Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8676. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\XylyleneDA1-1-pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity ---------------------------------------------------- 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=2,140=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=1,135=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 0.6043 -1.08691 1.11465 C -0.59771 -0.62401 0.64861 C -0.87333 0.80353 0.52428 C 0.07156 1.73511 0.87426 H -1.3843 -2.61552 0.22075 H 0.85045 -2.1401 1.11931 C -1.59264 -1.55187 0.11353 C -2.10475 1.21222 -0.14069 H 0.87664 1.54421 1.57503 C -2.99802 0.30557 -0.60362 C -2.73319 -1.11157 -0.46845 H -2.28215 2.28369 -0.23984 H -3.92573 0.60707 -1.08436 H -3.48231 -1.80479 -0.85119 S 1.987 -0.15543 -0.61432 O 1.45855 1.19523 -0.51628 O 3.25157 -0.66226 -0.19294 H -0.0211 2.77953 0.59883 H 1.23823 -0.52339 1.78888 Add virtual bond connecting atoms O16 and C4 Dist= 3.85D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3698 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0816 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0835 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4592 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4619 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3723 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4579 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0843 calculate D2E/DX2 analytically ! ! R9 R(4,16) 2.0369 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0841 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.354 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3544 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.448 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0875 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4537 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.426 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.0215 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 123.3233 calculate D2E/DX2 analytically ! ! A3 A(6,1,19) 111.7528 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6912 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.4818 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.4637 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.8194 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.2056 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.5039 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 123.8183 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 96.5938 calculate D2E/DX2 analytically ! ! A12 A(3,4,18) 122.03 calculate D2E/DX2 analytically ! ! A13 A(9,4,16) 83.624 calculate D2E/DX2 analytically ! ! A14 A(9,4,18) 113.4085 calculate D2E/DX2 analytically ! ! A15 A(16,4,18) 98.0541 calculate D2E/DX2 analytically ! ! A16 A(2,7,5) 116.9763 calculate D2E/DX2 analytically ! ! A17 A(2,7,11) 121.6144 calculate D2E/DX2 analytically ! ! A18 A(5,7,11) 121.3994 calculate D2E/DX2 analytically ! ! A19 A(3,8,10) 121.6901 calculate D2E/DX2 analytically ! ! A20 A(3,8,12) 117.0183 calculate D2E/DX2 analytically ! ! A21 A(10,8,12) 121.2881 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 120.1744 calculate D2E/DX2 analytically ! ! A23 A(8,10,13) 121.8805 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 117.9451 calculate D2E/DX2 analytically ! ! A25 A(7,11,10) 120.8258 calculate D2E/DX2 analytically ! ! A26 A(7,11,14) 121.5333 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 117.6409 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 129.2469 calculate D2E/DX2 analytically ! ! A29 A(4,16,15) 122.6738 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -173.9527 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -1.0488 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 26.9339 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,7) -160.1623 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -0.0342 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) 172.1295 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) -173.1431 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) -0.9794 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) 7.4843 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) -173.6396 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) -179.3192 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) -0.4431 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) -23.822 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) 62.9033 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,18) 166.7121 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,9) 164.1943 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,16) -109.0804 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,18) -5.2716 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,10) 1.811 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,12) -178.8652 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,10) 174.0005 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,12) -6.6758 calculate D2E/DX2 analytically ! ! D23 D(3,4,16,15) -56.6549 calculate D2E/DX2 analytically ! ! D24 D(9,4,16,15) 66.7696 calculate D2E/DX2 analytically ! ! D25 D(18,4,16,15) 179.5952 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,10) 1.125 calculate D2E/DX2 analytically ! ! D27 D(2,7,11,14) -178.9042 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,10) 179.9515 calculate D2E/DX2 analytically ! ! D29 D(5,7,11,14) -0.0777 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,11) -1.1829 calculate D2E/DX2 analytically ! ! D31 D(3,8,10,13) 178.8993 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,11) 179.5221 calculate D2E/DX2 analytically ! ! D33 D(12,8,10,13) -0.3957 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,7) -0.3126 calculate D2E/DX2 analytically ! ! D35 D(8,10,11,14) 179.7156 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,7) 179.6085 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,14) -0.3634 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,4) -103.7348 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 0.604303 -1.086906 1.114648 2 6 0 -0.597705 -0.624009 0.648609 3 6 0 -0.873329 0.803530 0.524278 4 6 0 0.071560 1.735108 0.874257 5 1 0 -1.384304 -2.615522 0.220754 6 1 0 0.850451 -2.140096 1.119306 7 6 0 -1.592641 -1.551874 0.113533 8 6 0 -2.104746 1.212222 -0.140687 9 1 0 0.876644 1.544207 1.575026 10 6 0 -2.998022 0.305568 -0.603621 11 6 0 -2.733194 -1.111569 -0.468447 12 1 0 -2.282152 2.283688 -0.239839 13 1 0 -3.925730 0.607073 -1.084363 14 1 0 -3.482308 -1.804785 -0.851191 15 16 0 1.986998 -0.155431 -0.614319 16 8 0 1.458553 1.195234 -0.516276 17 8 0 3.251566 -0.662264 -0.192938 18 1 0 -0.021102 2.779526 0.598826 19 1 0 1.238229 -0.523385 1.788882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369777 0.000000 3 C 2.470968 1.459210 0.000000 4 C 2.881903 2.462573 1.372275 0.000000 5 H 2.662756 2.183557 3.470323 4.634068 0.000000 6 H 1.081582 2.148774 3.462717 3.960294 2.455108 7 C 2.458656 1.461895 2.496808 3.761983 1.089150 8 C 3.768395 2.503179 1.457942 2.457606 3.911688 9 H 2.684934 2.780848 2.171423 1.084288 4.924356 10 C 4.227077 2.862467 2.456510 3.694596 3.437506 11 C 3.694007 2.458829 2.848193 4.215812 2.134567 12 H 4.639737 3.475831 2.181634 2.661223 5.002053 13 H 5.312854 3.948988 3.455933 4.592056 4.306657 14 H 4.591325 3.458983 3.937257 5.304526 2.491582 15 S 2.401836 2.914660 3.224512 3.075532 4.256180 16 O 2.932204 2.982415 2.583381 2.036859 4.811124 17 O 2.982969 3.940375 4.435956 4.122952 5.047539 18 H 3.950506 3.452390 2.153232 1.084093 5.577437 19 H 1.083517 2.163562 2.796177 2.701564 3.703207 6 7 8 9 10 6 H 0.000000 7 C 2.706711 0.000000 8 C 4.643146 2.822606 0.000000 9 H 3.712473 4.221261 3.455803 0.000000 10 C 4.874474 2.437108 1.354353 4.614517 0.000000 11 C 4.052325 1.354042 2.429481 4.925430 1.447993 12 H 5.588411 3.913034 1.090570 3.717332 2.134892 13 H 5.934223 3.396956 2.138390 5.568965 1.087502 14 H 4.771592 2.136703 3.391876 6.008555 2.179315 15 S 2.869859 3.910708 4.340181 2.985781 5.006302 16 O 3.764219 4.153679 3.583079 2.198623 4.545349 17 O 3.109875 4.934741 5.675078 3.692488 6.337406 18 H 5.023264 4.633171 2.710146 1.812437 4.053196 19 H 1.792333 3.446507 4.232145 2.109838 4.935287 11 12 13 14 15 11 C 0.000000 12 H 3.432706 0.000000 13 H 2.180648 2.495117 0.000000 14 H 1.090052 4.304618 2.463341 0.000000 15 S 4.818266 4.931042 5.980193 5.717498 0.000000 16 O 4.784806 3.905640 5.446022 5.790025 1.453672 17 O 6.007922 6.269200 7.342985 6.861757 1.426034 18 H 4.861598 2.462024 4.774809 5.924391 3.757414 19 H 4.605833 4.938466 6.016639 5.558367 2.543899 16 17 18 19 16 O 0.000000 17 O 2.601873 0.000000 18 H 2.437788 4.814890 0.000000 19 H 2.883738 2.828502 3.729795 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604303 -1.086906 1.114648 2 6 0 -0.597705 -0.624009 0.648609 3 6 0 -0.873329 0.803530 0.524278 4 6 0 0.071560 1.735108 0.874257 5 1 0 -1.384304 -2.615522 0.220754 6 1 0 0.850451 -2.140096 1.119306 7 6 0 -1.592641 -1.551874 0.113533 8 6 0 -2.104746 1.212222 -0.140687 9 1 0 0.876644 1.544207 1.575026 10 6 0 -2.998022 0.305568 -0.603621 11 6 0 -2.733194 -1.111569 -0.468447 12 1 0 -2.282152 2.283688 -0.239839 13 1 0 -3.925730 0.607073 -1.084363 14 1 0 -3.482308 -1.804785 -0.851191 15 16 0 1.986998 -0.155431 -0.614319 16 8 0 1.458553 1.195234 -0.516276 17 8 0 3.251566 -0.662264 -0.192938 18 1 0 -0.021102 2.779526 0.598826 19 1 0 1.238229 -0.523385 1.788882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0010016 0.6903913 0.5925331 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 337.2656620304 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) = -0.356598642321E-02 A.U. after 22 cycles NFock= 21 Conv=0.71D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=5.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.81D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.60D-06 Max=9.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.34D-06 Max=2.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.60D-07 Max=5.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.50D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.17D-08 Max=3.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=4.59D-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 -- -1.17105 -1.10100 -1.08365 -1.01709 -0.99082 Alpha occ. eigenvalues -- -0.90436 -0.84731 -0.77452 -0.74895 -0.71694 Alpha occ. eigenvalues -- -0.63560 -0.61241 -0.59244 -0.56354 -0.54615 Alpha occ. eigenvalues -- -0.54128 -0.52989 -0.51886 -0.51216 -0.49635 Alpha occ. eigenvalues -- -0.48133 -0.45665 -0.44626 -0.43488 -0.42951 Alpha occ. eigenvalues -- -0.40001 -0.37893 -0.34476 -0.31168 Alpha virt. eigenvalues -- -0.03577 -0.01606 0.02113 0.03148 0.04118 Alpha virt. eigenvalues -- 0.08952 0.10066 0.14031 0.14180 0.15801 Alpha virt. eigenvalues -- 0.16722 0.18133 0.18717 0.19135 0.20483 Alpha virt. eigenvalues -- 0.20667 0.21078 0.21183 0.21398 0.22131 Alpha virt. eigenvalues -- 0.22281 0.22427 0.23626 0.27761 0.28712 Alpha virt. eigenvalues -- 0.29262 0.29860 0.32943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.540539 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.798037 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.149336 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.084233 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.840120 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824732 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.258086 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.068666 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854069 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.222507 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.057367 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857546 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 0.846102 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859214 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.809168 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.629356 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624324 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852659 