Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11528. 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-Oct-2017 ****************************************** %chk=H:\Year 3\Transition state labs\XyleneTsoptpm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.61216 -1.03832 0.36724 C 1.62196 -1.3808 -0.4856 C 0.60652 -0.41421 -0.9187 C 0.72087 0.95608 -0.40377 C 1.79704 1.24638 0.54052 C 2.70206 0.30893 0.90081 H -1.13347 -0.14497 -2.16366 H 3.36856 -1.756 0.68349 H 1.54196 -2.38938 -0.88872 C -0.44562 -0.81774 -1.6767 H 1.84434 2.26145 0.93567 H 3.51236 0.52642 1.59251 H -0.24296 2.86595 -0.1972 O -1.78632 1.12094 0.28656 S -2.11832 -0.27749 0.32517 O -1.94615 -1.30554 1.28142 C -0.2242 1.90037 -0.68929 H -0.9052 1.83287 -1.53177 H -0.57751 -1.84377 -1.9838 Add virtual bond connecting atoms C17 and O14 Dist= 3.78D+00. Add virtual bond connecting atoms H18 and O14 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.351 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4518 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4673 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4683 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3581 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4609 calculate D2E/DX2 analytically ! ! R9 R(4,17) 1.3662 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3519 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0784 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0791 calculate D2E/DX2 analytically ! ! R15 R(13,17) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.4378 calculate D2E/DX2 analytically ! ! R17 R(14,17) 2.0 calculate D2E/DX2 analytically ! ! R18 R(14,18) 2.1423 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4145 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0854 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8391 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6726 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.4881 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7739 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4849 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.7406 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.2175 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.3412 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.2333 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0025 calculate D2E/DX2 analytically ! ! A11 A(3,4,17) 121.1914 calculate D2E/DX2 analytically ! ! A12 A(5,4,17) 120.4875 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.8451 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 116.823 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.3287 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2698 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.7448 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.9852 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 124.1134 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.4154 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.7503 calculate D2E/DX2 analytically ! ! A22 A(15,14,17) 124.924 calculate D2E/DX2 analytically ! ! A23 A(15,14,18) 116.1661 calculate D2E/DX2 analytically ! ! A24 A(14,15,16) 134.1796 calculate D2E/DX2 analytically ! ! A25 A(4,17,13) 122.1974 calculate D2E/DX2 analytically ! ! A26 A(4,17,14) 99.7283 calculate D2E/DX2 analytically ! ! A27 A(4,17,18) 123.5914 calculate D2E/DX2 analytically ! ! A28 A(13,17,14) 96.4392 calculate D2E/DX2 analytically ! ! A29 A(13,17,18) 113.3867 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.5416 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.7266 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.6581 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0738 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.5385 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.283 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.653 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,12) -0.5255 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9979 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.8769 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.746 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.3792 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -2.472 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,17) -176.0189 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.2985 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,17) -1.2484 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -169.4229 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 0.1365 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 15.9661 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) -174.4745 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 2.5875 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,11) -178.0541 calculate D2E/DX2 analytically ! ! D23 D(17,4,5,6) 176.1817 calculate D2E/DX2 analytically ! ! D24 D(17,4,5,11) -4.4598 calculate D2E/DX2 analytically ! ! D25 D(3,4,17,13) 170.1782 calculate D2E/DX2 analytically ! ! D26 D(3,4,17,14) 66.1491 calculate D2E/DX2 analytically ! ! D27 D(3,4,17,18) -20.9133 calculate D2E/DX2 analytically ! ! D28 D(5,4,17,13) -3.2093 calculate D2E/DX2 analytically ! ! D29 D(5,4,17,14) -107.2384 calculate D2E/DX2 analytically ! ! D30 D(5,4,17,18) 165.6991 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.0766 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) 179.1096 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) 179.5936 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) -0.2201 calculate D2E/DX2 analytically ! ! D35 D(17,14,15,16) 101.6796 calculate D2E/DX2 analytically ! ! D36 D(18,14,15,16) 135.3503 calculate D2E/DX2 analytically ! ! D37 D(15,14,17,4) -40.4577 calculate D2E/DX2 analytically ! ! D38 D(15,14,17,13) -164.7485 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.612162 -1.038323 0.367239 2 6 0 1.621964 -1.380805 -0.485596 3 6 0 0.606522 -0.414210 -0.918699 4 6 0 0.720871 0.956080 -0.403774 5 6 0 1.797037 1.246375 0.540521 6 6 0 2.702060 0.308929 0.900805 7 1 0 -1.133472 -0.144972 -2.163665 8 1 0 3.368557 -1.756005 0.683488 9 1 0 1.541959 -2.389376 -0.888724 10 6 0 -0.445616 -0.817741 -1.676699 11 1 0 1.844339 2.261447 0.935674 12 1 0 3.512360 0.526419 1.592505 13 1 0 -0.242957 2.865952 -0.197201 14 8 0 -1.786325 1.120939 0.286556 15 16 0 -2.118316 -0.277489 0.325165 16 8 0 -1.946147 -1.305540 1.281416 17 6 0 -0.224205 1.900371 -0.689286 18 1 0 -0.905200 1.832871 -1.531765 19 1 0 -0.577512 -1.843772 -1.983795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350967 0.000000 3 C 2.462873 1.467313 0.000000 4 C 2.854660 2.505932 1.468305 0.000000 5 C 2.431934 2.825888 2.510815 1.460855 0.000000 6 C 1.451849 2.438015 2.867892 2.458829 1.351916 7 H 4.607963 3.454797 2.156388 2.783545 4.223310 8 H 1.089594 2.134976 3.463561 3.943068 3.391814 9 H 2.132632 1.089095 2.185685 3.478712 3.914906 10 C 3.684608 2.451663 1.358085 2.475373 3.769102 11 H 3.435281 3.916051 3.482819 2.181807 1.090300 12 H 2.181755 3.395527 3.954090 3.458634 2.137134 13 H 4.869667 4.647154 3.464337 2.149243 2.707182 14 O 4.900572 4.297833 3.087885 2.605718 3.594539 15 S 4.791457 3.983006 2.998439 3.180257 4.206962 16 O 4.656748 3.982388 3.485842 3.881723 4.590492 17 C 4.218667 3.770404 2.469823 1.366152 2.454701 18 H 4.921565 4.220040 2.776783 2.164540 3.455493 19 H 4.043529 2.701228 2.140096 3.467194 4.643238 6 7 8 9 10 6 C 0.000000 7 H 4.930346 0.000000 8 H 2.180688 5.565067 0.000000 9 H 3.439346 3.717627 2.491881 0.000000 10 C 4.221466 1.078379 4.582438 2.653562 0.000000 11 H 2.132892 4.925861 4.304272 5.004999 4.642174 12 H 1.087353 6.011933 2.460986 4.305908 5.306603 13 H 4.051802 3.704816 5.931368 5.593085 3.974868 14 O 4.602419 2.834137 5.916686 4.978058 3.067630 15 S 4.889916 2.679879 5.693873 4.396727 2.664068 16 O 4.935301 3.725042 5.367170 4.248657 3.352608 17 C 3.691084 2.680296 5.306744 4.643387 2.900369 18 H 4.610002 2.088843 6.004363 4.922342 2.694061 19 H 4.869356 1.796487 4.763776 2.447247 1.079094 11 12 13 14 15 11 H 0.000000 12 H 2.494804 0.000000 13 H 2.450639 4.772721 0.000000 14 O 3.860548 5.489537 2.379301 0.000000 15 S 4.745688 5.827258 3.697440 1.437815 0.000000 16 O 5.216389 5.766121 4.742205 2.627373 1.414548 17 C 2.655135 4.588707 1.083903 2.000000 3.059387 18 H 3.719126 5.566212 1.812976 2.142316 3.061611 19 H 5.589408 5.927460 5.048301 3.924950 3.187258 16 17 18 19 16 O 0.000000 17 C 4.138432 0.000000 18 H 4.341334 1.085395 0.000000 19 H 3.581125 3.977334 3.718791 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.612162 -1.038323 -0.367239 2 6 0 -1.621964 -1.380805 0.485596 3 6 0 -0.606522 -0.414210 0.918699 4 6 0 -0.720871 0.956080 0.403774 5 6 0 -1.797037 1.246375 -0.540521 6 6 0 -2.702060 0.308929 -0.900805 7 1 0 1.133472 -0.144972 2.163665 8 1 0 -3.368557 -1.756005 -0.683488 9 1 0 -1.541959 -2.389376 0.888724 10 6 0 0.445616 -0.817741 1.676699 11 1 0 -1.844339 2.261447 -0.935674 12 1 0 -3.512360 0.526419 -1.592505 13 1 0 0.242957 2.865952 0.197201 14 8 0 1.786325 1.120939 -0.286556 15 16 0 2.118316 -0.277489 -0.325165 16 8 0 1.946147 -1.305540 -1.281416 17 6 0 0.224205 1.900371 0.689286 18 1 0 0.905200 1.832871 1.531765 19 1 0 0.577512 -1.843772 1.983795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6062224 0.7701910 0.6827071 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 338.9492173953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281030271560E-02 A.U. after 22 cycles NFock= 21 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=9.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.68D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=1.13D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.79D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.53D-07 Max=4.