.00000 -0.00012 -0.00012 3.03854 D24 -0.11409 -0.00001 0.00000 -0.00012 -0.00012 -0.11421 D25 -0.39442 -0.00001 0.00000 0.00015 0.00015 -0.39427 D26 1.07938 -0.00009 0.00000 -0.00044 -0.00044 1.07893 D27 2.90401 -0.00005 0.00000 -0.00020 -0.00020 2.90381 D28 2.88335 0.00001 0.00000 0.00024 0.00024 2.88359 D29 -1.92604 -0.00007 0.00000 -0.00035 -0.00035 -1.92639 D30 -0.10140 -0.00003 0.00000 -0.00011 -0.00011 -0.10151 D31 -0.02042 -0.00001 0.00000 -0.00001 -0.00001 -0.02043 D32 3.12319 -0.00001 0.00000 -0.00001 -0.00001 3.12318 D33 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D34 -0.00677 0.00000 0.00000 -0.00001 -0.00001 -0.00677 D35 -0.98873 0.00000 0.00000 0.00021 0.00021 -0.98852 D36 1.16846 0.00001 0.00000 0.00028 0.00028 1.16874 D37 3.13227 0.00000 0.00000 0.00027 0.00027 3.13254 D38 -1.82020 0.00001 0.00000 -0.00017 -0.00017 -1.82036 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001606 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-3.951952D-08 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) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3706 -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(10,19) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,15) 2.077 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R18 R(15,16) 1.454 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8247 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5291 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6087 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.003 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.512 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4971 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6091 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1605 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.8998 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 120.4939 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 121.6871 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0003 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3094 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1827 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9397 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8775 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8295 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.9915 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6109 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.0064 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8693 -DE/DX = -0.0001 ! ! A24 A(4,11,18) 122.1146 -DE/DX = 0.0 ! ! A25 A(14,11,15) 82.1224 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3401 -DE/DX = 0.0 ! ! A27 A(15,11,18) 99.0455 -DE/DX = 0.0001 ! ! A28 A(11,15,16) 121.934 -DE/DX = -0.0001 ! ! A29 A(15,16,17) 128.7372 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.153 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9855 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8968 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0643 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2792 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6093 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7687 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3427 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5721 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5925 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4533 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5263 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.811 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1861 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1269 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2482 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9314 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -158.8293 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6612 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 28.4409 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6951 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9439 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.1024 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5366 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5986 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 61.8436 -DE/DX = -0.0001 ! ! D27 D(3,4,11,18) 166.3875 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2039 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -110.3539 -DE/DX = -0.0001 ! ! D30 D(5,4,11,18) -5.81 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1701 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9458 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4963 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3877 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) -56.6502 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) 66.948 -DE/DX = 0.0 ! ! D37 D(18,11,15,16) 179.4659 -DE/DX = 0.0 ! ! D38 D(11,15,16,17) -104.2895 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.733059 -1.103966 -0.472344 2 6 0 -1.587075 -1.544998 0.098832 3 6 0 -0.594108 -0.618466 0.637681 4 6 0 -0.874769 0.809409 0.527590 5 6 0 -2.112900 1.219269 -0.125717 6 6 0 -3.004890 0.313250 -0.591872 7 1 0 0.858253 -2.135544 1.095580 8 1 0 -3.481159 -1.796815 -0.858035 9 1 0 -1.373508 -2.608896 0.193607 10 6 0 0.614953 -1.080648 1.092169 11 6 0 0.065923 1.741010 0.882149 12 1 0 -2.295185 2.290980 -0.213448 13 1 0 -3.936823 0.615333 -1.064383 14 1 0 0.886205 1.545421 1.563179 15 8 0 1.476872 1.165977 -0.529371 16 16 0 1.983092 -0.195184 -0.600490 17 8 0 3.246477 -0.702251 -0.169740 18 1 0 -0.028427 2.786498 0.612641 19 1 0 1.236976 -0.524815 1.786081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354265 0.000000 3 C 2.458246 