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823940 Mulliken charges: 1 1 C -0.540539 2 C 0.201963 3 C -0.149336 4 C -0.084233 5 H 0.159880 6 H 0.175268 7 C -0.258086 8 C -0.068666 9 H 0.145931 10 C -0.222507 11 C -0.057367 12 H 0.142454 13 H 0.153898 14 H 0.140786 15 S 1.190832 16 O -0.629356 17 O -0.624324 18 H 0.147341 19 H 0.176060 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.189211 2 C 0.201963 3 C -0.149336 4 C 0.209039 7 C -0.098205 8 C 0.073788 10 C -0.068609 11 C 0.083419 15 S 1.190832 16 O -0.629356 17 O -0.624324 APT charges: 1 1 C -0.540539 2 C 0.201963 3 C -0.149336 4 C -0.084233 5 H 0.159880 6 H 0.175268 7 C -0.258086 8 C -0.068666 9 H 0.145931 10 C -0.222507 11 C -0.057367 12 H 0.142454 13 H 0.153898 14 H 0.140786 15 S 1.190832 16 O -0.629356 17 O -0.624324 18 H 0.147341 19 H 0.176060 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.189211 2 C 0.201963 3 C -0.149336 4 C 0.209039 7 C -0.098205 8 C 0.073788 10 C -0.068609 11 C 0.083419 15 S 1.190832 16 O -0.629356 17 O -0.624324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5208 Y= 0.6630 Z= -0.5099 Tot= 2.6559 N-N= 3.372656620304D+02 E-N=-6.030505331397D+02 KE=-3.431117093181D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 126.959 -15.475 106.674 18.849 -1.646 38.242 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 0.001334405 0.000782883 -0.001545547 2 6 -0.000071283 0.000021871 -0.000028921 3 6 0.000003188 0.000035732 -0.000026093 4 6 -0.000897041 0.000339186 0.000884679 5 1 0.000004563 0.000008788 0.000001120 6 1 0.000001925 0.000019947 0.000004465 7 6 0.000006256 0.000004546 -0.000004842 8 6 0.000012419 -0.000021301 0.000019226 9 1 0.000015562 0.000005378 -0.000005378 10 6 -0.000005900 0.000004863 0.000000150 11 6 -0.000012079 -0.000002219 0.000011891 12 1 0.000003408 0.000006140 -0.000000122 13 1 -0.000008057 -0.000001550 -0.000003682 14 1 -0.000003636 -0.000000155 -0.000011664 15 16 -0.001249052 -0.000825333 0.001613493 16 8 0.000885100 -0.000352406 -0.000891007 17 8 -0.000017465 -0.000000251 -0.000013613 18 1 -0.000004565 -0.000021562 -0.000005469 19 1 0.000002254 -0.000004558 0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613493 RMS 0.000478351 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 0.006011844 RMS 0.001172623 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 --- -0.05954 0.00626 0.00764 0.00872 0.01101 Eigenvalues --- 0.01683 0.01979 0.02269 0.02280 0.02383 Eigenvalues --- 0.02553 0.02788 0.03048 0.03281 0.04080 Eigenvalues --- 0.04857 0.06374 0.06969 0.07931 0.08368 Eigenvalues --- 0.10278 0.10661 0.10790 0.10946 0.11165 Eigenvalues --- 0.11206 0.14102 0.14813 0.14987 0.16457 Eigenvalues --- 0.19597 0.23819 0.25947 0.26246 0.26388 Eigenvalues --- 0.26716 0.27409 0.27506 0.27877 0.28051 Eigenvalues --- 0.29822 0.40329 0.41418 0.42826 0.45380 Eigenvalues --- 0.49613 0.62229 0.64066 0.67527 0.70908 Eigenvalues --- 0.86222 Eigenvectors required to have negative eigenvalues: R9 D3 D4 D13 R18 1 0.72789 -0.32302 -0.27178 0.20581 -0.18501 A28 D16 R1 R6 R4 1 0.15999 0.15785 -0.13550 -0.12269 0.12211 RFO step: Lambda0=1.135978009D-04 Lambda=-4.47815903D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02074602 RMS(Int)= 0.00018590 Iteration 2 RMS(Cart)= 0.00023284 RMS(Int)= 0.00006276 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58850 0.00038 0.00000 0.00358 0.00358 2.59209 R2 2.04389 -0.00002 0.00000 0.00181 0.00181 2.04571 R3 2.04755 0.00000 0.00000 0.00292 0.00292 2.05047 R4 2.75751 -0.00096 0.00000 0.00073 0.00073 2.75823 R5 2.76258 -0.00009 0.00000 -0.00132 -0.00132 2.76126 R6 2.59322 -0.00105 0.00000 -0.00390 -0.00390 2.58933 R7 2.75511 -0.00016 0.00000 0.00175 0.00175 2.75686 R8 2.04901 0.00001 0.00000 -0.00085 -0.00085 2.04816 R9 3.84911 -0.00043 0.00000 0.08140 0.08140 3.93051 R10 2.04864 -0.00002 0.00000 -0.00075 -0.00075 2.04789 R11 2.05820 -0.00001 0.00000 0.00021 0.00021 2.05841 R12 2.55877 0.00017 0.00000 0.00029 0.00029 2.55906 R13 2.55936 0.00011 0.00000 -0.00048 -0.00048 2.55888 R14 2.06088 0.00001 0.00000 0.00014 0.00014 2.06101 R15 2.73631 0.00026 0.00000 0.00017 0.00017 2.73648 R16 2.05508 0.00001 0.00000 0.00034 0.00034 2.05542 R17 2.05990 0.00001 0.00000 0.00021 0.00021 2.06011 R18 2.74704 0.00020 0.00000 -0.00008 -0.00008 2.74697 R19 2.69481 -0.00002 0.00000 0.00338 0.00338 2.69819 A1 2.12968 0.00001 0.00000 -0.00288 -0.00306 2.12661 A2 2.15240 0.00000 0.00000 -0.00542 -0.00561 2.14679 A3 1.95045 -0.00001 0.00000 -0.00217 -0.00237 1.94809 A4 2.12391 -0.00128 0.00000 -0.00134 -0.00134 2.12257 A5 2.10280 0.00106 0.00000 0.00016 0.00016 2.10297 A6 2.05013 0.00015 0.00000 0.00081 0.00081 2.05094 A7 2.10870 -0.00277 0.00000 0.00164 0.00164 2.11033 A8 2.06308 0.00049 0.00000 -0.00098 -0.00098 2.06210 A9 2.10319 0.00220 0.00000 -0.00026 -0.00026 2.10293 A10 2.16104 -0.00026 0.00000 0.00379 0.00349 2.16453 A11 1.68588 -0.00462 0.00000 -0.01403 -0.01398 1.67190 A12 2.12982 0.00058 0.00000 0.00167 0.00161 2.13143 A13 1.45951 0.00005 0.00000 -0.02795 -0.02790 1.43161 A14 1.97935 -0.00010 0.00000 -0.00108 -0.00109 1.97826 A15 1.71137 0.00364 0.00000 0.01735 0.01736 1.72872 A16 2.04162 0.00013 0.00000 0.00036 0.00036 2.04198 A17 2.12257 -0.00028 0.00000 -0.00002 -0.00002 2.12255 A18 2.11882 0.00016 0.00000 -0.00033 -0.00033 2.11849 A19 2.12389 -0.00040 0.00000 0.00004 0.00004 2.12393 A20 2.04236 0.00020 0.00000 -0.00046 -0.00046 2.04189 A21 2.11688 0.00020 0.00000 0.00043 0.00043 2.11731 A22 2.09744 -0.00001 0.00000 0.00020 0.00020 2.09764 A23 2.12722 0.00001 0.00000 -0.00002 -0.00002 2.12720 A24 2.05853 0.00000 0.00000 -0.00018 -0.00018 2.05835 A25 2.10881 0.00004 0.00000 -0.00002 -0.00002 2.10879 A26 2.12116 -0.00001 0.00000 -0.00001 -0.00001 2.12114 A27 2.05322 -0.00003 0.00000 0.00003 0.00003 2.05325 A28 2.25578 0.00002 0.00000 -0.00837 -0.00837 2.24742 A29 2.14106 -0.00601 0.00000 -0.01297 -0.01297 2.12809 D1 -3.03605 0.00036 0.00000 -0.01101 -0.01098 -3.04703 D2 -0.01831 -0.00036 0.00000 -0.01450 -0.01447 -0.03278 D3 0.47008 0.00036 0.00000 0.02588 0.02585 0.49594 D4 -2.79536 -0.00036 0.00000 0.02238 0.02235 -2.77301 D5 -0.00060 -0.00077 0.00000 -0.00400 -0.00400 -0.00460 D6 3.00423 -0.00118 0.00000 -0.00072 -0.00072 3.00351 D7 -3.02192 -0.00013 0.00000 -0.00057 -0.00057 -3.02249 D8 -0.01709 -0.00055 0.00000 0.00272 0.00272 -0.01438 D9 0.13063 0.00072 0.00000 0.00138 0.00138 0.13201 D10 -3.03058 0.00093 0.00000 0.00143 0.00143 -3.02915 D11 -3.12971 -0.00008 0.00000 -0.00212 -0.00212 -3.13183 D12 -0.00773 0.00013 0.00000 -0.00207 -0.00208 -0.00981 D13 -0.41577 -0.00024 0.00000 0.02273 0.02276 -0.39301 D14 1.09787 -0.00327 0.00000 -0.02000 -0.02002 1.07785 D15 2.90968 -0.00181 0.00000 -0.00798 -0.00799 2.90169 D16 2.86573 0.00033 0.00000 0.01943 0.01945 2.88518 D17 -1.90381 -0.00270 0.00000 -0.02331 -0.02333 -1.92714 D18 -0.09201 -0.00124 0.00000 -0.01129 -0.01130 -0.10330 D19 0.03161 0.00062 0.00000 -0.00190 -0.00190 0.02971 D20 -3.12179 0.00040 0.00000 -0.00129 -0.00129 -3.12307 D21 3.03688 -0.00020 0.00000 0.00152 0.00152 3.03840 D22 -0.11651 -0.00041 0.00000 0.00214 0.00214 -0.11438 D23 -0.98881 0.00019 0.00000 0.00186 0.00163 -0.98718 D24 1.16535 0.00019 0.00000 0.00468 0.00496 1.17031 D25 3.13453 -0.00012 0.00000 -0.00046 -0.00051 3.13402 D26 0.01964 0.00024 0.00000 0.00048 0.00048 0.02011 D27 -3.12247 -0.00005 0.00000 0.00013 0.00013 -3.12234 D28 3.14075 0.00045 0.00000 0.00053 0.00053 3.14128 D29 -0.00136 0.00017 0.00000 0.00019 0.00019 -0.00117 D30 -0.02064 -0.00025 0.00000 0.00026 0.00026 -0.02038 D31 3.12238 -0.00020 0.00000 0.00083 0.00083 3.12321 D32 3.13325 -0.00003 0.00000 -0.00037 -0.00037 3.13288 D33 -0.00691 0.00002 0.00000 0.00019 0.00019 -0.00671 D34 -0.00546 -0.00018 0.00000 0.00048 0.00048 -0.00497 D35 3.13663 0.00009 0.00000 0.00081 0.00081 3.13744 D36 3.13476 -0.00023 0.00000 -0.00006 -0.00006 3.13470 D37 -0.00634 0.00005 0.00000 0.00027 0.00027 -0.00607 D38 -1.81051 -0.00001 0.00000 -0.01217 -0.01217 -1.82268 Item Value Threshold Converged? Maximum Force 0.006012 0.000450 NO RMS Force 0.001173 0.000300 NO Maximum Displacement 0.073481 0.001800 NO RMS Displacement 0.020823 0.001200 NO Predicted change in Energy=-1.692667D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.616387 -1.072723 1.097979 2 6 0 -0.593184 -0.615285 0.640617 3 6 0 -0.877609 0.811683 0.525368 4 6 0 0.059588 1.746991 0.877990 5 1 0 -1.366554 -2.609306 0.202020 6 1 0 0.863188 -2.126739 1.104140 7 6 0 -1.582847 -1.546318 0.103183 8 6 0 -2.115890 1.215796 -0.131630 9 1 0 0.880189 1.556001 1.559782 10 6 0 -3.004462 0.305776 -0.596267 11 6 0 -2.728979 -1.110371 -0.471427 12 1 0 -2.300961 2.286708 -0.223265 13 1 0 -3.936397 0.603623 -1.071487 14 1 0 -3.474580 -1.806512 -0.856036 15 16 0 1.982790 -0.194316 -0.595099 16 8 0 1.475767 1.166489 -0.530409 17 8 0 3.246411 -0.699103 -0.162515 18 1 0 -0.036256 2.790845 0.603069 19 1 0 1.236472 -0.512922 1.790423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371674 0.000000 3 C 2.472021 1.459595 0.000000 4 C 2.882569 2.462276 1.370212 0.000000 5 H 2.663811 2.183252 3.470848 4.633373 0.000000 6 H 1.082542 2.149503 3.464054 3.962662 2.453251 7 C 2.459784 1.461195 2.497152 3.760824 1.089263 8 C 3.770225 2.503569 1.458867 2.456462 3.912063 9 H 2.681985 2.780319 2.171146 1.083837 4.923531 10 C 4.228626 2.862254 2.457135 3.693093 3.437690 11 C 3.695393 2.458328 2.848765 4.214445 2.134605 12 H 4.641377 3.476257 2.182220 2.660122 5.002493 13 H 5.314561 3.948939 3.456794 4.590823 4.306835 14 H 4.592671 3.458530 3.937953 5.303260 2.491532 15 S 2.346310 2.887880 3.232547 3.104411 4.205435 16 O 2.899009 2.970956 2.603638 2.079936 4.782454 17 O 2.940317 3.923586 4.445581 4.149923 5.006117 18 H 3.949434 3.451565 2.151975 1.083697 5.576035 19 H 1.085063 2.163371 2.797192 2.706436 3.700487 6 7 8 9 10 6 H 0.000000 7 C 2.705898 0.000000 8 C 4.644843 2.822862 0.000000 9 H 3.710858 4.220499 3.457326 0.000000 10 C 4.875164 2.437309 1.354099 4.615422 0.000000 11 C 4.052046 1.354196 2.429484 4.925591 1.448085 12 H 5.590380 3.913355 1.090642 3.719262 2.134978 13 H 5.935001 3.397248 2.138302 5.570467 1.087681 14 H 4.770855 2.136926 3.391924 6.008883 2.179508 15 S 2.806275 3.876761 4.359174 2.987114 5.012263 16 O 3.727244 4.137134 3.614063 2.208015 4.562633 17 O 3.053246 4.910203 5.694037 3.694699 6.345970 18 H 5.024211 4.631718 2.710247 1.811080 4.052681 19 H 1.792967 3.444307 4.233331 2.112007 4.934783 11 12 13 14 15 11 C 0.000000 12 H 3.432918 0.000000 13 H 2.180758 2.495377 0.000000 14 H 1.090163 4.304907 2.463422 0.000000 15 S 4.801586 4.964299 5.991697 5.696503 0.000000 16 O 4.781993 3.951317 5.468190 5.783658 1.453632 17 O 5.997487 6.300166 7.356362 6.846827 1.427822 18 H 4.860534 2.462900 4.774849 5.923407 3.797807 19 H 4.604098 4.940274 6.016293 5.556180 2.519765 16 17 18 19 16 O 0.000000 17 O 2.598260 0.000000 18 H 2.491891 4.851984 0.000000 19 H 2.874708 2.808644 3.734236 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633279 -1.040938 1.106710 2 6 0 -0.583456 -0.604982 0.647375 3 6 0 -0.886114 0.816601 0.513509 4 6 0 0.040478 1.768305 0.849911 5 1 0 -1.333267 -2.614359 0.238996 6 1 0 0.893279 -2.091607 1.126500 7 6 0 -1.563185 -1.555617 0.126306 8 6 0 -2.131560 1.196128 -0.144606 9 1 0 0.865695 1.596996 1.531361 10 6 0 -3.010226 0.268768 -0.593532 11 6 0 -2.716613 -1.141975 -0.450192 12 1 0 -2.330335 2.263281 -0.250314 13 1 0 -3.947410 0.548377 -1.069508 14 1 0 -3.454727 -1.852606 -0.822547 15 16 0 1.982874 -0.169008 -0.603116 16 8 0 1.459071 1.186129 -0.555365 17 8 0 3.254164 -0.651973 -0.168097 18 1 0 -0.069353 2.806988 0.560993 19 1 0 1.248632 -0.463940 1.789188 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0106969 0.6912254 0.5921891 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 337.3339185599 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: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\XylyleneDA1-1-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.009209 -0.000437 -0.003863 Ang= 1.15 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) = -0.372657808458E-02 A.U. after 15 cycles NFock= 14 Conv=0.89D-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 0.000103754 -0.000082420 0.000033069 2 6 -0.000249207 0.000082147 -0.000042460 3 6 -0.000156261 -0.000158231 -0.000055082 4 6 0.000144581 0.000047862 -0.000049366 5 1 -0.000001086 -0.000000164 -0.000001487 6 1 -0.000044771 -0.000083657 0.000086499 7 6 0.000049185 0.000018389 0.000043266 8 6 0.000044812 0.000001735 0.000038187 9 1 0.000021067 0.000004060 0.000029437 10 6 -0.000015253 -0.000043000 -0.000007961 11 6 -0.000029420 0.000037728 -0.000014035 12 1 -0.000000636 -0.000000250 -0.000000073 13 1 0.000001021 0.000000011 -0.000000168 14 1 0.000000415 -0.000000703 -0.000001456 15 16 0.000136074 -0.000015853 -0.000223199 16 8 -0.000012606 0.000146294 -0.000013267 17 8 0.000070058 -0.000018256 0.000027546 18 1 -0.000041749 0.000053303 0.000054456 19 1 -0.000019979 0.000011006 0.000096093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249207 RMS 0.000073937 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 0.000725654 RMS 0.000162673 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 --- -0.06214 0.00626 0.00765 0.00872 0.01101 Eigenvalues --- 0.01684 0.01971 0.02271 0.02276 0.02384 Eigenvalues --- 0.02599 0.02784 0.03049 0.03271 0.04084 Eigenvalues --- 0.04850 0.06374 0.06965 0.07943 0.08375 Eigenvalues --- 0.10283 0.10676 0.10824 0.10946 0.11167 Eigenvalues --- 0.11206 0.14101 0.14813 0.14987 0.16458 Eigenvalues --- 0.19606 0.23852 0.25961 0.26246 0.26390 Eigenvalues --- 0.26720 0.27414 0.27505 0.27877 0.28051 Eigenvalues --- 0.29882 0.40330 0.41419 0.42860 0.45380 Eigenvalues --- 0.49634 0.62302 0.64066 0.67530 0.70915 Eigenvalues --- 0.86549 Eigenvectors required to have negative eigenvalues: R9 D3 D4 D13 R18 1 0.74316 -0.30519 -0.25494 0.21097 -0.18378 D16 A28 R1 R6 R4 1 0.16043 0.15455 -0.13351 -0.12215 0.12142 RFO step: Lambda0=1.625113082D-06 Lambda=-4.27716960D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00160298 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59209 0.00016 0.00000 0.00032 0.00032 2.59241 R2 2.04571 0.00007 0.00000 0.00010 0.00010 2.04580 R3 2.05047 0.00006 0.00000 0.00000 0.00000 2.05048 R4 2.75823 0.00007 0.00000 -0.00043 -0.00043 2.75780 R5 2.76126 -0.00003 0.00000 -0.00017 -0.00017 2.76109 R6 2.58933 0.00032 0.00000 0.00067 0.00067 2.58999 R7 2.75686 -0.00001 0.00000 -0.00033 -0.00033 2.75653 R8 2.04816 0.00003 0.00000 0.00017 0.00017 2.04833 R9 3.93051 0.00024 0.00000 -0.00518 -0.00518 3.92533 R10 2.04789 0.00004 0.00000 0.00016 0.00016 2.04806 R11 2.05841 0.00000 0.00000 -0.00002 -0.00002 2.05839 R12 2.55906 0.00001 0.00000 0.00012 0.00012 2.55918 R13 2.55888 0.00001 0.00000 0.00015 0.00015 2.55903 R14 2.06101 0.00000 0.00000 -0.00001 -0.00001 2.06101 R15 2.73648 -0.00007 0.00000 -0.00017 -0.00017 2.73632 R16 2.05542 0.00000 0.00000 -0.00002 -0.00002 2.05539 R17 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R18 2.74697 0.00011 0.00000 0.00063 0.00063 2.74759 R19 2.69819 0.00008 0.00000 0.00008 0.00008 2.69827 A1 2.12661 -0.00004 0.00000 -0.00027 -0.00027 2.12634 A2 2.14679 -0.00003 0.00000 -0.00017 -0.00017 2.14663 A3 1.94809 0.00002 0.00000 -0.00010 -0.00010 1.94798 A4 2.12257 0.00016 0.00000 -0.00007 -0.00007 2.12250 A5 2.10297 -0.00014 0.00000 0.00008 0.00008 2.10305 A6 2.05094 -0.00001 0.00000 0.00003 0.00003 2.05097 A7 2.11033 0.00037 0.00000 -0.00021 -0.00021 2.11012 A8 2.06210 -0.00006 0.00000 0.00018 0.00018 2.06227 A9 2.10293 -0.00030 0.00000 0.00008 0.00008 2.10301 A10 2.16453 0.00006 0.00000 -0.00018 -0.00018 2.16435 A11 1.67190 0.00067 0.00000 0.00135 0.00135 1.67325 A12 2.13143 -0.00009 0.00000 -0.00019 -0.00020 2.13124 A13 1.43161 -0.00004 0.00000 0.00146 0.00146 1.43308 A14 1.97826 0.00000 0.00000 -0.00006 -0.00006 1.97820 A15 1.72872 -0.00045 0.00000 0.00015 0.00015 1.72887 A16 2.04198 -0.00002 0.00000 0.00010 0.00010 2.04208 A17 2.12255 0.00004 0.00000 -0.00007 -0.00007 2.12248 A18 2.11849 -0.00002 0.00000 -0.00003 -0.00003 2.11846 A19 2.12393 0.00006 0.00000 -0.00008 -0.00008 2.12385 A20 2.04189 -0.00003 0.00000 0.00014 0.00014 2.04203 A21 2.11731 -0.00003 0.00000 -0.00006 -0.00006 2.11724 A22 2.09764 -0.00001 0.00000 -0.00005 -0.00005 2.09759 A23 2.12720 0.00001 0.00000 -0.00003 -0.00003 2.12716 A24 2.05835 0.00001 0.00000 0.00009 0.00009 2.05843 A25 2.10879 -0.00002 0.00000 0.00000 0.00000 2.10879 A26 2.12114 0.00001 0.00000 -0.00005 -0.00005 2.12109 A27 2.05325 0.00001 0.00000 0.00006 0.00006 2.05331 A28 2.24742 -0.00003 0.00000 -0.00049 -0.00049 2.24693 A29 2.12809 0.00073 0.00000 0.00012 0.00012 2.12821 D1 -3.04703 -0.00015 0.00000 -0.00134 -0.00134 -3.04837 D2 -0.03278 -0.00004 0.00000 -0.00089 -0.00089 -0.03367 D3 0.49594 0.00002 0.00000 0.00036 0.00036 0.49629 D4 -2.77301 0.00012 0.00000 0.00082 0.00082 -2.77219 D5 -0.00460 0.00010 0.00000 0.00035 0.00035 -0.00425 D6 3.00351 0.00017 0.00000 0.00074 0.00074 3.00425 D7 -3.02249 0.00000 0.00000 -0.00010 -0.00010 -3.02258 D8 -0.01438 0.00007 0.00000 0.00029 0.00029 -0.01409 D9 0.13201 -0.00010 0.00000 -0.00071 -0.00071 0.13130 D10 -3.02915 -0.00013 0.00000 -0.00066 -0.00066 -3.02982 D11 -3.13183 0.00001 0.00000 -0.00027 -0.00027 -3.13211 D12 -0.00981 -0.00001 0.00000 -0.00023 -0.00023 -0.01004 D13 -0.39301 0.00002 0.00000 -0.00141 -0.00141 -0.39442 D14 1.07785 0.00042 0.00000 0.00125 0.00125 1.07910 D15 2.90169 0.00030 0.00000 0.00228 0.00228 2.90397 D16 2.88518 -0.00007 0.00000 -0.00181 -0.00181 2.88336 D17 -1.92714 0.00033 0.00000 0.00085 0.00085 -1.92629 D18 -0.10330 0.00021 0.00000 0.00188 0.00188 -0.10142 D19 0.02971 -0.00008 0.00000 -0.00015 -0.00015 0.02955 D20 -3.12307 -0.00006 0.00000 -0.00013 -0.00013 -3.12320 D21 3.03840 0.00004 0.00000 0.00021 0.00021 3.03861 D22 -0.11438 0.00006 0.00000 0.00024 0.00024 -0.11414 D23 -0.98718 -0.00003 0.00000 -0.00117 -0.00117 -0.98835 D24 1.17031 -0.00004 0.00000 -0.00144 -0.00144 1.16887 D25 3.13402 0.00000 0.00000 -0.00135 -0.00135 3.13267 D26 0.02011 -0.00004 0.00000 0.00002 0.00002 0.02013 D27 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D28 3.14128 -0.00006 0.00000 0.00007 0.00007 3.14135 D29 -0.00117 -0.00002 0.00000 0.00004 0.00004 -0.00112 D30 -0.02038 0.00004 0.00000 -0.00006 -0.00006 -0.02044 D31 3.12321 0.00003 0.00000 -0.00004 -0.00004 3.12318 D32 3.13288 0.00001 0.00000 -0.00008 -0.00008 3.13280 D33 -0.00671 0.00000 0.00000 -0.00006 -0.00006 -0.00678 D34 -0.00497 0.00002 0.00000 0.00013 0.00013 -0.00485 D35 3.13744 -0.00001 0.00000 0.00015 0.00015 3.13759 D36 3.13470 0.00003 0.00000 0.00011 0.00011 3.13480 D37 -0.00607 0.00000 0.00000 0.00013 0.00013 -0.00595 D38 -1.82268 0.00000 0.00000 0.00216 0.00216 -1.82052 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.007854 0.001800 NO RMS Displacement 0.001602 0.001200 NO Predicted change in Energy=-1.325980D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.615930 -1.073732 1.098059 2 6 0 -0.593498 -0.615936 0.640166 3 6 0 -0.877206 0.810899 0.524386 4 6 0 0.060894 1.745929 0.876712 5 1 0 -1.367771 -2.609749 0.202329 6 1 0 0.861602 -2.128054 1.105685 7 6 0 -1.583622 -1.546694 0.103353 8 6 0 -2.115381 1.215527 -0.132113 9 1 0 0.880705 1.554768 1.559550 10 6 0 -3.004684 0.305781 -0.596124 11 6 0 -2.729810 -1.110370 -0.471010 12 1 0 -2.299973 2.286492 -0.224044 13 1 0 -3.936660 0.604007 -1.070996 14 1 0 -3.475805 -1.806327 -0.855182 15 16 0 1.984424 -0.191950 -0.595941 16 8 0 1.475409 1.168431 -0.530547 17 8 0 3.248230 -0.694947 -0.161678 18 1 0 -0.035499 2.790172 0.603118 19 1 0 1.235784 -0.513932 1.790716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371845 0.000000 3 C 2.471920 1.459367 0.000000 4 C 2.882282 2.462233 1.370565 0.000000 5 H 2.663973 2.183229 3.470620 4.633337 0.000000 6 H 1.082593 2.149541 3.463929 3.962488 2.453199 7 C 2.459911 1.461103 2.496905 3.760836 1.089253 8 C 3.770157 2.503357 1.458694 2.456670 3.911970 9 H 2.681808 2.780378 2.171442 1.083928 4.923505 10 C 4.228730 2.862130 2.456999 3.693378 3.437634 11 C 3.695578 2.458253 2.848548 4.214598 2.134636 12 H 4.641288 3.476061 2.182152 2.660369 5.002396 13 H 5.314667 3.948806 3.456632 4.591078 4.306829 14 H 4.592836 3.458437 3.937739 5.303416 2.491510 15 S 2.349457 2.890226 3.232610 3.102266 4.209537 16 O 2.901440 2.972358 2.602982 2.077194 4.784917 17 O 2.942688 3.925311 4.444939 4.146714 5.010632 18 H 3.949567 3.451711 2.152253 1.083784 5.576265 19 H 1.085066 2.163433 2.797052 2.706057 3.700530 6 7 8 9 10 6 H 0.000000 7 C 2.705877 0.000000 8 C 4.644793 2.822778 0.000000 9 H 3.710733 4.220484 3.457360 0.000000 10 C 4.875230 2.437283 1.354180 4.615533 0.000000 11 C 4.052146 1.354260 2.429439 4.925643 1.447996 12 H 5.590344 3.913268 1.090638 3.719320 2.135012 13 H 5.935100 3.397264 2.138345 5.570523 1.087668 14 H 4.770913 2.136950 3.391929 6.008916 2.179465 15 S 2.811541 3.880116 4.359418 2.985860 5.013874 16 O 3.731063 4.139010 3.613134 2.207133 4.562861 17 O 3.058757 4.913502 5.693777 3.691750 6.347372 18 H 5.024571 4.631939 2.710346 1.811192 4.052954 19 H 1.792949 3.444247 4.233037 2.111644 4.934623 11 12 13 14 15 11 C 0.000000 12 H 3.432845 0.000000 13 H 2.180724 2.495361 0.000000 14 H 1.090161 4.304890 2.463467 0.000000 15 S 4.804489 4.963571 5.993201 5.699783 0.000000 16 O 4.783341 3.949369 5.468195 5.785248 1.453963 17 O 6.000436 6.298843 7.357770 6.850457 1.427864 18 H 4.860791 2.462871 4.775042 5.923693 3.796167 19 H 4.604029 4.939961 6.016092 5.556089 2.521957 16 17 18 19 16 O 0.000000 17 O 2.598295 0.000000 18 H 2.489595 4.849107 0.000000 19 H 2.876809 2.809724 3.734121 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631350 -1.044724 1.105680 2 6 0 -0.584780 -0.606577 0.646316 3 6 0 -0.885284 0.815355 0.513804 4 6 0 0.043147 1.765406 0.851249 5 1 0 -1.337484 -2.614443 0.235952 6 1 0 0.889171 -2.095981 1.125552 7 6 0 -1.565890 -1.555251 0.124527 8 6 0 -2.130202 1.197538 -0.143390 9 1 0 0.867361 1.592186 1.533573 10 6 0 -3.010500 0.271938 -0.592993 11 6 0 -2.718923 -1.139298 -0.451250 12 1 0 -2.327420 2.265086 -0.247977 13 1 0 -3.947416 0.553510 -1.068311 14 1 0 -3.458120 -1.848501 -0.824170 15 16 0 1.983983 -0.168471 -0.603856 16 8 0 1.459553 1.186689 -0.553605 17 8 0 3.254928 -0.651484 -0.167745 18 1 0 -0.066172 2.804984 0.565041 19 1 0 1.247004 -0.469263 1.789187 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112612 0.6908334 0.5919276 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 337.3135054094 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: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\XylyleneDA1-1-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000756 0.000035 0.000308 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) = -0.372776646594E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-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 -0.000001174 0.000004356 -0.000002332 2 6 0.000011338 -0.000001580 -0.000006319 3 6 0.000008226 0.000014546 0.000009526 4 6 -0.000002513 -0.000000206 0.000001922 5 1 0.000000059 -0.000000067 0.000000151 6 1 0.000007433 0.000006499 -0.000008287 7 6 -0.000002345 -0.000001199 -0.000002196 8 6 -0.000002445 -0.000000591 -0.000003463 9 1 -0.000003721 -0.000000507 -0.000000660 10 6 0.000001150 0.000002753 0.000000533 11 6 0.000001426 -0.000001978 0.000000544 12 1 -0.000000058 0.000000060 -0.000000007 13 1 -0.000000120 0.000000042 0.000000027 14 1 -0.000000079 -0.000000019 0.000000055 15 16 -0.000012236 -0.000001278 0.000020606 16 8 -0.000004747 -0.000015942 0.000001937 17 8 -0.000003782 -0.000000480 -0.000000120 18 1 -0.000001317 -0.000003397 -0.000004426 19 1 0.000004903 -0.000001014 -0.000007492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020606 RMS 0.000005601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075750 RMS 0.000017577 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 --- -0.07003 0.00577 0.00750 0.00869 0.01101 Eigenvalues --- 0.01686 0.01973 0.02273 0.02275 0.02394 Eigenvalues --- 0.02629 0.02782 0.03050 0.03269 0.04080 Eigenvalues --- 0.04848 0.06382 0.06974 0.07950 0.08393 Eigenvalues --- 0.10293 0.10694 0.10941 0.10997 0.11183 Eigenvalues --- 0.11206 0.14101 0.14813 0.14987 0.16458 Eigenvalues --- 0.19631 0.23917 0.25990 0.26247 0.26394 Eigenvalues --- 0.26726 0.27424 0.27506 0.27878 0.28051 Eigenvalues --- 0.30021 0.40332 0.41421 0.42945 0.45380 Eigenvalues --- 0.49686 0.62466 0.64066 0.67543 0.70934 Eigenvalues --- 