Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6452. 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 30-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_ts_opt_lem215.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.45543 -2.05066 0.55151 C -0.9518 -1.36813 -0.54491 C 0.21656 0.07375 1.50166 C 0.15673 -1.2994 1.58948 C -1.42114 0.03517 -0.39714 C -0.76703 0.81602 0.68621 H 0.77383 0.65644 2.23524 H -1.24962 -1.89745 -1.45201 C -1.05169 2.10251 0.94027 C -2.38419 0.52036 -1.19306 H 0.67615 -1.83059 2.38771 H -0.39121 -3.1333 0.55818 H -1.77096 2.67895 0.37795 H -2.77479 1.52534 -1.11223 H -0.57688 2.67118 1.7262 H -2.84957 -0.05235 -1.98233 S 1.6288 0.07989 -0.43883 O 0.77904 -0.80955 -1.22332 O 1.97724 1.45029 -0.59188 Add virtual bond connecting atoms O18 and C2 Dist= 3.67D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3836 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.42 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0846 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4871 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.9411 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3773 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.4776 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0901 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.487 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.3403 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.3419 calculate D2E/DX2 analytically ! ! R14 R(9,13) 1.0797 calculate D2E/DX2 analytically ! ! R15 R(9,15) 1.0801 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0812 calculate D2E/DX2 analytically ! ! R17 R(10,16) 1.0805 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.459 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4223 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2231 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 121.234 calculate D2E/DX2 analytically ! ! A3 A(4,1,12) 119.8734 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 119.9995 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.1417 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 95.6827 calculate D2E/DX2 analytically ! ! A7 A(5,2,8) 117.0023 calculate D2E/DX2 analytically ! ! A8 A(5,2,18) 92.5566 calculate D2E/DX2 analytically ! ! A9 A(8,2,18) 95.3006 calculate D2E/DX2 analytically ! ! A10 A(4,3,6) 120.4722 calculate D2E/DX2 analytically ! ! A11 A(4,3,7) 120.8143 calculate D2E/DX2 analytically ! ! A12 A(6,3,7) 116.3061 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 119.9723 calculate D2E/DX2 analytically ! ! A14 A(1,4,11) 118.8611 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 120.7738 calculate D2E/DX2 analytically ! ! A16 A(2,5,6) 115.4098 calculate D2E/DX2 analytically ! ! A17 A(2,5,10) 120.6231 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 123.9601 calculate D2E/DX2 analytically ! ! A19 A(3,6,5) 115.536 calculate D2E/DX2 analytically ! ! A20 A(3,6,9) 121.2205 calculate D2E/DX2 analytically ! ! A21 A(5,6,9) 123.2336 calculate D2E/DX2 analytically ! ! A22 A(6,9,13) 123.6796 calculate D2E/DX2 analytically ! ! A23 A(6,9,15) 123.319 calculate D2E/DX2 analytically ! ! A24 A(13,9,15) 112.9998 calculate D2E/DX2 analytically ! ! A25 A(5,10,14) 123.4804 calculate D2E/DX2 analytically ! ! A26 A(5,10,16) 123.4617 calculate D2E/DX2 analytically ! ! A27 A(14,10,16) 113.0579 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 132.2395 calculate D2E/DX2 analytically ! ! A29 A(2,18,17) 120.4533 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -28.2369 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) 167.7389 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,18) 68.0329 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,5) 161.1548 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,8) -2.8694 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,18) -102.5754 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 1.4721 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,11) -171.3902 calculate D2E/DX2 analytically ! ! D9 D(12,1,4,3) 172.2123 calculate D2E/DX2 analytically ! ! D10 D(12,1,4,11) -0.65 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) 28.0088 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,10) -151.0695 calculate D2E/DX2 analytically ! ! D13 D(8,2,5,6) -167.3219 calculate D2E/DX2 analytically ! ! D14 D(8,2,5,10) 13.5998 calculate D2E/DX2 analytically ! ! D15 D(18,2,5,6) -70.0522 calculate D2E/DX2 analytically ! ! D16 D(18,2,5,10) 110.8694 calculate D2E/DX2 analytically ! ! D17 D(1,2,18,17) -63.3698 calculate D2E/DX2 analytically ! ! D18 D(5,2,18,17) 57.1213 calculate D2E/DX2 analytically ! ! D19 D(8,2,18,17) 174.5454 calculate D2E/DX2 analytically ! ! D20 D(6,3,4,1) 24.7695 calculate D2E/DX2 analytically ! ! D21 D(6,3,4,11) -162.5068 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,1) -173.4882 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,11) -0.7646 calculate D2E/DX2 analytically ! ! D24 D(4,3,6,5) -23.1977 calculate D2E/DX2 analytically ! ! D25 D(4,3,6,9) 155.6932 calculate D2E/DX2 analytically ! ! D26 D(7,3,6,5) 174.2688 calculate D2E/DX2 analytically ! ! D27 D(7,3,6,9) -6.8403 calculate D2E/DX2 analytically ! ! D28 D(2,5,6,3) -2.4695 calculate D2E/DX2 analytically ! ! D29 D(2,5,6,9) 178.6644 calculate D2E/DX2 analytically ! ! D30 D(10,5,6,3) 176.5743 calculate D2E/DX2 analytically ! ! D31 D(10,5,6,9) -2.2918 calculate D2E/DX2 analytically ! ! D32 D(2,5,10,14) 178.6416 calculate D2E/DX2 analytically ! ! D33 D(2,5,10,16) -1.4195 calculate D2E/DX2 analytically ! ! D34 D(6,5,10,14) -0.3547 calculate D2E/DX2 analytically ! ! D35 D(6,5,10,16) 179.5843 calculate D2E/DX2 analytically ! ! D36 D(3,6,9,13) -179.2617 calculate D2E/DX2 analytically ! ! D37 D(3,6,9,15) 1.2482 calculate D2E/DX2 analytically ! ! D38 D(5,6,9,13) -0.4581 calculate D2E/DX2 analytically ! ! D39 D(5,6,9,15) -179.9482 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,2) -107.5652 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455430 -2.050661 0.551511 2 6 0 -0.951797 -1.368133 -0.544908 3 6 0 0.216555 0.073745 1.501664 4 6 0 0.156728 -1.299403 1.589484 5 6 0 -1.421144 0.035166 -0.397137 6 6 0 -0.767027 0.816019 0.686209 7 1 0 0.773830 0.656440 2.235242 8 1 0 -1.249623 -1.897451 -1.452013 9 6 0 -1.051692 2.102510 0.940268 10 6 0 -2.384188 0.520359 -1.193060 11 1 0 0.676154 -1.830591 2.387711 12 1 0 -0.391210 -3.133300 0.558175 13 1 0 -1.770961 2.678947 0.377950 14 1 0 -2.774792 1.525343 -1.112225 15 1 0 -0.576883 2.671180 1.726197 16 1 0 -2.849574 -0.052350 -1.982326 17 16 0 1.628802 0.079893 -0.438831 18 8 0 0.779040 -0.809554 -1.223323 19 8 0 1.977235 1.450288 -0.591878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383604 0.000000 3 C 2.422283 2.762701 0.000000 4 C 1.420040 2.406072 1.377253 0.000000 5 C 2.486606 1.487068 2.507786 2.866604 0.000000 6 C 2.886709 2.514022 1.477623 2.478758 1.487024 7 H 3.416786 3.847846 1.090058 2.150149 3.483290 8 H 2.160631 1.091658 3.841809 3.403849 2.208436 9 C 4.213726 3.776386 2.457540 3.668075 2.489791 10 C 3.657018 2.457284 3.771587 4.184536 1.340283 11 H 2.168074 3.385904 2.150071 1.090473 3.954123 12 H 1.084563 2.155659 3.397747 2.174169 3.465914 13 H 4.912223 4.231023 3.464106 4.583783 2.777177 14 H 4.575507 3.466607 4.229386 4.885922 2.136432 15 H 4.867281 4.649143 2.725184 4.040100 3.488537 16 H 4.018147 2.720113 4.642761 4.832269 2.135625 17 S 3.140710 2.961000 2.400000 2.860685 3.050559 18 O 2.492849 1.941148 2.919274 2.922175 2.497388 19 O 4.413824 4.065087 3.062317 3.953908 3.686390 6 7 8 9 10 6 C 0.000000 7 H 2.190710 0.000000 8 H 3.488239 4.920627 0.000000 9 C 1.341879 2.664696 4.664962 0.000000 10 C 2.496853 4.663137 2.683300 2.971504 0.000000 11 H 3.461564 2.493614 4.296111 4.533192 5.264464 12 H 3.969226 4.304881 2.510986 5.291119 4.515308 13 H 2.138553 3.743799 4.956206 1.079736 2.739274 14 H 2.787225 4.955123 3.762594 2.741336 1.081249 15 H 2.135264 2.478453 5.605889 1.080053 4.051474 16 H 3.494588 5.605294 2.499094 4.051834 1.080519 17 S 2.747288 2.866016 3.636173 3.630143 4.106941 18 O 2.946035 3.756439 2.313286 4.063597 3.431559 19 O 3.093021 3.173482 4.728615 3.456481 4.499800 11 12 13 14 15 11 H 0.000000 12 H 2.486668 0.000000 13 H 5.510303 5.976488 0.000000 14 H 5.951544 5.493146 2.135205 0.000000 15 H 4.719496 5.923744 1.801014 3.768340 0.000000 16 H 5.889832 4.689344 3.767531 1.803270 5.131850 17 S 3.542150 3.924166 4.356673 4.683420 4.033257 18 O 3.754020 3.153255 4.608277 4.253682 4.759591 19 O 4.618975 5.285966 4.061914 4.781020 3.658903 16 17 18 19 16 H 0.000000 17 S 4.738746 0.000000 18 O 3.783686 1.458986 0.000000 19 O 5.243029 1.422256 2.634631 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 0.455429 2.050661 0.551511 2 6 0 0.951796 1.368133 -0.544908 3 6 0 -0.216555 -0.073745 1.501664 4 6 0 -0.156729 1.299403 1.589484 5 6 0 1.421144 -0.035165 -0.397137 6 6 0 0.767027 -0.816019 0.686209 7 1 0 -0.773830 -0.656441 2.235242 8 1 0 1.249622 1.897452 -1.452013 9 6 0 1.051693 -2.102510 0.940268 10 6 0 2.384188 -0.520358 -1.193060 11 1 0 -0.676155 1.830591 2.387711 12 1 0 0.391208 3.133300 0.558175 13 1 0 1.770962 -2.678946 0.377950 14 1 0 2.774793 -1.525342 -1.112225 15 1 0 0.576884 -2.671180 1.726197 16 1 0 2.849574 0.052351 -1.982326 17 16 0 -1.628802 -0.079894 -0.438831 18 8 0 -0.779040 0.809553 -1.223323 19 8 0 -1.977234 -1.450289 -0.591878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2915139 1.0898029 0.9309845 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.0077964563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.920891803941E-02 A.U. after 22 cycles NFock= 21 Conv=0.31D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.34D-04 Max=4.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.04D-04 Max=1.08D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.31D-05 Max=2.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.54D-06 Max=9.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.32D-06 Max=2.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.76D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 49 RMS=1.51D-07 Max=1.47D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=2.40D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=4.96D-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 -- -1.17165 -1.10863 -1.07689 -1.01347 -0.98969 Alpha occ. eigenvalues -- -0.89927 -0.84536 -0.77098 -0.74659 -0.71654 Alpha occ. eigenvalues -- -0.63213 -0.60618 -0.59978 -0.58475 -0.54681 Alpha occ. eigenvalues -- -0.53946 -0.52472 -0.52065 -0.50940 -0.48972 Alpha occ. eigenvalues -- -0.47375 -0.45306 -0.44335 -0.43375 -0.42654 Alpha occ. eigenvalues -- -0.40157 -0.37020 -0.34913 -0.30860 Alpha virt. eigenvalues -- -0.02930 -0.01601 0.02095 0.03001 0.04489 Alpha virt. eigenvalues -- 0.08620 0.10384 0.13613 0.13953 0.15324 Alpha virt. eigenvalues -- 0.16737 0.17734 0.19082 0.19731 0.20885 Alpha virt. eigenvalues -- 0.21210 0.21339 0.21594 0.22061 0.22411 Alpha virt. eigenvalues -- 0.22803 0.22898 0.23895 0.28076 0.29051 Alpha virt. eigenvalues -- 0.29532 0.30335 0.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.329024 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.902769 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.324409 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.017724 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.011395 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.937856 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834274 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856170 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.355522 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.327002 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863050 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835335 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.840993 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839595 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839477 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843110 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.837575 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.602816 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.601906 Mulliken charges: 1 1 C -0.329024 2 C 0.097231 3 C -0.324409 4 C -0.017724 5 C -0.011395 6 C 0.062144 7 H 0.165726 8 H 0.143830 9 C -0.355522 10 C -0.327002 11 H 0.136950 12 H 0.164665 13 H 0.159007 14 H 0.160405 15 H 0.160523 16 H 0.156890 17 S 1.162425 18 O -0.602816 19 O -0.601906 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.164358 2 C 0.241061 3 C -0.158682 4 C 0.119226 5 C -0.011395 6 C 0.062144 9 C -0.035991 10 C -0.009707 17 S 1.162425 18 O -0.602816 19 O -0.601906 APT charges: 1 1 C -0.329024 2 C 0.097231 3 C -0.324409 4 C -0.017724 5 C -0.011395 6 C 0.062144 7 H 0.165726 8 H 0.143830 9 C -0.355522 10 C -0.327002 11 H 0.136950 12 H 0.164665 13 H 0.159007 14 H 0.160405 15 H 0.160523 16 H 0.156890 17 S 1.162425 18 O -0.602816 19 O -0.601906 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.164358 2 C 0.241061 3 C -0.158682 4 C 0.119226 5 C -0.011395 6 C 0.062144 9 C -0.035991 10 C -0.009707 17 S 1.162425 18 O -0.602816 19 O -0.601906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4761 Y= 0.9284 Z= 