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.00D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.00D-08 Max=1.83D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.96D-09 Max=3.61D-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 -- -1.18012 -1.10861 -1.08594 -1.01023 -0.98427 Alpha occ. eigenvalues -- -0.89825 -0.83808 -0.76710 -0.74922 -0.71302 Alpha occ. eigenvalues -- -0.62768 -0.60620 -0.58742 -0.56874 -0.54908 Alpha occ. eigenvalues -- -0.54102 -0.52171 -0.51805 -0.50604 -0.48978 Alpha occ. eigenvalues -- -0.47993 -0.45104 -0.44667 -0.43457 -0.42485 Alpha occ. eigenvalues -- -0.39415 -0.37670 -0.34861 -0.30517 Alpha virt. eigenvalues -- -0.02709 -0.01659 0.01467 0.03903 0.04701 Alpha virt. eigenvalues -- 0.09754 0.10549 0.14681 0.14936 0.16447 Alpha virt. eigenvalues -- 0.17513 0.19094 0.19676 0.20036 0.21377 Alpha virt. eigenvalues -- 0.21470 0.21848 0.22015 0.22151 0.22962 Alpha virt. eigenvalues -- 0.23074 0.23182 0.24075 0.28565 0.29524 Alpha virt. eigenvalues -- 0.29958 0.30786 0.33637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.074107 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.233351 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.829507 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143219 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.084252 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.207695 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.836485 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859135 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842994 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.504392 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858511 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849146 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.853138 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.600306 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.843871 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.576138 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.118187 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852476 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.833090 Mulliken charges: 1 1 C -0.074107 2 C -0.233351 3 C 0.170493 4 C -0.143219 5 C -0.084252 6 C -0.207695 7 H 0.163515 8 H 0.140865 9 H 0.157006 10 C -0.504392 11 H 0.141489 12 H 0.150854 13 H 0.146862 14 O -0.600306 15 S 1.156129 16 O -0.576138 17 C -0.118187 18 H 0.147524 19 H 0.166910 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.066757 2 C -0.076345 3 C 0.170493 4 C -0.143219 5 C 0.057237 6 C -0.056841 10 C -0.173966 14 O -0.600306 15 S 1.156129 16 O -0.576138 17 C 0.176200 APT charges: 1 1 C -0.074107 2 C -0.233351 3 C 0.170493 4 C -0.143219 5 C -0.084252 6 C -0.207695 7 H 0.163515 8 H 0.140865 9 H 0.157006 10 C -0.504392 11 H 0.141489 12 H 0.150854 13 H 0.146862 14 O -0.600306 15 S 1.156129 16 O -0.576138 17 C -0.118187 18 H 0.147524 19 H 0.166910 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.066757 2 C -0.076345 3 C 0.170493 4 C -0.143219 5 C 0.057237 6 C -0.056841 10 C -0.173966 14 O -0.600306 15 S 1.156129 16 O -0.576138 17 C 0.176200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5629 Y= 1.2738 Z= 1.7287 Tot= 2.2199 N-N= 3.389492173953D+02 E-N=-6.064905588171D+02 KE=-3.438901110419D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 89.971 5.177 117.744 23.659 4.529 55.812 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 0.000021187 -0.000003605 0.000013955 2 6 -0.000009864 0.000005084 -0.000002124 3 6 -0.000012347 0.000005255 -0.000017823 4 6 -0.000025111 0.000004290 -0.000008529 5 6 -0.000004420 0.000003329 -0.000004682 6 6 0.000012857 -0.000004953 0.000013432 7 1 0.000003895 0.000003132 0.000004215 8 1 0.000002748 -0.000001934 -0.000003440 9 1 -0.000000832 -0.000011992 -0.000000735 10 6 -0.002099212 0.000673375 0.002500373 11 1 0.000004272 0.000007903 -0.000008620 12 1 -0.000004426 0.000000068 0.000004359 13 1 -0.000003424 -0.000000285 -0.000002902 14 8 -0.008704783 -0.004322697 0.005440681 15 16 0.002110220 -0.000680979 -0.002515059 16 8 -0.000007966 -0.000014185 0.000012697 17 6 0.008705495 0.004331708 -0.005421257 18 1 0.000007273 0.000008748 -0.000003784 19 1 0.000004438 -0.000002261 -0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.008705495 RMS 0.002177867 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007471651 RMS 0.001820345 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05141 0.00480 0.00603 0.00832 0.01058 Eigenvalues --- 0.01479 0.01554 0.01676 0.01968 0.02088 Eigenvalues --- 0.02272 0.02319 0.02768 0.03019 0.03212 Eigenvalues --- 0.03459 0.04822 0.06382 0.07037 0.08315 Eigenvalues --- 0.08708 0.10023 0.10447 0.10911 0.10979 Eigenvalues --- 0.11074 0.11181 0.11232 0.14752 0.15010 Eigenvalues --- 0.16460 0.16674 0.21829 0.25395 0.26264 Eigenvalues --- 0.26542 0.26949 0.27233 0.27593 0.27994 Eigenvalues --- 0.28069 0.38302 0.39912 0.40655 0.43803 Eigenvalues --- 0.48763 0.54221 0.64902 0.69442 0.70671 Eigenvalues --- 0.74547 Eigenvectors required to have negative eigenvalues: R17 D19 D27 D17 D26 1 0.53722 -0.32421 0.28782 -0.23348 0.23309 A26 A28 D30 A22 A23 1 0.21698 -0.20638 0.19855 0.19545 0.18716 RFO step: Lambda0=2.177932426D-04 Lambda=-6.51281545D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.735 Iteration 1 RMS(Cart)= 0.10232719 RMS(Int)= 0.00741439 Iteration 2 RMS(Cart)= 0.01654382 RMS(Int)= 0.00044818 Iteration 3 RMS(Cart)= 0.00015844 RMS(Int)= 0.00044010 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00044010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55296 0.00023 0.00000 0.00056 0.00056 2.55352 R2 2.74360 0.00037 0.00000 0.00055 0.00055 2.74414 R3 2.05903 0.00000 0.00000 0.00058 0.00058 2.05961 R4 2.77282 -0.00013 0.00000 -0.00327 -0.00327 2.76954 R5 2.05809 0.00001 0.00000 0.00088 0.00088 2.05897 R6 2.77469 -0.00169 0.00000 0.00190 0.00190 2.77660 R7 2.56641 0.00002 0.00000 0.00810 0.00810 2.57451 R8 2.76062 -0.00019 0.00000 0.00525 0.00525 2.76587 R9 2.58165 -0.00141 0.00000 -0.01232 -0.01232 2.56934 R10 2.55475 0.00018 0.00000 -0.00148 -0.00148 2.55327 R11 2.06037 0.00000 0.00000 0.00017 0.00017 2.06054 R12 2.05480 0.00000 0.00000 0.00103 0.00103 2.05583 R13 2.03784 0.00000 0.00000 0.00618 0.00618 2.04402 R14 2.03919 0.00000 0.00000 0.00306 0.00306 2.04225 R15 2.04828 0.00000 0.00000 -0.00354 -0.00354 2.04474 R16 2.71708 0.00012 0.00000 0.00099 0.00099 2.71807 R17 3.77945 0.00747 0.00000 0.27101 0.27106 4.05052 R18 4.04839 0.00134 0.00000 0.05215 0.05199 4.10038 R19 2.67311 0.00002 0.00000 0.00935 0.00935 2.68246 R20 2.05110 -0.00067 0.00000 -0.00344 -0.00322 2.04788 A1 2.10904 0.00002 0.00000 0.00012 0.00012 2.10916 A2 2.12359 -0.00001 0.00000 -0.00039 -0.00038 2.12320 A3 2.05055 -0.00001 0.00000 0.00026 0.00026 2.05082 A4 2.12536 -0.00046 0.00000 -0.00041 -0.00042 2.12494 A5 2.12031 0.00023 0.00000 -0.00062 -0.00061 2.11970 A6 2.03751 0.00023 0.00000 0.00103 0.00103 2.03854 A7 2.04583 0.00034 0.00000 0.00257 0.00253 2.04836 A8 2.10035 0.00169 0.00000 0.00096 0.00093 2.10128 A9 2.13337 -0.00211 0.00000 -0.00465 -0.00467 2.12870 A10 2.05953 0.00064 0.00000 -0.00244 -0.00245 2.05708 A11 2.11519 -0.00364 0.00000 -0.00028 -0.00029 2.11490 A12 2.10290 0.00291 0.00000 0.00185 0.00184 2.10474 A13 2.12660 -0.00056 0.00000 -0.00039 -0.00040 2.12620 A14 2.03895 0.00028 0.00000 -0.00143 -0.00142 2.03752 A15 2.11759 0.00028 0.00000 0.00185 0.00185 2.11943 A16 2.09910 -0.00001 0.00000 0.00099 0.00099 2.10009 A17 2.05503 0.00001 0.00000 -0.00065 -0.00065 2.05438 A18 2.12904 0.00000 0.00000 -0.00035 -0.00035 2.12869 A19 2.16619 -0.00001 0.00000 -0.00615 -0.00686 2.15933 A20 2.13655 0.00000 0.00000 -0.00457 -0.00528 2.13127 A21 1.96786 0.00001 0.00000 0.00039 -0.00034 1.96752 A22 2.18034 -0.00553 0.00000 -0.06202 -0.06335 2.11698 A23 2.02748 -0.00366 0.00000 -0.03884 -0.03722 1.99026 A24 2.34188 0.00001 0.00000 -0.02484 -0.02484 2.31703 A25 2.13275 0.00033 0.00000 0.00723 0.00655 2.13929 A26 1.74059 -0.00540 0.00000 -0.05273 -0.05247 1.68811 A27 2.15708 0.00118 0.00000 0.01313 0.01090 2.16797 A28 1.68318 0.00552 0.00000 0.06257 0.06279 1.74597 A29 1.97897 -0.00099 0.00000 -0.00448 -0.00600 1.97297 D1 0.00945 0.00034 0.00000 0.00290 0.00290 0.01235 D2 -3.13682 0.00068 0.00000 0.00293 0.00293 -3.13389 D3 -3.13563 -0.00007 0.00000 0.00200 0.00200 -3.13362 D4 0.00129 0.00026 0.00000 0.00203 0.00203 0.00332 D5 -0.00940 -0.00028 0.00000 0.00356 0.00356 -0.00584 D6 3.12908 -0.00033 0.00000 0.00060 0.00061 3.12969 D7 3.13554 0.00012 0.00000 0.00443 0.00443 3.13997 D8 -0.00917 0.00007 0.00000 0.00147 0.00148 -0.00769 D9 0.01742 0.00022 0.00000 -0.01161 -0.01162 0.00579 D10 -3.03472 0.00140 0.00000 0.00245 0.00247 -3.03225 D11 -3.11971 -0.00010 0.00000 -0.01163 -0.01165 -3.13135 D12 0.11134 0.00108 0.00000 0.00243 0.00245 0.11379 D13 -0.04315 -0.00083 0.00000 0.01397 0.01397 -0.02917 D14 -3.07211 -0.00011 0.00000 0.02256 0.02255 -3.04956 D15 3.00718 -0.00182 0.00000 -0.00006 -0.00004 3.00713 D16 -0.02179 -0.00110 0.00000 0.00853 0.00853 -0.01325 D17 -2.95699 -0.00055 0.00000 0.06166 0.06160 -2.89539 D18 0.00238 -0.00055 0.00000 -0.01246 -0.01238 -0.00999 D19 0.27866 0.00055 0.00000 0.07605 0.07597 0.35463 D20 -3.04516 0.00055 0.00000 0.00193 0.00199 -3.04316 D21 0.04516 0.00091 0.00000 -0.00837 -0.00836 0.03680 D22 -3.10763 0.00059 0.00000 -0.00565 -0.00564 -3.11327 D23 3.07495 -0.00025 0.00000 -0.01703 -0.01702 3.05793 D24 -0.07784 -0.00057 0.00000 -0.01431 -0.01431 -0.09215 D25 2.97017 -0.00280 0.00000 -0.05106 -0.05112 2.91905 D26 1.15452 -0.00596 0.00000 -0.09384 -0.09374 1.06078 D27 -0.36501 0.00052 0.00000 0.05420 0.05414 -0.31086 D28 -0.05601 -0.00190 0.00000 -0.04198 -0.04203 -0.09804 D29 -1.87166 -0.00506 0.00000 -0.08476 -0.08465 -1.95632 D30 2.89200 0.00142 0.00000 0.06328 0.06323 2.95523 D31 -0.01879 -0.00035 0.00000 -0.00066 -0.00065 -0.01944 D32 3.12605 -0.00029 0.00000 0.00243 0.00243 3.12849 D33 3.13450 -0.00001 0.00000 -0.00347 -0.00347 3.13103 D34 -0.00384 0.00005 0.00000 -0.00039 -0.00039 -0.00423 D35 1.77464 0.00088 0.00000 0.01451 0.01464 1.78929 D36 2.36231 -0.00086 0.00000 -0.01542 -0.01555 2.34675 D37 -0.70612 0.00034 0.00000 0.00811 0.00661 -0.69951 D38 -2.87540 -0.00021 0.00000 -0.00388 -0.00309 -2.87849 Item Value Threshold Converged? Maximum Force 0.007472 0.000450 NO RMS Force 0.001820 0.000300 NO Maximum