0.87325 Eigenvectors required to have negative eigenvalues: R9 D3 D4 D13 R18 1 -0.74726 0.28994 0.24358 -0.21113 0.18404 D16 A28 R1 R4 R6 1 -0.16281 -0.15222 0.13367 -0.12124 0.12102 RFO step: Lambda0=2.572880376D-08 Lambda=-5.48817402D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019201 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59241 0.00000 0.00000 -0.00001 -0.00001 2.59240 R2 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R3 2.05048 0.00000 0.00000 0.00001 0.00001 2.05049 R4 2.75780 -0.00001 0.00000 0.00004 0.00004 2.75785 R5 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R6 2.58999 -0.00003 0.00000 -0.00007 -0.00007 2.58993 R7 2.75653 0.00000 0.00000 0.00004 0.00004 2.75657 R8 2.04833 0.00000 0.00000 -0.00002 -0.00002 2.04830 R9 3.92533 -0.00002 0.00000 0.00068 0.00068 3.92601 R10 2.04806 0.00000 0.00000 -0.00001 -0.00001 2.04805 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R13 2.55903 0.00000 0.00000 -0.00002 -0.00002 2.55901 R14 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R15 2.73632 0.00001 0.00000 0.00001 0.00001 2.73633 R16 2.05539 0.00000 0.00000 0.00000 0.00000 2.05540 R17 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R18 2.74759 0.00000 0.00000 -0.00007 -0.00007 2.74753 R19 2.69827 0.00000 0.00000 0.00000 0.00000 2.69828 A1 2.12634 0.00001 0.00000 0.00004 0.00004 2.12638 A2 2.14663 0.00000 0.00000 0.00002 0.00002 2.14664 A3 1.94798 0.00000 0.00000 -0.00001 -0.00001 1.94797 A4 2.12250 -0.00002 0.00000 0.00002 0.00002 2.12252 A5 2.10305 0.00001 0.00000 -0.00002 -0.00002 2.10303 A6 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A7 2.11012 -0.00004 0.00000 0.00004 0.00004 2.11016 A8 2.06227 0.00001 0.00000 -0.00003 -0.00003 2.06225 A9 2.10301 0.00003 0.00000 -0.00002 -0.00002 2.10299 A10 2.16435 0.00000 0.00000 0.00003 0.00003 2.16438 A11 1.67325 -0.00008 0.00000 -0.00020 -0.00020 1.67305 A12 2.13124 0.00001 0.00000 -0.00002 -0.00002 2.13122 A13 1.43308 0.00000 0.00000 -0.00018 -0.00018 1.43289 A14 1.97820 0.00000 0.00000 0.00003 0.00003 1.97823 A15 1.72887 0.00006 0.00000 0.00014 0.00014 1.72901 A16 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 A17 2.12248 0.00000 0.00000 0.00001 0.00001 2.12249 A18 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A19 2.12385 -0.00001 0.00000 0.00001 0.00001 2.12387 A20 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A21 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A22 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A23 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A24 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05843 A25 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A26 2.12109 0.00000 0.00000 0.00001 0.00001 2.12109 A27 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A28 2.24693 0.00000 0.00000 0.00004 0.00004 2.24697 A29 2.12821 -0.00007 0.00000 0.00003 0.00003 2.12824 D1 -3.04837 0.00002 0.00000 0.00008 0.00008 -3.04829 D2 -0.03367 0.00000 0.00000 0.00008 0.00008 -0.03359 D3 0.49629 0.00000 0.00000 -0.00007 -0.00007 0.49622 D4 -2.77219 -0.00001 0.00000 -0.00007 -0.00007 -2.77226 D5 -0.00425 -0.00001 0.00000 0.00008 0.00008 -0.00417 D6 3.00425 -0.00002 0.00000 0.00001 0.00001 3.00426 D7 -3.02258 0.00000 0.00000 0.00008 0.00008 -3.02250 D8 -0.01409 -0.00001 0.00000 0.00001 0.00001 -0.01408 D9 0.13130 0.00001 0.00000 0.00000 0.00000 0.13130 D10 -3.02982 0.00001 0.00000 0.00000 0.00000 -3.02982 D11 -3.13211 0.00000 0.00000 0.00000 0.00000 -3.13210 D12 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D13 -0.39442 -0.00001 0.00000 0.00014 0.00014 -0.39428 D14 1.07910 -0.00005 0.00000 -0.00021 -0.00021 1.07889 D15 2.90397 -0.00003 0.00000 -0.00017 -0.00017 2.90380 D16 2.88336 0.00001 0.00000 0.00022 0.00022 2.88358 D17 -1.92629 -0.00004 0.00000 -0.00013 -0.00013 -1.92643 D18 -0.10142 -0.00002 0.00000 -0.00010 -0.00010 -0.10152 D19 0.02955 0.00001 0.00000 -0.00001 -0.00001 0.02954 D20 -3.12320 0.00001 0.00000 -0.00001 -0.00001 -3.12321 D21 3.03861 0.00000 0.00000 -0.00008 -0.00008 3.03853 D22 -0.11414 -0.00001 0.00000 -0.00008 -0.00008 -0.11422 D23 -0.98835 0.00000 0.00000 -0.00009 -0.00009 -0.98844 D24 1.16887 0.00000 0.00000 -0.00004 -0.00004 1.16882 D25 3.13267 0.00000 0.00000 -0.00005 -0.00005 3.13262 D26 0.02013 0.00000 0.00000 -0.00001 -0.00001 0.02013 D27 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D28 3.14135 0.00001 0.00000 -0.00001 -0.00001 3.14134 D29 -0.00112 0.00000 0.00000 -0.00001 -0.00001 -0.00113 D30 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02043 D31 3.12318 0.00000 0.00000 0.00001 0.00001 3.12318 D32 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D33 -0.00678 0.00000 0.00000 0.00001 0.00001 -0.00677 D34 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D35 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D36 3.13480 0.00000 0.00000 0.00000 0.00000 3.13481 D37 -0.00595 0.00000 0.00000 0.00000 0.00000 -0.00595 D38 -1.82052 0.00000 0.00000 0.00010 0.00010 -1.82042 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000676 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-1.457647D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3718 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0826 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0851 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4611 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3706 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4587 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0839 -DE/DX = 0.0 ! ! R9 R(4,16) 2.0772 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0838 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0893 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3543 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3542 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0906 -DE/DX = 0.0 ! ! R15 R(10,11) 1.448 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0877 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0902 -DE/DX = 0.0 ! ! R18 R(15,16) 1.454 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.8304 -DE/DX = 0.0 ! ! A2 A(2,1,19) 122.9926 -DE/DX = 0.0 ! ! A3 A(6,1,19) 111.6113 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6102 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.4959 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.5121 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.901 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.1595 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.4935 -DE/DX = 0.0 ! ! A10 A(3,4,9) 124.008 -DE/DX = 0.0 ! ! A11 A(3,4,16) 95.8701 -DE/DX = -0.0001 ! ! A12 A(3,4,18) 122.1109 -DE/DX = 0.0 ! ! A13 A(9,4,16) 82.1092 -DE/DX = 0.0 ! ! A14 A(9,4,18) 113.3424 -DE/DX = 0.0 ! ! A15 A(16,4,18) 99.057 -DE/DX = 0.0001 ! ! A16 A(2,7,5) 117.0026 -DE/DX = 0.0 ! ! A17 A(2,7,11) 121.609 -DE/DX = 0.0 ! ! A18 A(5,7,11) 121.3787 -DE/DX = 0.0 ! ! A19 A(3,8,10) 121.6878 -DE/DX = 0.0 ! ! A20 A(3,8,12) 116.9998 -DE/DX = 0.0 ! ! A21 A(10,8,12) 121.3092 -DE/DX = 0.0 ! ! A22 A(8,10,11) 120.1828 -DE/DX = 0.0 ! ! A23 A(8,10,13) 121.8775 -DE/DX = 0.0 ! ! A24 A(11,10,13) 117.9395 -DE/DX = 0.0 ! ! A25 A(7,11,10) 120.8245 -DE/DX = 0.0 ! ! A26 A(7,11,14) 121.5294 -DE/DX = 0.0 ! ! A27 A(10,11,14) 117.6461 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7397 -DE/DX = 0.0 ! ! A29 A(4,16,15) 121.9376 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -174.6587 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -1.9289 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 28.4356 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) -158.8346 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.2435 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 172.1307 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) -173.1813 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) -0.8072 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) 7.523 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) -173.5958 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) -179.4565 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) -0.5753 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -22.5988 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) 61.8281 -DE/DX = -0.0001 ! ! D15 D(2,3,4,18) 166.3854 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) 165.2046 -DE/DX = 0.0 ! ! D17 D(8,3,4,16) -110.3685 -DE/DX = 0.0 ! ! D18 D(8,3,4,18) -5.8112 -DE/DX = 0.0 ! ! D19 D(2,3,8,10) 1.6932 -DE/DX = 0.0 ! ! D20 D(2,3,8,12) -178.9463 -DE/DX = 0.0 ! ! D21 D(4,3,8,10) 174.0997 -DE/DX = 0.0 ! ! D22 D(4,3,8,12) -6.5398 -DE/DX = 0.0 ! ! D23 D(3,4,16,15) -56.6283 -DE/DX = 0.0 ! ! D24 D(9,4,16,15) 66.9711 -DE/DX = 0.0 ! ! D25 D(18,4,16,15) 179.4889 -DE/DX = 0.0 ! ! D26 D(2,7,11,10) 1.1536 -DE/DX = 0.0 ! ! D27 D(2,7,11,14) -178.8967 -DE/DX = 0.0 ! ! D28 D(5,7,11,10) 179.986 -DE/DX = 0.0 ! ! D29 D(5,7,11,14) -0.0643 -DE/DX = 0.0 ! ! D30 D(3,8,10,11) -1.1709 -DE/DX = 0.0 ! ! D31 D(3,8,10,13) 178.9448 -DE/DX = 0.0 ! ! D32 D(12,8,10,11) 179.496 -DE/DX = 0.0 ! ! D33 D(12,8,10,13) -0.3883 -DE/DX = 0.0 ! ! D34 D(8,10,11,7) -0.2777 -DE/DX = 0.0 ! ! D35 D(8,10,11,14) 179.7706 -DE/DX = 0.0 ! ! D36 D(13,10,11,7) 179.611 -DE/DX = 0.0 ! ! D37 D(13,10,11,14) -0.3406 -DE/DX = 0.0 ! ! D38 D(17,15,16,4) -104.3083 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.615930 -1.073732 1.098059 2 6 0 -0.593498 -0.615936 0.640166 3 6 0 -0.877206 0.810899 0.524386 4 6 0 0.060894 1.745929 0.876712 5 1 0 -1.367771 -2.609749 0.202329 6 1 0 0.861602 -2.128054 1.105685 7 6 0 -1.583622 -1.546694 0.103353 8 6 0 -2.115381 1.215527 -0.132113 9 1 0 0.880705 1.554768 1.559550 10 6 0 -3.004684 0.305781 -0.596124 11 6 0 -2.729810 -1.110370 -0.471010 12 1 0 -2.299973 2.286492 -0.224044 13 1 0 -3.936660 0.604007 -1.070996 14 1 0 -3.475805 -1.806327 -0.855182 15 16 0 1.984424 -0.191950 -0.595941 16 8 0 1.475409 1.168431 -0.530547 17 8 0 3.248230 -0.694947 -0.161678 18 1 0 -0.035499 2.790172 0.603118 19 1 0 1.235784 -0.513932 1.790716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371845 0.000000 3 C 2.471920 1.459367 0.000000 4 C 2.882282 2.462233 1.370565 0.000000 5 H 2.663973 2.183229 3.470620 4.633337 0.000000 6 H 1.082593 2.149541 3.463929 3.962488 2.453199 7 C 2.459911 1.461103 2.496905 3.760836 1.089253 8 C 3.770157 2.503357 1.458694 2.456670 3.911970 9 H 2.681808 2.780378 2.171442 1.083928 4.923505 10 C 4.228730 2.862130 2.456999 3.693378 3.437634 11 C 3.695578 2.458253 2.848548 4.214598 2.134636 12 H 4.641288 3.476061 2.182152 2.660369 5.002396 13 H 5.314667 3.948806 3.456632 4.591078 4.306829 14 H 4.592836 3.458437 3.937739 5.303416 2.491510 15 S 2.349457 2.890226 3.232610 3.102266 4.209537 16 O 2.901440 2.972358 2.602982 2.077194 4.784917 17 O 2.942688 3.925311 4.444939 4.146714 5.010632 18 H 3.949567 3.451711 2.152253 1.083784 5.576265 19 H 1.085066 2.163433 2.797052 2.706057 3.700530 6 7 8 9 10 6 H 0.000000 7 C 2.705877 0.000000 8 C 4.644793 2.822778 0.000000 9 H 3.710733 4.220484 3.457360 0.000000 10 C 4.875230 2.437283 1.354180 4.615533 0.000000 11 C 4.052146 1.354260 2.429439 4.925643 1.447996 12 H 5.590344 3.913268 1.090638 3.719320 2.135012 13 H 5.935100 3.397264 2.138345 5.570523 1.087668 14 H 4.770913 2.136950 3.391929 6.008916 2.179465 15 S 2.811541 3.880116 4.359418 2.985860 5.013874 16 O 3.731063 4.139010 3.613134 2.207133 4.562861 17 O 3.058757 4.913502 5.693777 3.691750 6.347372 18 H 5.024571 4.631939 2.710346 1.811192 4.052954 19 H 1.792949 3.444247 4.233037 2.111644 4.934623 11 12 13 14 15 11 C 0.000000 12 H 3.432845 0.000000 13 H 2.180724 2.495361 0.000000 14 H 1.090161 4.304890 2.463467 0.000000 15 S 4.804489 4.963571 5.993201 5.699783 0.000000 16 O 4.783341 3.949369 5.468195 5.785248 1.453963 17 O 6.000436 6.298843 7.357770 6.850457 1.427864 18 H 4.860791 2.462871 4.775042 5.923693 3.796167 19 H 4.604029 4.939961 6.016092 5.556089 2.521957 16 17 18 19 16 O 0.000000 17 O 2.598295 0.000000 18 H 2.489595 4.849107 0.000000 19 H 2.876809 2.809724 3.734121 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631350 -1.044724 1.105680 2 6 0 -0.584780 -0.606577 0.646316 3 6 0 -0.885284 0.815355 0.513804 4 6 0 0.043147 1.765406 0.851249 5 1 0 -1.337484 -2.614443 0.235952 