1.461096 0.000000 4 C 2.848528 2.496887 1.459356 0.000000 5 C 2.429437 2.822780 2.503352 1.458685 0.000000 6 C 1.447991 2.437285 2.862126 2.456987 1.354185 7 H 4.052168 2.705897 2.149546 3.463918 4.644791 8 H 1.090161 2.136952 3.458429 3.937719 3.391929 9 H 2.134640 1.089253 2.183226 3.470604 3.911970 10 C 3.695596 2.459932 1.371860 2.471909 3.770151 11 C 4.214598 3.760829 2.462221 1.370581 2.456680 12 H 3.432844 3.913268 3.476055 2.182148 1.090637 13 H 2.180721 3.397266 3.948801 3.456620 2.138348 14 H 4.925614 4.220440 2.780339 2.171448 3.457365 15 O 4.783243 4.139057 2.972408 2.602791 3.612788 16 S 4.804621 3.880353 2.890363 3.232513 4.359270 17 O 6.000650 4.913815 3.925436 4.444778 5.693601 18 H 4.860857 4.631980 3.451725 2.152303 2.710425 19 H 4.604028 3.444248 2.163438 2.797038 4.233021 6 7 8 9 10 6 C 0.000000 7 H 4.875240 0.000000 8 H 2.179461 4.770938 0.000000 9 H 3.437633 2.453238 2.491510 0.000000 10 C 4.228736 1.082595 4.592856 2.664007 0.000000 11 C 3.693390 3.962449 5.303418 4.633328 2.882237 12 H 2.135018 5.590334 4.304892 5.002396 4.641272 13 H 1.087668 5.935109 2.463466 4.306829 5.314672 14 H 4.615529 3.710651 6.008884 4.923452 2.681728 15 O 4.562591 3.731380 5.785173 4.785084 2.901658 16 S 5.013835 2.811923 5.699964 4.209912 2.349670 17 O 6.347364 3.059244 6.850760 5.011145 2.942876 18 H 4.053041 5.024532 5.923766 5.576299 3.949519 19 H 4.934617 1.792950 5.556090 3.700539 1.085069 11 12 13 14 15 11 C 0.000000 12 H 2.660382 0.000000 13 H 4.591091 2.495368 0.000000 14 H 1.083936 3.719341 5.570525 0.000000 15 O 2.076976 3.948905 5.467864 2.207177 0.000000 16 S 3.102032 4.963312 5.993123 2.985688 1.453986 17 O 4.146314 6.298521 7.357732 3.691331 2.598291 18 H 1.083782 2.462956 4.775137 1.811172 2.489218 19 H 2.705997 4.939937 6.016085 2.111541 2.877090 16 17 18 19 16 S 0.000000 17 O 1.427868 0.000000 18 H 3.795830 4.848555 0.000000 19 H 2.522116 2.809771 3.734033 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 -2.719102 -1.139003 -0.451365 2 6 0 -1.566149 -1.555216 0.124394 3 6 0 -0.584876 -0.606764 0.646259 4 6 0 -0.885153 0.815219 0.513913 5 6 0 -2.129973 1.197699 -0.143273 6 6 0 -3.010423 0.272292 -0.592994 7 1 0 0.888859 -2.096441 1.125339 8 1 0 -3.458424 -1.848043 -0.824347 9 1 0 -1.337942 -2.614459 0.235739 10 6 0 0.631216 -1.045136 1.105552 11 6 0 0.043435 1.765074 0.851542 12 1 0 -2.326994 2.265291 -0.247767 13 1 0 -3.947267 0.554076 -1.068326 14 1 0 0.867581 1.591589 1.533894 15 8 0 1.459426 1.186696 -0.553548 16 16 0 1.983993 -0.168430 -0.603930 17 8 0 3.254971 -0.651321 -0.167767 18 1 0 -0.065644 2.804729 0.565531 19 1 0 1.246918 -0.469853 1.789172 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112930 0.6908267 0.5919346 ********************************************************************** 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 -1.01844 -0.99241 Alpha occ. eigenvalues -- -0.90566 -0.84890 -0.77588 -0.74769 -0.71679 Alpha occ. eigenvalues -- -0.63685 -0.61352 -0.59374 -0.56143 -0.54491 Alpha occ. eigenvalues -- -0.54018 -0.53150 -0.51862 -0.51310 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45779 -0.44370 -0.43620 -0.42763 Alpha occ. eigenvalues -- -0.40140 -0.38037 -0.34389 -0.31282 Alpha virt. eigenvalues -- -0.03879 -0.01316 0.02280 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10090 0.13866 0.14013 0.15609 Alpha virt. eigenvalues -- 0.16551 0.17960 0.18551 0.18987 0.20316 Alpha virt. eigenvalues -- 0.20569 0.20985 0.21088 0.21237 0.21971 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23448 0.27917 0.28858 Alpha virt. eigenvalues -- 0.29447 0.29981 0.33102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055104 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259796 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795500 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142670 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069736 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221175 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823326 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858734 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839418 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543460 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089045 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856686 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845517 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852431 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638726 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801904 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633092 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852237 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821445 Mulliken charges: 1 1 C -0.055104 2 C -0.259796 3 C 0.204500 4 C -0.142670 5 C -0.069736 6 C -0.221175 7 H 0.176674 8 H 0.141266 9 H 0.160582 10 C -0.543460 11 C -0.089045 12 H 0.143314 13 H 0.154483 14 H 0.147569 15 O -0.638726 16 S 1.198096 17 O -0.633092 18 H 0.147763 19 H 0.178555 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086163 2 C -0.099214 3 C 0.204500 4 C -0.142670 5 C 0.073579 6 C -0.066693 10 C -0.188231 11 C 0.206287 15 O -0.638726 16 S 1.198096 17 O -0.633092 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8180 Y= 0.5594 Z= -0.3811 Tot= 2.8982 N-N= 3.373138047480D+02 E-N=-6.031446857404D+02 KE=-3.430464245043D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RPM6|ZDO|C8H8O2S1|XS3015|23-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-2.7330592456,-1.1039655366,-0 .4723440042|C,-1.5870745782,-1.5449981149,0.0988318802|C,-0.5941083082 ,-0.618466454,0.6376806109|C,-0.8747687656,0.8094091775,0.5275896465|C ,-2.1128996983,1.2192686625,-0.1257168948|C,-3.0048901668,0.3132499906 ,-0.5918717555|H,0.8582532572,-2.1355436871,1.09557996|H,-3.4811592749 ,-1.7968149938,-0.8580351312|H,-1.373507693,-2.6088958027,0.1936068284 |C,0.6149528011,-1.0806475025,1.0921692158|C,0.0659231761,1.7410096158 ,0.8821492274|H,-2.2951848462,2.290980087,-0.2134479545|H,-3.936823378 1,0.6153329019,-1.0643832792|H,0.8862045206,1.5454213861,1.5631785197| O,1.4768715798,1.1659774138,-0.5293713412|S,1.9830917509,-0.1951836751 ,-0.6004904277|O,3.2464771609,-0.7022512135,-0.1697401783|H,-0.0284272 115,2.786497969,0.6126411659|H,1.2369759199,-0.5248152238,1.7860809119 ||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037277|RMSD=7.671e-009|RMS F=9.653e-006|Dipole=-1.1052909,0.2375249,-0.1484727|PG=C01 [X(C8H8O2S1 )]||@ CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 1 minutes 16.