Displacement 0.328782 0.001800 NO RMS Displacement 0.101021 0.001200 NO Predicted change in Energy=-3.337444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.572538 -1.037015 0.403697 2 6 0 1.560066 -1.372606 -0.425879 3 6 0 0.578773 -0.385086 -0.883912 4 6 0 0.740100 0.996725 -0.411208 5 6 0 1.842114 1.280517 0.509255 6 6 0 2.717949 0.324100 0.888388 7 1 0 -1.135006 -0.090967 -2.163987 8 1 0 3.305670 -1.771172 0.737487 9 1 0 1.437514 -2.392254 -0.789804 10 6 0 -0.502115 -0.775529 -1.615550 11 1 0 1.928496 2.305922 0.869852 12 1 0 3.544935 0.535189 1.562968 13 1 0 -0.199520 2.914783 -0.207239 14 8 0 -1.839290 1.003909 0.275716 15 16 0 -2.039056 -0.418271 0.196201 16 8 0 -1.792733 -1.478439 1.107432 17 6 0 -0.183226 1.951895 -0.700559 18 1 0 -0.920554 1.867335 -1.490230 19 1 0 -0.668576 -1.807881 -1.888462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351265 0.000000 3 C 2.461310 1.465580 0.000000 4 C 2.856221 2.507246 1.469312 0.000000 5 C 2.432204 2.827204 2.512205 1.463633 0.000000 6 C 1.452138 2.438606 2.867065 2.460337 1.351134 7 H 4.608025 3.453553 2.159198 2.787711 4.229708 8 H 1.089900 2.135277 3.462099 3.944983 3.392180 9 H 2.132932 1.089562 2.185181 3.480646 3.916695 10 C 3.687712 2.454466 1.362372 2.476776 3.773265 11 H 3.436178 3.917426 3.484102 2.183437 1.090389 12 H 2.182039 3.396307 3.953764 3.460850 2.136686 13 H 4.865620 4.639574 3.457277 2.145563 2.711542 14 O 4.862713 4.206623 3.020112 2.669302 3.699160 15 S 4.657543 3.775105 2.832098 3.177242 4.248219 16 O 4.443612 3.688292 3.284039 3.853303 4.602365 17 C 4.212743 3.763883 2.464902 1.359634 2.452835 18 H 4.921779 4.217053 2.772905 2.163337 3.460438 19 H 4.043891 2.701011 2.142277 3.468785 4.646592 6 7 8 9 10 6 C 0.000000 7 H 4.933005 0.000000 8 H 2.181364 5.564282 0.000000 9 H 3.440119 3.715126 2.491660 0.000000 10 C 4.224653 1.081647 4.585554 2.656655 0.000000 11 H 2.133354 4.932981 4.305441 5.006834 4.645474 12 H 1.087899 6.015324 2.461294 4.306586 5.310327 13 H 4.052612 3.706553 5.927650 5.584256 3.961478 14 O 4.648219 2.765306 5.863865 4.838048 2.920843 15 S 4.864086 2.548513 5.539804 4.117689 2.402553 16 O 4.862445 3.613843 5.120182 3.856042 3.094254 17 C 3.686636 2.687153 5.301093 4.637499 2.894433 18 H 4.612819 2.082039 6.005199 4.918860 2.678718 19 H 4.870810 1.800352 4.763569 2.446254 1.080714 11 12 13 14 15 11 H 0.000000 12 H 2.495753 0.000000 13 H 2.461562 4.776719 0.000000 14 O 4.030440 5.555772 2.563890 0.000000 15 S 4.859682 5.827358 3.828304 1.438341 0.000000 16 O 5.312756 5.723016 4.854594 2.618391 1.419497 17 C 2.655352 4.585826 1.082028 2.143441 3.141015 18 H 3.725511 5.571106 1.806406 2.169826 3.052719 19 H 5.592536 5.929252 5.034887 3.736362 2.855705 16 17 18 19 16 O 0.000000 17 C 4.198397 0.000000 18 H 4.324667 1.083690 0.000000 19 H 3.216775 3.972732 3.705307 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.504749 -1.177048 -0.244958 2 6 0 -1.435820 -1.400504 0.550891 3 6 0 -0.497623 -0.330292 0.900685 4 6 0 -0.766472 1.007943 0.356880 5 6 0 -1.925680 1.168908 -0.522069 6 6 0 -2.757000 0.140777 -0.800307 7 1 0 1.252281 0.142883 2.073749 8 1 0 -3.205518 -1.972482 -0.498118 9 1 0 -1.233235 -2.386864 0.967062 10 6 0 0.638366 -0.610344 1.598651 11 1 0 -2.092409 2.163353 -0.937074 12 1 0 -3.626037 0.260690 -1.443673 13 1 0 0.041437 2.962262 -0.005552 14 8 0 1.772676 1.126048 -0.457949 15 16 0 2.064049 -0.274223 -0.305742 16 8 0 1.842013 -1.400984 -1.140058 17 6 0 0.108091 2.032147 0.543291 18 1 0 0.885227 2.040035 1.298526 19 1 0 0.881281 -1.612333 1.922616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6309949 0.8077282 0.6894891 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 340.5568761077 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: "H:\Year 3\Transition state labs\XyleneTsoptpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998844 0.040914 -0.016740 -0.018886 Ang= 5.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.554969187243E-02 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9998 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 0.000260813 0.000417453 0.000307492 2 6 -0.000459682 0.000320279 -0.000544969 3 6 0.003878667 0.001159679 0.000830016 4 6 0.001412730 -0.002178563 0.000661546 5 6 -0.000344909 0.000201387 -0.000613990 6 6 0.000150471 -0.000490418 0.000045393 7 1 0.000724862 0.000488587 -0.001639990 8 1 -0.000001066 -0.000025114 0.000010901 9 1 -0.000045399 -0.000056968 0.000068249 10 6 -0.002496752 -0.000960021 -0.000211853 11 1 0.000038675 0.000015699 -0.000054834 12 1 -0.000009973 -0.000000004 0.000002794 13 1 0.000531447 0.000699209 -0.000214937 14 8 -0.003448030 -0.000113233 0.002523876 15 16 -0.002720546 -0.001094005 0.000790748 16 8 0.000186290 -0.000861233 0.001204386 17 6 0.001648847 0.002905673 -0.001703241 18 1 0.000043933 0.000150770 -0.000414815 19 1 0.000649622 -0.000579179 -0.001046771 ------------------------------------------------------------------- Cartesian Forces: Max 0.003878667 RMS 0.001209093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008128457 RMS 0.001806338 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.06366 0.00473 0.00592 0.00831 0.01059 Eigenvalues --- 0.01478 0.01615 0.01713 0.02072 0.02105 Eigenvalues --- 0.02276 0.02335 0.02819 0.03033 0.03323 Eigenvalues --- 0.03464 0.04828 0.06616 0.07207 0.08365 Eigenvalues --- 0.08715 0.10309 0.10534 0.10937 0.11061 Eigenvalues --- 0.11158 0.11227 0.12821 0.14753 0.15088 Eigenvalues --- 0.16523 0.16702 0.21994 0.25381 0.26264 Eigenvalues --- 0.26546 0.26958 0.27223 0.27592 0.28003 Eigenvalues --- 0.28069 0.38433 0.39916 0.40717 0.43802 Eigenvalues --- 0.48860 0.54333 0.64902 0.69465 0.70704 Eigenvalues --- 0.74767 Eigenvectors required to have negative eigenvalues: R17 D27 D30 D19 A26 1 -0.72126 -0.29932 -0.22344 0.18712 -0.18476 R18 A28 A23 A22 D26 1 -0.17477 0.15724 -0.15447 -0.14868 -0.14589 RFO step: Lambda0=1.432387758D-03 Lambda=-1.01494770D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02502885 RMS(Int)= 0.00062555 Iteration 2 RMS(Cart)= 0.00074786 RMS(Int)= 0.00024491 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00024491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55352 0.00016 0.00000 0.00384 0.00383 2.55735 R2 2.74414 -0.00064 0.00000 -0.00512 -0.00513 2.73901 R3 2.05961 0.00002 0.00000 0.00033 0.00033 2.05994 R4 2.76954 -0.00037 0.00000 -0.00664 -0.00664 2.76291 R5 2.05897 0.00004 0.00000 -0.00016 -0.00016 2.05881 R6 2.77660 0.00035 0.00000 -0.01413 -0.01412 2.76247 R7 2.57451 0.00275 0.00000 0.01480 0.01480 2.58931 R8 2.76587 -0.00026 0.00000 -0.00765 -0.00764 2.75822 R9 2.56934 0.00327 0.00000 0.01576 0.01576 2.58510 R10 2.55327 0.00014 0.00000 0.00397 0.00397 2.55724 R11 2.06054 0.00000 0.00000 -0.00009 -0.00009 2.06045 R12 2.05583 -0.00001 0.00000 -0.00034 -0.00034 2.05549 R13 2.04402 0.00072 0.00000 0.00224 0.00224 2.04626 R14 2.04225 0.00072 0.00000 0.00173 0.00173 2.04399 R15 2.04474 0.00052 0.00000 0.00276 0.00276 2.04750 R16 2.71807 0.00217 0.00000 0.02181 0.02181 2.73988 R17 4.05052 0.00650 0.00000 -0.08619 -0.08623 3.96429 R18 4.10038 0.00112 0.00000 -0.01668 -0.01666 4.08372 R19 2.68246 0.00145 0.00000 0.00839 0.00839 2.69085 R20 2.04788 0.00019 0.00000 0.00203 0.00205 2.04992 A1 2.10916 -0.00013 0.00000 -0.00001 -0.00003 2.10913 A2 2.12320 0.00005 0.00000 -0.00193 -0.00193 2.12128 A3 2.05082 0.00008 0.00000 0.00194 0.00195 2.05277 A4 2.12494 0.00028 0.00000 -0.00251 -0.00252 2.12242 A5 2.11970 -0.00016 0.00000 -0.00068 -0.00068 2.11902 A6 2.03854 -0.00013 0.00000 0.00319 0.00319 2.04173 A7 2.04836 -0.00005 0.00000 0.00238 0.00234 2.05070 A8 2.10128 -0.00096 0.00000 0.00239 0.00234 2.10362 A9 2.12870 0.00110 0.00000 -0.00635 -0.00639 2.12231 A10 2.05708 -0.00039 0.00000 0.00436 0.00435 2.06143 A11 2.11490 0.00304 0.00000 -0.00662 -0.00663 2.10827 A12 2.10474 -0.00254 0.00000 0.00116 0.00114 2.10589 A13 2.12620 0.00044 0.00000 -0.00241 -0.00241 2.12379 A14 2.03752 -0.00022 0.00000 0.00356 0.00356 2.04108 A15 2.11943 -0.00022 0.00000 -0.00116 -0.00116 2.11828 A16 2.10009 -0.00013 0.00000 -0.00158 -0.00159 2.09850 A17 2.05438 0.00007 0.00000 0.00259 0.00259 2.05698 A18 2.12869 0.00006 0.00000 -0.00101 -0.00101 2.12769 A19 2.15933 -0.00041 0.00000 -0.00885 -0.00999 2.14934 A20 2.13127 -0.00025 0.00000 -0.00879 -0.00993 2.12134 A21 1.96752 0.00016 0.00000 -0.00079 -0.00199 1.96553 A22 2.11698 0.00543 0.00000 -0.00702 -0.00707 2.10991 A23 1.99026 0.00383 0.00000 -0.01230 -0.01221 1.97804 A24 2.31703 -0.00082 0.00000 -0.03084 -0.03084 2.28619 A25 2.13929 -0.00057 0.00000 -0.00468 -0.00517 2.13412 A26 1.68811 0.00813 0.00000 0.01414 0.01423 1.70235 A27 2.16797 -0.00072 0.00000 -0.00419 -0.00481 2.16317 A28 1.74597 -0.00496 0.00000 0.01030 0.01036 1.75633 A29 1.97297 0.00114 0.00000 0.00442 0.00382 1.97678 D1 0.01235 -0.00035 0.00000 0.00319 0.00320 0.01555 D2 -3.13389 -0.00065 0.00000 0.00349 0.00351 -3.13038 D3 -3.13362 0.00007 0.00000 0.00251 0.00250 -3.13113 D4 0.00332 -0.00023 0.00000 0.00281 0.00281 0.00613 D5 -0.00584 0.00031 0.00000 0.00515 0.00513 -0.00071 D6 3.12969 0.00036 0.00000 0.00378 0.00376 3.13345 D7 3.13997 -0.00009 0.00000 0.00582 0.00581 -3.13741 D8 -0.00769 -0.00005 0.00000 0.00444 0.00444 -0.00326 D9 0.00579 -0.00029 0.00000 -0.01247 -0.01247 -0.00668 D10 -3.03225 -0.00135 0.00000 0.00472 0.00478 -3.02747 D11 -3.13135 -0.00001 0.00000 -0.01275 -0.01276 3.13907 D12 0.11379 -0.00107 0.00000 0.00445 0.00449 0.11828 D13 -0.02917 0.00095 0.00000 0.01344 0.01345 -0.01572 D14 -3.04956 0.00014 0.00000 0.02359 0.02359 -3.02597 D15 3.00713 0.00190 0.00000 -0.00348 -0.00344 3.00370 D16 -0.01325 0.00109 0.00000 0.00667 0.00670 -0.00655 D17 -2.89539 0.00197 0.00000 0.07353 0.07338 -2.82200 D18 -0.00999 -0.00048 0.00000 -0.01920 -0.01902 -0.02901 D19 0.35463 0.00094 0.00000 0.09097 0.09080 0.44542 D20 -3.04316 -0.00152 0.00000 -0.00175 -0.00161 -3.04477 D21 0.03680 -0.00102 0.00000 -0.00595 -0.00592 0.03088 D22 -3.11327 -0.00067 0.00000 -0.00710 -0.00709 -3.12037 D23 3.05793 0.00019 0.00000 -0.01661 -0.01661 3.04132 D24 -0.09215 0.00054 0.00000 -0.01776 -0.01778 -0.10993 D25 2.91905 0.00317 0.00000 -0.00480 -0.00484 2.91422 D26 1.06078 0.00373 0.00000 -0.02589 -0.02589 1.03489 D27 -0.31086 0.00111 0.00000 -0.07111 -0.07103 -0.38189 D28 -0.09804 0.00217 0.00000 0.00543 0.00536 -0.09268 D29 -1.95632 0.00274 0.00000 -0.01566 -0.01569 -1.97201 D30 2.95523 0.00012 0.00000 -0.06087 -0.06083 2.89440 D31 -0.01944 0.00038 0.00000 -0.00347 -0.00349 -0.02293 D32 3.12849 0.00034 0.00000 -0.00205 -0.00207 3.12642 D33 3.13103 0.00002 0.00000 -0.00228 -0.00229 3.12875 D34 -0.00423 -0.00003 0.00000 -0.00086 -0.00087 -0.00510 D35 1.78929 -0.00005 0.00000 -0.00348 -0.00339 1.78590 D36 2.34675 0.00042 0.00000 -0.00004 -0.00014 2.34662 D37 -0.69951 0.00030 0.00000 -0.00098 -0.00109 -0.70060 D38 -2.87849 -0.00020 0.00000 -0.00302 -0.00294 -2.88143 Item Value Threshold Converged? Maximum Force 0.008128 0.000450 NO RMS Force 0.001806 0.000300 NO Maximum Displacement 0.086247 0.001800 NO RMS Displacement 0.024960 0.001200 NO Predicted change in Energy= 2.170204D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.568653 -1.036056 0.408300 2 6 0 1.546636 -1.372661 -0.412419 3 6 0 0.573882 -0.382064 -0.870796 4 6 0 0.738805 0.992819 -0.402321 5 6 0 1.845811 1.282516 0.503777 6 6 0 2.724964 0.325290 0.880670 7 1 0 -1.111767 -0.082534 -2.190441 8 1 0 3.298880 -1.773547 0.741675 9 1 0 1.414412 -2.395099 -0.764692 10 6 0 -0.526055 -0.768121 -1.590908 11 1 0 1.938951 2.309683 0.857464 12 1 0 3.559267 0.540224 1.544656 13 1 0 -0.218560 2.906472 -0.179475 14 8 0 -1.828472 1.000830 0.256503 15 16 0 -2.017926 -0.432711 0.150561 16 8 0 -1.749942 -1.481156 1.076058 17 6 0 -0.204475 1.944492 -0.677814 18 1 0 -0.913997 1.875142 -1.495433 19 1 0 -0.690989 -1.802366 -1.861202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353293 0.000000 3 C 2.458232 1.462067 0.000000 4 C 2.849874 2.499637 1.461838 0.000000 5 C 2.430513 2.824692 2.505609 1.459589 0.000000 6 C 1.449424 2.437945 2.862715 2.456927 1.353233 7 H 4.605231 3.448607 2.161619 2.788973 4.227226 8 H 1.090075 2.136119 3.458598 3.938970 3.392274 9 H 2.134287 1.089476 2.184045 3.473577 3.914073 10 C 3.694028 2.459747 1.370206 2.472553 3.770751 11 H 3.433984 3.914865 3.477902 2.182096 1.090341 12 H 2.181119 3.397051 3.949373 3.456959 2.137840 13 H 4.863904 4.634777 3.452588 2.151344 2.713981 14 O 4.848366 4.179984 2.992408 2.650476 3.693351 15 S 4.633267 3.729149 2.786253 3.152361 4.242078 16 O 4.392525 3.618669 3.224656 3.807889 4.571086 17 C 4.213496 3.760362 2.460883 1.367975 2.457242 18 H 4.922208 4.216142 2.774696 2.169134 3.458986 19 H 4.045138 2.700108 2.144309 3.462037 4.641656 6 7 8 9 10 6 C 0.000000 7 H 4.931384 0.000000 8 H 2.180325 5.559733 0.000000 9 H 3.438791 3.709757 2.491323 0.000000 10 C 4.227691 1.082833 4.591509 2.663664 0.000000 11 H 2.134519 4.931461 4.305297 5.004149 4.641515 12 H 1.087720 6.013097 2.462949 4.306926 5.313510 13 H 4.055951 3.711598 5.926507 5.578148 3.948333 14 O 4.645397 2.770357 5.849982 4.805358 2.870262 15 S 4.858254 2.534569 5.515041 4.058275 2.317518 16 O 4.829722 3.610184 5.068324 3.773167 3.019773 17 C 3.692194 2.687016 5.302099 4.632536 2.880177 18 H 4.614103 2.086778 6.005491 4.918376 2.673285 19 H 4.869653 1.800910 4.763912 2.446708 1.081631 11 12 13 14 15 11 H 0.000000 12 H 2.495725 0.000000 13 H 2.467033 4.779512 0.000000 14 O 4.033327 5.558707 2.532463 0.000000 15 S 4.865934 5.830539 3.807465 1.449881 0.000000 16 O 5.293976 5.700286 4.813811 2.614974 1.423937 17 C 2.661713 4.590980 1.083488 2.097811 3.102564 18 H 3.723475 5.570838 1.810806 2.161010 3.042062 19 H 5.587189 5.928936 5.022405 3.692756 2.771986 16 17 18 19 16 O 0.000000 17 C 4.147240 0.000000 18 H 4.310001 1.084773 0.000000 19 H 3.138799 3.959299 3.702375 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.499375 -1.175444 -0.225456 2 6 0 -1.409923 -1.401049 0.544998 3 6 0 -0.476570 -0.328314 0.885189 4 6 0 -0.757378 1.004338 0.354008 5 6 0 -1.933668 1.173071 -0.493500 6 6 0 -2.770975 0.144014 -0.760334 7 1 0 1.263489 0.149275 2.075441 8 1 0 -3.199766 -1.973990 -0.470484 9 1 0 -1.191322 -2.391276 0.943275 10 6 0 0.687553 -0.604361 1.553082 11 1 0 -2.113728 2.170292 -0.895955 12 1 0 -3.656129 0.268898 -1.380045 13 1 0 0.060133 2.956118 -0.033948 14 8 0 1.759333 1.129172 -0.467946 15 16 0 2.046308 -0.281632 -0.296384 16 8 0 1.790296 -1.396661 -1.144184 17 6 0 0.137999 2.025818 0.515983 18 1 0 0.898869 2.047428 1.288862 19 1 0 0.934512 -1.609164 1.868212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6546651 0.8199846 0.6947308 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 341.5234711968 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: "H:\Year 3\Transition state labs\XyleneTsoptpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000002 -0.005118 0.000619 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.529160123847E-02 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9998 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 0.000432353 0.000532954 0.000471273 2 6 -0.000670991 0.000497774 -0.000871608 3 6 0.004916292 0.001569809 0.001869902 4 6 -0.000023578 -0.001246185 0.000190086 5 6 -0.000233622 0.000171532 -0.000254146 6 6 0.000086610 -0.000569782 -0.000092621 7 1 0.000431256 0.000373208 -0.001248695 8 1 -0.000004904 -0.000028738 0.000031175 9 1 -0.000036890 -0.000068147 0.000057465 10 6 -0.003920365 -0.001428736 -0.000033107 11 1 0.000013596 0.000023019 -0.000019751 12 1 0.000023619 0.000007212 0.000021762 13 1 -0.000179157 -0.000298847 0.000291239 14 8 0.000275896 0.001254112 0.000221884 15 16 -0.002351606 -0.000240206 -0.000060195 16 8 0.000288095 -0.001078489 0.001250781 17 6 0.000467727 0.001204687 -0.000761239 18 1 -0.000093036 0.000036648 0.000128535 19 1 0.000578701 -0.000711824 -0.001192738 ------------------------------------------------------------------- Cartesian Forces: Max 0.004916292 RMS 0.001096378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005377497 RMS 0.001263953 Search for a saddle point. Step number 3 out of a maximum of 97 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 --- -0.04382 0.00272 0.00522 0.00826 0.00898 Eigenvalues --- 0.01063 0.01490 0.01717 0.01949 0.02127 Eigenvalues --- 0.02275 0.02314 0.02788 0.03026 0.03206 Eigenvalues --- 0.03561 0.04893 0.06588 0.07226 0.08386 Eigenvalues --- 0.08731 0.10316 0.10541 0.10935 0.11031 Eigenvalues --- 0.11160 0.11217 0.12835 0.14753 0.15080 Eigenvalues --- 0.16509 0.16707 0.22070 0.25406 0.26264 Eigenvalues --- 0.26552 0.26959 0.27231 0.27593 0.28005 Eigenvalues --- 0.28069 0.38412 0.39915 0.40739 0.43796 Eigenvalues --- 0.48847 0.54351 0.64901 0.69471 0.70725 Eigenvalues --- 0.74850 Eigenvectors required to have negative eigenvalues: R17 D27 R18 D30 A26 1 -0.80948 -0.26580 -0.20539 -0.20492 -0.14510 D15 R16 A23 D13 R9 1 -0.13004 0.12762 -0.10777 -0.09203 0.09185 RFO step: Lambda0=2.575222945D-04 Lambda=-1.31855883D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08265654 RMS(Int)= 0.00445303 Iteration 2 RMS(Cart)= 0.00509455 RMS(Int)= 0.00171900 Iteration 3 RMS(Cart)= 0.00004969 RMS(Int)= 0.00171840 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00171840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55735 0.00034 0.00000 0.00594 0.00599 2.56335 R2 2.73901 -0.00076 0.00000 -0.00751 -0.00742 2.73159 R3 2.05994 0.00003 0.00000 0.00039 0.00039 2.06033 R4 2.76291 -0.00060 0.00000 -0.01124 -0.01127 2.75163 R5 2.05881 0.00005 0.00000 0.00076 0.00076 2.05958 R6 2.76247 0.00016 0.00000 -0.01737 -0.01745 2.74502 R7 2.58931 0.00413 0.00000 0.02893 0.02893 2.61824 R8 2.75822 0.00002 0.00000 -0.00272 -0.00277 2.75545 R9 2.58510 0.00149 0.00000 0.01129 0.01129 2.59639 R10 2.55724 0.00010 0.00000 0.00397 0.00400 2.56124 R11 2.06045 0.00002 0.00000 -0.00001 -0.00001 2.06044 R12 2.05549 0.00003 0.00000 0.00038 0.00038 2.05588 R13 2.04626 0.00069 0.00000 0.00508 0.00508 2.05134 R14 2.04399 0.00089 0.00000 0.00708 0.00708 2.05107 R15 2.04750 -0.00013 0.00000 0.00025 0.00025 2.04774 R16 2.73988 0.00149 0.00000 0.02021 0.02021 2.76009 R17 3.96429 0.00210 0.00000 -0.03662 -0.03670 3.92758 R18 4.08372 -0.00015 0.00000 -0.03089 -0.03078 4.05294 R19 2.69085 0.00166 0.00000 0.01634 0.01634 2.70719 R20 2.04992 0.00016 0.00000 -0.00016 -0.00022 2.04970 A1 2.10913 -0.00017 0.00000 -0.00180 -0.00197 2.10716 A2 2.12128 0.00008 0.00000 -0.00239 -0.00231 2.11897 A3 2.05277 0.00009 0.00000 0.00419 0.00427 2.05704 A4 2.12242 0.00030 0.00000 -0.00095 -0.00125 2.12117 A5 2.11902 -0.00017 0.00000 -0.00390 -0.00376 2.11526 A6 2.04173 -0.00013 0.00000 0.00488 0.00501 2.04674 A7 2.05070 0.00006 0.00000 0.00503 0.00426 2.05496 A8 2.10362 -0.00110 0.00000 -0.00549 -0.00558 2.09804 A9 2.12231 0.00111 0.00000 -0.00453 -0.00464 2.11767 A10 2.06143 -0.00048 0.00000 0.00098 0.00047 2.06189 A11 2.10827 0.00284 0.00000 0.01370 0.01387 2.12214 A12 2.10589 -0.00228 0.00000 -0.01215 -0.01201 2.09387 A13 2.12379 0.00042 0.00000 -0.00065 -0.00099 2.12279 A14 2.04108 -0.00021 0.00000 0.00306 0.00320 2.04428 A15 2.11828 -0.00021 0.00000 -0.00251 -0.00236 2.11591 A16 2.09850 -0.00011 0.00000 -0.00182 -0.00200 2.09649 A17 2.05698 0.00006 0.00000 0.00379 0.00387 2.06085 A18 2.12769 0.00005 0.00000 -0.00194 -0.00185 2.12584 A19 2.14934 -0.00039 0.00000 -0.03692 -0.04526 2.10408 A20 2.12134 -0.00021 0.00000 -0.02364 -0.03201 2.08933 A21 1.96553 0.00003 0.00000 -0.00875 -0.01854 1.94699 A22 2.10991 0.00411 0.00000 0.03721 0.03718 2.14709 A23 1.97804 0.00276 0.00000 0.02239 0.02240 2.00044 A24 2.28619 -0.00054 0.00000 -0.05718 -0.05718 2.22901 A25 2.13412 -0.00070 0.00000 -0.00960 -0.00943 2.12469 A26 1.70235 0.00538 0.00000 0.05627 0.05651 1.75886 A27 2.16317 -0.00031 0.00000 -0.00284 -0.00308 2.16009 A28 1.75633 -0.00378 0.00000 -0.03843 -0.03828 1.71805 A29 1.97678 0.00086 0.00000 0.00917 0.00893 1.98572 D1 0.01555 -0.00025 0.00000 0.00198 0.00189 0.01744 D2 -3.13038 -0.00030 0.00000 0.01111 0.01102 -3.11936 D3 -3.13113 -0.00003 0.00000 0.00135 0.00127 -3.12986 D4 0.00613 -0.00009 0.00000 0.01048 0.01040 0.01653 D5 -0.00071 0.00013 0.00000 0.02876 0.02868 0.02797 D6 3.13345 0.00021 0.00000 0.03300 0.03295 -3.11679 D7 -3.13741 -0.00007 0.00000 0.02939 0.02930 -3.10811 