6 1 0 0.889171 -2.095981 1.125552 7 6 0 -1.565890 -1.555251 0.124527 8 6 0 -2.130202 1.197538 -0.143390 9 1 0 0.867361 1.592186 1.533573 10 6 0 -3.010500 0.271938 -0.592993 11 6 0 -2.718923 -1.139298 -0.451250 12 1 0 -2.327420 2.265086 -0.247977 13 1 0 -3.947416 0.553510 -1.068311 14 1 0 -3.458120 -1.848501 -0.824170 15 16 0 1.983983 -0.168471 -0.603856 16 8 0 1.459553 1.186689 -0.553605 17 8 0 3.254928 -0.651484 -0.167745 18 1 0 -0.066172 2.804984 0.565041 19 1 0 1.247004 -0.469263 1.789187 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112612 0.6908334 0.5919276 ********************************************************************** 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 -0.99242 Alpha occ. eigenvalues -- -0.90567 -0.84890 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63685 -0.61353 -0.59375 -0.56142 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51862 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44369 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40140 -0.38038 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03881 -0.01314 0.02281 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10091 0.13865 0.14012 0.15608 Alpha virt. eigenvalues -- 0.16550 0.17959 0.18551 0.18987 0.20316 Alpha virt. eigenvalues -- 0.20569 0.20985 0.21088 0.21237 0.21970 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23447 0.27919 0.28860 Alpha virt. eigenvalues -- 0.29449 0.29983 0.33104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.543449 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.795498 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142633 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.089090 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839416 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823318 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.259793 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.069756 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852416 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.221159 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.055106 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856683 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 0.845516 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858731 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801885 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638761 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633114 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852241 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821436 Mulliken charges: 1 1 C -0.543449 2 C 0.204502 3 C -0.142633 4 C -0.089090 5 H 0.160584 6 H 0.176682 7 C -0.259793 8 C -0.069756 9 H 0.147584 10 C -0.221159 11 C -0.055106 12 H 0.143317 13 H 0.154484 14 H 0.141269 15 S 1.198115 16 O -0.638761 17 O -0.633114 18 H 0.147759 19 H 0.178564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.188202 2 C 0.204502 3 C -0.142633 4 C 0.206253 7 C -0.099209 8 C 0.073560 10 C -0.066676 11 C 0.086163 15 S 1.198115 16 O -0.638761 17 O -0.633114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8190 Y= 0.5593 Z= -0.3809 Tot= 2.8991 N-N= 3.373135054094D+02 E-N=-6.031439583717D+02 KE=-3.430465988184D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RPM6|ZDO|C8H8O2S1|EM2015|02-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity||Title Card Required||0,1|C,0.6159304664,-1.073731579,1.0980587603|C,-0.5934979916 ,-0.6159361823,0.6401655216|C,-0.8772064288,0.8108986952,0.5243855914| C,0.0608940591,1.7459294416,0.8767120554|H,-1.3677709356,-2.6097489948 ,0.2023289775|H,0.8616022433,-2.1280538372,1.1056851566|C,-1.583621662 2,-1.546694239,0.1033533497|C,-2.1153805301,1.2155268341,-0.132113059| H,0.8807052739,1.5547684721,1.5595496895|C,-3.0046836407,0.3057809181, -0.5961239183|C,-2.7298101002,-1.1103702812,-0.4710102487|H,-2.2999728 488,2.2864917552,-0.2240444067|H,-3.9366599612,0.6040065809,-1.0709961 908|H,-3.4758050245,-1.8063268739,-0.8551817041|S,1.9844243141,-0.1919 497484,-0.5959411645|O,1.4754093989,1.1684311818,-0.5305471122|O,3.248 2299674,-0.6949467618,-0.1616775085|H,-0.0354994094,2.7901719895,0.603 1178815|H,1.23578381,-0.513932371,1.7907163293||Version=EM64W-G09RevD. 01|State=1-A|HF=-0.0037278|RMSD=9.392e-009|RMSF=5.601e-006|Dipole=-1.1 059463,0.234646,-0.1507815|PG=C01 [X(C8H8O2S1)]||@ WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 12:47:36 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,116=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: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\XylyleneDA1-1-pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6159304664,-1.073731579,1.0980587603 C,0,-0.5934979916,-0.6159361823,0.6401655216 C,0,-0.8772064288,0.8108986952,0.5243855914 C,0,0.0608940591,1.7459294416,0.8767120554 H,0,-1.3677709356,-2.6097489948,0.2023289775 H,0,0.8616022433,-2.1280538372,1.1056851566 C,0,-1.5836216622,-1.546694239,0.1033533497 C,0,-2.1153805301,1.2155268341,-0.132113059 H,0,0.8807052739,1.5547684721,1.5595496895 C,0,-3.0046836407,0.3057809181,-0.5961239183 C,0,-2.7298101002,-1.1103702812,-0.4710102487 H,0,-2.2999728488,2.2864917552,-0.2240444067 H,0,-3.9366599612,0.6040065809,-1.0709961908 H,0,-3.4758050245,-1.8063268739,-0.8551817041 S,0,1.9844243141,-0.1919497484,-0.5959411645 O,0,1.4754093989,1.1684311818,-0.5305471122 O,0,3.2482299674,-0.6949467618,-0.1616775085 H,0,-0.0354994094,2.7901719895,0.6031178815 H,0,1.23578381,-0.513932371,1.7907163293 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3718 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0826 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0851 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4594 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4611 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3706 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4587 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0839 calculate D2E/DX2 analytically ! ! R9 R(4,16) 2.0772 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0838 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3543 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3542 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.448 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0877 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.454 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.8304 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 122.9926 calculate D2E/DX2 analytically ! ! A3 A(6,1,19) 111.6113 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6102 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.4959 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.5121 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.901 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.1595 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.4935 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 124.008 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 95.8701 calculate D2E/DX2 analytically ! ! A12 A(3,4,18) 122.1109 calculate D2E/DX2 analytically ! ! A13 A(9,4,16) 82.1092 calculate D2E/DX2 analytically ! ! A14 A(9,4,18) 113.3424 calculate D2E/DX2 analytically ! ! A15 A(16,4,18) 99.057 calculate D2E/DX2 analytically ! ! A16 A(2,7,5) 117.0026 calculate D2E/DX2 analytically ! ! A17 A(2,7,11) 121.609 calculate D2E/DX2 analytically ! ! A18 A(5,7,11) 121.3787 calculate D2E/DX2 analytically ! ! A19 A(3,8,10) 121.6878 calculate D2E/DX2 analytically ! ! A20 A(3,8,12) 116.9998 calculate D2E/DX2 analytically ! ! A21 A(10,8,12) 121.3092 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 120.1828 calculate D2E/DX2 analytically ! ! A23 A(8,10,13) 121.8775 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 117.9395 calculate D2E/DX2 analytically ! ! A25 A(7,11,10) 120.8245 calculate D2E/DX2 analytically ! ! A26 A(7,11,14) 121.5294 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 117.6461 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.7397 calculate D2E/DX2 analytically ! ! A29 A(4,16,15) 121.9376 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -174.6587 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -1.9289 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 28.4356 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,7) -158.8346 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -0.2435 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) 172.1307 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) -173.1813 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) -0.8072 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) 7.523 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) -173.5958 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) -179.4565 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) -0.5753 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) -22.5988 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) 61.8281 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,18) 166.3854 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,9) 165.2046 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,16) -110.3685 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,18) -5.8112 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,10) 1.6932 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,12) -178.9463 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,10) 174.0997 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,12) -6.5398 calculate D2E/DX2 analytically ! ! D23 D(3,4,16,15) -56.6283 calculate D2E/DX2 analytically ! ! D24 D(9,4,16,15) 66.9711 calculate D2E/DX2 analytically ! ! D25 D(18,4,16,15) 179.4889 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,10) 1.1536 calculate D2E/DX2 analytically ! ! D27 D(2,7,11,14) -178.8967 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,10) 179.986 calculate D2E/DX2 analytically ! ! D29 D(5,7,11,14) -0.0643 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,11) -1.1709 calculate D2E/DX2 analytically ! ! D31 D(3,8,10,13) 178.9448 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,11) 179.496 calculate D2E/DX2 analytically ! ! D33 D(12,8,10,13) -0.3883 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,7) -0.2777 calculate D2E/DX2 analytically ! ! D35 D(8,10,11,14) 179.7706 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,7) 179.611 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,14) -0.3406 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,4) -104.3083 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 0.615930 -1.073732 1.098059 2 6 0 -0.593498 -0.615936 0.640166 3 6 0 -0.877206 0.810899 0.524386 4 6 0 0.060894 1.745929 0.876712 5 1 0 -1.367771 -2.609749 0.202329 6 1 0 0.861602 -2.128054 1.105685 7 6 0 -1.583622 -1.546694 0.103353 8 6 0 -2.115381 1.215527 -0.132113 9 1 0 0.880705 1.554768 1.559550 10 6 0 -3.004684 0.305781 -0.596124 11 6 0 -2.729810 -1.110370 -0.471010 12 1 0 -2.299973 2.286492 -0.224044 13 1 0 -3.936660 0.604007 -1.070996 14 1 0 -3.475805 -1.806327 -0.855182 15 16 0 1.984424 -0.191950 -0.595941 16 8 0 1.475409 1.168431 -0.530547 17 8 0 3.248230 -0.694947 -0.161678 18 1 0 -0.035499 2.790172 0.603118 19 1 0 1.235784 -0.513932 1.790716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371845 0.000000 3 C 2.471920 1.459367 0.000000 4 C 2.882282 2.462233 1.370565 0.000000 5 H 2.663973 2.183229 3.470620 4.633337 0.000000 6 H 1.082593 2.149541 3.463929 3.962488 2.453199 7 C 2.459911 1.461103 2.496905 3.760836 1.089253 8 C 3.770157 2.503357 1.458694 2.456670 3.911970 9 H 2.681808 2.780378 2.171442 1.083928 4.923505 10 C 4.228730 2.862130 2.456999 3.693378 3.437634 11 C 3.695578 2.458253 2.848548 4.214598 2.134636 12 H 4.641288 3.476061 2.182152 2.660369 5.002396 13 H 5.314667 3.948806 3.456632 4.591078 4.306829 14 H 4.592836 3.458437 3.937739 5.303416 2.491510 15 S 2.349457 2.890226 3.232610 3.102266 4.209537 16 O 2.901440 2.972358 2.602982 2.077194 4.784917 17 O 2.942688 3.925311 4.444939 4.146714 5.010632 18 H 3.949567 3.451711 2.152253 1.083784 5.576265 19 H 1.085066 2.163433 2.797052 2.706057 3.700530 6 7 8 9 10 6 H 0.000000 7 C 2.705877 0.000000 