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 11:35:03 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\diels-alder\TS-pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7330592456,-1.1039655366,-0.4723440042 C,0,-1.5870745782,-1.5449981149,0.0988318802 C,0,-0.5941083082,-0.618466454,0.6376806109 C,0,-0.8747687656,0.8094091775,0.5275896465 C,0,-2.1128996983,1.2192686625,-0.1257168948 C,0,-3.0048901668,0.3132499906,-0.5918717555 H,0,0.8582532572,-2.1355436871,1.09557996 H,0,-3.4811592749,-1.7968149938,-0.8580351312 H,0,-1.373507693,-2.6088958027,0.1936068284 C,0,0.6149528011,-1.0806475025,1.0921692158 C,0,0.0659231761,1.7410096158,0.8821492274 H,0,-2.2951848462,2.290980087,-0.2134479545 H,0,-3.9368233781,0.6153329019,-1.0643832792 H,0,0.8862045206,1.5454213861,1.5631785197 O,0,1.4768715798,1.1659774138,-0.5293713412 S,0,1.9830917509,-0.1951836751,-0.6004904277 O,0,3.2464771609,-0.7022512135,-0.1697401783 H,0,-0.0284272115,2.786497969,0.6126411659 H,0,1.2369759199,-0.5248152238,1.7860809119 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) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3706 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(10,19) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.077 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.454 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8247 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5291 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6461 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6087 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3787 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.003 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.512 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4971 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6091 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1605 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.8998 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4939 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6871 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0003 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3094 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1827 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9397 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8775 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8295 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.9915 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6109 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 124.0064 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 95.8693 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.1146 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 82.1224 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3401 calculate D2E/DX2 analytically ! ! A27 A(15,11,18) 99.0455 calculate D2E/DX2 analytically ! ! A28 A(11,15,16) 121.934 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 128.7372 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.153 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9855 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8968 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0643 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2792 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6093 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7687 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3427 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5721 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.5925 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4533 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5263 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.811 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.1861 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1269 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2482 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.9314 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -158.8293 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -174.6612 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 28.4409 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6951 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.9439 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.1024 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.5366 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -22.5986 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 61.8436 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.3875 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.2039 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -110.3539 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.81 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1701 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9458 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4963 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3877 