D8 -0.00326 0.00001 0.00000 0.03363 0.03357 0.03031 D9 -0.00668 -0.00002 0.00000 -0.05329 -0.05336 -0.06004 D10 -3.02747 -0.00065 0.00000 -0.00706 -0.00707 -3.03454 D11 3.13907 0.00004 0.00000 -0.06201 -0.06213 3.07694 D12 0.11828 -0.00060 0.00000 -0.01579 -0.01584 0.10244 D13 -0.01572 0.00039 0.00000 0.07365 0.07374 0.05801 D14 -3.02597 -0.00013 0.00000 0.05281 0.05273 -2.97324 D15 3.00370 0.00087 0.00000 0.02684 0.02684 3.03054 D16 -0.00655 0.00035 0.00000 0.00600 0.00583 -0.00072 D17 -2.82200 0.00129 0.00000 0.17781 0.17566 -2.64634 D18 -0.02901 -0.00077 0.00000 -0.07317 -0.07090 -0.09992 D19 0.44542 0.00071 0.00000 0.22529 0.22303 0.66845 D20 -3.04477 -0.00134 0.00000 -0.02569 -0.02354 -3.06832 D21 0.03088 -0.00051 0.00000 -0.04653 -0.04646 -0.01558 D22 -3.12037 -0.00039 0.00000 -0.05789 -0.05786 3.10496 D23 3.04132 0.00040 0.00000 -0.02370 -0.02379 3.01753 D24 -0.10993 0.00052 0.00000 -0.03506 -0.03519 -0.14512 D25 2.91422 0.00152 0.00000 -0.06458 -0.06462 2.84959 D26 1.03489 0.00261 0.00000 -0.05369 -0.05379 0.98110 D27 -0.38189 0.00032 0.00000 -0.09142 -0.09134 -0.47323 D28 -0.09268 0.00084 0.00000 -0.08699 -0.08700 -0.17968 D29 -1.97201 0.00194 0.00000 -0.07611 -0.07616 -2.04817 D30 2.89440 -0.00035 0.00000 -0.11384 -0.11371 2.78069 D31 -0.02293 0.00025 0.00000 -0.00521 -0.00525 -0.02818 D32 3.12642 0.00017 0.00000 -0.00965 -0.00971 3.11670 D33 3.12875 0.00013 0.00000 0.00662 0.00659 3.13533 D34 -0.00510 0.00004 0.00000 0.00218 0.00213 -0.00297 D35 1.78590 -0.00018 0.00000 0.00874 0.00862 1.79452 D36 2.34662 0.00038 0.00000 0.01832 0.01844 2.36506 D37 -0.70060 -0.00044 0.00000 -0.00478 -0.00519 -0.70578 D38 -2.88143 -0.00033 0.00000 -0.00146 -0.00109 -2.88252 Item Value Threshold Converged? Maximum Force 0.005377 0.000450 NO RMS Force 0.001264 0.000300 NO Maximum Displacement 0.388549 0.001800 NO RMS Displacement 0.084213 0.001200 NO Predicted change in Energy=-6.487230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.600407 -1.026087 0.403471 2 6 0 1.556319 -1.371523 -0.390602 3 6 0 0.593007 -0.383217 -0.854833 4 6 0 0.740351 0.980786 -0.377511 5 6 0 1.882074 1.291593 0.474539 6 6 0 2.779294 0.341841 0.835013 7 1 0 -0.996315 -0.118397 -2.279996 8 1 0 3.326615 -1.765936 0.741041 9 1 0 1.402596 -2.404111 -0.703607 10 6 0 -0.531833 -0.782883 -1.558146 11 1 0 1.996138 2.327631 0.794615 12 1 0 3.644572 0.575206 1.451788 13 1 0 -0.259248 2.855571 -0.039531 14 8 0 -1.886044 1.002928 0.236282 15 16 0 -2.162114 -0.423302 0.084831 16 8 0 -1.955553 -1.463040 1.048459 17 6 0 -0.226401 1.930641 -0.603141 18 1 0 -0.909433 1.907360 -1.445403 19 1 0 -0.646352 -1.823906 -1.843105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356466 0.000000 3 C 2.454845 1.456100 0.000000 4 C 2.845572 2.489846 1.452602 0.000000 5 C 2.427487 2.819002 2.496780 1.458123 0.000000 6 C 1.445496 2.435861 2.856771 2.456778 1.355350 7 H 4.578352 3.414100 2.151085 2.800654 4.226188 8 H 1.090279 2.137785 3.454177 3.935022 3.392080 9 H 2.135257 1.089881 2.182273 3.464453 3.908472 10 C 3.703784 2.463744 1.385513 2.474445 3.776534 11 H 3.430097 3.909211 3.469605 2.182859 1.090337 12 H 2.180227 3.397787 3.943491 3.456202 2.138837 13 H 4.841607 4.613878 3.446855 2.151337 2.701029 14 O 4.926774 4.228578 3.042635 2.697255 3.786662 15 S 4.811079 3.866769 2.911231 3.257227 4.410010 16 O 4.622089 3.796382 3.359122 3.908142 4.758652 17 C 4.212642 3.758664 2.467533 1.373952 2.452640 18 H 4.933804 4.235990 2.802292 2.172722 3.443524 19 H 4.028034 2.676971 2.142026 3.455026 4.633653 6 7 8 9 10 6 C 0.000000 7 H 4.916333 0.000000 8 H 2.179705 5.525285 0.000000 9 H 3.435535 3.669369 2.489202 0.000000 10 C 4.237426 1.085520 4.597855 2.664701 0.000000 11 H 2.135024 4.938731 4.304687 4.998634 4.647733 12 H 1.087923 5.995426 2.467226 4.306799 5.324140 13 H 4.039358 3.795714 5.901359 5.555806 3.952069 14 O 4.749832 2.894934 5.923952 4.827677 2.871060 15 S 5.056257 2.654140 5.688534 4.153600 2.342325 16 O 5.071680 3.715753 5.299769 3.902885 3.046963 17 C 3.691447 2.757384 5.300512 4.631825 2.892842 18 H 4.610624 2.192666 6.018118 4.948183 2.718952 19 H 4.857760 1.795024 4.739793 2.415218 1.085378 11 12 13 14 15 11 H 0.000000 12 H 2.494034 0.000000 13 H 2.461968 4.760663 0.000000 14 O 4.139796 5.678743 2.480892 0.000000 15 S 5.036118 6.048404 3.793069 1.460577 0.000000 16 O 5.481741 5.973150 4.765667 2.597203 1.432585 17 C 2.655373 4.587414 1.083620 2.078388 3.124314 18 H 3.692784 5.559434 1.816128 2.144721 3.056601 19 H 5.583510 5.918115 5.029934 3.721785 2.824210 16 17 18 19 16 O 0.000000 17 C 4.151484 0.000000 18 H 4.321262 1.084656 0.000000 19 H 3.194586 3.976241 3.761612 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.558610 -1.186699 -0.278145 2 6 0 -1.451607 -1.433337 0.465974 3 6 0 -0.538476 -0.365965 0.849560 4 6 0 -0.808675 0.969009 0.344696 5 6 0 -2.013519 1.172475 -0.450963 6 6 0 -2.858071 0.151376 -0.735677 7 1 0 1.101311 0.053560 2.177064 8 1 0 -3.246702 -1.985787 -0.555083 9 1 0 -1.207621 -2.442466 0.797588 10 6 0 0.648022 -0.663780 1.500081 11 1 0 -2.218629 2.187617 -0.791920 12 1 0 -3.769487 0.304286 -1.309711 13 1 0 0.034178 2.898178 -0.098198 14 8 0 1.772927 1.156910 -0.413727 15 16 0 2.158461 -0.241059 -0.239565 16 8 0 1.976160 -1.321831 -1.162061 17 6 0 0.097944 1.990962 0.490975 18 1 0 0.824749 2.041623 1.294509 19 1 0 0.852073 -1.684938 1.806096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7018194 0.7728085 0.6576310 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 339.4279552505 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: "H:\Year 3\Transition state labs\XyleneTsoptpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999836 -0.014181 0.008568 -0.007342 Ang= -2.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322960325326E-02 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000585925 -0.000849351 -0.000560003 2 6 0.001516345 -0.000737266 0.001439474 3 6 -0.010900943 -0.002179346 0.002327994 4 6 0.001366166 0.002104725 0.000193232 5 6 -0.000200635 -0.000616843 0.001065958 6 6 0.000246372 0.000853257 -0.000152843 7 1 -0.004772733 -0.000095562 0.005503026 8 1 0.000066385 0.000108925 -0.000046037 9 1 0.000194454 0.000179581 -0.000411688 10 6 0.007477195 0.001040999 -0.003930616 11 1 -0.000315217 -0.000124249 0.000400021 12 1 -0.000121485 -0.000099791 0.000098529 13 1 -0.000012176 0.000439507 -0.000377212 14 8 0.002110989 0.000665286 -0.002439599 15 16 0.010362898 -0.000727898 -0.002088984 16 8 -0.000669929 0.001762894 -0.003503731 17 6 -0.002212044 -0.001981750 -0.000496387 18 1 -0.000852116 -0.000693127 0.000619336 19 1 -0.002697602 0.000950008 0.002359531 ------------------------------------------------------------------- Cartesian Forces: Max 0.010900943 RMS 0.002758662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.028148941 RMS 0.005752947 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.10636 0.00439 0.00536 0.00839 0.01063 Eigenvalues --- 0.01322 0.01498 0.01714 0.02042 0.02184 Eigenvalues --- 0.02293 0.02312 0.02781 0.03024 0.03175 Eigenvalues --- 0.03581 0.04910 0.06722 0.07272 0.08388 Eigenvalues --- 0.08741 0.10341 0.10542 0.10939 0.11081 Eigenvalues --- 0.11161 0.11231 0.14727 0.14784 0.15836 Eigenvalues --- 0.16569 0.18796 0.23667 0.25645 0.26261 Eigenvalues --- 0.26602 0.27058 0.27247 0.27595 0.28066 Eigenvalues --- 0.28102 0.38770 0.39909 0.41029 0.43784 Eigenvalues --- 0.49055 0.54690 0.64887 0.69507 0.70773 Eigenvalues --- 0.75174 Eigenvectors required to have negative eigenvalues: R17 D19 D27 D30 D17 1 -0.61664 0.29406 -0.29033 -0.26812 0.19551 A26 D26 R18 D25 D29 1 -0.18124 -0.17955 -0.16385 -0.15896 -0.15734 RFO step: Lambda0=4.655540711D-03 Lambda=-8.74396634D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06299991 RMS(Int)= 0.00207011 Iteration 2 RMS(Cart)= 0.00251311 RMS(Int)= 0.00090556 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00090555 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56335 0.00019 0.00000 -0.00408 -0.00406 2.55929 R2 2.73159 0.00187 0.00000 0.00540 0.00543 2.73702 R3 2.06033 -0.00004 0.00000 -0.00023 -0.00023 2.06010 R4 2.75163 0.00114 0.00000 0.00762 0.00761 2.75924 R5 2.05958 -0.00008 0.00000 -0.00031 -0.00031 2.05927 R6 2.74502 -0.00164 0.00000 0.01353 0.01350 2.75852 R7 2.61824 -0.00255 0.00000 -0.01782 -0.01782 2.60042 R8 2.75545 -0.00055 0.00000 0.00275 0.00274 2.75819 R9 2.59639 -0.00515 0.00000 -0.01037 -0.01037 2.58602 R10 2.56124 0.00032 0.00000 -0.00307 -0.00306 2.55818 R11 2.06044 -0.00003 0.00000 0.00001 0.00001 2.06044 R12 2.05588 -0.00006 0.00000 -0.00010 -0.00010 2.05578 R13 2.05134 -0.00168 0.00000 -0.00294 -0.00294 2.04839 R14 2.05107 -0.00125 0.00000 -0.00360 -0.00360 2.04747 R15 2.04774 0.00018 0.00000 -0.00076 -0.00076 2.04698 R16 2.76009 -0.00226 0.00000 -0.01544 -0.01544 2.74465 R17 3.92758 -0.01278 0.00000 0.06841 0.06831 3.99590 R18 4.05294 -0.00022 0.00000 0.03021 0.03032 4.08326 R19 2.70719 -0.00373 0.00000 -0.01090 -0.01090 2.69630 R20 2.04970 -0.00073 0.00000 -0.00020 -0.00024 2.04947 A1 2.10716 0.00058 0.00000 0.00150 0.00144 2.10860 A2 2.11897 -0.00020 0.00000 0.00168 0.00171 2.12068 A3 2.05704 -0.00038 0.00000 -0.00318 -0.00315 2.05389 A4 2.12117 -0.00097 0.00000 0.00133 0.00123 2.12240 A5 2.11526 0.00058 0.00000 0.00225 0.00229 2.11755 A6 2.04674 0.00039 0.00000 -0.00356 -0.00351 2.04323 A7 2.05496 -0.00049 0.00000 -0.00285 -0.00317 2.05179 A8 2.09804 0.00388 0.00000 0.00303 0.00294 2.10097 A9 2.11767 -0.00371 0.00000 0.00488 0.00478 2.12245 A10 2.06189 0.00270 0.00000 -0.00008 -0.00024 2.06165 A11 2.12214 -0.01388 0.00000 -0.01013 -0.01005 2.11209 A12 2.09387 0.01093 0.00000 0.00996 0.01004 2.10392 A13 2.12279 -0.00189 0.00000 0.00075 0.00062 2.12341 A14 2.04428 0.00091 0.00000 -0.00278 -0.00272 2.04156 A15 2.11591 0.00096 0.00000 0.00214 0.00220 2.11811 A16 2.09649 0.00019 0.00000 0.00168 0.00161 2.09810 A17 2.06085 -0.00015 0.00000 -0.00303 -0.00299 2.05786 A18 2.12584 -0.00003 0.00000 0.00134 0.00138 2.12722 A19 2.10408 0.00379 0.00000 0.04098 0.03636 2.14045 A20 2.08933 0.00227 0.00000 0.03050 0.02587 2.11520 A21 1.94699 -0.00103 0.00000 0.01596 0.01096 1.95796 A22 