8 C 4.644793 2.822778 0.000000 9 H 3.710733 4.220484 3.457360 0.000000 10 C 4.875230 2.437283 1.354180 4.615533 0.000000 11 C 4.052146 1.354260 2.429439 4.925643 1.447996 12 H 5.590344 3.913268 1.090638 3.719320 2.135012 13 H 5.935100 3.397264 2.138345 5.570523 1.087668 14 H 4.770913 2.136950 3.391929 6.008916 2.179465 15 S 2.811541 3.880116 4.359418 2.985860 5.013874 16 O 3.731063 4.139010 3.613134 2.207133 4.562861 17 O 3.058757 4.913502 5.693777 3.691750 6.347372 18 H 5.024571 4.631939 2.710346 1.811192 4.052954 19 H 1.792949 3.444247 4.233037 2.111644 4.934623 11 12 13 14 15 11 C 0.000000 12 H 3.432845 0.000000 13 H 2.180724 2.495361 0.000000 14 H 1.090161 4.304890 2.463467 0.000000 15 S 4.804489 4.963571 5.993201 5.699783 0.000000 16 O 4.783341 3.949369 5.468195 5.785248 1.453963 17 O 6.000436 6.298843 7.357770 6.850457 1.427864 18 H 4.860791 2.462871 4.775042 5.923693 3.796167 19 H 4.604029 4.939961 6.016092 5.556089 2.521957 16 17 18 19 16 O 0.000000 17 O 2.598295 0.000000 18 H 2.489595 4.849107 0.000000 19 H 2.876809 2.809724 3.734121 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631350 -1.044724 1.105680 2 6 0 -0.584780 -0.606577 0.646316 3 6 0 -0.885284 0.815355 0.513804 4 6 0 0.043147 1.765406 0.851249 5 1 0 -1.337484 -2.614443 0.235952 6 1 0 0.889171 -2.095981 1.125552 7 6 0 -1.565890 -1.555251 0.124527 8 6 0 -2.130202 1.197538 -0.143390 9 1 0 0.867361 1.592186 1.533573 10 6 0 -3.010500 0.271938 -0.592993 11 6 0 -2.718923 -1.139298 -0.451250 12 1 0 -2.327420 2.265086 -0.247977 13 1 0 -3.947416 0.553510 -1.068311 14 1 0 -3.458120 -1.848501 -0.824170 15 16 0 1.983983 -0.168471 -0.603856 16 8 0 1.459553 1.186689 -0.553605 17 8 0 3.254928 -0.651484 -0.167745 18 1 0 -0.066172 2.804984 0.565041 19 1 0 1.247004 -0.469263 1.789187 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112612 0.6908334 0.5919276 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 337.3135054094 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: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\XylyleneDA1-1-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) = -0.372776646998E-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=7.46D-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= 23 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=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10167 -1.08057 -1.01844 -0.99242 Alpha occ. eigenvalues -- -0.90567 -0.84890 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63685 -0.61353 -0.59375 -0.56142 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51862 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44369 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40140 -0.38038 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03881 -0.01314 0.02281 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10091 0.13865 0.14012 0.15608 Alpha virt. eigenvalues -- 0.16550 0.17959 0.18551 0.18987 0.20316 Alpha virt. eigenvalues -- 0.20569 0.20985 0.21088 0.21237 0.21970 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23447 0.27919 0.28860 Alpha virt. eigenvalues -- 0.29449 0.29983 0.33104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.543449 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.795498 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142633 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.089090 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839416 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823318 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.259793 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.069756 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852416 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.221159 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.055106 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856683 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 0.845516 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858731 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801885 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638761 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633114 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852241 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821436 Mulliken charges: 1 1 C -0.543449 2 C 0.204502 3 C -0.142633 4 C -0.089090 5 H 0.160584 6 H 0.176682 7 C -0.259793 8 C -0.069756 9 H 0.147584 10 C -0.221159 11 C -0.055106 12 H 0.143317 13 H 0.154484 14 H 0.141269 15 S 1.198115 16 O -0.638761 17 O -0.633114 18 H 0.147759 19 H 0.178564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.188202 2 C 0.204502 3 C -0.142633 4 C 0.206253 7 C -0.099209 8 C 0.073560 10 C -0.066676 11 C 0.086163 15 S 1.198115 16 O -0.638761 17 O -0.633114 APT charges: 1 1 C -0.885470 2 C 0.488897 3 C -0.430306 4 C 0.039587 5 H 0.183928 6 H 0.227701 7 C -0.407777 8 C 0.039271 9 H 0.129403 10 C -0.439044 11 C 0.118581 12 H 0.161247 13 H 0.201005 14 H 0.172892 15 S 1.399813 16 O -0.536441 17 O -0.835818 18 H 0.185727 19 H 0.186789 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.470980 2 C 0.488897 3 C -0.430306 4 C 0.354716 7 C -0.223849 8 C 0.200518 10 C -0.238040 11 C 0.291472 15 S 1.399813 16 O -0.536441 17 O -0.835818 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8190 Y= 0.5593 Z= -0.3809 Tot= 2.8991 N-N= 3.373135054094D+02 E-N=-6.031439583853D+02 KE=-3.430465988127D+01 Exact polarizability: 159.965 -11.115 117.258 17.457 0.056 47.191 Approx polarizability: 127.259 -14.942 106.606 18.811 -1.833 37.927 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.8209 -0.7927 -0.3321 -0.0408 0.7079 1.2637 Low frequencies --- 2.0451 66.1344 96.0117 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2886865 37.3743126 41.2801372 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.8209 66.1344 96.0116 Red. masses -- 7.2574 7.5116 5.8416 Frc consts -- 0.5293 0.0194 0.0317 IR Inten -- 33.3322 3.0346 0.9199 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.08 -0.27 0.02 0.07 0.13 0.04 0.07 0.15 2 6 0.00 0.02 -0.06 0.01 0.03 0.12 0.06 0.05 0.09 3 6 0.02 -0.06 -0.06 0.01 0.01 0.03 0.02 0.04 0.13 4 6 0.31 -0.10 -0.29 -0.03 0.04 0.10 0.04 0.05 0.03 5 1 0.00 0.02 0.03 0.00 -0.01 0.29 0.24 0.04 -0.21 6 1 0.14 0.06 -0.26 0.04 0.07 0.18 0.06 0.07 0.18 7 6 0.02 0.02 0.02 0.04 -0.01 0.14 0.18 0.04 -0.12 8 6 0.05 -0.01 0.01 0.10 -0.03 -0.16 -0.01 0.03 0.17 9 1 -0.02 -0.04 0.14 -0.12 0.06 0.21 0.12 0.07 -0.06 10 6 0.01 -0.01 0.02 0.16 -0.06 -0.21 0.11 0.02 -0.03 11 6 -0.01 0.02 0.01 0.11 -0.05 -0.03 0.22 0.02 -0.22 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 0.00 0.00 0.03 0.14 -0.08 -0.04 0.34 0.01 -0.43 15 16 -0.12 -0.04 0.11 -0.13 0.06 0.00 -0.13 -0.10 0.00 16 8 -0.23 0.06 0.24 0.04 0.11 0.24 -0.18 -0.11 -0.16 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 -- 107.7763 158.3155 218.2228 Red. masses -- 5.0054 13.1298 5.5451 Frc consts -- 0.0343 0.1939 0.1556 IR Inten -- 3.9431 6.9512 38.8242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 -0.18 -0.13 0.32 2 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 -0.05 -0.10 0.06 3 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 0.09 -0.09 -0.07 4 6 0.07 -0.10 0.12 0.07 -0.03 0.05 0.18 -0.11 -0.22 5 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 -0.02 -0.06 -0.21 6 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 -0.18 -0.13 0.37 7 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 -0.03 -0.05 -0.09 8 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 0.06 -0.03 0.03 9 1 0.06 -0.16 0.12 0.11 -0.06 0.00 0.12 -0.06 -0.13 10 6 0.14 0.07 -0.16 0.09 -0.05 0.04 -0.03 0.02 0.10 11 6 -0.04 0.05 0.04 0.05 -0.05 0.08 -0.02 0.01 -0.06 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 -0.11 0.09 0.08 0.00 -0.05 0.16 -0.01 0.05 -0.16 15 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 -0.01 0.13 0.06 16 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 0.04 0.13 -0.09 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 -- 239.2987 291.8052 303.9549 Red. masses -- 3.7033 10.5455 10.9021 Frc consts -- 0.1249 0.5291 0.5934 IR Inten -- 8.3260 42.1441 109.5142 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.09 -0.06 -0.19 -0.05 0.12 0.18 2 6 -0.09 0.00 0.13 0.05 -0.02 -0.06 -0.01 0.03 0.03 3 6 -0.08 -0.01 0.12 0.01 -0.02 0.06 -0.04 0.01 -0.02 4 6 0.03 -0.02 -0.14 -0.07 0.05 0.06 0.05 -0.07 0.01 5 1 -0.22 0.00 0.38 -0.04 0.00 0.05 0.10 0.03 -0.16 6 1 0.00 0.00 -0.16 0.11 -0.08 -0.43 0.03 0.15 0.34 7 6 -0.12 0.00 0.18 0.00 0.00 0.01 0.04 0.02 -0.05 8 6 -0.12 -0.01 0.19 0.03 0.00 0.01 0.01 0.03 -0.07 9 1 0.06 0.05 -0.14 0.05 0.10 -0.09 -0.14 -0.14 0.24 10 6 0.03 -0.01 -0.12 0.05 0.02 -0.06 -0.04 0.02 0.04 11 6 0.04 -0.01 -0.15 -0.03 0.01 0.06 0.01 0.02 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 0.13 -0.01 -0.33 -0.10 0.02 0.19 0.02 0.02 0.00 15 16 0.08 0.04 -0.04 0.08 0.16 0.30 0.25 0.13 -0.20 16 8 0.05 0.03 -0.01 -0.26 0.00 -0.39 -0.47 -0.19 0.20 17 8 0.02 -0.06 0.02 0.00 -0.31 -0.11 -0.01 -0.22 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 -- 348.0762 419.6598 436.5660 Red. masses -- 2.7373 2.6540 2.5804 Frc consts -- 0.1954 0.2754 0.2898 IR Inten -- 15.5788 4.4537 8.3145 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 0.08 0.03 -0.02 2 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 0.03 -0.07 0.01 3 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 -0.07 -0.14 4 6 0.10 -0.21 0.11 0.13 -0.01 0.09 -0.09 0.01 0.03 5 1 -0.04 -0.03 0.03 0.12 0.06 0.14 -0.23 -0.04 0.29 6 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 0.13 0.04 0.13 7 6 -0.03 -0.03 0.00 0.03 0.04 0.07 -0.08 -0.02 0.13 8 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 0.06 0.01 -0.05 9 1 0.06 -0.48 0.10 0.04 -0.28 0.13 -0.11 0.07 0.06 10 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 -0.07 0.05 0.13 11 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 0.08 0.05 -0.15 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 -0.04 0.00 0.00 0.20 -0.14 -0.22 0.21 0.07 -0.48 15 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 0.01 16 8 0.05 0.04 -0.09 -0.01 0.00 -0.03 -0.02 -0.01 0.00 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 -- 448.2616 489.4015 558.2152 Red. masses -- 2.8237 4.8022 6.7800 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6217 0.5087 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.07 -0.14 0.15 -0.09 0.15 0.00 0.09 2 6 -0.09 -0.02 0.22 -0.18 -0.02 -0.08 0.15 0.05 0.05 3 6 -0.10 -0.03 0.19 0.15 0.07 0.10 0.16 0.02 0.06 4 6 -0.03 -0.03 -0.02 0.07 0.20 0.04 0.12 0.08 0.09 5 1 0.16 0.01 -0.39 -0.03 -0.11 -0.03 -0.13 0.31 0.00 6 1 0.14 0.05 -0.26 0.03 0.20 0.05 0.13 0.00 0.11 7 6 0.02 0.02 -0.06 -0.13 -0.14 -0.06 -0.12 0.33 -0.05 8 6 0.07 -0.02 -0.14 0.18 -0.06 0.07 0.03 -0.35 0.02 9 1 -0.07 0.08 0.05 0.15 0.41 0.00 0.14 0.10 0.08 10 6 -0.07 0.01 0.08 0.17 -0.08 0.11 -0.24 -0.08 -0.12 11 6 0.00 0.02 -0.02 -0.12 -0.16 -0.08 -0.25 -0.04 -0.13 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 0.11 0.02 -0.24 -0.18 -0.03 -0.17 -0.10 -0.22 -0.05 15 16 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 16 8 0.04 0.02 -0.04 -0.02 -0.02 0.01 0.00 0.01 -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 -- 707.6449 712.6999 747.4072 Red. masses -- 1.4333 1.7095 1.1259 Frc consts -- 0.4229 0.5116 0.3706 IR Inten -- 21.3137 0.7945 7.5055 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 2 6 -0.05 -0.01 0.10 -0.07 -0.01 0.16 0.03 0.00 -0.05 3 6 0.06 -0.01 -0.11 0.07 0.00 -0.13 -0.02 0.01 0.05 4 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 5 1 0.05 -0.01 -0.13 0.23 -0.01 -0.49 0.04 0.01 -0.08 6 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 7 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 8 6 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 9 1 -0.40 0.08 0.52 0.21 -0.09 -0.28 -0.13 0.04 0.18 10 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 11 6 -0.02 0.00 0.02 -0.03 0.00 0.05 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 -0.08 0.01 0.14 0.06 0.01 -0.13 0.05 0.00 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -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 -- 813.7834 822.3792 855.4573 Red. masses -- 1.2853 5.2339 2.8851 Frc