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) -56.6502 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) 66.948 calculate D2E/DX2 analytically ! ! D37 D(18,11,15,16) 179.4659 calculate D2E/DX2 analytically ! ! D38 D(11,15,16,17) -104.2895 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 -2.733059 -1.103966 -0.472344 2 6 0 -1.587075 -1.544998 0.098832 3 6 0 -0.594108 -0.618466 0.637681 4 6 0 -0.874769 0.809409 0.527590 5 6 0 -2.112900 1.219269 -0.125717 6 6 0 -3.004890 0.313250 -0.591872 7 1 0 0.858253 -2.135544 1.095580 8 1 0 -3.481159 -1.796815 -0.858035 9 1 0 -1.373508 -2.608896 0.193607 10 6 0 0.614953 -1.080648 1.092169 11 6 0 0.065923 1.741010 0.882149 12 1 0 -2.295185 2.290980 -0.213448 13 1 0 -3.936823 0.615333 -1.064383 14 1 0 0.886205 1.545421 1.563179 15 8 0 1.476872 1.165977 -0.529371 16 16 0 1.983092 -0.195184 -0.600490 17 8 0 3.246477 -0.702251 -0.169740 18 1 0 -0.028427 2.786498 0.612641 19 1 0 1.236976 -0.524815 1.786081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354265 0.000000 3 C 2.458246 1.461096 0.000000 4 C 2.848528 2.496887 1.459356 0.000000 5 C 2.429437 2.822780 2.503352 1.458685 0.000000 6 C 1.447991 2.437285 2.862126 2.456987 1.354185 7 H 4.052168 2.705897 2.149546 3.463918 4.644791 8 H 1.090161 2.136952 3.458429 3.937719 3.391929 9 H 2.134640 1.089253 2.183226 3.470604 3.911970 10 C 3.695596 2.459932 1.371860 2.471909 3.770151 11 C 4.214598 3.760829 2.462221 1.370581 2.456680 12 H 3.432844 3.913268 3.476055 2.182148 1.090637 13 H 2.180721 3.397266 3.948801 3.456620 2.138348 14 H 4.925614 4.220440 2.780339 2.171448 3.457365 15 O 4.783243 4.139057 2.972408 2.602791 3.612788 16 S 4.804621 3.880353 2.890363 3.232513 4.359270 17 O 6.000650 4.913815 3.925436 4.444778 5.693601 18 H 4.860857 4.631980 3.451725 2.152303 2.710425 19 H 4.604028 3.444248 2.163438 2.797038 4.233021 6 7 8 9 10 6 C 0.000000 7 H 4.875240 0.000000 8 H 2.179461 4.770938 0.000000 9 H 3.437633 2.453238 2.491510 0.000000 10 C 4.228736 1.082595 4.592856 2.664007 0.000000 11 C 3.693390 3.962449 5.303418 4.633328 2.882237 12 H 2.135018 5.590334 4.304892 5.002396 4.641272 13 H 1.087668 5.935109 2.463466 4.306829 5.314672 14 H 4.615529 3.710651 6.008884 4.923452 2.681728 15 O 4.562591 3.731380 5.785173 4.785084 2.901658 16 S 5.013835 2.811923 5.699964 4.209912 2.349670 17 O 6.347364 3.059244 6.850760 5.011145 2.942876 18 H 4.053041 5.024532 5.923766 5.576299 3.949519 19 H 4.934617 1.792950 5.556090 3.700539 1.085069 11 12 13 14 15 11 C 0.000000 12 H 2.660382 0.000000 13 H 4.591091 2.495368 0.000000 14 H 1.083936 3.719341 5.570525 0.000000 15 O 2.076976 3.948905 5.467864 2.207177 0.000000 16 S 3.102032 4.963312 5.993123 2.985688 1.453986 17 O 4.146314 6.298521 7.357732 3.691331 2.598291 18 H 1.083782 2.462956 4.775137 1.811172 2.489218 19 H 2.705997 4.939937 6.016085 2.111541 2.877090 16 17 18 19 16 S 0.000000 17 O 1.427868 0.000000 18 H 3.795830 4.848555 0.000000 19 H 2.522116 2.809771 3.734033 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 -2.719102 -1.139003 -0.451365 2 6 0 -1.566149 -1.555216 0.124394 3 6 0 -0.584876 -0.606764 0.646259 4 6 0 -0.885153 0.815219 0.513913 5 6 0 -2.129973 1.197699 -0.143273 6 6 0 -3.010423 0.272292 -0.592994 7 1 0 0.888859 -2.096441 1.125339 8 1 0 -3.458424 -1.848043 -0.824347 9 1 0 -1.337942 -2.614459 0.235739 10 6 0 0.631216 -1.045136 1.105552 11 6 0 0.043435 1.765074 0.851542 12 1 0 -2.326994 2.265291 -0.247767 13 1 0 -3.947267 0.554076 -1.068326 14 1 0 0.867581 1.591589 1.533894 15 8 0 1.459426 1.186696 -0.553548 16 16 0 1.983993 -0.168430 -0.603930 17 8 0 3.254971 -0.651321 -0.167767 18 1 0 -0.065644 2.804729 0.565531 19 1 0 1.246918 -0.469853 1.789172 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112930 0.6908267 0.5919346 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 337.3138047480 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\xs3015\Desktop\DE3\diels-alder\TS-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372774038493E-02 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.45D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.64D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.24D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.49D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=5.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10167 -1.08057 -1.01844 -0.99241 Alpha occ. eigenvalues -- -0.90566 -0.84890 -0.77588 -0.74769 -0.71679 Alpha occ. eigenvalues -- -0.63685 -0.61352 -0.59374 -0.56143 -0.54491 Alpha occ. eigenvalues -- -0.54018 -0.53150 -0.51862 -0.51310 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45779 -0.44370 -0.43620 -0.42763 Alpha occ. eigenvalues -- -0.40140 -0.38037 -0.34389 -0.31282 Alpha virt. eigenvalues -- -0.03879 -0.01316 0.02280 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10090 0.13866 0.14013 0.15609 Alpha virt. eigenvalues -- 0.16551 0.17960 0.18551 0.18987 0.20316 Alpha virt. eigenvalues -- 0.20569 0.20985 0.21088 0.21237 0.21971 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23448 0.27917 0.28858 Alpha virt. eigenvalues -- 0.29447 0.29981 0.33102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055104 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259796 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795500 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142670 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069735 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221175 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823326 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858734 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839418 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543460 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089045 