1.3525 Tot= 1.7082 N-N= 3.490077964563D+02 E-N=-6.263451966040D+02 KE=-3.454668120626D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 67.301 17.707 123.356 -20.317 -5.416 73.266 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 -0.000043873 -0.000032794 -0.000040504 2 6 -0.006570185 -0.002120279 0.002631784 3 6 -0.001153196 -0.000053758 0.001538006 4 6 0.000039368 0.000036100 0.000041651 5 6 -0.000027292 0.000000718 -0.000017069 6 6 -0.000012766 0.000021378 0.000015034 7 1 0.000008205 0.000017027 0.000007402 8 1 0.000011122 0.000008332 -0.000022856 9 6 -0.000012210 0.000002419 0.000008735 10 6 -0.000006879 0.000005194 0.000008808 11 1 -0.000008186 -0.000010687 -0.000001901 12 1 0.000013116 0.000012798 0.000005378 13 1 0.000006998 0.000002446 -0.000007518 14 1 0.000003256 -0.000003960 -0.000000005 15 1 0.000008667 0.000003163 -0.000000339 16 1 -0.000001086 -0.000003376 -0.000002073 17 16 0.001140535 0.000006919 -0.001559865 18 8 0.006596784 0.002095494 -0.002605148 19 8 0.000007623 0.000012866 0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.006596784 RMS 0.001431050 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008969984 RMS 0.001238585 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04882 0.00200 0.00981 0.01067 0.01188 Eigenvalues --- 0.01684 0.01836 0.01934 0.01966 0.02071 Eigenvalues --- 0.02453 0.02911 0.04006 0.04354 0.04489 Eigenvalues --- 0.04618 0.06764 0.07756 0.07965 0.08535 Eigenvalues --- 0.08595 0.10176 0.10421 0.10675 0.10797 Eigenvalues --- 0.10909 0.13845 0.14756 0.14843 0.15825 Eigenvalues --- 0.17993 0.19928 0.25972 0.26280 0.26841 Eigenvalues --- 0.26884 0.27046 0.27734 0.27933 0.28037 Eigenvalues --- 0.28226 0.36797 0.37321 0.39119 0.45406 Eigenvalues --- 0.50322 0.56026 0.61042 0.72219 0.75665 Eigenvalues --- 0.77206 Eigenvectors required to have negative eigenvalues: R6 D24 D20 R18 D1 1 0.76624 0.20475 -0.19972 -0.18889 0.17392 D21 D25 D11 R2 D4 1 -0.17390 0.15833 -0.15405 0.14824 0.14395 RFO step: Lambda0=1.253297243D-03 Lambda=-4.72715697D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02863091 RMS(Int)= 0.00057075 Iteration 2 RMS(Cart)= 0.00086228 RMS(Int)= 0.00022065 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00022065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61463 0.00032 0.00000 0.01911 0.01914 2.63377 R2 2.68349 0.00031 0.00000 -0.02068 -0.02065 2.66284 R3 2.04953 -0.00001 0.00000 -0.00043 -0.00043 2.04910 R4 2.81015 0.00023 0.00000 0.00209 0.00209 2.81224 R5 2.06293 0.00001 0.00000 0.00022 0.00022 2.06316 R6 3.66824 0.00897 0.00000 -0.06412 -0.06412 3.60412 R7 2.60263 -0.00005 0.00000 0.01929 0.01929 2.62192 R8 2.79230 0.00016 0.00000 0.00305 0.00301 2.79532 R9 2.05991 0.00002 0.00000 0.00045 0.00045 2.06036 R10 2.06069 0.00000 0.00000 0.00006 0.00006 2.06076 R11 2.81007 0.00038 0.00000 -0.00015 -0.00019 2.80988 R12 2.53277 0.00000 0.00000 -0.00074 -0.00074 2.53203 R13 2.53578 0.00001 0.00000 -0.00091 -0.00091 2.53487 R14 2.04040 0.00000 0.00000 -0.00032 -0.00032 2.04008 R15 2.04100 0.00001 0.00000 -0.00005 -0.00005 2.04095 R16 2.04326 0.00000 0.00000 0.00064 0.00064 2.04391 R17 2.04188 0.00000 0.00000 0.00019 0.00019 2.04208 R18 2.75708 -0.00016 0.00000 0.02502 0.02502 2.78210 R19 2.68767 0.00001 0.00000 0.00779 0.00779 2.69546 A1 2.06338 0.00052 0.00000 -0.00561 -0.00600 2.05738 A2 2.11593 -0.00032 0.00000 -0.00523 -0.00502 2.11091 A3 2.09218 -0.00013 0.00000 0.01048 0.01066 2.10284 A4 2.09439 -0.00078 0.00000 -0.00979 -0.01033 2.08405 A5 2.11432 0.00023 0.00000 -0.00314 -0.00315 2.11117 A6 1.66998 0.00137 0.00000 0.00559 0.00571 1.67569 A7 2.04207 0.00037 0.00000 0.00388 0.00376 2.04584 A8 1.61542 0.00116 0.00000 0.02123 0.02132 1.63674 A9 1.66331 -0.00189 0.00000 0.00690 0.00683 1.67014 A10 2.10264 -0.00025 0.00000 -0.01437 -0.01560 2.08703 A11 2.10861 0.00017 0.00000 -0.00590 -0.00656 2.10205 A12 2.02992 0.00013 0.00000 -0.00029 -0.00102 2.02890 A13 2.09391 0.00008 0.00000 -0.00473 -0.00515 2.08876 A14 2.07452 -0.00005 0.00000 0.00942 0.00963 2.08414 A15 2.10790 0.00001 0.00000 -0.00529 -0.00510 2.10280 A16 2.01428 0.00032 0.00000 -0.00493 -0.00538 2.00891 A17 2.10527 -0.00015 0.00000 0.00156 0.00178 2.10705 A18 2.16351 -0.00018 0.00000 0.00342 0.00364 2.16715 A19 2.01648 0.00017 0.00000 -0.00545 -0.00594 2.01054 A20 2.11570 -0.00010 0.00000 0.00358 0.00382 2.11952 A21 2.15083 -0.00008 0.00000 0.00194 0.00218 2.15301 A22 2.15862 0.00000 0.00000 0.00023 0.00023 2.15885 A23 2.15232 0.00000 0.00000 -0.00048 -0.00048 2.15184 A24 1.97222 0.00000 0.00000 0.00024 0.00024 1.97246 A25 2.15514 0.00000 0.00000 -0.00127 -0.00127 2.15387 A26 2.15481 0.00000 0.00000 0.00093 0.00093 2.15575 A27 1.97323 0.00000 0.00000 0.00034 0.00034 1.97357 A28 2.30802 0.00001 0.00000 -0.02731 -0.02731 2.28070 A29 2.10231 0.00529 0.00000 -0.00441 -0.00441 2.09790 D1 -0.49283 -0.00005 0.00000 -0.04879 -0.04874 -0.54156 D2 2.92760 0.00065 0.00000 -0.01126 -0.01132 2.91628 D3 1.18740 0.00199 0.00000 -0.02233 -0.02235 1.16505 D4 2.81268 -0.00055 0.00000 -0.04728 -0.04725 2.76543 D5 -0.05008 0.00015 0.00000 -0.00975 -0.00983 -0.05991 D6 -1.79028 0.00148 0.00000 -0.02081 -0.02086 -1.81114 D7 0.02569 0.00028 0.00000 -0.00158 -0.00168 0.02401 D8 -2.99132 -0.00012 0.00000 0.00423 0.00420 -2.98712 D9 3.00567 0.00076 0.00000 -0.00457 -0.00467 3.00100 D10 -0.01134 0.00036 0.00000 0.00124 0.00121 -0.01014 D11 0.48885 0.00006 0.00000 0.03338 0.03327 0.52212 D12 -2.63666 0.00042 0.00000 0.02992 0.02988 -2.60678 D13 -2.92032 -0.00062 0.00000 -0.00362 -0.00374 -2.92406 D14 0.23736 -0.00027 0.00000 -0.00707 -0.00714 0.23022 D15 -1.22264 -0.00211 0.00000 0.01562 0.01564 -1.20700 D16 1.93504 -0.00176 0.00000 0.01216 0.01224 1.94728 D17 -1.10601 0.00004 0.00000 -0.01696 -0.01685 -1.12286 D18 0.99696 -0.00043 0.00000 -0.02323 -0.02339 0.97356 D19 3.04639 -0.00010 0.00000 -0.01593 -0.01588 3.03051 D20 0.43231 -0.00039 0.00000 0.06552 0.06532 0.49762 D21 -2.83628 0.00001 0.00000 0.06065 0.06044 -2.77584 D22 -3.02794 -0.00017 0.00000 -0.01033 -0.01019 -3.03813 D23 -0.01334 0.00023 0.00000 -0.01520 -0.01507 -0.02841 D24 -0.40488 0.00043 0.00000 -0.07661 -0.07644 -0.48132 D25 2.71736 0.00009 0.00000 -0.07272 -0.07257 2.64478 D26 3.04156 0.00022 0.00000 -0.00320 -0.00317 3.03840 D27 -0.11938 -0.00013 0.00000 0.00069 0.00070 -0.11869 D28 -0.04310 -0.00039 0.00000 0.02726 0.02732 -0.01578 D29 3.11828 -0.00004 0.00000 0.02326 0.02335 -3.14155 D30 3.08180 -0.00076 0.00000 0.03082 0.03082 3.11262 D31 -0.04000 -0.00041 0.00000 0.02682 0.02685 -0.01315 D32 3.11788 -0.00019 0.00000 0.00372 0.00370 3.12158 D33 -0.02477 -0.00019 0.00000 0.00295 0.00292 -0.02185 D34 -0.00619 0.00019 0.00000 0.00004 0.00007 -0.00612 D35 3.13434 0.00019 0.00000 -0.00073 -0.00071 3.13363 D36 -3.12871 0.00017 0.00000 -0.00346 -0.00344 -3.13215 D37 0.02179 0.00019 0.00000 -0.00211 -0.00210 0.01969 D38 -0.00800 -0.00019 0.00000 0.00066 0.00065 -0.00734 D39 -3.14069 -0.00018 0.00000 0.00201 0.00200 -3.13869 D40 -1.87737 0.00000 0.00000 0.03709 0.03709 -1.84027 Item Value Threshold Converged? Maximum Force 0.008970 0.000450 NO RMS Force 0.001239 0.000300 NO Maximum Displacement 0.087082 0.001800 NO RMS Displacement 0.028869 0.001200 NO Predicted change in Energy= 4.021425D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464991 -2.046190 0.562294 2 6 0 -0.932856 -1.359740 -0.556802 3 6 0 0.258008 0.080095 1.458291 4 6 0 0.156833 -1.298150 1.581792 5 6 0 -1.412495 0.041045 -0.407082 6 6 0 -0.757289 0.819664 0.677077 7 1 0 0.819912 0.660506 2.190500 8 1 0 -1.229742 -1.895288 -1.460696 9 6 0 -1.062348 2.095634 0.956683 10 6 0 -2.377688 0.522786 -1.201838 11 1 0 0.659906 -1.818883 2.397242 12 1 0 -0.437284 -3.130023 0.580334 13 1 0 -1.802265 2.666704 0.416441 14 1 0 -2.771127 1.526897 -1.119366 15 1 0 -0.583898 2.660987 1.742759 16 1 0 -2.841816 -0.050462 -1.991593 17 16 0 1.626848 0.074204 -0.410070 18 8 0 0.783854 -0.836460 -1.202218 19 8 0 1.932462 1.455123 -0.595036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393732 0.000000 3 C 2.417980 2.748069 0.000000 4 C 1.409115 2.401000 1.387461 0.000000 5 C 2.488776 1.488176 2.504341 2.865633 0.000000 6 C 2.883008 2.510594 1.479218 2.477754 1.486924 7 H 3.410019 3.834222 1.090294 2.155581 3.480633 8 H 2.167972 1.091777 3.825706 3.396453 2.211987 9 C 4.203223 3.774522 2.461168 3.659909 2.490742 10 C 3.656530 2.459169 3.770830 4.181890 1.339892 11 H 2.164277 3.387341 2.156216 1.090507 3.952014 12 H 1.084337 2.161613 3.399867 2.170634 3.461459 13 H 4.901117 4.232650 3.467092 4.573420 2.779244 14 H 4.573094 3.468197 4.232400 4.883655 2.135646 15 H 4.854395 4.644997 2.729603 4.031049 3.488909 16 H 4.019274 2.723410 4.639791 4.828840 2.135885 17 S 3.133266 2.937654 2.316146 2.830515 3.039525 18 O 2.477209 1.907217 2.862673 2.890851 2.495236 19 O 4.398454 4.016835 2.985072 3.933440 3.636438 6 7 8 9 10 6 C 0.000000 7 H 2.191653 0.000000 8 H 3.487728 4.905547 0.000000 9 C 1.341395 2.669232 4.668962 0.000000 10 C 2.498830 4.663858 2.689213 2.977111 0.000000 11 H 3.453888 2.493133 4.296544 4.512739 5.259636 12 H 3.963810 4.305959 2.513635 5.276347 4.503811 13 H 2.138098 3.748057 4.966205 1.079565 2.747058 14 H 2.789790 4.959980 3.768782 2.748339 1.081589 15 H 2.134528 2.484568 5.607038 1.080024 4.057122 16 H 3.496308 5.603894 2.506794 4.057656 1.080620 17 S 2.724281 2.785294 3.625302 3.631249 4.106633 18 O 2.941023 3.708469 2.289650 4.082461 3.441352 19 O 3.042506 3.102966 4.687660 3.433217 4.451389 11 12 13 14 15 11 H 0.000000 12 H 2.494808 0.000000 13 H 5.486925 5.957523 0.000000 14 H 5.944136 5.479297 2.143958 0.000000 15 H 4.695171 5.908343 1.800991 3.776491 0.000000 16 H 5.886530 4.677635 3.776544 1.803840 5.137658 17 S 3.521329 3.938097 4.377556 4.685680 4.026601 18 O 3.733180 3.151047 4.645452 4.269685 4.772396 19 O 4.614353 5.293464 4.054529 4.733268 3.640256 16 17 18 19 16 H 0.000000 17 S 4.741910 0.000000 18 O 3.792940 1.472224 0.000000 19 O 5.197200 1.426377 2.634260 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 0.390767 2.054304 0.581671 2 6 0 0.898279 1.391590 -0.534451 3 6 0 -0.278611 -0.100607 1.450533 4 6 0 -0.223352 1.279170 1.585479 5 6 0 1.419762 0.005611 -0.386849 6 6 0 0.772209 -0.801637 0.680845 7 1 0 -0.833533 -0.704109 2.169274 8 1 0 1.192558 1.943162 -1.429518 9 6 0 1.113151 -2.069393 0.956336 10 6 0 2.412526 -0.439213 -1.169065 11 1 0 -0.755865 1.777456 2.396247 12 1 0 0.328299 3.136544 0.606964 13 1 0 1.879507 -2.612582 0.424261 14 1 0 2.836329 -1.430948 -1.087291 15 1 0 0.640278 -2.655610 1.730411 16 1 0 2.870894 0.154470 -1.946997 17 16 0 -1.616541 -0.123851 -0.439952 18 8 0 -0.790246 0.819096 -1.211660 19 8 0 -1.875029 -1.512312 -0.639728 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2975194 1.1046048 0.9376355 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.7343194727 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\lem215\DA2 EXO\exo_ts_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 -0.004224 0.007033 -0.016300 Ang= -2.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.952112541125E-02 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 1.0003 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 0.000780663 -0.000264936 0.001248479 2 6 0.000571902 0.000837652 -0.001200717 3 6 0.000913778 0.001274207 -0.000620043 4 6 -0.000306615 -0.001803600 -0.000228824 5 6 -0.000216617 0.000055805 -0.000041473 6 6 -0.000496482 0.000301703 0.000055642 7 1 -0.000098762 0.000070463 0.000296103 8 1 -0.000022197 -0.000034842 -0.000032363 9 6 -0.000018472 -0.000085712 -0.000024052 10 6 0.000042867 -0.000001473 0.000034925 11 1 -0.000125661 0.000002924 0.000064917 12 1 -0.000106842 -0.000026516 0.000067783 13 1 0.000019254 0.000011393 -0.000023224 14 1 0.000010195 0.000006647 -0.000006546 15 1 -0.000001199 -0.000000927 0.000005779 16 1 -0.000000840 -0.000001817 0.000000228 17 16 0.000601580 0.000414802 0.001015029 18 8 -0.001605465 -0.001106347 -0.000543786 19 8 0.000058912 0.000350574 -0.000067857 ------------------------------------------------------------------- Cartesian Forces: Max 0.001803600 RMS 0.000550764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001520871 RMS 0.000305618 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06122 0.00242 0.01008 0.01077 0.01248 Eigenvalues --- 0.01696 0.01833 0.01932 0.01967 0.02065 Eigenvalues --- 0.02450 0.02908 0.04053 0.04402 0.04494 Eigenvalues --- 0.04709 0.06760 0.07758 0.07964 0.08534 Eigenvalues --- 0.08595 0.10167 0.10409 0.10675 0.10795 Eigenvalues --- 0.10899 0.13838 0.14754 0.14841 0.15817 Eigenvalues --- 0.17990 0.19910 0.25968 0.26269 0.26840 Eigenvalues --- 0.26878 0.27026 0.27687 0.27933 0.28036 Eigenvalues --- 0.28210 0.36789 0.37311 0.39119 0.45404 Eigenvalues --- 0.50322 0.56009 0.61031 0.72105 0.75663 Eigenvalues --- 0.77196 Eigenvectors required to have negative eigenvalues: R6 D24 R18 D20 D21 1 -0.75582 -0.20789 0.20312 0.19915 0.17749 D1 D25 R2 R1 D11 1 -0.16667 -0.16285 -0.15590 0.14529 0.14304 RFO step: Lambda0=5.621931440D-05 Lambda=-2.33425705D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00463707 RMS(Int)= 0.00001399 Iteration 2 RMS(Cart)= 0.00001881 RMS(Int)= 0.00000494 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63377 0.00116 0.00000 -0.00184 -0.00184 2.63193 R2 2.66284 -0.00057 0.00000 0.00196 0.00196 