2.14709 -0.02010 0.00000 -0.03324 -0.03341 2.11368 A23 2.00044 -0.01335 0.00000 -0.01646 -0.01629 1.98415 A24 2.22901 0.00360 0.00000 0.04279 0.04279 2.27180 A25 2.12469 0.00341 0.00000 0.00936 0.00929 2.13398 A26 1.75886 -0.02815 0.00000 -0.05265 -0.05239 1.70647 A27 2.16009 0.00209 0.00000 0.00494 0.00446 2.16454 A28 1.71805 0.01784 0.00000 0.02982 0.02996 1.74801 A29 1.98572 -0.00435 0.00000 -0.00737 -0.00777 1.97794 D1 0.01744 0.00094 0.00000 -0.00288 -0.00292 0.01452 D2 -3.11936 0.00184 0.00000 -0.00627 -0.00629 -3.12565 D3 -3.12986 -0.00030 0.00000 -0.00304 -0.00308 -3.13294 D4 0.01653 0.00059 0.00000 -0.00643 -0.00646 0.01007 D5 0.02797 -0.00108 0.00000 -0.01666 -0.01671 0.01127 D6 -3.11679 -0.00120 0.00000 -0.01812 -0.01815 -3.13494 D7 -3.10811 0.00013 0.00000 -0.01652 -0.01656 -3.12467 D8 0.03031 0.00000 0.00000 -0.01798 -0.01800 0.01231 D9 -0.06004 0.00131 0.00000 0.03391 0.03389 -0.02615 D10 -3.03454 0.00380 0.00000 -0.00006 -0.00002 -3.03456 D11 3.07694 0.00045 0.00000 0.03719 0.03714 3.11408 D12 0.10244 0.00294 0.00000 0.00322 0.00323 0.10567 D13 0.05801 -0.00321 0.00000 -0.04491 -0.04487 0.01315 D14 -2.97324 -0.00129 0.00000 -0.04299 -0.04297 -3.01621 D15 3.03054 -0.00496 0.00000 -0.01072 -0.01071 3.01982 D16 -0.00072 -0.00304 0.00000 -0.00880 -0.00882 -0.00954 D17 -2.64634 -0.00728 0.00000 -0.12757 -0.12834 -2.77467 D18 -0.09992 0.00191 0.00000 0.04309 0.04392 -0.05600 D19 0.66845 -0.00504 0.00000 -0.16203 -0.16286 0.50559 D20 -3.06832 0.00414 0.00000 0.00863 0.00939 -3.05893 D21 -0.01558 0.00321 0.00000 0.02714 0.02717 0.01159 D22 3.10496 0.00223 0.00000 0.03317 0.03317 3.13813 D23 3.01753 -0.00029 0.00000 0.02395 0.02397 3.04150 D24 -0.14512 -0.00127 0.00000 0.02998 0.02997 -0.11515 D25 2.84959 -0.00817 0.00000 0.03857 0.03852 2.88812 D26 0.98110 -0.01174 0.00000 0.03515 0.03507 1.01617 D27 -0.47323 -0.00055 0.00000 0.08694 0.08705 -0.38618 D28 -0.17968 -0.00567 0.00000 0.04118 0.04114 -0.13853 D29 -2.04817 -0.00924 0.00000 0.03775 0.03769 -2.01048 D30 2.78069 0.00195 0.00000 0.08955 0.08967 2.87035 D31 -0.02818 -0.00107 0.00000 0.00396 0.00395 -0.02423 D32 3.11670 -0.00094 0.00000 0.00549 0.00546 3.12216 D33 3.13533 -0.00005 0.00000 -0.00225 -0.00225 3.13308 D34 -0.00297 0.00008 0.00000 -0.00073 -0.00074 -0.00371 D35 1.79452 0.00093 0.00000 -0.00379 -0.00386 1.79066 D36 2.36506 -0.00171 0.00000 -0.01366 -0.01359 2.35147 D37 -0.70578 0.00228 0.00000 0.01011 0.00973 -0.69605 D38 -2.88252 0.00149 0.00000 0.00662 0.00691 -2.87561 Item Value Threshold Converged? Maximum Force 0.028149 0.000450 NO RMS Force 0.005753 0.000300 NO Maximum Displacement 0.312048 0.001800 NO RMS Displacement 0.063023 0.001200 NO Predicted change in Energy=-2.173123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.571937 -1.033601 0.412352 2 6 0 1.541020 -1.370736 -0.398650 3 6 0 0.575270 -0.378200 -0.861436 4 6 0 0.739015 0.993963 -0.391096 5 6 0 1.861692 1.288582 0.493857 6 6 0 2.743049 0.331026 0.866533 7 1 0 -1.084975 -0.085353 -2.216201 8 1 0 3.296644 -1.774484 0.750485 9 1 0 1.395890 -2.397546 -0.733441 10 6 0 -0.531944 -0.766952 -1.580156 11 1 0 1.968112 2.319968 0.831137 12 1 0 3.591144 0.550404 1.511570 13 1 0 -0.228579 2.899251 -0.141162 14 8 0 -1.853245 0.985570 0.246771 15 16 0 -2.045479 -0.448747 0.123225 16 8 0 -1.790425 -1.495402 1.058785 17 6 0 -0.203677 1.948766 -0.660118 18 1 0 -0.913690 1.887067 -1.477601 19 1 0 -0.683682 -1.802420 -1.860689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354317 0.000000 3 C 2.457390 1.460127 0.000000 4 C 2.848885 2.497012 1.459747 0.000000 5 C 2.429738 2.823362 2.503969 1.459570 0.000000 6 C 1.448367 2.437531 2.861493 2.457085 1.353732 7 H 4.602333 3.442608 2.162767 2.796939 4.232606 8 H 1.090157 2.136760 3.457424 3.938144 3.392244 9 H 2.134543 1.089718 2.183474 3.471458 3.912898 10 C 3.698008 2.461237 1.376085 2.475888 3.775744 11 H 3.433134 3.913577 3.476337 2.182389 1.090340 12 H 2.180857 3.397459 3.948285 3.457097 2.138142 13 H 4.859691 4.629317 3.450602 2.151471 2.714174 14 O 4.866899 4.182078 2.997612 2.669599 3.735455 15 S 4.663280 3.739704 2.800510 3.177947 4.292046 16 O 4.434110 3.638430 3.245289 3.833687 4.626842 17 C 4.212925 3.759179 2.462124 1.368463 2.456267 18 H 4.924614 4.219362 2.779945 2.170153 3.456527 19 H 4.044361 2.696888 2.147527 3.464611 4.645116 6 7 8 9 10 6 C 0.000000 7 H 4.932584 0.000000 8 H 2.180163 5.554546 0.000000 9 H 3.438002 3.701284 2.490605 0.000000 10 C 4.232897 1.083962 4.594028 2.663138 0.000000 11 H 2.134870 4.938945 4.305350 5.003027 4.646901 12 H 1.087872 6.013863 2.463957 4.306927 5.319215 13 H 4.054849 3.734576 5.921658 5.571872 3.950162 14 O 4.683850 2.793446 5.864554 4.791990 2.855667 15 S 4.908212 2.554904 5.539794 4.046568 2.300771 16 O 4.891337 3.634752 5.104038 3.765440 3.013042 17 C 3.692010 2.708453 5.301381 4.631891 2.886062 18 H 4.613889 2.113127 6.008182 4.924007 2.683294 19 H 4.871531 1.798817 4.760463 2.439156 1.083474 11 12 13 14 15 11 H 0.000000 12 H 2.495712 0.000000 13 H 2.471111 4.779005 0.000000 14 O 4.089606 5.606288 2.540119 0.000000 15 S 4.927051 5.890443 3.818391 1.452405 0.000000 16 O 5.360547 5.775086 4.815828 2.611232 1.426819 17 C 2.660507 4.590459 1.083216 2.114538 3.123128 18 H 3.717858 5.569143 1.811068 2.160768 3.049527 19 H 5.592140 5.931446 5.026888 3.685397 2.760948 16 17 18 19 16 O 0.000000 17 C 4.163494 0.000000 18 H 4.317755 1.084530 0.000000 19 H 3.137271 3.967767 3.716446 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.500194 -1.196295 -0.227877 2 6 0 -1.398496 -1.411190 0.529920 3 6 0 -0.482263 -0.327250 0.872796 4 6 0 -0.776617 0.999710 0.340446 5 6 0 -1.971090 1.161412 -0.482615 6 6 0 -2.800311 0.123596 -0.743228 7 1 0 1.232847 0.161780 2.096236 8 1 0 -3.187465 -2.005244 -0.476277 9 1 0 -1.156808 -2.403590 0.909675 10 6 0 0.693455 -0.593601 1.536388 11 1 0 -2.174747 2.160960 -0.867673 12 1 0 -3.700943 0.243966 -1.341424 13 1 0 0.029124 2.950540 -0.076533 14 8 0 1.764252 1.136952 -0.466963 15 16 0 2.069955 -0.270372 -0.278638 16 8 0 1.835605 -1.385882 -1.136851 17 6 0 0.107391 2.032998 0.493860 18 1 0 0.869620 2.070061 1.264470 19 1 0 0.938981 -1.597360 1.862117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6671662 0.8102120 0.6848671 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 341.0336982262 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: "H:\Year 3\Transition state labs\XyleneTsoptpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 0.015218 -0.007496 0.002734 Ang= 1.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.532833836206E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9998 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 -0.000033102 0.000057842 0.000106122 2 6 -0.000099087 0.000067226 0.000016349 3 6 -0.000149126 -0.000011893 0.000905877 4 6 0.000721231 -0.000132148 -0.000865039 5 6 -0.000293194 -0.000131139 0.000222623 6 6 0.000117892 -0.000017754 -0.000166327 7 1 -0.000453017 0.000325304 0.000685182 8 1 0.000034799 0.000011827 -0.000045583 9 1 0.000093535 0.000034630 -0.000145233 10 6 0.000489782 -0.000619454 -0.000797627 11 1 -0.000136601 -0.000049309 0.000185848 12 1 -0.000061443 -0.000024024 0.000079650 13 1 0.000316882 0.000134868 -0.000177713 14 8 0.001026179 0.000963330 -0.000429067 15 16 -0.000516585 0.000005534 -0.000072788 16 8 0.000188179 -0.000150322 0.000000034 17 6 -0.001249783 -0.000257470 0.000386911 18 1 -0.000180271 -0.000144165 0.000189628 19 1 0.000183730 -0.000062881 -0.000078848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001249783 RMS 0.000398497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001122189 RMS 0.000302872 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09276 0.00398 0.00532 0.00838 0.01060 Eigenvalues --- 0.01395 0.01497 0.01687 0.01988 0.02094 Eigenvalues --- 0.02272 0.02316 0.02780 0.03027 0.03185 Eigenvalues --- 0.03534 0.04922 0.06733 0.07285 0.08383 Eigenvalues --- 0.08765 0.10345 0.10540 0.10940 0.11091 Eigenvalues --- 0.11161 0.11239 0.14740 0.14822 0.15907 Eigenvalues --- 0.16588 0.19450 0.24697 0.26183 0.26264 Eigenvalues --- 0.26747 0.27204 0.27470 0.27681 0.28068 Eigenvalues --- 0.28652 0.38968 0.39921 0.41544 0.43804 Eigenvalues --- 0.49228 0.55026 0.64898 0.69591 0.70833 Eigenvalues --- 0.75522 Eigenvectors required to have negative eigenvalues: R17 D19 D30 D27 D17 1 -0.62928 0.29548 -0.28598 -0.27822 0.19194 D28 R18 D25 D29 A26 1 -0.18303 -0.17712 -0.17527 -0.16287 -0.15689 RFO step: Lambda0=1.662632905D-06 Lambda=-3.43966718D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05209042 RMS(Int)= 0.00082553 Iteration 2 RMS(Cart)= 0.00118353 RMS(Int)= 0.00012491 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00012491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55929 -0.00007 0.00000 0.00008 0.00012 2.55941 R2 2.73702 -0.00019 0.00000 -0.00079 -0.00069 2.73633 R3 2.06010 0.00000 0.00000 -0.00018 -0.00018 2.05992 R4 2.75924 -0.00008 0.00000 0.00002 -0.00003 2.75921 R5 2.05927 0.00000 0.00000 -0.00053 -0.00053 2.05874 R6 2.75852 0.00016 0.00000 -0.00283 -0.00293 2.75559 R7 2.60042 0.00002 0.00000 -0.00222 -0.00222 2.59821 R8 2.75819 -0.00002 0.00000 -0.00203 -0.00207 2.75611 R9 2.58602 0.00069 0.00000 0.00525 0.00525 2.59127 R10 2.55818 -0.00003 0.00000 0.00071 0.00077 2.55895 R11 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R12 2.05578 -0.00001 0.00000 -0.00035 -0.00035 2.05543 R13 2.04839 0.00003 0.00000 -0.00159 -0.00159 2.04680 R14 2.04747 0.00005 0.00000 -0.00171 -0.00171 2.04576 R15 2.04698 0.00003 0.00000 0.00093 0.00093 2.04791 R16 2.74465 0.00019 0.00000 0.00329 0.00329 2.74794 R17 3.99590 -0.00073 0.00000 -0.10121 -0.10118 3.89472 R18 4.08326 -0.00049 0.00000 -0.01064 -0.01070 4.07256 R19 2.69630 0.00014 0.00000 -0.00179 -0.00179 2.69451 R20 2.04947 0.00016 0.00000 0.00040 0.00047 2.04994 A1 2.10860 -0.00006 0.00000 -0.00007 -0.00020 2.10840 A2 2.12068 0.00003 0.00000 0.00002 0.00008 2.12077 A3 2.05389 0.00003 0.00000 0.00005 0.00012 2.05401 A4 2.12240 0.00008 0.00000 -0.00069 -0.00098 2.12143 A5 2.11755 -0.00003 0.00000 0.00086 0.00100 2.11856 A6 2.04323 -0.00005 0.00000 -0.00017 -0.00003 2.04320 