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856686 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845517 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852431 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638726 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801903 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633092 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852237 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821445 Mulliken charges: 1 1 C -0.055104 2 C -0.259796 3 C 0.204500 4 C -0.142670 5 C -0.069735 6 C -0.221175 7 H 0.176674 8 H 0.141266 9 H 0.160582 10 C -0.543460 11 C -0.089045 12 H 0.143314 13 H 0.154483 14 H 0.147569 15 O -0.638726 16 S 1.198097 17 O -0.633092 18 H 0.147763 19 H 0.178555 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086163 2 C -0.099214 3 C 0.204500 4 C -0.142670 5 C 0.073579 6 C -0.066693 10 C -0.188231 11 C 0.206287 15 O -0.638726 16 S 1.198097 17 O -0.633092 APT charges: 1 1 C 0.118598 2 C -0.407779 3 C 0.488912 4 C -0.430426 5 C 0.039340 6 C -0.439106 7 H 0.227684 8 H 0.172888 9 H 0.183931 10 C -0.885417 11 C 0.039714 12 H 0.161241 13 H 0.201006 14 H 0.129378 15 O -0.536444 16 S 1.399767 17 O -0.835806 18 H 0.185726 19 H 0.186770 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291486 2 C -0.223848 3 C 0.488912 4 C -0.430426 5 C 0.200581 6 C -0.238100 10 C -0.470963 11 C 0.354818 15 O -0.536444 16 S 1.399767 17 O -0.835806 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8180 Y= 0.5594 Z= -0.3811 Tot= 2.8982 N-N= 3.373138047480D+02 E-N=-6.031446857443D+02 KE=-3.430464245133D+01 Exact polarizability: 159.972 -11.110 117.253 17.456 0.056 47.195 Approx polarizability: 127.268 -14.944 106.604 18.809 -1.831 37.931 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 --- -352.0251 -0.3022 -0.1926 -0.0217 0.9892 1.7709 Low frequencies --- 2.8679 66.1629 96.0257 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2868532 37.3589442 41.2756754 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 -- -352.0251 66.1629 96.0257 Red. masses -- 7.2612 7.5123 5.8382 Frc consts -- 0.5302 0.0194 0.0317 IR Inten -- 33.3384 3.0347 0.9219 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 -0.10 -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 0.22 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 0.16 16 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 17 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 18 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 19 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 4 5 6 A A A Frequencies -- 107.7830 158.3121 218.1957 Red. masses -- 5.0079 13.1285 5.5432 Frc consts -- 0.0343 0.1939 0.1555 IR Inten -- 3.9418 6.9481 38.8387 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 0.02 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 16 -0.03 0.01 -0.06 0.11 -0.14 0.18 0.01 -0.13 -0.06 17 8 0.03 0.25 0.04 0.47 0.23 -0.49 0.04 0.00 0.08 18 1 0.11 -0.09 0.17 -0.04 0.01 -0.13 -0.22 0.13 0.33 19 1 0.06 -0.17 -0.05 -0.17 0.08 0.15 0.15 0.08 -0.22 7 8 9 A A A Frequencies -- 239.3174 291.8332 303.9550 Red. masses -- 3.7038 10.5377 10.9153 Frc consts -- 0.1250 0.5288 0.5942 IR Inten -- 8.3482 42.1266 109.4847 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 0.44 -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 0.07 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 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 0.20 17 8 0.02 -0.06 0.02 0.00 0.31 0.11 0.01 0.23 -0.09 18 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 19 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 10 11 12 A A A Frequencies -- 348.1093 419.6704 436.5783 Red. masses -- 2.7372 2.6541 2.5803 Frc consts -- 0.1954 0.2754 0.2898 IR Inten -- 15.5658 4.4546 8.3059 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 0.14 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 -0.13 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 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 -0.01 17 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 0.28 -0.14 0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 19 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 13 14 15 A A A Frequencies -- 448.2738 489.4102 558.2167 Red. masses -- 2.8238 4.8022 6.7799 Frc consts -- 0.3343 0.6777 1.2447 IR Inten -- 7.6314 0.5063 1.3806 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 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 17 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 19 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 16 17 18 A A A Frequencies -- 707.6897 712.7167 747.3663 Red. masses -- 1.4397 1.7002 1.1260 Frc consts -- 0.4248 0.5088 0.3706 IR Inten -- 21.2747 0.8419 7.4961 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 0.10 -0.07 -0.01 0.16 0.03 0.00 -0.05 4 6 0.06 -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 0.16 -0.28 -0.09 0.62 8 1 -0.08 0.01 0.14 0.06 0.01 -0.13 0.05 0.00 -0.09 9 1 0.05 -0.01 -0.13 0.22 -0.01 -0.48 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 0.08 0.05 0.00 -0.10 13 1 -0.02 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 14 1 -0.40 0.07 0.52 0.21 -0.09 -0.28 -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 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.31 -0.08 -0.42 -0.23 0.11 0.45 0.15 -0.05 -0.24 19 1 0.02 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 19 20 21 A A A Frequencies -- 813.7785 822.3823 855.4505 Red. masses -- 1.2854 5.2332 2.8851 Frc consts -- 0.5015 2.0853 1.2439 IR Inten -- 51.6889 5.3717 28.7823 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 0.15 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 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.04 0.02 18 1 0.10 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 