consts -- 0.5015 2.0855 1.2439 IR Inten -- 51.7032 5.3694 28.7022 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 0.14 -0.01 0.06 0.11 -0.09 0.04 2 6 0.03 0.00 -0.05 0.09 0.04 0.07 0.07 -0.11 0.04 3 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 0.01 0.13 0.02 4 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 0.07 0.12 0.01 5 1 0.11 0.01 -0.21 0.00 0.21 0.10 -0.17 -0.16 -0.04 6 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 0.56 0.04 -0.05 7 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 -0.06 -0.14 -0.04 8 6 -0.03 0.02 0.06 0.03 0.22 -0.01 -0.11 0.10 -0.05 9 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 0.13 -0.14 -0.11 10 6 0.00 -0.01 0.07 0.29 -0.09 0.12 -0.05 0.01 -0.02 11 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 -0.04 -0.04 -0.02 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 0.21 0.00 -0.47 -0.33 -0.12 0.01 -0.12 0.05 -0.04 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 16 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.03 -0.12 0.03 17 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 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 0.24 0.34 -0.16 -0.01 0.10 0.18 -0.15 22 23 24 A A A Frequencies -- 893.3135 897.8377 945.4821 Red. masses -- 4.4636 1.5994 1.5382 Frc consts -- 2.0987 0.7596 0.8102 IR Inten -- 84.2374 16.1901 6.2980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.08 -0.04 0.02 0.01 0.00 0.05 0.11 0.05 2 6 -0.02 0.05 0.00 -0.04 -0.01 0.08 0.03 0.02 -0.02 3 6 0.04 -0.06 -0.05 0.03 0.00 -0.06 0.02 0.00 0.01 4 6 -0.06 -0.11 -0.02 0.00 0.03 0.00 0.06 -0.04 0.06 5 1 -0.02 0.13 0.33 -0.31 -0.04 0.53 -0.08 -0.09 0.02 6 1 -0.03 0.09 -0.35 -0.10 -0.02 0.02 -0.42 -0.05 -0.18 7 6 0.06 0.12 -0.03 0.04 -0.04 -0.11 -0.02 -0.10 -0.03 8 6 0.06 -0.09 0.07 -0.04 0.00 0.07 -0.03 0.04 -0.05 9 1 0.05 -0.10 -0.16 -0.08 -0.04 0.08 0.17 0.38 -0.02 10 6 0.01 0.00 0.07 -0.04 0.00 0.06 -0.04 0.02 0.00 11 6 0.04 0.01 0.00 0.03 0.00 -0.07 -0.03 -0.02 0.01 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 -0.26 0.16 0.01 -0.32 -0.01 -0.03 -0.11 14 1 0.08 -0.06 0.08 -0.20 0.03 0.33 -0.02 0.06 -0.18 15 16 0.01 0.09 0.05 0.00 -0.02 -0.01 0.00 0.01 0.00 16 8 0.10 -0.29 0.03 -0.02 0.05 -0.01 0.01 -0.02 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 -- 955.6487 962.5807 985.6908 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0088 1.4676 3.7727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 -0.01 0.00 2 6 -0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 0.02 3 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 0.01 0.00 -0.02 4 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 0.01 -0.01 0.01 5 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 -0.18 0.01 0.38 6 1 0.31 0.04 0.12 -0.04 -0.01 0.00 0.06 0.01 -0.02 7 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 0.05 0.01 -0.09 8 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 -0.04 0.01 0.07 9 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 0.01 0.05 0.02 10 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 0.06 0.00 -0.12 11 6 0.00 -0.02 0.01 -0.03 0.02 0.07 -0.07 0.00 0.14 12 1 -0.21 0.06 0.17 -0.23 -0.03 0.55 0.13 0.01 -0.28 13 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 -0.23 -0.02 0.43 14 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 0.30 -0.01 -0.57 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.01 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 -- 1040.4952 1058.0724 1106.3744 Red. masses -- 1.3831 1.2670 1.7928 Frc consts -- 0.8822 0.8357 1.2930 IR Inten -- 122.5691 19.8457 4.0096 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 -0.02 -0.01 2 6 -0.02 0.00 0.04 0.00 0.00 -0.01 0.01 0.04 0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.04 0.02 -0.03 0.01 4 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 -0.01 0.01 -0.01 5 1 -0.07 -0.02 0.07 0.01 0.00 0.01 0.53 0.07 0.28 6 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 0.05 0.00 0.05 7 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.06 0.01 8 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.01 0.06 0.00 9 1 -0.07 0.02 0.10 -0.43 0.16 0.56 -0.02 -0.05 -0.01 10 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 0.13 -0.05 11 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.16 -0.02 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 -0.01 0.02 -0.03 0.00 -0.01 0.00 0.07 -0.29 0.03 15 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 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 -- 1166.9237 1178.5197 1194.4479 Red. masses -- 1.3700 11.5399 1.0587 Frc consts -- 1.0992 9.4433 0.8899 IR Inten -- 11.9958 266.7929 1.8195 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 2 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 3 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 -0.03 0.03 -0.01 4 6 0.00 -0.05 0.01 -0.04 0.05 0.06 0.01 0.00 0.00 5 1 0.29 0.02 0.15 -0.11 -0.02 -0.07 -0.24 -0.08 -0.12 6 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 -0.02 -0.01 0.00 7 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.02 0.00 0.01 8 6 0.01 -0.07 0.01 0.00 0.04 0.00 0.01 0.01 0.01 9 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 0.04 0.01 10 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 12 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 -0.27 -0.05 -0.14 13 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 0.14 0.63 0.08 14 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 0.36 -0.48 0.18 15 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.11 0.30 0.01 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 -- 1271.4456 1301.9477 1322.5799 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1462 1.2397 IR Inten -- 1.0053 27.1020 23.0440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 2 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 3 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 4 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 5 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 6 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 7 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 8 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 9 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 10 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 11 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 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 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 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 -- 1359.6881 1382.1802 1448.1332 Red. masses -- 1.9051 1.9548 6.5220 Frc consts -- 2.0751 2.2003 8.0583 IR Inten -- 7.2039 14.5399 16.7217 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.02 -0.08 0.02 -0.04 -0.05 -0.02 -0.03 2 6 0.04 0.09 0.03 0.04 0.09 0.02 0.11 0.35 0.06 3 6 -0.08 0.06 -0.05 0.07 -0.07 0.03 0.25 -0.28 0.12 4 6 -0.04 -0.07 -0.01 -0.06 -0.05 -0.03 -0.05 0.01 -0.02 5 1 0.21 0.01 0.11 -0.45 -0.13 -0.22 0.07 -0.02 0.04 6 1 -0.11 -0.07 -0.09 0.24 0.10 0.15 0.22 0.09 0.10 7 6 -0.08 -0.09 -0.04 0.06 0.01 0.03 -0.18 -0.15 -0.09 8 6 0.10 -0.06 0.05 0.05 0.02 0.03 -0.22 0.06 -0.12 9 1 0.06 0.45 -0.02 -0.01 0.20 -0.02 -0.02 -0.12 -0.02 10 6 0.03 0.07 0.01 -0.04 0.14 -0.02 0.07 -0.18 0.03 11 6 -0.04 0.07 -0.02 0.01 -0.14 0.01 0.00 0.19 0.00 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 0.28 -0.36 0.14 -0.14 0.09 -0.07 0.29 -0.25 0.14 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 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 -- 1572.6583 1651.0375 1658.7759 Red. masses -- 8.3347 9.6258 9.8553 Frc consts -- 12.1454 15.4597 15.9771 IR Inten -- 140.2931 98.4417 18.1911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.14 -0.14 -0.32 0.12 -0.14 0.18 -0.06 0.08 2 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 3 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 4 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 5 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.04 6 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 7 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 8 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 9 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 10 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 11 6 0.10 -0.04 0.05 -0.04 0.00 -0.02 0.35 -0.24 0.17 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 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.04 0.05 0.02 0.01 0.00 -0.01 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 -- 1734.2547 2707.7229 2709.9334 Red. masses -- 9.6142 1.0962 1.0939 Frc consts -- 17.0368 4.7354 4.7332 IR Inten -- 48.7063 34.8725 63.5310 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 0.00 0.01 0.01 -0.03 -0.07 -0.04 2 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.02 -0.01 -0.05 0.05 -0.05 -0.01 0.01 -0.01 5 1 -0.04 -0.18 -0.02 0.00 0.01 0.00 0.01 -0.05 0.01 6 1 0.00 -0.02 0.00 0.02 -0.07 0.00 -0.16 0.52 -0.03 7 6 0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.01 0.01 0.59 -0.08 0.49 0.08 -0.01 0.07 10 6 0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 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 0.02 -0.27 0.01 0.00 0.00 0.00 0.01 0.01 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 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 -- 2743.9006 2746.8395 2756.4982 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7558 4.7993 IR Inten -- 62.5510 50.1847 71.7184 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 -0.07 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 6 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 7 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 8 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 9 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 10 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 11 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 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 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 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 -- 2761.2024 2765.5658 2775.9995 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7461 4.8427 4.7895 IR Inten -- 225.1213 209.5427 112.0123 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.05 0.01 0.01 0.01 0.00 0.01 0.01 0.00 5 1 0.04 -0.19 0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 6 1 0.03 -0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 7 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 8 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 9 1 -0.44 0.10 -0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 10 6 0.01 0.00 0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 11 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 -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 -0.13 -0.13 -0.07 0.22 0.21 0.11 0.08 0.08 0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 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 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 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 -- 897.318182612.411583048.92204 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): 2.01126 0.69083 0.59193 1 imaginary frequencies ignored. Zero-point vibrational energy 346299.9 (Joules/Mol) 82.76766 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.15 138.14 155.07 227.78 313.97 (Kelvin) 344.30 419.84 437.32 500.80 603.80 628.12 644.95 704.14 803.15 1018.14 1025.41 1075.35 1170.85 1183.22 1230.81 1285.28 1291.79 1360.34 1374.96 1384.94 1418.19 1497.04 1522.33 1591.82 1678.94 1695.62 1718.54 1829.32 1873.21 1902.90 1956.29 1988.65 2083.54 2262.70 2375.47 2386.61 2495.20 3895.80 3898.98 3947.86 3952.08 3965.98 3972.75 3979.03 3994.04 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.478 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 27.866 Vibration 1 0.598 1.970 4.265 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.974 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 1.428 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 0.857015D-44 -44.067012 -101.468044 Total V=0 0.399975D+17 16.602033 38.227593 Vib (Bot) 0.104607D-57 -57.980440 -133.504896 Vib (Bot) 1 0.312013D+01 0.494173 1.137876 Vib (Bot) 2 0.213915D+01 0.330240 