A7 2.05179 0.00008 0.00000 0.00141 0.00094 2.05273 A8 2.10097 -0.00041 0.00000 0.00228 0.00249 2.10346 A9 2.12245 0.00035 0.00000 -0.00238 -0.00217 2.12028 A10 2.06165 -0.00029 0.00000 0.00012 -0.00039 2.06126 A11 2.11209 0.00112 0.00000 -0.00089 -0.00075 2.11133 A12 2.10392 -0.00083 0.00000 -0.00154 -0.00141 2.10251 A13 2.12341 0.00021 0.00000 0.00011 -0.00016 2.12326 A14 2.04156 -0.00010 0.00000 0.00079 0.00092 2.04248 A15 2.11811 -0.00010 0.00000 -0.00083 -0.00070 2.11741 A16 2.09810 -0.00001 0.00000 -0.00009 -0.00021 2.09789 A17 2.05786 0.00000 0.00000 0.00024 0.00030 2.05816 A18 2.12722 0.00001 0.00000 -0.00017 -0.00011 2.12710 A19 2.14045 -0.00002 0.00000 0.00370 0.00357 2.14402 A20 2.11520 -0.00005 0.00000 0.00039 0.00026 2.11546 A21 1.95796 0.00025 0.00000 0.00652 0.00638 1.96434 A22 2.11368 0.00030 0.00000 0.01499 0.01486 2.12854 A23 1.98415 0.00000 0.00000 0.00663 0.00683 1.99098 A24 2.27180 0.00011 0.00000 0.00294 0.00294 2.27474 A25 2.13398 -0.00040 0.00000 -0.00428 -0.00447 2.12950 A26 1.70647 0.00082 0.00000 0.00989 0.00989 1.71636 A27 2.16454 0.00017 0.00000 -0.00303 -0.00339 2.16116 A28 1.74801 -0.00037 0.00000 -0.01122 -0.01119 1.73682 A29 1.97794 0.00017 0.00000 0.00263 0.00234 1.98028 D1 0.01452 -0.00004 0.00000 0.00035 0.00036 0.01488 D2 -3.12565 -0.00003 0.00000 -0.00423 -0.00424 -3.12989 D3 -3.13294 -0.00004 0.00000 0.00161 0.00163 -3.13132 D4 0.01007 -0.00003 0.00000 -0.00297 -0.00297 0.00710 D5 0.01127 -0.00011 0.00000 -0.02466 -0.02464 -0.01337 D6 -3.13494 -0.00009 0.00000 -0.02895 -0.02894 3.11931 D7 -3.12467 -0.00010 0.00000 -0.02587 -0.02586 3.13265 D8 0.01231 -0.00009 0.00000 -0.03016 -0.03016 -0.01785 D9 -0.02615 0.00025 0.00000 0.04500 0.04501 0.01886 D10 -3.03456 0.00002 0.00000 0.03426 0.03423 -3.00033 D11 3.11408 0.00024 0.00000 0.04940 0.04942 -3.11969 D12 0.10567 0.00001 0.00000 0.03866 0.03864 0.14430 D13 0.01315 -0.00031 0.00000 -0.06568 -0.06569 -0.05254 D14 -3.01621 -0.00027 0.00000 -0.04225 -0.04226 -3.05847 D15 3.01982 -0.00015 0.00000 -0.05441 -0.05442 2.96540 D16 -0.00954 -0.00011 0.00000 -0.03098 -0.03099 -0.04053 D17 -2.77467 -0.00061 0.00000 -0.02315 -0.02319 -2.79787 D18 -0.05600 -0.00006 0.00000 0.00912 0.00912 -0.04688 D19 0.50559 -0.00082 0.00000 -0.03465 -0.03465 0.47093 D20 -3.05893 -0.00027 0.00000 -0.00238 -0.00234 -3.06127 D21 0.01159 0.00018 0.00000 0.04450 0.04447 0.05606 D22 3.13813 0.00019 0.00000 0.05009 0.05008 -3.09498 D23 3.04150 0.00027 0.00000 0.02122 0.02121 3.06271 D24 -0.11515 0.00028 0.00000 0.02681 0.02682 -0.08833 D25 2.88812 0.00045 0.00000 0.02738 0.02735 2.91547 D26 1.01617 0.00046 0.00000 0.03568 0.03570 1.05187 D27 -0.38618 -0.00014 0.00000 -0.01849 -0.01852 -0.40470 D28 -0.13853 0.00045 0.00000 0.05127 0.05127 -0.08727 D29 -2.01048 0.00047 0.00000 0.05957 0.05961 -1.95087 D30 2.87035 -0.00014 0.00000 0.00540 0.00540 2.87575 D31 -0.02423 0.00003 0.00000 0.00113 0.00114 -0.02309 D32 3.12216 0.00001 0.00000 0.00560 0.00561 3.12778 D33 3.13308 0.00002 0.00000 -0.00472 -0.00472 3.12836 D34 -0.00371 0.00000 0.00000 -0.00025 -0.00025 -0.00396 D35 1.79066 -0.00024 0.00000 -0.01810 -0.01795 1.77271 D36 2.35147 -0.00015 0.00000 -0.00968 -0.00983 2.34163 D37 -0.69605 -0.00049 0.00000 -0.00408 -0.00423 -0.70029 D38 -2.87561 -0.00022 0.00000 0.00061 0.00071 -2.87490 Item Value Threshold Converged? Maximum Force 0.001122 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.150720 0.001800 NO RMS Displacement 0.052073 0.001200 NO Predicted change in Energy=-1.793995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.591836 -1.033135 0.387202 2 6 0 1.573808 -1.372347 -0.439178 3 6 0 0.581522 -0.392212 -0.871184 4 6 0 0.736459 0.979092 -0.400169 5 6 0 1.828462 1.269503 0.521967 6 6 0 2.720869 0.319221 0.888391 7 1 0 -1.123010 -0.107192 -2.172016 8 1 0 3.337707 -1.763173 0.701777 9 1 0 1.461496 -2.389388 -0.813199 10 6 0 -0.532636 -0.789054 -1.572290 11 1 0 1.901160 2.290378 0.897962 12 1 0 3.543973 0.534986 1.565892 13 1 0 -0.221979 2.893044 -0.180241 14 8 0 -1.820366 1.040757 0.237572 15 16 0 -2.053230 -0.392678 0.162862 16 8 0 -1.799741 -1.419880 1.118745 17 6 0 -0.206854 1.933226 -0.683176 18 1 0 -0.893589 1.873667 -1.520788 19 1 0 -0.677809 -1.823661 -1.855963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354382 0.000000 3 C 2.456762 1.460111 0.000000 4 C 2.848058 2.496386 1.458196 0.000000 5 C 2.429619 2.822769 2.501405 1.458473 0.000000 6 C 1.448002 2.437129 2.859903 2.456359 1.354139 7 H 4.605111 3.446182 2.163061 2.788742 4.226585 8 H 1.090063 2.136788 3.456920 3.937105 3.392238 9 H 2.134959 1.089439 2.183214 3.470292 3.912137 10 C 3.696148 2.461967 1.374912 2.472005 3.768071 11 H 3.432732 3.912884 3.473847 2.182005 1.090341 12 H 2.180569 3.397025 3.946537 3.456120 2.138288 13 H 4.863582 4.635241 3.451945 2.151786 2.708004 14 O 4.877596 4.219179 3.008622 2.635881 3.667035 15 S 4.694375 3.804945 2.830401 3.159291 4.237846 16 O 4.468856 3.716209 3.268996 3.807161 4.555522 17 C 4.216358 3.762593 2.462630 1.371242 2.456707 18 H 4.923222 4.218357 2.780674 2.170969 3.456504 19 H 4.043179 2.698284 2.145868 3.460479 4.637198 6 7 8 9 10 6 C 0.000000 7 H 4.931869 0.000000 8 H 2.179835 5.558683 0.000000 9 H 3.437731 3.706005 2.491478 0.000000 10 C 4.227118 1.083120 4.593457 2.667180 0.000000 11 H 2.134824 4.931401 4.305048 5.002158 4.637716 12 H 1.087687 6.013742 2.463895 4.306826 5.312252 13 H 4.053010 3.712202 5.927030 5.580215 3.948690 14 O 4.644028 2.758661 5.889247 4.862163 2.877857 15 S 4.881108 2.529519 5.588460 4.158466 2.340956 16 O 4.849067 3.606969 5.165761 3.912546 3.040587 17 C 3.694103 2.686874 5.305221 4.635222 2.882268 18 H 4.613540 2.097746 6.005853 4.921458 2.687569 19 H 4.865638 1.801210 4.761309 2.446227 1.082569 11 12 13 14 15 11 H 0.000000 12 H 2.495269 0.000000 13 H 2.456308 4.774077 0.000000 14 O 3.980882 5.549448 2.482010 0.000000 15 S 4.834911 5.844462 3.777190 1.454147 0.000000 16 O 5.245133 5.707602 4.772631 2.613738 1.425873 17 C 2.659188 4.591524 1.083708 2.060995 3.087834 18 H 3.719492 5.568808 1.813079 2.155106 3.052174 19 H 5.582159 5.924167 5.026244 3.727361 2.831104 16 17 18 19 16 O 0.000000 17 C 4.126443 0.000000 18 H 4.316908 1.084779 0.000000 19 H 3.204787 3.963764 3.718755 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.548530 -1.131028 -0.242488 2 6 0 -1.474400 -1.393870 0.539502 3 6 0 -0.505369 -0.356231 0.880391 4 6 0 -0.745692 0.987615 0.367890 5 6 0 -1.896482 1.194823 -0.503828 6 6 0 -2.763755 0.193811 -0.785800 7 1 0 1.250801 0.051959 2.075415 8 1 0 -3.276687 -1.903901 -0.488844 9 1 0 -1.297457 -2.389683 0.944379 10 6 0 0.660644 -0.677468 1.534306 11 1 0 -2.034181 2.196066 -0.912965 12 1 0 -3.630108 0.347558 -1.425219 13 1 0 0.113772 2.930351 0.025423 14 8 0 1.768807 1.132527 -0.409389 15 16 0 2.068811 -0.285671 -0.294254 16 8 0 1.811385 -1.359609 -1.196197 17 6 0 0.167810 1.991342 0.563722 18 1 0 0.899583 1.994067 1.364500 19 1 0 0.866403 -1.692987 1.847901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6604792 0.8074722 0.6903498 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 341.1263865367 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: "H:\Year 3\Transition state labs\XyleneTsoptpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 -0.013925 0.002639 0.010554 Ang= -2.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535435535352E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9998 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 0.000166942 0.000172404 0.000048362 2 6 -0.000154581 0.000033538 -0.000124444 3 6 0.000044358 0.000256748 0.000232826 4 6 0.000013155 -0.000643587 0.000941924 5 6 -0.000024148 0.000141636 -0.000339660 6 6 0.000036371 -0.000255924 0.000073056 7 1 0.000329125 -0.000111112 -0.000684314 8 1 -0.000032375 -0.000020377 0.000059291 9 1 -0.000068421 -0.000014389 0.000103367 10 6 -0.001474040 0.000441302 0.000743883 11 1 0.000074108 0.000041093 -0.000091378 12 1 0.000051294 0.000021612 -0.000059879 13 1 -0.000391421 -0.000165626 0.000273829 14 8 0.000524435 0.000932213 -0.000433308 15 16 0.001856546 -0.001341459 -0.000890287 16 8 -0.000168993 0.000077945 -0.000076073 17 6 -0.000370314 0.000255214 -0.000057672 18 1 -0.000011935 -0.000020981 -0.000123951 19 1 -0.000400106 0.000199750 0.000404428 ------------------------------------------------------------------- Cartesian Forces: Max 0.001856546 RMS 0.000487326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006347997 RMS 0.001235104 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10109 -0.00318 0.00532 0.00842 0.01073 Eigenvalues --- 0.01471 0.01646 0.01698 0.01999 0.02106 Eigenvalues --- 0.02270 0.02314 0.02770 0.03021 0.03168 Eigenvalues --- 0.03544 0.04927 0.06786 0.07271 0.08389 Eigenvalues --- 0.08778 0.10345 0.10573 0.10940 0.11141 Eigenvalues --- 0.11162 0.11279 0.14743 0.14835 0.15950 Eigenvalues --- 0.16597 0.19680 0.24901 0.26263 0.26325 Eigenvalues --- 0.26815 0.27218 0.27544 0.27791 0.28068 Eigenvalues --- 0.29697 0.39023 0.39923 0.41946 0.43805 Eigenvalues --- 0.49271 0.55155 0.64902 0.69604 0.70866 Eigenvalues --- 0.75705 Eigenvectors required to have negative eigenvalues: R17 D19 D27 D30 D17 1 -0.68564 0.27691 -0.25846 -0.25171 0.18744 R18 A26 D25 D28 R16 1 -0.17087 -0.17050 -0.16656 -0.15981 0.13037 RFO step: Lambda0=2.924213522D-04 Lambda=-3.22672825D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12923881 RMS(Int)= 0.00832378 Iteration 2 RMS(Cart)= 0.01037671 RMS(Int)= 0.00137327 Iteration 3 RMS(Cart)= 0.00013568 RMS(Int)= 0.00136727 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00136727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55941 0.00038 0.00000 0.00411 0.00425 2.56366 R2 2.73633 0.00020 0.00000 -0.00398 -0.00331 2.73301 R3 2.05992 0.00001 0.00000 0.00073 0.00073 2.06065 R4 2.75921 -0.00017 0.00000 -0.01106 -0.01159 2.74762 R5 2.05874 -0.00002 0.00000 -0.00017 -0.00017 2.05858 R6 2.75559 -0.00118 0.00000 -0.00670 -0.00737 2.74822 R7 2.59821 0.00086 0.00000 0.02001 0.02001 2.61822 R8 2.75611 -0.00034 0.00000 0.00151 0.00140 2.75751 R9 2.59127 -0.00090 0.00000 0.00021 0.00021 2.59148 R10 2.55895 0.00025 0.00000 