19 1 -0.15 -0.08 0.23 0.34 -0.16 -0.01 -0.10 -0.18 0.15 22 23 24 A A A Frequencies -- 893.2744 897.8346 945.4891 Red. masses -- 4.4734 1.5981 1.5381 Frc consts -- 2.1031 0.7590 0.8101 IR Inten -- 84.2341 16.0439 6.2958 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 0.01 -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 0.02 -0.13 -0.33 -0.31 -0.04 0.53 0.08 0.09 -0.02 10 6 0.10 -0.08 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 0.09 0.22 0.00 -0.42 0.10 -0.04 -0.12 13 1 -0.21 -0.10 0.25 0.16 0.01 -0.33 0.00 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 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 17 8 0.19 -0.09 0.06 0.04 -0.02 0.01 0.01 -0.01 0.00 18 1 -0.05 0.17 0.30 0.03 0.06 0.10 0.24 0.12 0.20 19 1 -0.14 -0.12 0.31 0.15 -0.07 -0.06 -0.46 0.40 -0.05 25 26 27 A A A Frequencies -- 955.6570 962.5797 985.6899 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0113 1.4655 3.7721 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 0.31 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 0.17 -0.23 -0.03 0.55 -0.13 -0.01 0.27 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 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 18 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 19 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 28 29 30 A A A Frequencies -- 1040.4682 1058.0987 1106.3770 Red. masses -- 1.3831 1.2671 1.7928 Frc consts -- 0.8822 0.8358 1.2930 IR Inten -- 122.5777 19.8543 4.0094 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 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 -0.01 0.00 0.00 18 1 -0.06 0.04 0.11 -0.38 0.10 0.47 -0.05 -0.02 -0.02 19 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 0.06 -0.02 -0.02 31 32 33 A A A Frequencies -- 1166.9251 1178.4936 1194.4485 Red. masses -- 1.3701 11.5277 1.0587 Frc consts -- 1.0992 9.4329 0.8899 IR Inten -- 12.0117 266.8224 1.8209 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 -0.07 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 -0.03 -0.15 -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 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 17 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 18 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 0.03 0.00 0.01 19 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 -0.03 0.03 -0.01 34 35 36 A A A Frequencies -- 1271.4468 1301.9609 1322.5758 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1462 1.2397 IR Inten -- 1.0055 27.0931 23.0553 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 19 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 37 38 39 A A A Frequencies -- 1359.6991 1382.1793 1448.1548 Red. masses -- 1.9052 1.9549 6.5224 Frc consts -- 2.0753 2.2004 8.0591 IR Inten -- 7.2030 14.5519 16.7054 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 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 19 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 40 41 42 A A A Frequencies -- 1572.5980 1650.9876 1658.7398 Red. masses -- 8.3336 9.6257 9.8555 Frc consts -- 12.1428 15.4586 15.9766 IR Inten -- 140.2845 98.4906 18.1892 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.04 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 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 19 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 43 44 45 A A A Frequencies -- 1734.2382 2707.7056 2709.9137 Red. masses -- 9.6142 1.0962 1.0939 Frc consts -- 17.0365 4.7354 4.7331 IR Inten -- 48.7219 34.8764 63.5102 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 -0.07 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 -0.06 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 0.00 0.03 -0.59 0.14 0.00 0.09 -0.02 19 1 -0.02 0.01 0.01 -0.06 -0.06 -0.07 -0.49 -0.40 -0.53 46 47 48 A A A Frequencies -- 2743.9024 2746.8410 2756.5002 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7558 4.7993 IR Inten -- 62.5260 50.1948 71.6769 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 -0.07 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 19 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 49 50 51 A A A Frequencies -- 2761.2022 2765.5662 2775.9835 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7461 4.8426 4.7895 IR Inten -- 225.1258 209.6549 111.9108 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.70 0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 19 1 0.03 0.03 0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.303992612.436843048.88636 X 0.99981 0.00227 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00497 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 0.03315 0.02841 Rotational constants (GHZ): 2.01129 0.69083 0.59193 1 imaginary frequencies ignored. Zero-point vibrational energy 346299.5 (Joules/Mol) 82.76757 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.19 138.16 155.08 227.78 313.93 (Kelvin) 344.32 419.88 437.32 500.85 603.81 628.14 644.97 704.15 803.15 1018.21 1025.44 1075.29 1170.84 1183.22 1230.80 1285.22 1291.78 1360.35 1374.98 1384.94 1418.19 1497.00 1522.37 1591.83 1678.94 1695.59 1718.54 1829.33 1873.23 1902.89 1956.30 1988.65 2083.57 2262.61 2375.40 2386.55 2495.18 3895.78 3898.96 3947.86 3952.09 3965.98 3972.75 3979.03 3994.02 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.477 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.864 Vibration 1 0.598 1.970 4.264 Vibration 2 0.603 1.952 3.533 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.974 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.427 0.893 Vibration 11 0.797 1.390 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856628D-44 -44.067208 -101.468496 Total V=0 0.399734D+17 16.601771 38.226990 Vib (Bot) 0.104561D-57 -57.980632 -133.505338 Vib (Bot) 1 0.311878D+01 0.493984 1.137441 Vib (Bot) 2 