0.760407 Vib (Bot) 3 0.190123D+01 0.279035 0.642501 Vib (Bot) 4 0.127764D+01 0.106408 0.245012 Vib (Bot) 5 0.907103D+00 -0.042343 -0.097499 Vib (Bot) 6 0.819660D+00 -0.086366 -0.198866 Vib (Bot) 7 0.654699D+00 -0.183958 -0.423579 Vib (Bot) 8 0.624275D+00 -0.204624 -0.471165 Vib (Bot) 9 0.530716D+00 -0.275138 -0.633529 Vib (Bot) 10 0.418518D+00 -0.378286 -0.871036 Vib (Bot) 11 0.397059D+00 -0.401144 -0.923669 Vib (Bot) 12 0.383100D+00 -0.416688 -0.959459 Vib (Bot) 13 0.338970D+00 -0.469838 -1.081843 Vib (Bot) 14 0.278911D+00 -0.554534 -1.276862 Vib (V=0) 0.488208D+03 2.688605 6.190742 Vib (V=0) 1 0.365994D+01 0.563474 1.297447 Vib (V=0) 2 0.269680D+01 0.430849 0.992067 Vib (V=0) 3 0.246588D+01 0.391972 0.902548 Vib (V=0) 4 0.187199D+01 0.272304 0.627002 Vib (V=0) 5 0.153578D+01 0.186328 0.429037 Vib (V=0) 6 0.146013D+01 0.164390 0.378523 Vib (V=0) 7 0.132379D+01 0.121819 0.280499 Vib (V=0) 8 0.129982D+01 0.113885 0.262229 Vib (V=0) 9 0.122915D+01 0.089605 0.206323 Vib (V=0) 10 0.115204D+01 0.061468 0.141535 Vib (V=0) 11 0.113848D+01 0.056325 0.129694 Vib (V=0) 12 0.112989D+01 0.053037 0.122123 Vib (V=0) 13 0.110407D+01 0.042997 0.099004 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.957004D+06 5.980914 13.771563 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001179 0.000004357 -0.000002331 2 6 0.000011344 -0.000001584 -0.000006317 3 6 0.000008230 0.000014552 0.000009530 4 6 -0.000002518 -0.000000207 0.000001924 5 1 0.000000059 -0.000000067 0.000000151 6 1 0.000007433 0.000006499 -0.000008287 7 6 -0.000002348 -0.000001200 -0.000002197 8 6 -0.000002448 -0.000000591 -0.000003464 9 1 -0.000003720 -0.000000507 -0.000000660 10 6 0.000001150 0.000002757 0.000000532 11 6 0.000001428 -0.000001981 0.000000544 12 1 -0.000000058 0.000000060 -0.000000007 13 1 -0.000000120 0.000000042 0.000000026 14 1 -0.000000079 -0.000000019 0.000000055 15 16 -0.000012231 -0.000001277 0.000020604 16 8 -0.000004745 -0.000015947 0.000001935 17 8 -0.000003784 -0.000000477 -0.000000119 18 1 -0.000001318 -0.000003397 -0.000004426 19 1 0.000004904 -0.000001014 -0.000007493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020604 RMS 0.000005602 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075740 RMS 0.000017575 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 --- -0.04927 0.00559 0.00718 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02620 0.02789 0.03048 0.03307 0.04257 Eigenvalues --- 0.04718 0.06361 0.07157 0.08028 0.08476 Eigenvalues --- 0.10303 0.10760 0.10943 0.11129 0.11242 Eigenvalues --- 0.11375 0.14278 0.14804 0.14990 0.16466 Eigenvalues --- 0.20321 0.24755 0.26093 0.26240 0.26409 Eigenvalues --- 0.26898 0.27405 0.27553 0.27990 0.28044 Eigenvalues --- 0.31110 0.40352 0.41657 0.43513 0.45661 Eigenvalues --- 0.49730 0.64043 0.64505 0.67272 0.71102 Eigenvalues --- 0.96804 Eigenvectors required to have negative eigenvalues: R9 D3 D4 D13 R18 1 -0.74585 0.32287 0.27502 -0.21016 0.16803 D16 A28 R1 R4 R6 1 -0.16623 -0.15401 0.12903 -0.11376 0.11295 Angle between quadratic step and forces= 78.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019837 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59241 0.00000 0.00000 -0.00001 -0.00001 2.59240 R2 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R3 2.05048 0.00000 0.00000 0.00001 0.00001 2.05049 R4 2.75780 -0.00001 0.00000 0.00004 0.00004 2.75785 R5 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R6 2.58999 -0.00003 0.00000 -0.00006 -0.00006 2.58993 R7 2.75653 0.00000 0.00000 0.00004 0.00004 2.75657 R8 2.04833 0.00000 0.00000 -0.00002 -0.00002 2.04830 R9 3.92533 -0.00002 0.00000 0.00069 0.00069 3.92602 R10 2.04806 0.00000 0.00000 -0.00001 -0.00001 2.04805 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R13 2.55903 0.00000 0.00000 -0.00002 -0.00002 2.55901 R14 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R15 2.73632 0.00001 0.00000 0.00001 0.00001 2.73633 R16 2.05539 0.00000 0.00000 0.00000 0.00000 2.05540 R17 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R18 2.74759 0.00000 0.00000 -0.00006 -0.00006 2.74753 R19 2.69827 0.00000 0.00000 0.00001 0.00001 2.69828 A1 2.12634 0.00001 0.00000 0.00004 0.00004 2.12638 A2 2.14663 0.00000 0.00000 0.00002 0.00002 2.14664 A3 1.94798 0.00000 0.00000 -0.00001 -0.00001 1.94797 A4 2.12250 -0.00002 0.00000 0.00002 0.00002 2.12252 A5 2.10305 0.00001 0.00000 -0.00002 -0.00002 2.10303 A6 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A7 2.11012 -0.00004 0.00000 0.00004 0.00004 2.11016 A8 2.06227 0.00001 0.00000 -0.00002 -0.00002 2.06225 A9 2.10301 0.00003 0.00000 -0.00002 -0.00002 2.10299 A10 2.16435 0.00000 0.00000 0.00003 0.00003 2.16438 A11 1.67325 -0.00008 0.00000 -0.00020 -0.00020 1.67305 A12 2.13124 0.00001 0.00000 -0.00002 -0.00002 2.13122 A13 1.43308 0.00000 0.00000 -0.00019 -0.00019 1.43289 A14 1.97820 0.00000 0.00000 0.00003 0.00003 1.97823 A15 1.72887 0.00006 0.00000 0.00016 0.00016 1.72903 A16 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 A17 2.12248 0.00000 0.00000 0.00001 0.00001 2.12249 A18 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A19 2.12385 -0.00001 0.00000 0.00001 0.00001 2.12387 A20 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A21 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A22 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A23 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A24 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05843 A25 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A26 2.12109 0.00000 0.00000 0.00001 0.00001 2.12109 A27 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A28 2.24693 0.00000 0.00000 0.00004 0.00004 2.24697 A29 2.12821 -0.00007 0.00000 0.00002 0.00002 2.12823 D1 -3.04837 0.00002 0.00000 0.00007 0.00007 -3.04830 D2 -0.03367 0.00000 0.00000 0.00008 0.00008 -0.03359 D3 0.49629 0.00000 0.00000 -0.00007 -0.00007 0.49622 D4 -2.77219 -0.00001 0.00000 -0.00007 -0.00007 -2.77225 D5 -0.00425 -0.00001 0.00000 0.00010 0.00010 -0.00415 D6 3.00425 -0.00002 0.00000 0.00002 0.00002 3.00427 D7 -3.02258 0.00000 0.00000 0.00009 0.00009 -3.02249 D8 -0.01409 -0.00001 0.00000 0.00002 0.00002 -0.01407 D9 0.13130 0.00001 0.00000 -0.00001 -0.00001 0.13130 D10 -3.02982 0.00001 0.00000 -0.00001 -0.00001 -3.02983 D11 -3.13211 0.00000 0.00000 0.00000 0.00000 -3.13211 D12 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D13 -0.39442 -0.00001 0.00000 0.00014 0.00014 -0.39428 D14 1.07910 -0.00005 0.00000 -0.00022 -0.00022 1.07889 D15 2.90397 -0.00003 0.00000 -0.00017 -0.00017 2.90380 D16 2.88336 0.00001 0.00000 0.00022 0.00022 2.88359 D17 -1.92629 -0.00004 0.00000 -0.00014 -0.00014 -1.92643 D18 -0.10142 -0.00002 0.00000 -0.00009 -0.00009 -0.10151 D19 0.02955 0.00001 0.00000 -0.00002 -0.00002 0.02953 D20 -3.12320 0.00001 0.00000 -0.00002 -0.00002 -3.12322 D21 3.03861 0.00000 0.00000 -0.00009 -0.00009 3.03852 D22 -0.11414 -0.00001 0.00000 -0.00009 -0.00009 -0.11423 D23 -0.98835 0.00000 0.00000 -0.00010 -0.00010 -0.98845 D24 1.16887 0.00000 0.00000 -0.00006 -0.00006 1.16881 D25 3.13267 0.00000 0.00000 -0.00006 -0.00006 3.13261 D26 0.02013 0.00000 0.00000 -0.00001 -0.00001 0.02013 D27 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D28 3.14135 0.00001 0.00000 -0.00001 -0.00001 3.14134 D29 -0.00112 0.00000 0.00000 -0.00001 -0.00001 -0.00113 D30 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02043 D31 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D32 3.13280 0.00000 0.00000 0.00001 0.00001 3.13280 D33 -0.00678 0.00000 0.00000 0.00001 0.00001 -0.00677 D34 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00484 D35 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D36 3.13480 0.00000 0.00000 0.00000 0.00000 3.13481 D37 -0.00595 0.00000 0.00000 0.00000 0.00000 -0.00595 D38 -1.82052 0.00000 0.00000 0.00011 0.00011 -1.82042 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000698 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-1.483828D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3718 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0826 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0851 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4611 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3706 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4587 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0839 -DE/DX = 0.0 ! ! R9 R(4,16) 2.0772 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0838 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0893 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3543 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3542 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0906 -DE/DX = 0.0 ! ! R15 R(10,11) 1.448 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0877 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0902 -DE/DX = 0.0 ! ! R18 R(15,16) 1.454 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.8304 -DE/DX = 0.0 ! ! A2 A(2,1,19) 122.9926 -DE/DX = 0.0 ! ! A3 A(6,1,19) 111.6113 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6102 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.4959 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.5121 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.901 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.1595 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.4935 -DE/DX = 0.0 ! ! A10 A(3,4,9) 124.008 -DE/DX = 0.0 ! ! A11 A(3,4,16) 95.8701 -DE/DX = -0.0001 ! ! A12 A(3,4,18) 122.1109 -DE/DX = 0.0 ! ! A13 A(9,4,16) 82.1092 -DE/DX = 0.0 ! ! A14 A(9,4,18) 113.3424 -DE/DX = 0.0 ! ! A15 A(16,4,18) 99.057 -DE/DX = 0.0001 ! ! A16 A(2,7,5) 117.0026 -DE/DX = 0.0 ! ! A17 A(2,7,11) 121.609 -DE/DX = 0.0 ! ! A18 A(5,7,11) 121.3787 -DE/DX = 0.0 ! ! A19 A(3,8,10) 121.6878 -DE/DX = 0.0 ! ! A20 A(3,8,12) 116.9998 -DE/DX = 0.0 ! ! A21 A(10,8,12) 121.3092 -DE/DX = 0.0 ! ! A22 A(8,10,11) 120.1828 -DE/DX = 0.0 ! ! A23 A(8,10,13) 121.8775 -DE/DX = 0.0 ! ! A24 A(11,10,13) 117.9395 -DE/DX = 0.0 ! ! A25 A(7,11,10) 120.8245 -DE/DX = 0.0 ! ! A26 A(7,11,14) 121.5294 -DE/DX = 0.0 ! ! A27 A(10,11,14) 117.6461 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7397 -DE/DX = 0.0 ! ! A29 A(4,16,15) 121.9376 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -174.6587 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -1.9289 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 28.4356 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) -158.8346 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.2435 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 172.1307 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) -173.1813 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) -0.8072 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) 7.523 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) -173.5958 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) -179.4565 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) -0.5753 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -22.5988 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) 61.8281 -DE/DX = -0.0001 ! ! D15 D(2,3,4,18) 166.3854 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) 165.2046 -DE/DX = 0.0 ! ! D17 D(8,3,4,16) -110.3685 -DE/DX = 0.0 ! ! D18 D(8,3,4,18) -5.8112 -DE/DX = 0.0 ! ! D19 D(2,3,8,10) 1.6932 -DE/DX = 0.0 ! ! D20 D(2,3,8,12) -178.9463 -DE/DX = 0.0 ! ! D21 D(4,3,8,10) 174.0997 -DE/DX = 0.0 ! ! D22 D(4,3,8,12) -6.5398 -DE/DX = 0.0 ! ! D23 D(3,4,16,15) -56.6283 -DE/DX = 0.0 ! ! D24 D(9,4,16,15) 66.9711 -DE/DX = 0.0 ! ! D25 D(18,4,16,15) 179.4889 -DE/DX = 0.0 ! ! D26 D(2,7,11,10) 1.1536 -DE/DX = 0.0 ! ! D27 D(2,7,11,14) -178.8967 -DE/DX = 0.0 ! ! D28 D(5,7,11,10) 179.986 -DE/DX = 0.0 ! ! D29 D(5,7,11,14) -0.0643 -DE/DX = 0.0 ! ! D30 D(3,8,10,11) -1.1709 -DE/DX = 0.0 ! ! D31 D(3,8,10,13) 178.9448 -DE/DX = 0.0 ! ! D32 D(12,8,10,11) 179.496 -DE/DX = 0.0 ! ! D33 D(12,8,10,13) -0.3883 -DE/DX = 0.0 ! ! D34 D(8,10,11,7) -0.2777 -DE/DX = 0.0 ! ! D35 D(8,10,11,14) 179.7706 -DE/DX = 0.0 ! ! D36 D(13,10,11,7) 179.611 -DE/DX = 0.0 ! ! D37 D(13,10,11,14) -0.3406 -DE/DX = 0.0 ! ! 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FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 12:47:46 2017.