2.66480 R3 2.04910 0.00002 0.00000 0.00020 0.00020 2.04930 R4 2.81224 0.00017 0.00000 -0.00094 -0.00094 2.81131 R5 2.06316 0.00005 0.00000 -0.00010 -0.00010 2.06305 R6 3.60412 -0.00108 0.00000 0.02193 0.02193 3.62604 R7 2.62192 0.00152 0.00000 -0.00069 -0.00069 2.62123 R8 2.79532 0.00043 0.00000 0.00030 0.00031 2.79562 R9 2.06036 0.00019 0.00000 0.00029 0.00029 2.06064 R10 2.06076 -0.00001 0.00000 -0.00017 -0.00017 2.06059 R11 2.80988 0.00006 0.00000 0.00009 0.00009 2.80997 R12 2.53203 -0.00005 0.00000 0.00018 0.00018 2.53221 R13 2.53487 -0.00008 0.00000 -0.00001 -0.00001 2.53486 R14 2.04008 0.00000 0.00000 0.00008 0.00008 2.04016 R15 2.04095 0.00000 0.00000 0.00003 0.00003 2.04097 R16 2.04391 0.00000 0.00000 -0.00007 -0.00007 2.04384 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78210 0.00136 0.00000 -0.00156 -0.00156 2.78054 R19 2.69546 0.00036 0.00000 -0.00022 -0.00022 2.69524 A1 2.05738 -0.00005 0.00000 0.00155 0.00153 2.05891 A2 2.11091 0.00005 0.00000 0.00032 0.00032 2.11123 A3 2.10284 0.00000 0.00000 -0.00127 -0.00126 2.10158 A4 2.08405 0.00006 0.00000 0.00261 0.00259 2.08664 A5 2.11117 0.00000 0.00000 0.00020 0.00019 2.11136 A6 1.67569 -0.00017 0.00000 -0.00232 -0.00231 1.67338 A7 2.04584 -0.00006 0.00000 -0.00010 -0.00011 2.04573 A8 1.63674 0.00005 0.00000 -0.00464 -0.00463 1.63211 A9 1.67014 0.00014 0.00000 -0.00186 -0.00187 1.66828 A10 2.08703 -0.00012 0.00000 0.00133 0.00132 2.08835 A11 2.10205 0.00000 0.00000 0.00013 0.00014 2.10218 A12 2.02890 0.00003 0.00000 0.00007 0.00007 2.02898 A13 2.08876 -0.00005 0.00000 0.00073 0.00072 2.08947 A14 2.08414 0.00002 0.00000 -0.00073 -0.00072 2.08342 A15 2.10280 0.00003 0.00000 0.00035 0.00035 2.10316 A16 2.00891 0.00008 0.00000 0.00130 0.00129 2.01019 A17 2.10705 -0.00001 0.00000 -0.00036 -0.00036 2.10669 A18 2.16715 -0.00006 0.00000 -0.00093 -0.00093 2.16623 A19 2.01054 0.00000 0.00000 0.00113 0.00111 2.01166 A20 2.11952 0.00004 0.00000 -0.00080 -0.00079 2.11873 A21 2.15301 -0.00004 0.00000 -0.00033 -0.00033 2.15269 A22 2.15885 0.00000 0.00000 -0.00002 -0.00002 2.15882 A23 2.15184 0.00000 0.00000 0.00011 0.00011 2.15195 A24 1.97246 0.00000 0.00000 -0.00008 -0.00008 1.97238 A25 2.15387 0.00000 0.00000 0.00017 0.00017 2.15404 A26 2.15575 0.00000 0.00000 -0.00016 -0.00016 2.15559 A27 1.97357 0.00000 0.00000 -0.00001 -0.00001 1.97356 A28 2.28070 -0.00007 0.00000 0.00058 0.00058 2.28128 A29 2.09790 -0.00063 0.00000 -0.00234 -0.00234 2.09556 D1 -0.54156 -0.00005 0.00000 0.01099 0.01100 -0.53056 D2 2.91628 -0.00002 0.00000 0.00110 0.00110 2.91738 D3 1.16505 -0.00008 0.00000 0.00473 0.00473 1.16977 D4 2.76543 -0.00009 0.00000 0.00704 0.00704 2.77247 D5 -0.05991 -0.00006 0.00000 -0.00285 -0.00285 -0.06276 D6 -1.81114 -0.00012 0.00000 0.00077 0.00077 -1.81037 D7 0.02401 -0.00004 0.00000 -0.00187 -0.00187 0.02214 D8 -2.98712 -0.00011 0.00000 -0.00492 -0.00492 -2.99205 D9 3.00100 0.00000 0.00000 0.00222 0.00222 3.00322 D10 -0.01014 -0.00006 0.00000 -0.00083 -0.00083 -0.01097 D11 0.52212 0.00004 0.00000 -0.01065 -0.01066 0.51146 D12 -2.60678 0.00002 0.00000 -0.01103 -0.01104 -2.61782 D13 -2.92406 0.00002 0.00000 -0.00110 -0.00110 -2.92516 D14 0.23022 0.00000 0.00000 -0.00148 -0.00148 0.22875 D15 -1.20700 0.00020 0.00000 -0.00568 -0.00568 -1.21268 D16 1.94728 0.00017 0.00000 -0.00606 -0.00606 1.94123 D17 -1.12286 0.00005 0.00000 0.00363 0.00363 -1.11923 D18 0.97356 0.00010 0.00000 0.00522 0.00521 0.97878 D19 3.03051 0.00006 0.00000 0.00420 0.00420 3.03471 D20 0.49762 0.00010 0.00000 -0.00764 -0.00764 0.48998 D21 -2.77584 0.00017 0.00000 -0.00464 -0.00464 -2.78048 D22 -3.03813 -0.00015 0.00000 -0.00317 -0.00317 -3.04131 D23 -0.02841 -0.00008 0.00000 -0.00017 -0.00017 -0.02859 D24 -0.48132 -0.00015 0.00000 0.00731 0.00731 -0.47401 D25 2.64478 -0.00009 0.00000 0.00723 0.00723 2.65202 D26 3.03840 0.00009 0.00000 0.00302 0.00302 3.04142 D27 -0.11869 0.00016 0.00000 0.00295 0.00295 -0.11574 D28 -0.01578 0.00011 0.00000 0.00165 0.00165 -0.01413 D29 -3.14155 0.00004 0.00000 0.00173 0.00173 -3.13982 D30 3.11262 0.00014 0.00000 0.00205 0.00205 3.11467 D31 -0.01315 0.00007 0.00000 0.00213 0.00213 -0.01102 D32 3.12158 0.00003 0.00000 0.00046 0.00046 3.12204 D33 -0.02185 0.00002 0.00000 0.00018 0.00018 -0.02167 D34 -0.00612 0.00000 0.00000 0.00003 0.00003 -0.00609 D35 3.13363 -0.00001 0.00000 -0.00025 -0.00025 3.13338 D36 -3.13215 -0.00006 0.00000 -0.00006 -0.00006 -3.13221 D37 0.01969 -0.00004 0.00000 0.00005 0.00005 0.01973 D38 -0.00734 0.00001 0.00000 -0.00012 -0.00012 -0.00746 D39 -3.13869 0.00003 0.00000 -0.00002 -0.00002 -3.13871 D40 -1.84027 0.00001 0.00000 -0.00584 -0.00584 -1.84611 Item Value Threshold Converged? Maximum Force 0.001521 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.013405 0.001800 NO RMS Displacement 0.004640 0.001200 NO Predicted change in Energy= 1.645825D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.462950 -2.047129 0.562073 2 6 0 -0.938895 -1.361870 -0.553128 3 6 0 0.254421 0.080119 1.463223 4 6 0 0.158829 -1.298519 1.582611 5 6 0 -1.414123 0.040092 -0.405306 6 6 0 -0.759371 0.818930 0.679035 7 1 0 0.813496 0.660892 2.197532 8 1 0 -1.236835 -1.897340 -1.456654 9 6 0 -1.063632 2.095479 0.956843 10 6 0 -2.376155 0.524108 -1.202669 11 1 0 0.663433 -1.819874 2.396599 12 1 0 -0.431740 -3.130983 0.579581 13 1 0 -1.802252 2.666676 0.414876 14 1 0 -2.766554 1.529538 -1.122330 15 1 0 -0.585792 2.661339 1.742942 16 1 0 -2.840273 -0.048594 -1.992825 17 16 0 1.629179 0.074146 -0.416065 18 8 0 0.784966 -0.833095 -1.209307 19 8 0 1.938269 1.454533 -0.598321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392758 0.000000 3 C 2.419065 2.751183 0.000000 4 C 1.410151 2.402164 1.387095 0.000000 5 C 2.489387 1.487680 2.505403 2.866683 0.000000 6 C 2.883720 2.511243 1.479380 2.478533 1.486971 7 H 3.411367 3.837782 1.090446 2.155460 3.481730 8 H 2.167163 1.091722 3.828821 3.397587 2.211427 9 C 4.204505 3.774763 2.460765 3.661314 2.490563 10 C 3.658678 2.458563 3.771477 4.184005 1.339987 11 H 2.164687 3.387936 2.156027 1.090419 3.953022 12 H 1.084444 2.161018 3.400414 2.170891 3.462773 13 H 4.902587 4.232210 3.466874 4.575174 2.778900 14 H 4.575626 3.467646 4.232280 4.885947 2.135800 15 H 4.855844 4.645732 2.728901 4.032449 3.488844 16 H 4.021605 2.722620 4.640902 4.831218 2.135881 17 S 3.135852 2.945493 2.328458 2.835638 3.043512 18 O 2.483739 1.918820 2.873648 2.898874 2.498974 19 O 4.401591 4.026442 2.995717 3.937279 3.643684 6 7 8 9 10 6 C 0.000000 7 H 2.191966 0.000000 8 H 3.488160 4.909326 0.000000 9 C 1.341391 2.668512 4.668786 0.000000 10 C 2.498344 4.664113 2.688115 2.975805 0.000000 11 H 3.455094 2.493260 4.297044 4.515046 5.261946 12 H 3.964725 4.306588 2.513227 5.278022 4.507422 13 H 2.138118 3.747421 4.965135 1.079608 2.745254 14 H 2.789026 4.959111 3.767665 2.746487 1.081552 15 H 2.134596 2.483233 5.607390 1.080037 4.055833 16 H 3.495939 5.604685 2.505264 4.056358 1.080620 17 S 2.731139 2.800089 3.630926 3.636192 4.106570 18 O 2.946184 3.720129 2.298147 4.084858 3.440165 19 O 3.051703 3.116372 4.696070 3.441040 4.454793 11 12 13 14 15 11 H 0.000000 12 H 2.493986 0.000000 13 H 5.489623 5.959722 0.000000 14 H 5.946951 5.483458 2.141487 0.000000 15 H 4.697776 5.910003 1.800989 3.774451 0.000000 16 H 5.889009 4.681819 3.774547 1.803801 5.136378 17 S 3.525770 3.938471 4.380228 4.683956 4.032490 18 O 3.740463 3.156071 4.645435 4.266485 4.775544 19 O 4.616979 5.294465 4.060463 4.734508 3.648120 16 17 18 19 16 H 0.000000 17 S 4.741017 0.000000 18 O 3.791003 1.471399 0.000000 19 O 5.199856 1.426261 2.633752 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 0.395323 2.055478 0.577295 2 6 0 0.904777 1.391327 -0.535870 3 6 0 -0.268520 -0.097540 1.458035 4 6 0 -0.215751 1.282617 1.586156 5 6 0 1.420069 0.003375 -0.390079 6 6 0 0.776190 -0.801061 0.682016 7 1 0 -0.818571 -0.699086 2.182368 8 1 0 1.197191 1.940767 -1.432790 9 6 0 1.115303 -2.069538 0.956418 10 6 0 2.405557 -0.446941 -1.178491 11 1 0 -0.745366 1.783849 2.396888 12 1 0 0.331406 3.137791 0.600400 13 1 0 1.877089 -2.615181 0.420219 14 1 0 2.824966 -1.440689 -1.099012 15 1 0 0.645385 -2.654050 1.733595 16 1 0 2.861603 0.144023 -1.959851 17 16 0 -1.620502 -0.121695 -0.437560 18 8 0 -0.794558 0.815047 -1.215600 19 8 0 -1.885861 -1.509622 -0.631117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953881 1.1011020 0.9361554 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5275874599 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\lem215\DA2 EXO\exo_ts_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000894 -0.001788 0.000944 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953520616883E-02 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 1.0003 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 -0.000116487 0.000026164 -0.000188816 2 6 -0.000147544 -0.000121790 0.000189776 3 6 -0.000105265 -0.000139338 0.000054437 4 6 0.000038043 0.000192334 0.000058116 5 6 0.000046009 -0.000026684 0.000005884 6 6 0.000063188 -0.000017684 -0.000014965 7 1 0.000026554 -0.000006101 -0.000045818 8 1 0.000019070 0.000010429 0.000003219 9 6 -0.000004501 0.000008240 0.000002960 10 6 -0.000003906 0.000000696 -0.000008197 11 1 0.000019807 -0.000004438 -0.000008667 12 1 0.000014131 0.000002884 -0.000011847 13 1 -0.000001501 -0.000001699 0.000003554 14 1 -0.000001708 0.000000061 0.000002189 15 1 0.000000060 0.000000269 -0.000001217 16 1 -0.000000187 -0.000000054 -0.000001444 17 16 -0.000090056 -0.000029039 -0.000119699 18 8 0.000244319 0.000146102 0.000074778 19 8 -0.000000027 -0.000040352 0.000005756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244319 RMS 0.000075059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173098 RMS 0.000039296 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07018 0.00238 0.01033 0.01083 0.01296 Eigenvalues --- 0.01691 0.01837 0.01934 0.01966 0.02081 Eigenvalues --- 0.02462 0.02919 0.04083 0.04412 0.04494 Eigenvalues --- 0.04763 0.06773 0.07763 0.07969 0.08534 Eigenvalues --- 0.08595 0.10169 0.10410 0.10675 0.10796 Eigenvalues --- 0.10900 0.13841 0.14757 0.14841 0.15820 Eigenvalues --- 0.17990 0.19931 0.25971 0.26279 0.26840 Eigenvalues --- 0.26883 0.27041 0.27722 0.27933 0.28037 Eigenvalues --- 0.28221 0.36790 0.37313 0.39119 0.45405 Eigenvalues --- 0.50322 0.56013 0.61032 0.72099 0.75663 Eigenvalues --- 0.77195 Eigenvectors required to have negative eigenvalues: R6 R18 D24 D20 D21 1 -0.76128 0.20876 -0.19889 0.19147 0.17219 D1 R2 D25 R1 D11 1 -0.16640 -0.15915 -0.15655 0.15043 0.14438 RFO step: Lambda0=9.066229309D-07 Lambda=-5.26045814D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00101529 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63193 -0.00017 0.00000 0.00022 0.00022 2.63216 R2 2.66480 0.00008 0.00000 -0.00027 -0.00027 2.66453 R3 2.04930 0.00000 0.00000 -0.00001 -0.00001 2.04929 R4 2.81131 -0.00004 0.00000 0.00002 0.00002 2.81133 R5 2.06305 -0.00001 0.00000 -0.00001 -0.00001 2.06304 R6 3.62604 0.00017 0.00000 -0.00180 -0.00180 3.62424 R7 2.62123 -0.00015 0.00000 0.00029 0.00029 2.62152 R8 2.79562 -0.00004 0.00000 0.00005 0.00005 2.79567 R9 2.06064 -0.00002 0.00000 -0.00001 -0.00001 2.06063 R10 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R11 2.80997 -0.00001 0.00000 0.00000 0.00000 2.80997 R12 2.53221 0.00001 0.00000 -0.00001 -0.00001 2.53220 R13 2.53486 0.00001 0.00000 -0.00002 -0.00002 2.53484 R14 2.04016 0.00000 0.00000 -0.00001 -0.00001 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04384 0.00000 0.00000 0.00002 0.00002 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78054 -0.00016 0.00000 0.00027 0.00027 2.78081 R19 2.69524 -0.00004 0.00000 0.00009 0.00009 2.69534 A1 2.05891 0.00000 0.00000 -0.00020 -0.00020 2.05872 A2 2.11123 -0.00001 0.00000 -0.00006 -0.00006 2.11117 A3 2.10158 0.00000 0.00000 0.00018 0.00018 2.10176 A4 2.08664 0.00002 0.00000 -0.00015 -0.00015 2.08649 A5 2.11136 -0.00002 0.00000 -0.00003 -0.00003 2.11133 A6 1.67338 0.00002 0.00000 0.00000 0.00000 1.67337 A7 2.04573 0.00000 0.00000 0.00006 0.00006 2.04579 A8 1.63211 -0.00005 0.00000 0.00023 0.00023 1.63233 A9 1.66828 0.00001 0.00000 0.00018 0.00018 1.66845 A10 2.08835 0.00002 0.00000 -0.00033 -0.00033 2.08802 A11 2.10218 0.00000 0.00000 -0.00006 -0.00006 2.10212 A12 2.02898 -0.00001 0.00000 0.00001 0.00001 2.02899 A13 2.08947 -0.00001 0.00000 -0.00018 -0.00018 2.08929 A14 2.08342 0.00000 0.00000 0.00014 0.00014 2.08356 A15 2.10316 0.00001 0.00000 -0.00002 -0.00002 2.10313 A16 2.01019 -0.00001 0.00000 -0.00014 -0.00014 2.01006 A17 2.10669 0.00000 0.00000 0.00006 0.00006 2.10675 A18 2.16623 0.00001 0.00000 0.00008 0.00008 2.16631 A19 2.01166 -0.00001 0.00000 -0.00022 -0.00022 2.01144 A20 2.11873 0.00001 0.00000 0.00013 0.00013 2.11886 A21 2.15269 0.00001 0.00000 0.00008 0.00008 2.15277 A22 2.15882 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15195 0.00000 0.00000 -0.00001 -0.00001 2.15194 A24 1.97238 0.00000 0.00000 0.00001 0.00001 1.97238 A25 2.15404 0.00000 0.00000 -0.00003 -0.00003 2.15401 A26 2.15559 0.00000 0.00000 0.00002 0.00002 2.15561 A27 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A28 2.28128 0.00001 0.00000 -0.00018 -0.00018 2.28110 A29 2.09556 0.00006 0.00000 0.00027 0.00027 2.09583 D1 -0.53056 0.00001 0.00000 -0.00121 -0.00121 -0.53177 D2 2.91738 -0.00001 0.00000 -0.00077 -0.00077 2.91661 D3 1.16977 -0.00003 0.00000 -0.00097 -0.00097 1.16880 D4 2.77247 0.00002 0.00000 -0.00066 -0.00066 2.77182 D5 -0.06276 0.00000 0.00000 -0.00022 -0.00022 -0.06298 D6 -1.81037 -0.00001 0.00000 -0.00042 -0.00042 -1.81079 D7 0.02214 0.00000 0.00000 0.00015 0.00015 0.02229 D8 -2.99205 0.00002 0.00000 0.00072 0.00072 -2.99132 D9 3.00322 -0.00002 0.00000 -0.00042 -0.00042 3.00279 D10 -0.01097 0.00000 0.00000 0.00015 0.00015 -0.01082 D11 0.51146 0.00000 0.00000 0.00053 0.00053 0.51199 D12 -2.61782 -0.00001 0.00000 0.00037 0.00037 -2.61744 D13 -2.92516 0.00002 0.00000 0.00010 0.00010 -2.92506 D14 0.22875 0.00001 0.00000 -0.00006 -0.00006 0.22869 D15 -1.21268 0.00000 0.00000 0.00043 0.00043 -1.21225 D16 1.94123 -0.00001 0.00000 0.00027 0.00027 1.94149 D17 -1.11923 -0.00004 0.00000 -0.00114 -0.00114 -1.12037 D18 0.97878 -0.00002 0.00000 -0.00126 -0.00126 0.97752 D19 3.03471 -0.00002 0.00000 -0.00114 -0.00114 3.03356 D20 0.48998 -0.00001 0.00000 0.00154 0.00154 0.49152 D21 -2.78048 -0.00003 0.00000 0.00097 0.00097 -2.77951 D22 -3.04131 0.00003 0.00000 0.00043 0.00043 -3.04088 D23 -0.02859 0.00001 0.00000 -0.00014 -0.00014 -0.02872 D24 -0.47401 0.00001 0.00000 -0.00212 -0.00212 -0.47613 D25 2.65202 0.00001 0.00000 -0.00221 -0.00221 2.64981 D26 3.04142 -0.00002 0.00000 -0.00105 -0.00105 3.04037 D27 -0.11574 -0.00003 0.00000 -0.00114 -0.00114 -0.11688 D28 -0.01413 -0.00001 0.00000 0.00107 0.00107 -0.01306 D29 -3.13982 0.00000 0.00000 0.00116 0.00116 -3.13866 D30 3.11467 0.00000 0.00000 0.00124 0.00124 3.11591 D31 -0.01102 0.00000 0.00000 0.00133 0.00133 -0.00969 D32 3.12204 0.00000 0.00000 0.00014 0.00014 3.12217 D33 -0.02167 0.00000 0.00000 0.00015 0.00015 -0.02153 D34 -0.00609 0.00000 0.00000 -0.00004 -0.00004 -0.00613 D35 3.13338 0.00000 0.00000 -0.00003 -0.00003 3.13336 D36 -3.13221 0.00000 0.00000 0.00009 0.00009 -3.13211 D37 0.01973 0.00000 0.00000 0.00008 0.00008 0.01981 D38 -0.00746 0.00000 0.00000 -0.00001 -0.00001 -0.00747 D39 -3.13871 0.00000 0.00000 -0.00002 -0.00002 -3.13873 D40 -1.84611 -0.00001 0.00000 0.00098 0.00098 -1.84513 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.003480 0.001800 NO RMS Displacement 0.001015 0.001200 YES Predicted change in Energy= 1.902943D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463552 -2.047079 0.562535 2 6 0 -0.938692 -1.361817 -0.553155 3 6 0 0.255462 0.080164 1.462061 4 6 0 0.158797 -1.298458 1.582521 5 6 0 -1.413863 0.040201 -0.405565 6 6 0 -0.759115 0.818963 0.678832 7 1 0 0.815338 0.660971 2.195726 8 1 0 -1.236415 -1.897395 -1.456682 9 6 0 -1.064053 2.095152 0.957499 10 6 0 -2.375610 0.524304 -1.203213 11 1 0 0.663451 -1.819614 2.396612 12 1 0 -0.433035 -3.130943 0.580329 13 1 0 -1.803317 2.666172 0.416237 14 1 0 -2.765813 1.529834 -1.123061 15 1 0 -0.586175 2.660873 1.743673 16 1 0 -2.839675 -0.048389 -1.993410 17 16 0 1.628593 0.074467 -0.415346 18 8 0 0.784845 -0.833888 -1.208071 19 8 0 1.936852 1.454929 -0.598811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392877 0.000000 3 C 2.418944 2.750711 0.000000 4 C 1.410008 2.402001 1.387246 0.000000 5 C 2.489387 1.487691 2.505249 2.866663 0.000000 6 C 2.883588 2.511143 1.479405 2.478444 1.486971 7 H 3.411218 3.837270 1.090441 2.155557 3.481581 8 H 2.167247 1.091716 3.828250 3.397366 2.211473 9 C 4.204126 3.774708 2.460870 3.660956 2.490609 10 C 3.658667 2.458609 3.771404 4.184016 1.339983 11 H 2.164651 3.387856 2.156153 1.090423 3.953017 12 H 1.084439 2.161083 3.400395 2.170865 3.462681 13 H 4.902153 4.232256 3.466952 4.574757 2.778985 14 H 4.575581 3.467680 4.232317 4.885975 2.135784 15 H 4.855402 4.645613 2.729051 4.032028 3.488870 16 H 4.021639 2.722713 4.640763 4.831231 2.135893 17 S 3.135965 2.944972 2.325979 2.834906 3.042665 18 O 2.483017 1.917865 2.871471 2.897442 2.498473 19 O 4.401673 4.025531 2.994035 3.937110 3.642265 6 7 8 9 10 6 C 0.000000 7 H 2.191992 0.000000 8 H 3.488100 4.908667 0.000000 9 C 1.341380 2.668743 4.668877 0.000000 10 C 2.498395 4.664077 2.688241 2.975974 0.000000 11 H 3.454931 2.493337 4.296907 4.514500 5.261994 12 H 3.964566 4.306571 2.513258 5.277547 4.507266 13 H 2.138106 3.747635 4.965415 1.079602 2.745494 14 H 2.789085 4.959225 3.767793 2.746689 1.081561 15 H 2.134579 2.483586 5.607396 1.080036 4.056001 16 H 3.495985 5.604567 2.505463 4.056534 1.080623 17 S 2.729955 2.796974 3.630550 3.635687 4.105695 18 O 2.945528 3.717710 2.297465 4.085021 3.439940 19 O 3.050421 3.114097 4.695066 3.440555 4.452943 11 12 13 14 15 11 H 0.000000 12 H 2.494143 0.000000 13 H 5.488999 5.959122 0.000000 14 H 5.946995 5.483268 2.141752 0.000000 15 H 4.697090 5.909479 1.800986 3.774683 0.000000 16 H 5.889094 4.681686 3.774822 1.803816 5.136551 17 S 3.525074 3.939077 4.380237 4.682922 4.031880 18 O 3.739002 3.155640 4.646222 4.266331 4.775547 19 O 4.617006 5.294993 4.060333 4.732389 3.647904 16 17 18 19 16 H 0.000000 17 S 4.740338 0.000000 18 O 3.790899 1.471541 0.000000 19 O 5.198085 1.426310 2.633819 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 0.395083 2.055689 0.577354 2 6 0 0.904388 1.391361 -0.535922 3 6 0 -0.270348 -0.097296 1.456641 4 6 0 -0.216860 1.282912 1.585552 5 6 0 1.419843 0.003492 -0.389806 6 6 0 0.775637 -0.800752 0.682235 7 1 0 -0.821401 -0.698841 2.180206 8 1 0 1.196881 1.940755 -1.432837 9 6 0 1.115537 -2.068721 0.957957 10 6 0 2.405509 -0.446899 -1.177948 11 1 0 -0.746998 1.784023 2.396024 12 1 0 0.331623 3.138023 0.600471 13 1 0 1.878312 -2.614139 0.422949 14 1 0 2.824893 -1.440647 -1.098235 15 1 0 0.645338 -2.653011 1.735128 16 1 0 2.861742 0.143967 -1.959276 17 16 0 -1.619839 -0.122403 -0.437671 18 8 0 -0.794234 0.815424 -1.215031 19 8 0 -1.883978 -1.510474 -0.632228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955175 1.1016758 0.9364426 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5560553785 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\lem215\DA2 EXO\exo_ts_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000090 0.000210 -0.000133 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540380516E-02 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0003 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 -0.000003665 0.000003322 -0.000001728 2 6 0.000004206 -0.000001879 0.000000098 3 6 0.000009002 0.000009083 -0.000001438 4 6 -0.000001402 -0.000008705 -0.000000102 5 6 -0.000000933 -0.000003797 0.000001285 6 6 -0.000005501 0.000005927 0.000000518 7 1 -0.000002366 0.000000902 0.000005177 8 1 0.000001445 0.000001368 0.000000294 9 6 -0.000001841 -0.000001927 0.000000445 10 6 0.000000157 0.000000066 0.000000766 11 1 -0.000001098 0.000000379 0.000000672 12 1 -0.000001296 0.000000173 0.000000128 13 1 0.000000187 -0.000000058 -0.000000142 14 1 0.000000130 0.000000058 0.000000101 15 1 -0.000000085 -0.000000034 0.000000064 16 1 -0.000000007 -0.000000077 -0.000000079 17 16 0.000005305 -0.000009540 -0.000010077 18 8 0.000000663 0.000002733 0.000002178 19 8 -0.000002900 0.000002005 0.000001841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010077 RMS 0.000003435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015398 RMS 0.000003868 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06971 0.00208 0.01036 0.01082 0.01277 Eigenvalues --- 0.01679 0.01833 0.01931 0.01963 0.02081 Eigenvalues --- 0.02464 0.02927 0.04124 0.04398 0.04495 Eigenvalues --- 0.04738 0.06811 0.07762 0.07975 0.08534 Eigenvalues --- 0.08595 0.10169 0.10410 0.10675 0.10797 Eigenvalues --- 0.10900 0.13850 0.14756 0.14841 0.15844 Eigenvalues --- 0.18004 0.19979 0.25971 0.26275 0.26840 Eigenvalues --- 0.26882 0.27039 0.27732 0.27933 0.28037 Eigenvalues --- 0.28216 0.36788 0.37313 0.39119 0.45405 Eigenvalues --- 0.50323 0.56007 0.61032 0.72187 0.75664 Eigenvalues --- 0.77202 Eigenvectors required to have negative eigenvalues: R6 R18 D24 D20 D1 1 -0.76612 0.20583 -0.19438 0.18820 -0.16899 D21 R2 D25 R1 D11 1 0.16891 -0.15764 -0.15355 0.14908 0.14822 RFO step: Lambda0=1.935741151D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016108 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63216 0.00000 0.00000 -0.00001 -0.00001 2.63214 R2 2.66453 0.00000 0.00000 0.00001 0.00001 2.66454 R3 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62424 0.00000 0.00000 0.00002 0.00002 3.62426 R7 2.62152 0.00001 0.00000 0.00001 0.00001 2.62152 R8 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R9 2.06063 0.00000 0.00000 0.00000 0.00000 2.06064 R10 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R11 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R12 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R13 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78081 -0.00001 0.00000 -0.00002 -0.00002 2.78079 R19 2.69534 0.00000 0.00000 0.00001 0.00001 2.69534 A1 2.05872 0.00000 0.00000 0.00001 0.00001 2.05872 A2 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A3 2.10176 0.00000 0.00000 0.00000 0.00000 2.10175 A4 2.08649 -0.00001 0.00000 -0.00001 -0.00001 2.08647 A5 2.11133 0.00000 0.00000 0.00002 0.00002 2.11135 A6 1.67337 0.00000 0.00000 0.00002 0.00002 1.67339 A7 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A8 1.63233 0.00001 0.00000 0.00002 0.00002 1.63235 A9 1.66845 -0.00001 0.00000 -0.00006 -0.00006 1.66840 A10 2.08802 -0.00001 0.00000 -0.00004 -0.00004 2.08797 A11 2.10212 0.00000 0.00000 0.00000 0.00000 2.10213 A12 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A13 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A14 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A15 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A16 2.01006 0.00001 0.00000 0.00002 0.00002 2.01008 A17 2.10675 0.00000 0.00000 0.00000 0.00000 2.10674 A18 2.16631 0.00000 0.00000 -0.00001 -0.00001 2.16630 A19 2.01144 0.00000 0.00000 0.00000 0.00000 2.01144 A20 2.11886 0.00000 0.00000 0.00000 0.00000 2.11886 A21 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A26 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28110 0.00000 0.00000 -0.00003 -0.00003 2.28108 A29 2.09583 0.00002 0.00000 0.00000 0.00000 2.09583 D1 -0.53177 0.00000 0.00000 -0.00003 -0.00003 -0.53181 D2 2.91661 0.00000 0.00000 -0.00005 -0.00005 2.91657 D3 1.16880 0.00001 0.00000 0.00000 0.00000 1.16880 D4 2.77182 0.00000 0.00000 -0.00004 -0.00004 2.77178 D5 -0.06298 0.00000 0.00000 -0.00005 -0.00005 -0.06303 D6 -1.81079 0.00001 0.00000 0.00000 0.00000 -1.81079 D7 0.02229 0.00000 0.00000 0.00006 0.00006 0.02235 D8 -2.99132 0.00000 0.00000 0.00003 0.00003 -2.99129 D9 3.00279 0.00000 0.00000 0.00006 0.00006 3.00286 D10 -0.01082 0.00000 0.00000 0.00003 0.00003 -0.01079 D11 0.51199 0.00000 0.00000 -0.00009 -0.00009 0.51190 D12 -2.61744 0.00000 0.00000 -0.00009 -0.00009 -2.61754 D13 -2.92506 0.00000 0.00000 -0.00008 -0.00008 -2.92514 D14 0.22869 0.00000 0.00000 -0.00008 -0.00008 0.22861 D15 -1.21225 -0.00001 0.00000 -0.00013 -0.00013 -1.21239 D16 1.94149 -0.00001 0.00000 -0.00013 -0.00013 1.94136 D17 -1.12037 0.00001 0.00000 -0.00001 -0.00001 -1.12039 D18 0.97752 0.00000 0.00000 -0.00002 -0.00002 0.97749 D19 3.03356 0.00000 0.00000 -0.00002 -0.00002 3.03354 D20 0.49152 0.00000 0.00000 0.00003 0.00003 0.49155 D21 -2.77951 0.00000 0.00000 0.00007 0.00007 -2.77945 D22 -3.04088 0.00000 0.00000 -0.00008 -0.00008 -3.04096 D23 -0.02872 0.00000 0.00000 -0.00005 -0.00005 -0.02877 D24 -0.47613 0.00000 0.00000 -0.00016 -0.00016 -0.47629 D25 2.64981 0.00000 0.00000 -0.00023 -0.00023 2.64958 D26 3.04037 0.00000 0.00000 -0.00005 -0.00005 3.04032 D27 -0.11688 0.00000 0.00000 -0.00012 -0.00012 -0.11700 D28 -0.01306 0.00000 0.00000 0.00018 0.00018 -0.01288 D29 -3.13866 0.00000 0.00000 0.00026 0.00026 -3.13840 D30 3.11591 0.00000 0.00000 0.00018 0.00018 3.11609 D31 -0.00969 0.00000 0.00000 0.00025 0.00025 -0.00944 D32 3.12217 0.00000 0.00000 0.00001 0.00001 3.12218 D33 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02152 D34 -0.00613 0.00000 0.00000 0.00001 0.00001 -0.00612 D35 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D36 -3.13211 0.00000 0.00000 0.00004 0.00004 -3.13207 D37 0.01981 0.00000 0.00000 0.00005 0.00005 0.01986 D38 -0.00747 0.00000 0.00000 -0.00004 -0.00004 -0.00750 D39 -3.13873 0.00000 0.00000 -0.00003 -0.00003 -3.13876 D40 -1.84513 0.00001 0.00000 0.00029 0.00029 -1.84485 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000454 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-3.655089D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,4) 1.41 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,18) 1.9179 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3872 -DE/DX = 0.0 ! ! R8 R(3,6) 1.4794 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0904 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0904 -DE/DX = 0.0 ! ! R11 R(5,6) 1.487 -DE/DX = 0.0 ! ! R12 R(5,10) 1.34 -DE/DX = 0.0 ! ! R13 R(6,9) 1.3414 -DE/DX = 0.0 ! ! R14 R(9,13) 1.0796 -DE/DX = 0.0 ! ! R15 R(9,15) 1.08 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0816 -DE/DX = 0.0 ! ! R17 R(10,16) 1.0806 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.9558 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.9612 -DE/DX = 0.0 ! ! A3 A(4,1,12) 120.4218 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.5468 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.9703 -DE/DX = 0.0 ! ! A6 A(1,2,18) 95.8771 -DE/DX = 0.0 ! ! A7 A(5,2,8) 117.2152 -DE/DX = 0.0 ! ! A8 A(5,2,18) 93.5258 -DE/DX = 0.0 ! ! A9 A(8,2,18) 95.5954 -DE/DX = 0.0 ! ! A10 A(4,3,6) 119.6347 -DE/DX = 0.0 ! ! A11 A(4,3,7) 120.4428 -DE/DX = 0.0 ! ! A12 A(6,3,7) 116.2525 -DE/DX = 0.0 ! ! A13 A(1,4,3) 119.7076 -DE/DX = 0.0 ! ! A14 A(1,4,11) 119.3793 -DE/DX = 0.0 ! ! A15 A(3,4,11) 120.5006 -DE/DX = 0.0 ! ! A16 A(2,5,6) 115.1679 -DE/DX = 0.0 ! ! A17 A(2,5,10) 120.7078 -DE/DX = 0.0 ! ! A18 A(6,5,10) 124.1204 -DE/DX = 0.0 ! ! A19 A(3,6,5) 115.247 -DE/DX = 0.0 ! ! A20 A(3,6,9) 121.4019 -DE/DX = 0.0 ! ! A21 A(5,6,9) 123.3446 -DE/DX = 0.0 ! ! A22 A(6,9,13) 123.6917 -DE/DX = 0.0 ! ! A23 A(6,9,15) 123.2969 -DE/DX = 0.0 ! ! A24 A(13,9,15) 113.0091 -DE/DX = 0.0 ! ! A25 A(5,10,14) 123.4155 -DE/DX = 0.0 ! ! A26 A(5,10,16) 123.5074 -DE/DX = 0.0 ! ! A27 A(14,10,16) 113.077 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6976 -DE/DX = 0.0 ! ! A29 A(2,18,17) 120.0821 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -30.4684 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 167.1096 -DE/DX = 0.0 ! ! D3 D(4,1,2,18) 66.9674 -DE/DX = 0.0 ! ! D4 D(12,1,2,5) 158.8135 -DE/DX = 0.0 ! ! D5 D(12,1,2,8) -3.6085 -DE/DX = 0.0 ! ! D6 D(12,1,2,18) -103.7508 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 1.2771 -DE/DX = 0.0 ! ! D8 D(2,1,4,11) -171.3903 -DE/DX = 0.0 ! ! D9 D(12,1,4,3) 172.0474 -DE/DX = 0.0 ! ! D10 D(12,1,4,11) -0.6199 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 29.3351 -DE/DX = 0.0 ! ! D12 D(1,2,5,10) -149.9684 -DE/DX = 0.0 ! ! D13 D(8,2,5,6) -167.5938 -DE/DX = 0.0 ! ! D14 D(8,2,5,10) 13.1027 -DE/DX = 0.0 ! ! D15 D(18,2,5,6) -69.4571 -DE/DX = 0.0 ! ! D16 D(18,2,5,10) 111.2394 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) -64.1927 -DE/DX = 0.0 ! ! D18 D(5,2,18,17) 56.0075 -DE/DX = 0.0 ! ! D19 D(8,2,18,17) 173.8104 -DE/DX = 0.0 ! ! D20 D(6,3,4,1) 28.1619 -DE/DX = 0.0 ! ! D21 D(6,3,4,11) -159.2543 -DE/DX = 0.0 ! ! D22 D(7,3,4,1) -174.2296 -DE/DX = 0.0 ! ! D23 D(7,3,4,11) -1.6458 -DE/DX = 0.0 ! ! D24 D(4,3,6,5) -27.2803 -DE/DX = 0.0 ! ! D25 D(4,3,6,9) 151.8229 -DE/DX = 0.0 ! ! D26 D(7,3,6,5) 174.2004 -DE/DX = 0.0 ! ! D27 D(7,3,6,9) -6.6965 -DE/DX = 0.0 ! ! D28 D(2,5,6,3) -0.7484 -DE/DX = 0.0 ! ! D29 D(2,5,6,9) -179.832 -DE/DX = 0.0 ! ! D30 D(10,5,6,3) 178.5283 -DE/DX = 0.0 ! ! D31 D(10,5,6,9) -0.5553 -DE/DX = 0.0 ! ! D32 D(2,5,10,14) 178.8874 -DE/DX = 0.0 ! ! D33 D(2,5,10,16) -1.2333 -DE/DX = 0.0 ! ! D34 D(6,5,10,14) -0.3511 -DE/DX = 0.0 ! ! D35 D(6,5,10,16) 179.5281 -DE/DX = 0.0 ! ! D36 D(3,6,9,13) -179.4569 -DE/DX = 0.0 ! ! D37 D(3,6,9,15) 1.1351 -DE/DX = 0.0 ! ! D38 D(5,6,9,13) -0.428 -DE/DX = 0.0 ! ! D39 D(5,6,9,15) -179.836 -DE/DX = 0.0 ! ! D40 D(19,17,18,2) -105.7184 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463552 -2.047079 0.562535 2 6 0 -0.938692 -1.361817 -0.553155 3 6 0 0.255462 0.080164 1.462061 4 6 0 0.158797 -1.298458 1.582521 5 6 0 -1.413863 0.040201 -0.405565 6 6 0 -0.759115 0.818963 0.678832 7 1 0 0.815338 0.660971 2.195726 8 1 0 -1.236415 -1.897395 -1.456682 9 6 0 -1.064053 2.095152 0.957499 10 6 0 -2.375610 0.524304 -1.203213 11 1 0 0.663451 -1.819614 2.396612 12 1 0 -0.433035 -3.130943 0.580329 13 1 0 -1.803317 2.666172 0.416237 14 1 0 -2.765813 1.529834 -1.123061 15 1 0 -0.586175 2.660873 1.743673 16 1 0 -2.839675 -0.048389 -1.993410 17 16 0 1.628593 0.074467 -0.415346 18 8 0 0.784845 -0.833888 -1.208071 19 8 0 1.936852 1.454929 -0.598811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392877 0.000000 3 C 2.418944 2.750711 0.000000 4 C 1.410008 2.402001 1.387246 0.000000 5 C 2.489387 1.487691 2.505249 2.866663 0.000000 6 C 2.883588 2.511143 1.479405 2.478444 1.486971 7 H 3.411218 3.837270 1.090441 2.155557 3.481581 8 H 2.167247 1.091716 3.828250 3.397366 2.211473 9 C 4.204126 3.774708 2.460870 3.660956 2.490609 10 C 3.658667 2.458609 3.771404 4.184016 1.339983 11 H 2.164651 3.387856 2.156153 1.090423 3.953017 12 H 1.084439 2.161083 3.400395 2.170865 3.462681 13 H 4.902153 4.232256 3.466952 4.574757 2.778985 14 H 4.575581 3.467680 4.232317 4.885975 2.135784 15 H 4.855402 4.645613 2.729051 4.032028 3.488870 16 H 4.021639 2.722713 4.640763 4.831231 2.135893 17 S 3.135965 2.944972 2.325979 2.834906 3.042665 18 O 2.483017 1.917865 2.871471 2.897442 2.498473 19 O 4.401673 4.025531 2.994035 3.937110 3.642265 6 7 8 9 10 6 C 0.000000 7 H 2.191992 0.000000 8 H 3.488100 4.908667 0.000000 9 C 1.341380 2.668743 4.668877 0.000000 10 C 2.498395 4.664077 2.688241 2.975974 0.000000 11 H 3.454931 2.493337 4.296907 4.514500 5.261994 12 H 3.964566 4.306571 2.513258 5.277547 4.507266 13 H 2.138106 3.747635 4.965415 1.079602 2.745494 14 H 2.789085 4.959225 3.767793 2.746689 1.081561 15 H 2.134579 2.483586 5.607396 1.080036 4.056001 16 H 3.495985 5.604567 2.505463 4.056534 1.080623 17 S 2.729955 2.796974 3.630550 3.635687 4.105695 18 O 2.945528 3.717710 2.297465 4.085021 3.439940 19 O 3.050421 3.114097 4.695066 3.440555 4.452943 11 12 13 14 15 11 H 0.000000 12 H 2.494143 0.000000 13 H 5.488999 5.959122 0.000000 14 H 5.946995 5.483268 2.141752 0.000000 15 H 4.697090 5.909479 1.800986 3.774683 0.000000 16 H 5.889094 4.681686 3.774822 1.803816 5.136551 17 S 3.525074 3.939077 4.380237 4.682922 4.031880 18 O 3.739002 3.155640 4.646222 4.266331 4.775547 19 O 4.617006 5.294993 4.060333 4.732389 3.647904 16 17 18 19 16 H 0.000000 17 S 4.740338 0.000000 18 O 3.790899 1.471541 0.000000 19 O 5.198085 1.426310 2.633819 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 0.395083 2.055689 0.577354 2 6 0 0.904388 1.391361 -0.535922 3 6 0 -0.270348 -0.097296 1.456641 4 6 0 -0.216860 1.282912 1.585552 5 6 0 1.419843 0.003492 -0.389806 6 6 0 0.775637 -0.800752 0.682235 7 1 0 -0.821401 -0.698841 2.180206 8 1 0 1.196881 1.940755 -1.432837 9 6 0 1.115537 -2.068721 0.957957 10 6 0 2.405509 -0.446899 -1.177948 11 1 0 -0.746998 1.784023 2.396024 12 1 0 0.331623 3.138023 0.600471 13 1 0 1.878312 -2.614139 0.422949 14 1 0 2.824893 -1.440647 -1.098235 15 1 0 0.645338 -2.653011 1.735128 16 1 0 2.861742 0.143967 -1.959276 17 16 0 -1.619839 -0.122403 -0.437671 18 8 0 -0.794234 0.815424 -1.215031 19 8 0 -1.883978 -1.510474 -0.632228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955175 1.1016758 0.9364426 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07130 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.339776 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877252 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.345789 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.005675 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.021830 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.930456 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.832235 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856826 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.357996 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319885 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863391 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833275 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841048 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838873 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838983 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843402 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830050 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.610836 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612420 Mulliken charges: 1 1 C -0.339776 2 C 0.122748 3 C -0.345789 4 C -0.005675 5 C -0.021830 6 C 0.069544 7 H 0.167765 8 H 0.143174 9 C -0.357996 10 C -0.319885 11 H 0.136609 12 H 0.166725 13 H 0.158952 14 H 0.161127 15 H 0.161017 16 H 0.156598 17 S 1.169950 18 O -0.610836 19 O -0.612420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173051 2 C 0.265922 3 C -0.178025 4 C 0.130934 5 C -0.021830 6 C 0.069544 9 C -0.038027 10 C -0.002160 17 S 1.169950 18 O -0.610836 19 O -0.612420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6165 Y= 1.0775 Z= 1.4844 Tot= 1.9351 N-N= 3.495560553785D+02 E-N=-6.274458910945D+02 KE=-3.453929851972D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RPM6|ZDO|C8H8O2S1|LEM215|30-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-0.4635518676,-2.0470787838,0. 562535037|C,-0.9386924655,-1.3618168581,-0.5531548434|C,0.2554622287,0 .080164127,1.4620611694|C,0.1587967569,-1.2984575915,1.5825212996|C,-1 .4138631431,0.0402009414,-0.4055653589|C,-0.759115132,0.8189629251,0.6 788324635|H,0.8153381706,0.6609712713,2.1957257184|H,-1.2364146954,-1. 8973954665,-1.4566816308|C,-1.0640532483,2.0951518538,0.9574990941|C,- 2.3756099146,0.524303721,-1.203213297|H,0.6634510474,-1.8196139544,2.3 966118429|H,-0.4330350455,-3.1309425152,0.5803285448|H,-1.8033173531,2 .6661719446,0.4162367908|H,-2.7658128172,1.5298340249,-1.123061338|H,- 0.5861753838,2.6608728596,1.74367307|H,-2.8396752362,-0.0483891057,-1. 9934104295|S,1.6285933806,0.0744665028,-0.4153455954|O,0.7848452269,-0 .8338879806,-1.2080714376|O,1.9368524913,1.4549290842,-0.5988110998||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=7.297e-009|RMSF=3. 435e-006|Dipole=-0.2624665,-0.4194861,0.5785796|PG=C01 [X(C8H8O2S1)]|| @ HERE WE GO...... SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 30 11:14:24 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\DA2 EXO\exo_ts_opt_lem215.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4635518676,-2.0470787838,0.562535037 C,0,-0.9386924655,-1.3618168581,-0.5531548434 C,0,0.2554622287,0.080164127,1.4620611694 C,0,0.1587967569,-1.2984575915,1.5825212996 C,0,-1.4138631431,0.0402009414,-0.4055653589 C,0,-0.759115132,0.8189629251,0.6788324635 H,0,0.8153381706,0.6609712713,2.1957257184 H,0,-1.2364146954,-1.8973954665,-1.4566816308 C,0,-1.0640532483,2.0951518538,0.9574990941 C,0,-2.3756099146,0.524303721,-1.203213297 H,0,0.6634510474,-1.8196139544,2.3966118429 H,0,-0.4330350455,-3.1309425152,0.5803285448 H,0,-1.8033173531,2.6661719446,0.4162367908 H,0,-2.7658128172,1.5298340249,-1.123061338 H,0,-0.5861753838,2.6608728596,1.74367307 H,0,-2.8396752362,-0.0483891057,-1.9934104295 S,0,1.6285933806,0.0744665028,-0.4153455954 O,0,0.7848452269,-0.8338879806,-1.2080714376 O,0,1.9368524913,1.4549290842,-0.5988110998 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0844 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4877 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.9179 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3872 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.4794 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0904 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.487 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.34 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.3414 calculate D2E/DX2 analytically ! ! R14 R(9,13) 1.0796 calculate D2E/DX2 analytically ! ! R15 R(9,15) 1.08 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(10,16) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9558 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.9612 calculate D2E/DX2 analytically ! ! A3 A(4,1,12) 120.4218 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 119.5468 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.9703 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 95.8771 calculate D2E/DX2 analytically ! ! A7 A(5,2,8) 117.2152 calculate D2E/DX2 analytically ! ! A8 A(5,2,18) 93.5258 calculate D2E/DX2 analytically ! ! A9 A(8,2,18) 95.5954 calculate D2E/DX2 analytically ! ! A10 A(4,3,6) 119.6347 calculate D2E/DX2 analytically ! ! A11 A(4,3,7) 120.4428 calculate D2E/DX2 analytically ! ! A12 A(6,3,7) 116.2525 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 119.7076 calculate D2E/DX2 analytically ! ! A14 A(1,4,11) 119.3793 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 120.5006 calculate D2E/DX2 analytically ! ! A16 A(2,5,6) 115.1679 calculate D2E/DX2 analytically ! ! A17 A(2,5,10) 120.7078 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 124.1204 calculate D2E/DX2 analytically ! ! A19 A(3,6,5) 115.247 calculate D2E/DX2 analytically ! ! A20 A(3,6,9) 121.4019 calculate D2E/DX2 analytically ! ! A21 A(5,6,9) 123.3446 calculate D2E/DX2 analytically ! ! A22 A(6,9,13) 123.6917 calculate D2E/DX2 analytically ! ! A23 A(6,9,15) 123.2969 calculate D2E/DX2 analytically ! ! A24 A(13,9,15) 113.0091 calculate D2E/DX2 analytically ! ! A25 A(5,10,14) 123.4155 calculate D2E/DX2 analytically ! ! A26 A(5,10,16) 123.5074 calculate D2E/DX2 analytically ! ! A27 A(14,10,16) 113.077 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.6976 calculate D2E/DX2 analytically ! ! A29 A(2,18,17) 120.0821 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -30.4684 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) 167.1096 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,18) 66.9674 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,5) 158.8135 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,8) -3.6085 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,18) -103.7508 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 1.2771 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,11) -171.3903 calculate D2E/DX2 analytically ! ! D9 D(12,1,4,3) 172.0474 calculate D2E/DX2 analytically ! ! D10 D(12,1,4,11) -0.6199 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) 29.3351 