0.213883D+01 0.330176 0.760258 Vib (Bot) 3 0.190111D+01 0.279007 0.642438 Vib (Bot) 4 0.127767D+01 0.106417 0.245035 Vib (Bot) 5 0.907226D+00 -0.042284 -0.097364 Vib (Bot) 6 0.819588D+00 -0.086404 -0.198953 Vib (Bot) 7 0.654626D+00 -0.184006 -0.423691 Vib (Bot) 8 0.624275D+00 -0.204624 -0.471165 Vib (Bot) 9 0.530654D+00 -0.275189 -0.633645 Vib (Bot) 10 0.418504D+00 -0.378301 -0.871070 Vib (Bot) 11 0.397044D+00 -0.401161 -0.923707 Vib (Bot) 12 0.383086D+00 -0.416704 -0.959496 Vib (Bot) 13 0.338962D+00 -0.469849 -1.081868 Vib (Bot) 14 0.278910D+00 -0.554536 -1.276866 Vib (V=0) 0.487918D+03 2.688347 6.190147 Vib (V=0) 1 0.365860D+01 0.563315 1.297081 Vib (V=0) 2 0.269649D+01 0.430799 0.991952 Vib (V=0) 3 0.246576D+01 0.391951 0.902501 Vib (V=0) 4 0.187202D+01 0.272310 0.627017 Vib (V=0) 5 0.153589D+01 0.186359 0.429107 Vib (V=0) 6 0.146007D+01 0.164372 0.378481 Vib (V=0) 7 0.132373D+01 0.121800 0.280456 Vib (V=0) 8 0.129982D+01 0.113885 0.262229 Vib (V=0) 9 0.122910D+01 0.089589 0.206286 Vib (V=0) 10 0.115203D+01 0.061464 0.141527 Vib (V=0) 11 0.113847D+01 0.056322 0.129686 Vib (V=0) 12 0.112988D+01 0.053034 0.122116 Vib (V=0) 13 0.110407D+01 0.042995 0.098999 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956995D+06 5.980910 13.771554 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002449 -0.000003287 0.000001724 2 6 -0.000004054 -0.000002215 -0.000004734 3 6 0.000027205 -0.000003860 -0.000005360 4 6 0.000006262 0.000021034 0.000015531 5 6 -0.000003224 -0.000002215 -0.000003580 6 6 0.000001794 0.000004048 0.000000347 7 1 0.000010845 0.000012469 -0.000014867 8 1 0.000000056 -0.000000027 -0.000000016 9 1 0.000000306 -0.000000044 -0.000000158 10 6 -0.000008061 0.000012592 -0.000003865 11 6 0.000008293 -0.000001605 -0.000006429 12 1 -0.000000189 -0.000000026 0.000000025 13 1 -0.000000222 0.000000104 0.000000378 14 1 -0.000007386 -0.000000415 0.000000890 15 8 -0.000002269 -0.000025496 0.000009338 16 16 -0.000021478 -0.000005139 0.000032738 17 8 -0.000008590 0.000000358 -0.000000686 18 1 -0.000008285 -0.000003451 -0.000005305 19 1 0.000006548 -0.000002827 -0.000015972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032738 RMS 0.000009652 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 0.000125125 RMS 0.000029797 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 --- -0.04937 0.00560 0.00718 0.00865 0.01095 Eigenvalues --- 0.01711 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02619 0.02789 0.03048 0.03307 0.04257 Eigenvalues --- 0.04719 0.06361 0.07156 0.08027 0.08476 Eigenvalues --- 0.10302 0.10760 0.10943 0.11129 0.11242 Eigenvalues --- 0.11374 0.14277 0.14805 0.14990 0.16465 Eigenvalues --- 0.20319 0.24755 0.26092 0.26240 0.26409 Eigenvalues --- 0.26897 0.27405 0.27553 0.27990 0.28044 Eigenvalues --- 0.31099 0.40353 0.41657 0.43507 0.45660 Eigenvalues --- 0.49728 0.64041 0.64493 0.67268 0.71100 Eigenvalues --- 0.96726 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 R18 1 -0.74571 0.32290 0.27504 -0.21005 0.16823 D28 A29 R7 R6 R9 1 -0.16610 -0.15411 0.12916 -0.11385 0.11305 Angle between quadratic step and forces= 79.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037085 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 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 2.73631 0.00001 0.00000 0.00002 0.00002 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76107 0.00000 0.00000 0.00003 0.00003 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75778 -0.00002 0.00000 0.00007 0.00007 2.75785 R7 2.59244 -0.00001 0.00000 -0.00004 -0.00004 2.59240 R8 2.75652 0.00000 0.00000 0.00005 0.00005 2.75657 R9 2.59002 -0.00004 0.00000 -0.00009 -0.00009 2.58993 R10 2.55904 0.00000 0.00000 -0.00002 -0.00002 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 2.05048 -0.00001 0.00000 0.00000 0.00000 2.05049 R15 2.04834 0.00000 0.00000 -0.00004 -0.00004 2.04830 R16 3.92492 -0.00004 0.00000 0.00111 0.00111 3.92602 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.74764 -0.00001 0.00000 -0.00011 -0.00011 2.74753 R19 2.69828 -0.00001 0.00000 0.00000 0.00000 2.69828 A1 2.10879 0.00000 0.00000 -0.00001 -0.00001 2.10878 A2 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12247 -0.00001 0.00000 0.00001 0.00001 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10307 0.00002 0.00000 -0.00004 -0.00004 2.10303 A9 2.12248 -0.00003 0.00000 0.00004 0.00004 2.12252 A10 2.06229 0.00001 0.00000 -0.00004 -0.00004 2.06225 A11 2.11010 -0.00007 0.00000 0.00006 0.00006 2.11016 A12 2.10302 0.00006 0.00000 -0.00003 -0.00003 2.10299 A13 2.12384 -0.00001 0.00000 0.00002 0.00002 2.12387 A14 2.04204 0.00001 0.00000 -0.00002 -0.00002 2.04202 A15 2.11725 0.00000 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 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12633 0.00001 0.00000 0.00006 0.00006 2.12638 A20 2.14661 0.00001 0.00000 0.00004 0.00004 2.14664 A21 1.94798 -0.00001 0.00000 0.00000 0.00000 1.94797 A22 2.16432 -0.00001 0.00000 0.00006 0.00006 2.16438 A23 1.67324 -0.00012 0.00000 -0.00019 -0.00019 1.67305 A24 2.13130 0.00001 0.00000 -0.00009 -0.00009 2.13122 A25 1.43331 0.00000 0.00000 -0.00042 -0.00042 1.43289 A26 1.97816 0.00000 0.00000 0.00007 0.00007 1.97823 A27 1.72867 0.00010 0.00000 0.00036 0.00036 1.72903 A28 2.12815 -0.00013 0.00000 0.00008 0.00008 2.12823 A29 2.24689 0.00001 0.00000 0.00008 0.00008 2.24697 D1 0.02012 0.00001 0.00000 0.00000 0.00000 0.02013 D2 3.14134 0.00001 0.00000 0.00000 0.00000 3.14134 D3 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00112 0.00000 0.00000 -0.00001 -0.00001 -0.00113 D5 -0.00487 0.00000 0.00000 0.00003 0.00003 -0.00484 D6 3.13477 -0.00001 0.00000 0.00003 0.00003 3.13481 D7 3.13756 0.00000 0.00000 0.00003 0.00003 3.13759 D8 -0.00598 0.00000 0.00000 0.00004 0.00004 -0.00595 D9 -0.00998 0.00000 0.00000 -0.00006 -0.00006 -0.01004 D10 -3.02976 0.00002 0.00000 -0.00007 -0.00007 -3.02983 D11 -3.13205 0.00000 0.00000 -0.00005 -0.00005 -3.13211 D12 0.13136 0.00002 0.00000 -0.00006 -0.00006 0.13130 D13 -0.01415 -0.00001 0.00000 0.00008 0.00008 -0.01407 D14 -3.02267 0.00000 0.00000 0.00018 0.00018 -3.02249 D15 3.00418 -0.00003 0.00000 0.00008 0.00008 3.00427 D16 -0.00433 -0.00002 0.00000 0.00018 0.00018 -0.00415 D17 -0.03371 0.00001 0.00000 0.00012 0.00012 -0.03359 D18 -2.77209 -0.00002 0.00000 -0.00016 -0.00016 -2.77225 D19 -3.04841 0.00003 0.00000 0.00012 0.00012 -3.04830 D20 0.49639 0.00000 0.00000 -0.00016 -0.00016 0.49622 D21 0.02959 0.00002 0.00000 -0.00005 -0.00005 0.02953 D22 -3.12316 0.00001 0.00000 -0.00006 -0.00006 -3.12322 D23 3.03866 -0.00001 0.00000 -0.00014 -0.00014 3.03852 D24 -0.11409 -0.00001 0.00000 -0.00015 -0.00015 -0.11423 D25 -0.39442 -0.00001 0.00000 0.00014 0.00014 -0.39428 D26 1.07938 -0.00009 0.00000 -0.00049 -0.00049 1.07889 D27 2.90401 -0.00005 0.00000 -0.00021 -0.00021 2.90380 D28 2.88335 0.00001 0.00000 0.00024 0.00024 2.88359 D29 -1.92604 -0.00007 0.00000 -0.00039 -0.00039 -1.92643 D30 -0.10140 -0.00003 0.00000 -0.00011 -0.00011 -0.10151 D31 -0.02042 -0.00001 0.00000 0.00000 0.00000 -0.02043 D32 3.12319 -0.00001 0.00000 -0.00001 -0.00001 3.12319 D33 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -0.98873 0.00000 0.00000 0.00028 0.00028 -0.98846 D36 1.16846 0.00001 0.00000 0.00034 0.00034 1.16881 D37 3.13227 0.00000 0.00000 0.00033 0.00033 3.13260 D38 -1.82020 0.00001 0.00000 -0.00022 -0.00022 -1.82041 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001740 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-4.096482D-08 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) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3706 -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(10,19) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,15) 2.077 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R18 R(15,16) 1.454 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8247 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5291 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6087 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.003 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.512 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4971 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6091 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1605 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.8998 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 120.4939 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 121.6871 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0003 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3094 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1827 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9397 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8775 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8295 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.9915 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6109 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.0064 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8693 -DE/DX = -0.0001 ! ! A24 A(4,11,18) 122.1146 -DE/DX = 0.0 ! ! A25 A(14,11,15) 82.1224 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3401 -DE/DX = 0.0 ! ! A27 A(15,11,18) 99.0455 -DE/DX = 0.0001 ! ! A28 A(11,15,16) 121.934 -DE/DX = -0.0001 ! ! A29 A(15,16,17) 128.7372 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.153 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9855 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8968 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0643 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2792 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6093 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7687 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3427 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5721 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5925 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4533 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5263 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.811 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1861 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1269 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2482 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9314 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -158.8293 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6612 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 28.4409 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6951 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9439 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.1024 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5366 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5986 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 61.8436 -DE/DX = -0.0001 ! ! D27 D(3,4,11,18) 166.3875 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2039 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -110.3539 -DE/DX = -0.0001 ! ! D30 D(5,4,11,18) -5.81 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1701 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9458 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4963 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3877 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) -56.6502 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) 66.948 -DE/DX = 0.0 ! ! D37 D(18,11,15,16) 179.4659 -DE/DX = 0.0 ! ! 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WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 11:35:13 2018.