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,10) -149.9684 calculate D2E/DX2 analytically ! ! D13 D(8,2,5,6) -167.5938 calculate D2E/DX2 analytically ! ! D14 D(8,2,5,10) 13.1027 calculate D2E/DX2 analytically ! ! D15 D(18,2,5,6) -69.4571 calculate D2E/DX2 analytically ! ! D16 D(18,2,5,10) 111.2394 calculate D2E/DX2 analytically ! ! D17 D(1,2,18,17) -64.1927 calculate D2E/DX2 analytically ! ! D18 D(5,2,18,17) 56.0075 calculate D2E/DX2 analytically ! ! D19 D(8,2,18,17) 173.8104 calculate D2E/DX2 analytically ! ! D20 D(6,3,4,1) 28.1619 calculate D2E/DX2 analytically ! ! D21 D(6,3,4,11) -159.2543 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,1) -174.2296 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,11) -1.6458 calculate D2E/DX2 analytically ! ! D24 D(4,3,6,5) -27.2803 calculate D2E/DX2 analytically ! ! D25 D(4,3,6,9) 151.8229 calculate D2E/DX2 analytically ! ! D26 D(7,3,6,5) 174.2004 calculate D2E/DX2 analytically ! ! D27 D(7,3,6,9) -6.6965 calculate D2E/DX2 analytically ! ! D28 D(2,5,6,3) -0.7484 calculate D2E/DX2 analytically ! ! D29 D(2,5,6,9) -179.832 calculate D2E/DX2 analytically ! ! D30 D(10,5,6,3) 178.5283 calculate D2E/DX2 analytically ! ! D31 D(10,5,6,9) -0.5553 calculate D2E/DX2 analytically ! ! D32 D(2,5,10,14) 178.8874 calculate D2E/DX2 analytically ! ! D33 D(2,5,10,16) -1.2333 calculate D2E/DX2 analytically ! ! D34 D(6,5,10,14) -0.3511 calculate D2E/DX2 analytically ! ! D35 D(6,5,10,16) 179.5281 calculate D2E/DX2 analytically ! ! D36 D(3,6,9,13) -179.4569 calculate D2E/DX2 analytically ! ! D37 D(3,6,9,15) 1.1351 calculate D2E/DX2 analytically ! ! D38 D(5,6,9,13) -0.428 calculate D2E/DX2 analytically ! ! D39 D(5,6,9,15) -179.836 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,2) -105.7184 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 -0.463552 -2.047079 0.562535 2 6 0 -0.938692 -1.361817 -0.553155 3 6 0 0.255462 0.080164 1.462061 4 6 0 0.158797 -1.298458 1.582521 5 6 0 -1.413863 0.040201 -0.405565 6 6 0 -0.759115 0.818963 0.678832 7 1 0 0.815338 0.660971 2.195726 8 1 0 -1.236415 -1.897395 -1.456682 9 6 0 -1.064053 2.095152 0.957499 10 6 0 -2.375610 0.524304 -1.203213 11 1 0 0.663451 -1.819614 2.396612 12 1 0 -0.433035 -3.130943 0.580329 13 1 0 -1.803317 2.666172 0.416237 14 1 0 -2.765813 1.529834 -1.123061 15 1 0 -0.586175 2.660873 1.743673 16 1 0 -2.839675 -0.048389 -1.993410 17 16 0 1.628593 0.074467 -0.415346 18 8 0 0.784845 -0.833888 -1.208071 19 8 0 1.936852 1.454929 -0.598811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392877 0.000000 3 C 2.418944 2.750711 0.000000 4 C 1.410008 2.402001 1.387246 0.000000 5 C 2.489387 1.487691 2.505249 2.866663 0.000000 6 C 2.883588 2.511143 1.479405 2.478444 1.486971 7 H 3.411218 3.837270 1.090441 2.155557 3.481581 8 H 2.167247 1.091716 3.828250 3.397366 2.211473 9 C 4.204126 3.774708 2.460870 3.660956 2.490609 10 C 3.658667 2.458609 3.771404 4.184016 1.339983 11 H 2.164651 3.387856 2.156153 1.090423 3.953017 12 H 1.084439 2.161083 3.400395 2.170865 3.462681 13 H 4.902153 4.232256 3.466952 4.574757 2.778985 14 H 4.575581 3.467680 4.232317 4.885975 2.135784 15 H 4.855402 4.645613 2.729051 4.032028 3.488870 16 H 4.021639 2.722713 4.640763 4.831231 2.135893 17 S 3.135965 2.944972 2.325979 2.834906 3.042665 18 O 2.483017 1.917865 2.871471 2.897442 2.498473 19 O 4.401673 4.025531 2.994035 3.937110 3.642265 6 7 8 9 10 6 C 0.000000 7 H 2.191992 0.000000 8 H 3.488100 4.908667 0.000000 9 C 1.341380 2.668743 4.668877 0.000000 10 C 2.498395 4.664077 2.688241 2.975974 0.000000 11 H 3.454931 2.493337 4.296907 4.514500 5.261994 12 H 3.964566 4.306571 2.513258 5.277547 4.507266 13 H 2.138106 3.747635 4.965415 1.079602 2.745494 14 H 2.789085 4.959225 3.767793 2.746689 1.081561 15 H 2.134579 2.483586 5.607396 1.080036 4.056001 16 H 3.495985 5.604567 2.505463 4.056534 1.080623 17 S 2.729955 2.796974 3.630550 3.635687 4.105695 18 O 2.945528 3.717710 2.297465 4.085021 3.439940 19 O 3.050421 3.114097 4.695066 3.440555 4.452943 11 12 13 14 15 11 H 0.000000 12 H 2.494143 0.000000 13 H 5.488999 5.959122 0.000000 14 H 5.946995 5.483268 2.141752 0.000000 15 H 4.697090 5.909479 1.800986 3.774683 0.000000 16 H 5.889094 4.681686 3.774822 1.803816 5.136551 17 S 3.525074 3.939077 4.380237 4.682922 4.031880 18 O 3.739002 3.155640 4.646222 4.266331 4.775547 19 O 4.617006 5.294993 4.060333 4.732389 3.647904 16 17 18 19 16 H 0.000000 17 S 4.740338 0.000000 18 O 3.790899 1.471541 0.000000 19 O 5.198085 1.426310 2.633819 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 0.395083 2.055689 0.577354 2 6 0 0.904388 1.391361 -0.535922 3 6 0 -0.270348 -0.097296 1.456641 4 6 0 -0.216860 1.282912 1.585552 5 6 0 1.419843 0.003492 -0.389806 6 6 0 0.775637 -0.800752 0.682235 7 1 0 -0.821401 -0.698841 2.180206 8 1 0 1.196881 1.940755 -1.432837 9 6 0 1.115537 -2.068721 0.957957 10 6 0 2.405509 -0.446899 -1.177948 11 1 0 -0.746998 1.784023 2.396024 12 1 0 0.331623 3.138023 0.600471 13 1 0 1.878312 -2.614139 0.422949 14 1 0 2.824893 -1.440647 -1.098235 15 1 0 0.645338 -2.653011 1.735128 16 1 0 2.861742 0.143967 -1.959276 17 16 0 -1.619839 -0.122403 -0.437671 18 8 0 -0.794234 0.815424 -1.215031 19 8 0 -1.883978 -1.510474 -0.632228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955175 1.1016758 0.9364426 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5560553785 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\lem215\DA2 EXO\exo_ts_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540381181E-02 A.U. after 2 cycles NFock= 1 Conv=0.89D-09 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.27D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07130 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.339776 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877252 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.345789 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.005675 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.021830 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.930456 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.832235 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856826 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.357995 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319885 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863391 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833275 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841048 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838873 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838983 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843402 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830050 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.610836 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612420 Mulliken charges: 1 1 C -0.339776 2 C 0.122748 3 C -0.345789 4 C -0.005675 5 C -0.021830 6 C 0.069544 7 H 0.167765 8 H 0.143174 9 C -0.357995 10 C -0.319885 11 H 0.136609 12 H 0.166725 13 H 0.158952 14 H 0.161127 15 H 0.161017 16 H 0.156598 17 S 1.169950 18 O -0.610836 19 O -0.612420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173051 2 C 0.265922 3 C -0.178025 4 C 0.130934 5 C -0.021830 6 C 0.069544 9 C -0.038027 10 C -0.002160 17 S 1.169950 18 O -0.610836 19 O -0.612420 APT charges: 1 1 C -0.749224 2 C 0.317479 3 C -0.604815 4 C 0.316019 5 C -0.021254 6 C 0.124496 7 H 0.180119 8 H 0.142618 9 C -0.441847 10 C -0.384235 11 H 0.156115 12 H 0.217131 13 H 0.158400 14 H 0.162702 15 H 0.213617 16 H 0.211957 17 S 1.197296 18 O -0.518497 19 O -0.678076 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.532093 2 C 0.460098 3 C -0.424696 4 C 0.472134 5 C -0.021254 6 C 0.124496 9 C -0.069829 10 C -0.009576 17 S 1.197296 18 O -0.518497 19 O -0.678076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6165 Y= 1.0775 Z= 1.4844 Tot= 1.9351 N-N= 3.495560553785D+02 E-N=-6.274458911007D+02 KE=-3.453929852017D+01 Exact polarizability: 93.868 11.223 130.078 -19.084 -6.218 92.194 Approx polarizability: 69.771 17.937 123.287 -17.786 -5.503 75.211 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -482.8471 -1.5289 -1.2019 -0.0620 0.0401 0.4156 Low frequencies --- 2.0216 53.3943 97.6148 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9053282 14.0294696 46.6141343 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -482.8471 53.3943 97.6148 Red. masses -- 9.3136 4.0847 6.4755 Frc consts -- 1.2793 0.0069 0.0364 IR Inten -- 36.8335 0.2386 1.9960 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.07 0.02 -0.01 0.07 -0.05 -0.06 0.03 2 6 0.45 0.19 0.25 0.02 0.00 0.06 0.02 -0.01 0.03 3 6 0.24 0.05 0.29 -0.05 -0.01 0.01 -0.02 -0.11 -0.07 4 6 -0.02 -0.07 0.05 -0.04 -0.01 0.03 -0.07 -0.11 -0.02 5 6 0.02 0.04 0.02 -0.07 -0.04 -0.02 0.06 0.00 0.00 6 6 0.01 0.02 0.00 0.01 0.01 0.07 0.11 -0.02 0.01 7 1 0.11 -0.02 0.13 -0.08 -0.02 -0.03 -0.04 -0.16 -0.13 8 1 0.31 0.08 0.14 0.06 0.03 0.08 0.03 0.03 0.06 9 6 -0.01 0.00 -0.02 0.15 0.08 0.21 0.32 0.06 0.14 10 6 -0.02 -0.02 -0.01 -0.25 -0.14 -0.19 0.07 0.05 -0.02 11 1 -0.22 0.06 -0.16 -0.07 -0.02 0.01 -0.13 -0.16 -0.03 12 1 -0.28 0.01 -0.07 0.07 -0.01 0.10 -0.07 -0.07 0.07 13 1 -0.05 -0.01 -0.06 0.21 0.10 0.28 0.45 0.15 0.24 14 1 -0.11 -0.06 -0.09 -0.35 -0.19 -0.28 0.10 0.06 -0.04 15 1 0.01 0.01 0.00 0.21 0.12 0.28 0.38 0.05 0.17 16 1 0.03 -0.01 0.03 -0.32 -0.17 -0.25 0.04 0.07 -0.01 17 16 -0.07 -0.02 -0.13 0.02 0.01 -0.04 -0.03 0.06 -0.05 18 8 -0.36 -0.13 -0.14 0.00 0.09 0.02 0.10 -0.09 -0.08 19 8 -0.04 -0.01 0.01 0.13 0.00 -0.14 -0.41 0.12 0.07 4 5 6 A A A Frequencies -- 146.6854 181.2432 222.1950 Red. masses -- 6.8150 10.3117 5.5520 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2180 0.3186 14.9130 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 -0.10 0.03 0.12 0.01 0.22 0.05 0.09 2 6 -0.04 -0.09 -0.12 -0.04 0.06 0.00 0.22 0.10 0.07 3 6 0.06 -0.01 0.00 0.11 0.14 0.15 -0.22 0.03 -0.28 4 6 0.12 -0.01 -0.04 0.12 0.16 0.09 -0.03 0.02 -0.09 5 6 0.01 -0.07 -0.03 -0.01 0.07 0.04 0.08 0.05 -0.04 6 6 0.04 -0.04 0.01 0.02 0.10 0.08 -0.06 0.05 -0.12 7 1 0.07 0.03 0.04 0.18 0.20 0.24 -0.30 0.02 -0.34 8 1 -0.12 -0.16 -0.19 -0.07 0.04 -0.02 0.19 0.12 0.08 9 6 0.14 0.02 0.13 -0.12 0.04 -0.03 -0.03 0.10 0.01 10 6 0.20 0.00 0.17 -0.11 0.03 -0.06 0.06 0.00 -0.04 11 1 0.18 0.04 -0.03 0.20 0.18 0.12 -0.07 0.00 -0.10 12 1 0.10 -0.04 -0.13 0.04 0.12 -0.03 0.38 0.06 0.21 13 1 0.16 0.01 0.17 -0.23 -0.02 -0.13 0.11 0.12 0.20 14 1 0.32 0.06 0.32 -0.13 0.02 -0.09 -0.07 -0.06 -0.13 15 1 0.21 0.07 0.21 -0.11 0.05 -0.02 -0.15 0.11 -0.04 16 1 0.24 -0.01 0.18 -0.18 0.00 -0.12 0.17 0.02 0.03 17 16 -0.14 0.01 0.08 0.14 -0.21 0.03 -0.05 -0.10 0.05 18 8 -0.25 0.14 0.13 0.14 -0.14 0.12 -0.04 -0.03 0.16 19 8 0.00 0.03 -0.33 -0.39 -0.03 -0.39 -0.05 -0.11 0.04 7 8 9 A A A Frequencies -- 252.8287 296.5593 327.8786 Red. masses -- 4.6263 11.4240 3.0665 Frc consts -- 0.1742 0.5920 0.1942 IR Inten -- 13.9007 40.5847 16.1616 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.01 0.12 -0.07 0.00 -0.07 0.02 0.03 0.03 2 6 -0.13 0.00 -0.03 -0.01 0.00 -0.05 -0.03 0.03 -0.01 3 6 -0.02 0.02 0.03 0.03 -0.02 0.01 -0.01 0.03 0.04 4 6 0.24 0.00 0.16 -0.13 -0.01 -0.11 0.02 0.04 0.03 5 6 -0.13 -0.01 -0.05 -0.03 -0.01 -0.02 -0.01 0.05 0.02 6 6 -0.10 -0.01 -0.03 0.02 -0.02 0.01 -0.02 0.06 0.02 7 1 -0.10 0.04 -0.03 0.02 -0.02 0.00 0.00 0.03 0.04 8 1 -0.21 0.01 -0.05 0.11 0.00 -0.01 -0.04 0.03 -0.02 9 6 0.00 0.04 0.10 0.04 -0.03 -0.06 0.16 0.06 -0.19 10 6 0.00 0.11 0.05 0.00 -0.15 0.10 -0.04 -0.19 0.12 11 1 0.47 0.01 0.30 -0.29 -0.01 -0.22 0.05 0.05 0.04 12 1 0.38 -0.01 0.24 -0.13 0.00 -0.10 0.06 0.03 0.04 13 1 -0.01 0.02 0.12 0.01 -0.01 -0.12 0.20 0.27 -0.37 14 1 0.11 0.16 0.08 -0.05 -0.16 0.27 -0.21 -0.25 0.31 15 1 0.07 0.11 0.20 0.10 -0.06 -0.04 0.32 -0.15 -0.26 16 1 0.02 0.18 0.11 0.11 -0.27 0.07 0.10 -0.40 0.06 17 16 -0.01 -0.05 -0.17 0.27 -0.12 -0.13 -0.09 0.00 -0.06 18 8 -0.04 0.03 -0.08 -0.21 0.50 0.21 0.08 -0.03 0.07 19 8 -0.02 -0.07 0.10 -0.20 -0.04 0.21 0.02 -0.03 0.01 10 11 12 A A A Frequencies -- 335.0229 401.4683 427.4680 Red. masses -- 7.3002 2.5836 3.0198 Frc consts -- 0.4828 0.2453 0.3251 IR Inten -- 72.1926 0.0322 2.6815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.16 0.02 0.00 0.05 0.01 0.03 2 6 0.01 0.09 -0.01 0.02 -0.06 0.00 -0.05 -0.02 -0.01 3 6 -0.15 -0.03 -0.06 -0.04 0.03 0.05 -0.05 0.00 -0.10 4 6 0.04 -0.05 0.06 -0.08 0.06 -0.12 0.06 0.00 0.01 5 6 -0.15 0.04 -0.07 -0.11 -0.08 0.06 0.14 0.07 0.18 6 6 -0.16 0.00 -0.11 -0.06 -0.07 0.11 0.16 0.04 0.16 7 1 -0.15 -0.05 -0.07 -0.09 0.11 0.07 -0.17 0.00 -0.19 8 1 -0.01 0.11 0.01 0.07 -0.12 -0.03 -0.16 -0.08 -0.08 9 6 0.08 0.08 -0.06 0.10 -0.07 -0.07 -0.01 -0.05 -0.04 10 6 -0.03 -0.11 0.16 -0.06 0.13 0.02 -0.06 -0.02 -0.01 11 1 0.19 -0.06 0.16 -0.27 0.14 -0.28 0.11 -0.02 0.05 12 1 0.00 -0.02 0.12 0.40 0.03 0.05 0.10 0.02 0.05 13 1 0.17 0.21 -0.08 0.07 0.10 -0.30 0.17 0.05 0.12 14 1 -0.21 -0.19 0.31 0.15 0.21 -0.11 0.09 0.05 0.14 15 1 0.24 0.02 -0.02 0.32 -0.24 -0.07 -0.36 -0.24 -0.39 16 1 0.26 -0.23 0.25 -0.21 0.30 0.05 -0.38 -0.19 -0.32 17 16 0.21 0.01 0.19 0.02 0.00 0.02 0.00 -0.01 0.00 18 8 -0.16 -0.08 -0.30 -0.01 -0.01 -0.02 -0.12 0.02 -0.12 19 8 -0.01 0.08 -0.07 0.00 0.01 -0.01 -0.02 -0.01 0.00 13 14 15 A A A Frequencies -- 455.3149 490.9757 550.0975 Red. masses -- 2.7441 3.6164 3.3718 Frc consts -- 0.3352 0.5136 0.6012 IR Inten -- 7.1837 3.2475 3.2680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.10 -0.12 0.06 0.17 0.05 -0.06 0.12 0.10 2 6 0.08 0.04 0.03 -0.07 0.17 -0.01 -0.08 -0.10 0.17 3 6 -0.05 0.00 -0.08 0.16 -0.06 -0.09 0.06 0.14 -0.14 4 6 0.17 0.01 -0.02 0.00 -0.05 -0.15 -0.04 0.17 0.09 5 6 -0.02 0.00 0.13 -0.12 0.12 -0.01 0.07 -0.10 -0.01 6 6 -0.09 -0.13 -0.01 0.12 -0.11 -0.04 0.06 -0.06 -0.01 7 1 -0.08 0.10 -0.02 0.16 -0.03 -0.06 0.02 0.13 -0.17 8 1 0.16 -0.07 -0.01 -0.09 0.14 -0.03 -0.10 -0.10 0.16 9 6 0.07 -0.09 0.01 -0.01 -0.14 0.08 0.05 -0.07 -0.02 10 6 -0.08 0.06 0.03 -0.10 -0.01 0.12 0.07 -0.06 -0.04 11 1 0.42 -0.03 0.17 -0.21 -0.17 -0.21 -0.08 0.03 0.13 12 1 -0.42 0.08 -0.26 0.19 0.16 0.26 0.00 0.13 -0.07 13 1 0.26 0.07 0.12 -0.18 -0.39 0.10 -0.23 -0.20 -0.29 14 1 -0.22 -0.02 -0.24 -0.23 -0.06 0.32 -0.15 -0.18 -0.31 15 1 0.04 -0.21 -0.10 -0.04 0.09 0.24 0.34 0.04 0.24 16 1 0.01 0.21 0.20 0.06 -0.19 0.08 0.31 0.09 0.21 17 16 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 18 8 0.02 0.01 0.05 0.03 -0.03 -0.01 -0.06 0.02 -0.08 19 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 16 17 18 A A A Frequencies -- 596.8158 603.7316 720.9603 Red. masses -- 1.1846 1.4056 3.5494 Frc consts -- 0.2486 0.3019 1.0870 IR Inten -- 5.4544 5.3322 5.5908 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 -0.04 0.05 0.02 0.04 0.05 0.02 2 6 -0.05 -0.02 0.00 0.02 0.00 0.07 -0.07 -0.03 0.02 3 6 0.06 0.02 0.04 0.03 0.05 -0.03 0.02 -0.03 0.07 4 6 -0.04 0.02 -0.01 -0.01 0.05 0.03 -0.02 -0.02 -0.07 5 6 0.00 -0.01 -0.01 -0.05 -0.06 -0.07 0.24 0.09 0.20 6 6 -0.02 -0.02 -0.04 -0.04 -0.05 -0.06 -0.22 -0.08 -0.20 7 1 0.15 0.03 0.12 0.08 0.05 0.02 0.27 0.03 0.31 8 1 -0.08 -0.02 -0.01 0.13 0.04 0.13 -0.32 -0.15 -0.14 9 6 0.01 0.00 0.00 0.02 -0.02 0.00 0.01 0.03 0.01 10 6 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.00 -0.03 -0.03 11 1 -0.11 0.02 -0.05 0.01 0.00 0.07 -0.06 -0.02 -0.09 12 1 0.13 0.02 0.04 -0.03 0.05 -0.02 0.10 0.05 0.05 13 1 0.43 0.19 0.42 0.21 0.07 0.19 -0.03 0.02 -0.03 14 1 -0.20 -0.12 -0.20 0.48 0.21 0.43 0.06 0.00 0.00 15 1 -0.39 -0.18 -0.36 -0.12 -0.09 -0.13 0.30 0.17 0.30 16 1 0.24 0.09 0.20 -0.37 -0.21 -0.38 -0.30 -0.16 -0.31 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 779.3069 823.6091 840.7446 Red. masses -- 1.4032 5.1097 2.8431 Frc consts -- 0.5021 2.0422 1.1841 IR Inten -- 112.2673 0.7734 1.6268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.02 0.00 0.30 0.04 -0.06 0.05 -0.02 2 6 0.03 0.00 -0.01 -0.08 -0.03 0.18 -0.01 0.15 -0.07 3 6 0.00 -0.02 0.00 -0.09 -0.17 0.09 -0.12 0.01 0.11 4 6 -0.03 0.01 -0.04 0.14 -0.15 -0.23 -0.04 0.03 0.01 5 6 0.01 0.00 0.02 -0.02 -0.14 -0.10 0.09 0.04 -0.10 6 6 0.01 0.02 0.01 0.00 0.12 0.12 -0.04 -0.10 0.09 7 1 0.37 0.02 0.33 0.05 -0.03 0.30 -0.28 0.10 0.06 8 1 0.49 0.12 0.21 -0.19 -0.15 0.06 -0.17 0.21 -0.08 9 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 0.07 10 6 0.00 0.00 0.01 0.10 -0.08 -0.06 0.12 -0.01 -0.12 11 1 0.35 -0.04 0.23 0.13 -0.26 -0.14 0.22 0.12 0.13 12 1 0.44 0.01 0.22 -0.25 0.26 0.07 0.30 0.07 0.31 13 1 -0.05 -0.02 -0.03 -0.07 0.26 -0.17 0.05 0.04 -0.09 14 1 -0.03 -0.01 -0.05 0.27 0.00 -0.16 -0.01 -0.07 0.04 15 1 0.00 0.02 0.01 -0.03 -0.04 -0.11 0.21 -0.39 -0.01 16 1 -0.01 0.02 0.01 0.07 0.08 0.03 0.29 -0.25 -0.18 17 16 -0.03 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 18 8 0.02 0.07 -0.08 0.00 0.01 -0.03 -0.03 -0.04 0.03 19 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 22 23 24 A A A Frequencies -- 856.1020 916.8095 947.1507 Red. masses -- 2.6354 1.4186 1.5576 Frc consts -- 1.1380 0.7025 0.8233 IR Inten -- 6.6272 2.7859 7.9028 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.07 0.08 -0.04 0.05 0.02 0.01 -0.02 2 6 0.02 0.06 -0.04 0.03 0.00 0.01 -0.03 -0.12 0.07 3 6 -0.03 0.00 0.05 -0.07 0.01 -0.06 -0.03 -0.02 0.05 4 6 0.05 0.02 0.04 -0.07 0.02 -0.03 0.02 0.00 -0.04 5 6 0.01 0.03 -0.05 -0.02 0.01 -0.02 0.00 0.04 0.00 6 6 -0.03 -0.04 0.03 0.03 0.00 0.03 0.00 0.00 -0.01 7 1 -0.03 0.06 0.10 0.56 0.07 0.48 -0.18 0.02 -0.04 8 1 0.06 0.17 0.04 -0.26 -0.04 -0.10 0.29 -0.09 0.18 9 6 0.00 -0.05 0.03 0.01 -0.02 0.01 0.02 0.00 -0.03 10 6 0.03 0.01 -0.03 -0.01 0.03 -0.01 -0.01 0.13 -0.06 11 1 -0.38 0.10 -0.27 0.28 0.01 0.21 0.06 0.08 -0.06 12 1 -0.68 -0.04 -0.28 -0.35 -0.05 -0.21 0.06 0.01 -0.19 13 1 0.05 0.04 -0.01 -0.05 -0.03 -0.06 -0.01 -0.14 0.09 14 1 -0.02 -0.01 0.08 -0.09 0.00 0.12 -0.42 -0.06 0.45 15 1 0.06 -0.15 -0.02 0.01 -0.07 -0.02 -0.08 0.14 0.03 16 1 0.09 -0.11 -0.08 0.09 -0.07 -0.01 0.36 -0.39 -0.17 17 16 -0.05 -0.01 0.05 0.01 0.00 -0.02 0.00 0.00 0.00 18 8 0.10 0.14 -0.13 -0.02 -0.03 0.02 -0.01 -0.01 0.00 19 8 -0.04 -0.14 -0.01 0.01 0.04 0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 949.8992 980.5255 989.3810 Red. masses -- 1.5537 1.5750 1.5624 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4798 2.6652 47.8379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.03 0.00 0.01 0.10 0.01 0.05 2 6 -0.01 -0.03 0.00 0.04 -0.02 0.03 -0.12 0.01 -0.06 3 6 0.08 0.01 -0.10 0.11 0.00 0.03 0.03 0.00 0.02 4 6 0.05 -0.03 0.01 -0.12 0.00 -0.07 -0.05 0.00 -0.05 5 6 0.01 0.01 0.01 -0.02 0.00 0.00 0.03 0.01 0.01 6 6 -0.03 0.02 0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.01 7 1 0.19 -0.03 -0.02 -0.31 -0.12 -0.39 -0.16 -0.01 -0.14 8 1 0.16 0.02 0.09 -0.31 -0.15 -0.18 0.63 0.27 0.35 9 6 -0.11 0.03 0.10 -0.04 0.01 0.02 -0.01 -0.01 0.00 10 6 -0.01 0.05 -0.01 -0.02 0.02 0.00 0.02 -0.04 0.02 11 1 -0.23 -0.15 -0.10 0.52 -0.09 0.39 0.24 -0.01 0.14 12 1 0.06 -0.03 0.04 -0.05 0.00 -0.08 -0.39 -0.01 -0.15 13 1 0.05 0.56 -0.33 0.07 0.21 -0.04 0.03 0.05 0.00 14 1 -0.15 -0.02 0.13 -0.03 0.02 0.11 0.07 -0.02 -0.20 15 1 0.30 -0.45 -0.08 0.11 -0.11 0.01 0.07 -0.02 0.03 16 1 0.10 -0.12 -0.06 0.03 -0.03 0.00 -0.11 0.08 0.01 17 16 0.00 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 -0.01 18 8 -0.01 -0.02 0.01 0.04 0.04 -0.03 -0.04 -0.04 0.02 19 8 0.00 0.02 0.00 -0.01 -0.05 -0.01 0.01 0.05 0.00 28 29 30 A A A Frequencies -- 1028.5616 1039.6126 1138.6251 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0274 102.9428 7.8810 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 0.02 2 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 3 6 0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 -0.04 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.11 5 6 0.02 0.01 0.02 -0.04 -0.02 -0.03 0.01 0.02 -0.01 6 6 -0.04 -0.02 -0.04 -0.01 0.00 -0.01 -0.03 0.00 0.04 7 1 -0.06 -0.01 -0.06 -0.03 -0.01 -0.03 -0.27 0.59 0.16 8 1 0.04 0.01 0.02 -0.06 -0.01 -0.02 -0.33 0.47 0.25 9 6 0.11 0.05 0.11 0.04 0.02 0.04 0.01 0.01 -0.02 10 6 -0.04 -0.02 -0.04 0.11 0.06 0.11 0.00 0.00 0.00 11 1 0.03 -0.01 0.02 0.02 0.00 0.01 0.11 0.05 -0.10 12 1 -0.02 0.00 -0.01 0.01 0.00 -0.01 -0.08 -0.12 0.23 13 1 -0.45 -0.20 -0.44 -0.15 -0.07 -0.15 0.00 -0.02 0.02 14 1 0.16 0.08 0.14 -0.45 -0.22 -0.42 0.00 0.00 0.01 15 1 -0.44 -0.22 -0.43 -0.16 -0.07 -0.15 -0.06 0.09 0.01 16 1 0.14 0.08 0.14 -0.44 -0.23 -0.43 -0.02 0.03 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 1146.1830 1168.0562 1182.6696 Red. masses -- 1.4810 9.6149 1.0941 Frc consts -- 1.1464 7.7289 0.9017 IR Inten -- 31.9900 180.9532 7.8177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 2 6 0.02 0.04 -0.08 -0.09 0.00 -0.03 -0.02 0.00 0.03 3 6 0.05 0.04 -0.03 0.01 0.05 -0.04 -0.01 0.02 0.00 4 6 -0.02 -0.01 0.01 0.00 -0.03 -0.03 0.00 0.00 -0.02 5 6 0.00 -0.09 0.04 0.01 -0.04 0.03 0.00 -0.03 0.01 6 6 -0.06 0.00 0.06 -0.01 0.00 0.02 0.04 0.00 -0.04 7 1 -0.07 0.23 0.05 0.02 0.24 0.15 0.09 -0.17 -0.09 8 1 0.20 -0.34 -0.24 0.24 -0.10 0.03 0.07 -0.20 -0.07 9 6 0.03 0.03 -0.04 0.00 0.01 -0.03 -0.01 0.00 0.01 10 6 0.02 0.04 -0.04 0.01 0.01 -0.02 0.00 0.01 0.00 11 1 -0.14 -0.44 0.20 0.02 -0.03 0.00 0.21 0.62 -0.26 12 1 -0.28 -0.01 0.47 -0.31 -0.05 0.52 -0.28 -0.05 0.56 13 1 -0.01 -0.08 0.05 0.03 0.00 0.03 0.01 0.04 -0.03 14 1 -0.07 -0.02 0.07 -0.01 -0.01 0.00 -0.03 0.00 0.03 15 1 -0.11 0.18 0.02 0.00 0.10 0.06 0.03 -0.05 -0.01 16 1 0.15 -0.16 -0.08 0.09 -0.07 -0.02 0.00 -0.01 0.00 17 16 -0.01 -0.03 0.00 0.12 0.32 -0.03 -0.01 -0.01 0.00 18 8 0.00 0.01 -0.01 -0.12 -0.15 0.13 0.01 0.01 -0.01 19 8 0.01 0.04 0.01 -0.10 -0.49 -0.07 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1243.9582 1305.8675 1328.8565 Red. masses -- 1.3948 1.3362 1.2509 Frc consts -- 1.2717 1.3425 1.3014 IR Inten -- 0.6706 15.7640 19.1434 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.02 -0.01 0.05 -0.01 -0.04 0.01 2 6 -0.01 -0.02 0.04 -0.02 0.09 0.00 -0.01 -0.01 0.04 3 6 -0.03 -0.01 0.02 0.05 -0.05 -0.05 0.02 0.03 -0.02 4 6 -0.01 -0.02 0.01 -0.02 -0.04 0.02 0.02 -0.01 -0.03 5 6 -0.01 0.11 -0.06 -0.02 -0.04 0.04 -0.02 0.08 -0.02 6 6 0.08 0.00 -0.08 -0.03 -0.02 0.04 -0.06 0.03 0.05 7 1 -0.30 0.56 0.27 -0.05 0.17 0.06 0.09 -0.11 -0.08 8 1 0.25 -0.55 -0.21 0.07 -0.14 -0.10 0.06 -0.16 -0.04 9 6 -0.02 -0.02 0.03 0.01 0.00 -0.01 0.00 0.03 -0.02 10 6 -0.01 -0.03 0.03 0.00 0.01 0.00 -0.02 0.00 0.02 11 1 -0.02 -0.04 0.02 0.13 0.39 -0.15 0.02 -0.01 -0.03 12 1 0.02 -0.02 -0.02 0.19 0.01 -0.40 0.02 -0.03 -0.02 13 1 0.01 0.08 -0.06 0.06 0.26 -0.19 -0.10 -0.41 0.31 14 1 0.07 0.02 -0.08 0.19 0.07 -0.23 0.32 0.12 -0.40 15 1 0.08 -0.13 -0.02 -0.24 0.31 0.09 0.25 -0.32 -0.11 16 1 -0.11 0.11 0.05 0.24 -0.30 -0.09 0.25 -0.34 -0.09 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5233 1371.1383 1433.9818 Red. masses -- 1.3759 2.4257 4.2652 Frc consts -- 1.4655 2.6869 5.1675 IR Inten -- 4.7628 26.3491 10.1772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 -0.01 -0.05 0.02 -0.04 -0.21 0.04 2 6 -0.02 0.08 -0.01 -0.01 -0.03 0.06 -0.12 0.23 0.12 3 6 0.05 -0.03 -0.04 0.04 0.04 -0.04 -0.11 0.25 0.11 4 6 -0.01 -0.04 0.01 0.02 0.00 -0.04 0.11 -0.02 -0.18 5 6 0.03 -0.06 0.00 0.02 0.19 -0.12 0.00 -0.12 0.05 6 6 -0.05 0.03 0.04 -0.15 -0.03 0.17 0.09 0.00 -0.09 7 1 -0.05 0.13 0.04 0.22 -0.33 -0.18 0.17 -0.31 -0.20 8 1 0.08 -0.13 -0.09 0.17 -0.35 -0.10 0.09 -0.31 -0.10 9 6 -0.01 0.05 -0.02 0.04 -0.07 -0.01 0.01 -0.03 0.01 10 6 0.04 -0.01 -0.04 0.05 -0.06 -0.02 0.02 0.00 -0.02 11 1 0.09 0.26 -0.11 0.03 0.00 -0.04 -0.05 -0.47 0.03 12 1 0.13 0.02 -0.27 0.00 -0.04 0.03 0.19 -0.15 -0.34 13 1 -0.10 -0.34 0.27 0.07 0.15 -0.14 0.04 0.07 -0.08 14 1 -0.29 -0.12 0.36 -0.08 -0.07 0.12 -0.06 -0.04 0.10 15 1 0.24 -0.27 -0.11 -0.31 0.36 0.13 -0.01 0.01 0.01 16 1 -0.23 0.33 0.07 -0.26 0.36 0.07 0.00 0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.2149 1600.3743 1761.1547 Red. masses -- 9.7036 8.6317 9.9170 Frc consts -- 12.7134 13.0254 18.1228 IR Inten -- 233.3427 50.8434 3.2591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 -0.06 0.51 -0.13 0.21 0.28 0.01 0.00 -0.02 2 6 0.21 -0.11 -0.22 0.16 -0.22 -0.26 -0.01 -0.01 0.01 3 6 0.00 -0.22 0.10 -0.05 0.43 0.05 0.04 -0.05 -0.03 4 6 0.18 0.41 -0.25 -0.02 -0.46 -0.01 0.00 -0.02 0.01 5 6 -0.03 0.01 0.01 0.01 0.03 -0.02 -0.17 0.01 0.17 6 6 0.02 0.02 -0.07 0.02 0.01 -0.03 -0.15 0.63 -0.15 7 1 -0.07 -0.28 -0.12 0.13 0.02 -0.12 -0.06 0.12 0.03 8 1 0.09 -0.15 -0.24 -0.01 0.16 -0.07 -0.04 0.02 0.04 9 6 -0.01 -0.01 0.02 0.02 -0.06 0.01 0.13 -0.49 0.11 10 6 -0.02 0.02 0.02 -0.04 0.02 0.03 0.12 -0.05 -0.10 11 1 -0.06 0.01 -0.09 0.18 0.20 -0.21 0.00 0.00 -0.03 12 1 -0.07 0.00 -0.07 0.13 0.15 -0.28 -0.01 -0.01 0.00 13 1 0.01 0.07 -0.01 0.05 0.00 -0.04 0.19 -0.14 -0.14 14 1 0.02 0.03 -0.03 -0.01 0.04 -0.03 0.03 -0.08 0.01 15 1 0.01 -0.05 -0.01 -0.03 0.00 0.03 -0.11 -0.15 0.19 16 1 0.00 -0.02 -0.01 0.00 -0.02 0.02 0.06 0.02 -0.07 17 16 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.09 -0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6361 2723.0428 2728.1397 Red. masses -- 9.8021 1.0945 1.0950 Frc consts -- 18.0449 4.7818 4.8015 IR Inten -- 3.6668 37.0261 40.8763 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.06 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.48 -0.24 -0.38 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 -0.10 0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.01 0.03 -0.01 -0.01 0.01 -0.06 -0.07 0.08 8 1 0.07 -0.09 -0.03 -0.04 -0.08 0.13 0.00 0.00 0.00 9 6 0.05 -0.17 0.03 -0.01 0.00 0.01 -0.06 0.00 0.06 10 6 -0.39 0.18 0.31 0.00 -0.08 0.04 0.00 0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.03 12 1 0.01 0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 13 1 0.07 -0.05 -0.05 0.05 -0.04 -0.04 0.50 -0.40 -0.33 14 1 -0.09 0.27 -0.03 -0.31 0.65 -0.02 0.03 -0.07 0.00 15 1 -0.07 -0.02 0.08 0.03 0.04 -0.05 0.26 0.40 -0.47 16 1 -0.11 -0.17 0.20 0.30 0.32 -0.48 -0.03 -0.04 0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1160 2743.3541 2753.0391 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.1808 23.7596 127.2394 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 2 6 0.02 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 -0.02 -0.03 0.02 0.03 0.03 -0.04 4 6 0.00 0.00 0.00 0.03 -0.03 -0.04 0.02 -0.01 -0.03 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 -0.06 0.07 0.28 0.30 -0.36 -0.41 -0.45 0.53 8 1 -0.26 -0.49 0.80 -0.03 -0.05 0.09 0.01 0.02 -0.03 9 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.02 -0.02 -0.39 0.37 0.61 -0.25 0.25 0.40 12 1 -0.01 0.14 0.00 0.01 -0.10 0.00 0.01 -0.23 -0.01 13 1 -0.01 0.01 0.01 0.05 -0.04 -0.03 -0.07 0.06 0.05 14 1 0.06 -0.12 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 15 1 -0.01 -0.01 0.02 0.02 0.04 -0.04 0.00 0.00 0.00 16 1 -0.04 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0395 2779.5128 2788.2651 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3760 220.5400 122.7370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 -0.06 0.07 0.00 0.00 0.00 -0.03 -0.04 0.05 8 1 0.04 0.07 -0.11 -0.01 -0.02 0.04 0.01 0.02 -0.03 9 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.05 -0.01 10 6 0.01 0.00 -0.01 0.04 -0.02 -0.04 -0.02 0.01 0.02 11 1 -0.10 0.10 0.16 0.01 -0.01 -0.01 -0.02 0.02 0.04 12 1 -0.05 0.94 0.03 0.01 -0.13 0.00 0.00 0.08 0.00 13 1 -0.02 0.02 0.01 0.22 -0.16 -0.16 0.42 -0.30 -0.30 14 1 -0.04 0.11 -0.01 -0.23 0.54 -0.04 0.12 -0.28 0.02 15 1 0.01 0.01 -0.01 -0.15 -0.18 0.24 -0.28 -0.35 0.47 16 1 -0.05 -0.07 0.09 -0.28 -0.35 0.47 0.14 0.18 -0.24 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.065851638.178171927.23110 X 0.99027 -0.11577 -0.07725 Y 0.11426 0.99317 -0.02376 Z 0.07947 0.01470 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04494 Rotational constants (GHZ): 1.29552 1.10168 0.93644 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.4 (Joules/Mol) 82.37007 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.82 140.45 211.05 260.77 319.69 (Kelvin) 363.76 426.68 471.74 482.02 577.62 615.03 655.10 706.40 791.47 858.68 868.63 1037.30 1121.25 1184.99 1209.64 1231.74 1319.08 1362.74 1366.69 1410.76 1423.50 1479.87 1495.77 1638.23 1649.10 1680.57 1701.60 1789.78 1878.85 1911.93 1934.47 1972.76 2063.18 2145.52 2302.58 2533.91 2543.23 3917.85 3925.18 3936.66 3947.07 3961.00 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095520 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.801 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.671 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.501 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115916D-43 -43.935858 -101.166052 Total V=0 0.276537D+17 16.441754 37.858537 Vib (Bot) 0.180363D-57 -57.743852 -132.960133 Vib (Bot) 1 0.387031D+01 0.587746 1.353335 Vib (Bot) 2 0.210338D+01 0.322918 0.743547 Vib (Bot) 3 0.138365D+01 0.141026 0.324723 Vib (Bot) 4 0.110771D+01 0.044425 0.102292 Vib (Bot) 5 0.889404D+00 -0.050901 -0.117204 Vib (Bot) 6 0.770913D+00 -0.112995 -0.260180 Vib (Bot) 7 0.642514D+00 -0.192117 -0.442367 Vib (Bot) 8 0.570606D+00 -0.243664 -0.561057 Vib (Bot) 9 0.555980D+00 -0.254941 -0.587023 Vib (Bot) 10 0.443484D+00 -0.353122 -0.813094 Vib (Bot) 11 0.408410D+00 -0.388903 -0.895483 Vib (Bot) 12 0.375005D+00 -0.425963 -0.980815 Vib (Bot) 13 0.337419D+00 -0.471830 -1.086429 Vib (Bot) 14 0.285255D+00 -0.544767 -1.254373 Vib (Bot) 15 0.251013D+00 -0.600304 -1.382250 Vib (Bot) 16 0.246378D+00 -0.608397 -1.400887 Vib (V=0) 0.430289D+03 2.633760 6.064456 Vib (V=0) 1 0.440248D+01 0.643697 1.482167 Vib (V=0) 2 0.266199D+01 0.425207 0.979076 Vib (V=0) 3 0.197122D+01 0.294735 0.678651 Vib (V=0) 4 0.171532D+01 0.234346 0.539602 Vib (V=0) 5 0.152031D+01 0.181933 0.418916 Vib (V=0) 6 0.141886D+01 0.151940 0.349855 Vib (V=0) 7 0.131414D+01 0.118642 0.273183 Vib (V=0) 8 0.125868D+01 0.099914 0.230061 Vib (V=0) 9 0.124774D+01 0.096124 0.221333 Vib (V=0) 10 0.116834D+01 0.067569 0.155584 Vib (V=0) 11 0.114560D+01 0.059033 0.135928 Vib (V=0) 12 0.112500D+01 0.051154 0.117786 Vib (V=0) 13 0.110320D+01 0.042655 0.098216 Vib (V=0) 14 0.107565D+01 0.031670 0.072923 Vib (V=0) 15 0.105947D+01 0.025089 0.057770 Vib (V=0) 16 0.105741D+01 0.024242 0.055819 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750723D+06 5.875480 13.528792 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003664 0.000003322 -0.000001729 2 6 0.000004205 -0.000001879 0.000000099 3 6 0.000008999 0.000009083 -0.000001436 4 6 -0.000001402 -0.000008704 -0.000000103 5 6 -0.000000933 -0.000003797 0.000001286 6 6 -0.000005501 0.000005926 0.000000518 7 1 -0.000002367 0.000000902 0.000005177 8 1 0.000001445 0.000001367 0.000000294 9 6 -0.000001840 -0.000001927 0.000000444 10 6 0.000000156 0.000000066 0.000000765 11 1 -0.000001098 0.000000379 0.000000672 12 1 -0.000001296 0.000000173 0.000000128 13 1 0.000000187 -0.000000057 -0.000000142 14 1 0.000000129 0.000000058 0.000000101 15 1 -0.000000084 -0.000000034 0.000000064 16 1 -0.000000007 -0.000000077 -0.000000079 17 16 0.000005308 -0.000009534 -0.000010077 18 8 0.000000665 0.000002730 0.000002180 19 8 -0.000002904 0.000002002 0.000001838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010077 RMS 0.000003435 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015404 RMS 0.000003868 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07495 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05445 0.07219 0.07904 0.08497 0.08532 Eigenvalues --- 0.08610 0.10139 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15126 0.16088 Eigenvalues --- 0.18493 0.22375 0.25907 0.26452 0.26828 Eigenvalues --- 0.26897 0.27046 0.27600 0.27924 0.28068 Eigenvalues --- 0.28529 0.36633 0.37091 0.39171 0.44802 Eigenvalues --- 0.50193 0.53859 0.62496 0.75610 0.76645 Eigenvalues --- 0.81681 Eigenvectors required to have negative eigenvalues: R6 R18 D24 D20 R2 1 -0.76465 0.23250 -0.18913 0.18348 -0.16935 D21 R1 R7 D1 D25 1 0.16462 0.16225 0.15557 -0.15019 -0.14113 Angle between quadratic step and forces= 71.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63216 0.00000 0.00000 -0.00001 -0.00001 2.63214 R2 2.66453 0.00000 0.00000 0.00001 0.00001 2.66454 R3 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62424 0.00000 0.00000 0.00001 0.00001 3.62425 R7 2.62152 0.00001 0.00000 0.00001 0.00001 2.62153 R8 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R9 2.06063 0.00000 0.00000 0.00000 0.00000 2.06064 R10 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R11 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R12 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R13 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78081 -0.00001 0.00000 -0.00002 -0.00002 2.78079 R19 2.69534 0.00000 0.00000 0.00001 0.00001 2.69534 A1 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A2 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A3 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A4 2.08649 -0.00001 0.00000 -0.00002 -0.00002 2.08647 A5 2.11133 0.00000 0.00000 0.00002 0.00002 2.11134 A6 1.67337 0.00000 0.00000 0.00002 0.00002 1.67340 A7 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A8 1.63233 0.00001 0.00000 0.00002 0.00002 1.63235 A9 1.66845 -0.00001 0.00000 -0.00005 -0.00005 1.66841 A10 2.08802 -0.00001 0.00000 -0.00004 -0.00004 2.08798 A11 2.10212 0.00000 0.00000 0.00000 0.00000 2.10212 A12 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A13 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A14 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A15 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A16 2.01006 0.00001 0.00000 0.00001 0.00001 2.01007 A17 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A18 2.16631 0.00000 0.00000 -0.00001 -0.00001 2.16630 A19 2.01144 0.00000 0.00000 0.00000 0.00000 2.01144 A20 2.11886 0.00000 0.00000 0.00000 0.00000 2.11887 A21 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A26 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28110 0.00000 0.00000 -0.00002 -0.00002 2.28108 A29 2.09583 0.00002 0.00000 0.00000 0.00000 2.09583 D1 -0.53177 0.00000 0.00000 -0.00004 -0.00004 -0.53181 D2 2.91661 0.00000 0.00000 -0.00004 -0.00004 2.91657 D3 1.16880 0.00001 0.00000 0.00000 0.00000 1.16880 D4 2.77182 0.00000 0.00000 -0.00005 -0.00005 2.77177 D5 -0.06298 0.00000 0.00000 -0.00005 -0.00005 -0.06303 D6 -1.81079 0.00001 0.00000 -0.00001 -0.00001 -1.81080 D7 0.02229 0.00000 0.00000 0.00004 0.00004 0.02233 D8 -2.99132 0.00000 0.00000 0.00001 0.00001 -2.99131 D9 3.00279 0.00000 0.00000 0.00005 0.00005 3.00284 D10 -0.01082 0.00000 0.00000 0.00002 0.00002 -0.01080 D11 0.51199 0.00000 0.00000 -0.00004 -0.00004 0.51195 D12 -2.61744 0.00000 0.00000 -0.00004 -0.00004 -2.61748 D13 -2.92506 0.00000 0.00000 -0.00004 -0.00004 -2.92510 D14 0.22869 0.00000 0.00000 -0.00003 -0.00003 0.22865 D15 -1.21225 -0.00001 0.00000 -0.00008 -0.00008 -1.21234 D16 1.94149 -0.00001 0.00000 -0.00008 -0.00008 1.94142 D17 -1.12037 0.00001 0.00000 0.00000 0.00000 -1.12037 D18 0.97752 0.00000 0.00000 -0.00001 -0.00001 0.97750 D19 3.03356 0.00000 0.00000 -0.00001 -0.00001 3.03355 D20 0.49152 0.00000 0.00000 0.00004 0.00004 0.49156 D21 -2.77951 0.00000 0.00000 0.00007 0.00007 -2.77944 D22 -3.04088 0.00000 0.00000 -0.00007 -0.00007 -3.04095 D23 -0.02872 0.00000 0.00000 -0.00004 -0.00004 -0.02877 D24 -0.47613 0.00000 0.00000 -0.00012 -0.00012 -0.47625 D25 2.64981 0.00000 0.00000 -0.00018 -0.00018 2.64963 D26 3.04037 0.00000 0.00000 -0.00002 -0.00002 3.04035 D27 -0.11688 0.00000 0.00000 -0.00008 -0.00008 -0.11695 D28 -0.01306 0.00000 0.00000 0.00012 0.00012 -0.01294 D29 -3.13866 0.00000 0.00000 0.00018 0.00018 -3.13848 D30 3.11591 0.00000 0.00000 0.00011 0.00011 3.11602 D31 -0.00969 0.00000 0.00000 0.00017 0.00017 -0.00952 D32 3.12217 0.00000 0.00000 0.00000 0.00000 3.12218 D33 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D34 -0.00613 0.00000 0.00000 0.00001 0.00001 -0.00612 D35 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D36 -3.13211 0.00000 0.00000 0.00003 0.00003 -3.13208 D37 0.01981 0.00000 0.00000 0.00004 0.00004 0.01985 D38 -0.00747 0.00000 0.00000 -0.00003 -0.00003 -0.00750 D39 -3.13873 0.00000 0.00000 -0.00002 -0.00002 -3.13875 D40 -1.84513 0.00001 0.00000 0.00019 0.00019 -1.84495 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000330 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-2.844198D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,4) 1.41 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,18) 1.9179 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3872 -DE/DX = 0.0 ! ! R8 R(3,6) 1.4794 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0904 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0904 -DE/DX = 0.0 ! ! R11 R(5,6) 1.487 -DE/DX = 0.0 ! ! R12 R(5,10) 1.34 -DE/DX = 0.0 ! ! R13 R(6,9) 1.3414 -DE/DX = 0.0 ! ! R14 R(9,13) 1.0796 -DE/DX = 0.0 ! ! R15 R(9,15) 1.08 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0816 -DE/DX = 0.0 ! ! R17 R(10,16) 1.0806 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.9558 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.9612 -DE/DX = 0.0 ! ! A3 A(4,1,12) 120.4218 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.5468 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.9703 -DE/DX = 0.0 ! ! A6 A(1,2,18) 95.8771 -DE/DX = 0.0 ! ! A7 A(5,2,8) 117.2152 -DE/DX = 0.0 ! ! A8 A(5,2,18) 93.5258 -DE/DX = 0.0 ! ! A9 A(8,2,18) 95.5954 -DE/DX = 0.0 ! ! A10 A(4,3,6) 119.6347 -DE/DX = 0.0 ! ! A11 A(4,3,7) 120.4428 -DE/DX = 0.0 ! ! A12 A(6,3,7) 116.2525 -DE/DX = 0.0 ! ! A13 A(1,4,3) 119.7076 -DE/DX = 0.0 ! ! A14 A(1,4,11) 119.3793 -DE/DX = 0.0 ! ! A15 A(3,4,11) 120.5006 -DE/DX = 0.0 ! ! A16 A(2,5,6) 115.1679 -DE/DX = 0.0 ! ! A17 A(2,5,10) 120.7078 -DE/DX = 0.0 ! ! A18 A(6,5,10) 124.1204 -DE/DX = 0.0 ! ! A19 A(3,6,5) 115.247 -DE/DX = 0.0 ! ! A20 A(3,6,9) 121.4019 -DE/DX = 0.0 ! ! A21 A(5,6,9) 123.3446 -DE/DX = 0.0 ! ! A22 A(6,9,13) 123.6917 -DE/DX = 0.0 ! ! A23 A(6,9,15) 123.2969 -DE/DX = 0.0 ! ! A24 A(13,9,15) 113.0091 -DE/DX = 0.0 ! ! A25 A(5,10,14) 123.4155 -DE/DX = 0.0 ! ! A26 A(5,10,16) 123.5074 -DE/DX = 0.0 ! ! A27 A(14,10,16) 113.077 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6976 -DE/DX = 0.0 ! ! A29 A(2,18,17) 120.0821 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -30.4684 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 167.1096 -DE/DX = 0.0 ! ! D3 D(4,1,2,18) 66.9674 -DE/DX = 0.0 ! ! D4 D(12,1,2,5) 158.8135 -DE/DX = 0.0 ! ! D5 D(12,1,2,8) -3.6085 -DE/DX = 0.0 ! ! D6 D(12,1,2,18) -103.7508 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 1.2771 -DE/DX = 0.0 ! ! D8 D(2,1,4,11) -171.3903 -DE/DX = 0.0 ! ! D9 D(12,1,4,3) 172.0474 -DE/DX = 0.0 ! ! D10 D(12,1,4,11) -0.6199 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 29.3351 -DE/DX = 0.0 ! ! D12 D(1,2,5,10) -149.9684 -DE/DX = 0.0 ! ! D13 D(8,2,5,6) -167.5938 -DE/DX = 0.0 ! ! D14 D(8,2,5,10) 13.1027 -DE/DX = 0.0 ! ! D15 D(18,2,5,6) -69.4571 -DE/DX = 0.0 ! ! D16 D(18,2,5,10) 111.2394 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) -64.1927 -DE/DX = 0.0 ! ! D18 D(5,2,18,17) 56.0075 -DE/DX = 0.0 ! ! D19 D(8,2,18,17) 173.8104 -DE/DX = 0.0 ! ! D20 D(6,3,4,1) 28.1619 -DE/DX = 0.0 ! ! D21 D(6,3,4,11) -159.2543 -DE/DX = 0.0 ! ! D22 D(7,3,4,1) -174.2296 -DE/DX = 0.0 ! ! D23 D(7,3,4,11) -1.6458 -DE/DX = 0.0 ! ! D24 D(4,3,6,5) -27.2803 -DE/DX = 0.0 ! ! D25 D(4,3,6,9) 151.8229 -DE/DX = 0.0 ! ! D26 D(7,3,6,5) 174.2004 -DE/DX = 0.0 ! ! D27 D(7,3,6,9) -6.6965 -DE/DX = 0.0 ! ! D28 D(2,5,6,3) -0.7484 -DE/DX = 0.0 ! ! D29 D(2,5,6,9) -179.832 -DE/DX = 0.0 ! ! D30 D(10,5,6,3) 178.5283 -DE/DX = 0.0 ! ! D31 D(10,5,6,9) -0.5553 -DE/DX = 0.0 ! ! D32 D(2,5,10,14) 178.8874 -DE/DX = 0.0 ! ! D33 D(2,5,10,16) -1.2333 -DE/DX = 0.0 ! ! D34 D(6,5,10,14) -0.3511 -DE/DX = 0.0 ! ! D35 D(6,5,10,16) 179.5281 -DE/DX = 0.0 ! ! D36 D(3,6,9,13) -179.4569 -DE/DX = 0.0 ! ! D37 D(3,6,9,15) 1.1351 -DE/DX = 0.0 ! ! D38 D(5,6,9,13) -0.428 -DE/DX = 0.0 ! ! D39 D(5,6,9,15) -179.836 -DE/DX = 0.0 ! ! 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SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 30 11:14:28 2018.