0.00172 0.00226 2.56122 R11 2.06044 0.00001 0.00000 0.00057 0.00057 2.06102 R12 2.05543 0.00001 0.00000 0.00095 0.00095 2.05638 R13 2.04680 0.00013 0.00000 0.01181 0.01181 2.05861 R14 2.04576 -0.00024 0.00000 0.00047 0.00047 2.04623 R15 2.04791 -0.00001 0.00000 -0.00403 -0.00403 2.04388 R16 2.74794 0.00102 0.00000 0.02254 0.02254 2.77048 R17 3.89472 -0.00250 0.00000 0.18491 0.18506 4.07977 R18 4.07256 0.00044 0.00000 0.12313 0.12297 4.19553 R19 2.69451 -0.00014 0.00000 0.01843 0.01843 2.71294 R20 2.04994 -0.00022 0.00000 0.00266 0.00271 2.05264 A1 2.10840 0.00009 0.00000 -0.00152 -0.00331 2.10509 A2 2.12077 -0.00004 0.00000 -0.00129 -0.00049 2.12028 A3 2.05401 -0.00005 0.00000 0.00289 0.00370 2.05770 A4 2.12143 -0.00030 0.00000 -0.00419 -0.00731 2.11412 A5 2.11856 0.00015 0.00000 0.00058 0.00184 2.12040 A6 2.04320 0.00015 0.00000 0.00351 0.00475 2.04795 A7 2.05273 -0.00002 0.00000 0.00696 0.00314 2.05587 A8 2.10346 0.00137 0.00000 0.00958 0.01148 2.11495 A9 2.12028 -0.00141 0.00000 -0.01660 -0.01467 2.10561 A10 2.06126 0.00086 0.00000 -0.00850 -0.01389 2.04738 A11 2.11133 -0.00365 0.00000 0.00101 0.00036 2.11169 A12 2.10251 0.00271 0.00000 -0.00717 -0.00781 2.09470 A13 2.12326 -0.00059 0.00000 -0.00104 -0.00337 2.11988 A14 2.04248 0.00029 0.00000 0.00121 0.00190 2.04438 A15 2.11741 0.00029 0.00000 0.00023 0.00090 2.11831 A16 2.09789 -0.00005 0.00000 0.00001 -0.00134 2.09655 A17 2.05816 0.00002 0.00000 0.00157 0.00206 2.06021 A18 2.12710 0.00002 0.00000 -0.00180 -0.00132 2.12579 A19 2.14402 -0.00008 0.00000 -0.04291 -0.04762 2.09640 A20 2.11546 0.00025 0.00000 -0.02031 -0.02503 2.09043 A21 1.96434 -0.00020 0.00000 0.00622 0.00076 1.96510 A22 2.12854 -0.00360 0.00000 -0.04057 -0.04033 2.08822 A23 1.99098 -0.00218 0.00000 -0.00572 -0.00598 1.98499 A24 2.27474 0.00015 0.00000 -0.07663 -0.07663 2.19811 A25 2.12950 0.00107 0.00000 0.00798 0.00820 2.13771 A26 1.71636 -0.00635 0.00000 -0.03922 -0.03930 1.67706 A27 2.16116 0.00011 0.00000 -0.01117 -0.01126 2.14990 A28 1.73682 0.00359 0.00000 0.04981 0.04988 1.78670 A29 1.98028 -0.00088 0.00000 0.00506 0.00484 1.98512 D1 0.01488 0.00022 0.00000 0.01211 0.01249 0.02737 D2 -3.12989 0.00029 0.00000 -0.02632 -0.02607 3.12723 D3 -3.13132 0.00003 0.00000 0.03364 0.03387 -3.09745 D4 0.00710 0.00010 0.00000 -0.00479 -0.00469 0.00241 D5 -0.01337 0.00001 0.00000 -0.10160 -0.10136 -0.11473 D6 3.11931 -0.00011 0.00000 -0.12992 -0.13003 2.98927 D7 3.13265 0.00019 0.00000 -0.12232 -0.12198 3.01068 D8 -0.01785 0.00007 0.00000 -0.15064 -0.15065 -0.16851 D9 0.01886 -0.00017 0.00000 0.13905 0.13915 0.15800 D10 -3.00033 0.00047 0.00000 0.14074 0.14072 -2.85962 D11 -3.11969 -0.00024 0.00000 0.17590 0.17616 -2.94353 D12 0.14430 0.00041 0.00000 0.17759 0.17773 0.32204 D13 -0.05254 -0.00011 0.00000 -0.20014 -0.19995 -0.25249 D14 -3.05847 0.00034 0.00000 -0.07720 -0.07742 -3.13589 D15 2.96540 -0.00056 0.00000 -0.19989 -0.19957 2.76583 D16 -0.04053 -0.00011 0.00000 -0.07694 -0.07704 -0.11757 D17 -2.79787 0.00034 0.00000 0.22356 0.22222 -2.57565 D18 -0.04688 0.00019 0.00000 0.04470 0.04574 -0.00114 D19 0.47093 0.00090 0.00000 0.22355 0.22250 0.69344 D20 -3.06127 0.00075 0.00000 0.04469 0.04602 -3.01524 D21 0.05606 0.00032 0.00000 0.11961 0.11869 0.17475 D22 -3.09498 0.00025 0.00000 0.16599 0.16520 -2.92977 D23 3.06271 -0.00064 0.00000 -0.00203 -0.00193 3.06079 D24 -0.08833 -0.00072 0.00000 0.04435 0.04459 -0.04374 D25 2.91547 -0.00217 0.00000 0.03050 0.03034 2.94580 D26 1.05187 -0.00252 0.00000 -0.00603 -0.00609 1.04578 D27 -0.40470 -0.00002 0.00000 0.04452 0.04423 -0.36047 D28 -0.08727 -0.00155 0.00000 0.15642 0.15660 0.06933 D29 -1.95087 -0.00190 0.00000 0.11989 0.12018 -1.83069 D30 2.87575 0.00060 0.00000 0.17044 0.17049 3.04625 D31 -0.02309 -0.00026 0.00000 0.03217 0.03187 0.00878 D32 3.12778 -0.00013 0.00000 0.06162 0.06163 -3.09378 D33 3.12836 -0.00018 0.00000 -0.01620 -0.01662 3.11174 D34 -0.00396 -0.00005 0.00000 0.01325 0.01314 0.00918 D35 1.77271 0.00037 0.00000 -0.08250 -0.08242 1.69029 D36 2.34163 -0.00009 0.00000 -0.10119 -0.10127 2.24036 D37 -0.70029 0.00096 0.00000 0.05461 0.05432 -0.64597 D38 -2.87490 0.00071 0.00000 0.04351 0.04394 -2.83096 Item Value Threshold Converged? Maximum Force 0.006348 0.000450 NO RMS Force 0.001235 0.000300 NO Maximum Displacement 0.521571 0.001800 NO RMS Displacement 0.130560 0.001200 NO Predicted change in Energy=-1.231276D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.577024 -1.035580 0.351409 2 6 0 1.584685 -1.356554 -0.516163 3 6 0 0.569582 -0.385001 -0.889938 4 6 0 0.761575 0.993124 -0.466983 5 6 0 1.767794 1.244301 0.559533 6 6 0 2.631195 0.277431 0.955311 7 1 0 -1.100972 -0.125953 -2.217734 8 1 0 3.364278 -1.746418 0.604425 9 1 0 1.537517 -2.336607 -0.989404 10 6 0 -0.612136 -0.779500 -1.496182 11 1 0 1.772373 2.232846 1.020252 12 1 0 3.354594 0.445225 1.750734 13 1 0 -0.136277 2.947453 -0.333051 14 8 0 -1.821256 1.032778 0.238002 15 16 0 -1.958464 -0.426746 0.219802 16 8 0 -1.523737 -1.326911 1.250205 17 6 0 -0.158077 1.961770 -0.777751 18 1 0 -0.873232 1.863972 -1.589444 19 1 0 -0.788387 -1.828475 -1.698859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356629 0.000000 3 C 2.448269 1.453980 0.000000 4 C 2.842756 2.490164 1.454297 0.000000 5 C 2.428174 2.820479 2.488233 1.459212 0.000000 6 C 1.446248 2.435227 2.844997 2.455731 1.355337 7 H 4.577726 3.409176 2.149628 2.790438 4.221448 8 H 1.090448 2.138846 3.449189 3.927731 3.390454 9 H 2.137996 1.089351 2.180725 3.458630 3.908342 10 C 3.694578 2.473752 1.385503 2.467494 3.739760 11 H 3.431825 3.908912 3.456683 2.184146 1.090644 12 H 2.180713 3.393790 3.926668 3.455751 2.139023 13 H 4.867755 4.638935 3.451609 2.154873 2.706089 14 O 4.861670 4.228251 2.999742 2.677609 3.609627 15 S 4.578062 3.736321 2.761210 3.144251 4.097904 16 O 4.208200 3.575364 3.138374 3.681569 4.233479 17 C 4.211875 3.757249 2.459554 1.371354 2.451952 18 H 4.906993 4.191071 2.762046 2.165846 3.460796 19 H 4.019735 2.693130 2.140573 3.446930 4.590899 6 7 8 9 10 6 C 0.000000 7 H 4.915283 0.000000 8 H 2.180940 5.525301 0.000000 9 H 3.436749 3.654780 2.495129 0.000000 10 C 4.200728 1.089368 4.599929 2.702298 0.000000 11 H 2.136689 4.929969 4.305998 4.997377 4.592663 12 H 1.088191 5.993918 2.473341 4.306823 5.270424 13 H 4.055588 3.732088 5.930023 5.581548 3.933128 14 O 4.572680 2.809289 5.894740 4.913313 2.784550 15 S 4.701256 2.601412 5.497368 4.163128 2.209442 16 O 4.463669 3.694270 4.948304 3.925126 2.945050 17 C 3.690601 2.705769 5.297929 4.625568 2.869996 18 H 4.612364 2.099146 5.983683 4.880228 2.657972 19 H 4.813834 1.807076 4.749366 2.484221 1.082816 11 12 13 14 15 11 H 0.000000 12 H 2.496521 0.000000 13 H 2.446434 4.773834 0.000000 14 O 3.868624 5.424298 2.613663 0.000000 15 S 4.651161 5.597560 3.874433 1.466072 0.000000 16 O 4.856860 5.214318 4.764654 2.584803 1.435623 17 C 2.651968 4.586067 1.081574 2.158922 3.153017 18 H 3.734409 5.571728 1.815366 2.220178 3.114239 19 H 5.517734 5.850957 5.010006 3.606247 2.648619 16 17 18 19 16 O 0.000000 17 C 4.097933 0.000000 18 H 4.320706 1.086212 0.000000 19 H 3.080468 3.951163 3.695042 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.530275 -1.075054 -0.151675 2 6 0 -1.487839 -1.309610 0.684240 3 6 0 -0.473438 -0.295832 0.923617 4 6 0 -0.713831 1.040351 0.402267 5 6 0 -1.777112 1.192230 -0.585492 6 6 0 -2.641290 0.183600 -0.855306 7 1 0 1.259107 0.095182 2.134525 8 1 0 -3.315874 -1.815790 -0.304058 9 1 0 -1.397074 -2.247163 1.231453 10 6 0 0.745803 -0.622061 1.495146 11 1 0 -1.824861 2.139899 -1.123215 12 1 0 -3.408477 0.275382 -1.621571 13 1 0 0.137973 2.990547 0.063679 14 8 0 1.827263 1.061222 -0.441532 15 16 0 1.993313 -0.389784 -0.313555 16 8 0 1.522598 -1.377082 -1.243439 17 6 0 0.202022 2.044686 0.584302 18 1 0 0.960481 2.023858 1.361580 19 1 0 0.952598 -1.648350 1.771656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6280174 0.8455799 0.7288722 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 342.9031173581 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: "H:\Year 3\Transition state labs\XyleneTsoptpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999707 0.016317 -0.008148 0.015940 Ang= 2.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.161683696666E-02 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 1.0000 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 0.000966659 -0.000364697 -0.001605607 2 6 0.001907638 -0.000053948 -0.000214034 3 6 0.001399696 0.000839556 -0.001525796 4 6 -0.006284090 0.000912445 0.007820426 5 6 0.002506874 -0.000126197 -0.000563077 6 6 -0.001072285 0.000638118 0.001428755 7 1 -0.004337497 -0.000709366 0.004930458 8 1 -0.000743952 -0.000317165 0.001069965 9 1 -0.001197119 -0.000520657 0.001619480 10 6 0.004059792 -0.002300655 -0.004390059 11 1 0.001172637 0.000519466 -0.001341982 12 1 0.000982196 0.000376115 -0.001098887 13 1 -0.001581850 -0.000370771 0.001882628 14 8 0.003557798 0.000871962 -0.003593869 15 16 0.001081349 0.005151072 0.000044973 16 8 -0.000879791 -0.000720414 -0.001190679 17 6 -0.001536478 -0.003121827 -0.001349921 18 1 0.000234449 0.000805306 0.000578114 19 1 -0.000236028 -0.001508345 -0.002500888 ------------------------------------------------------------------- Cartesian Forces: Max 0.007820426 RMS 0.002321023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006652469 RMS 0.002461110 Search for a saddle point. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10114 0.00384 0.00534 0.00842 0.01076 Eigenvalues --- 0.01488 0.01690 0.01716 0.02097 0.02256 Eigenvalues --- 0.02307 0.02626 0.02767 0.03018 0.03155 Eigenvalues --- 0.03585 0.04924 0.06888 0.07323 0.08372 Eigenvalues --- 0.08754 0.10344 0.10677 0.10935 0.11149 Eigenvalues --- 0.11188 0.11458 0.14720 0.14802 0.15875 Eigenvalues --- 0.16491 0.19748 0.24877 0.26251 0.26330 Eigenvalues --- 0.26858 0.27211 0.27537 0.27794 0.28066 Eigenvalues --- 0.29862 0.38995 0.39926 0.41980 0.43837 Eigenvalues --- 0.49275 0.55149 0.64831 0.69589 0.70844 Eigenvalues --- 0.75905 Eigenvectors required to have negative eigenvalues: R17 D19 D27 D30 D17 1 0.68512 -0.27417 0.25755 0.25125 -0.18604 A26 R18 D25 D28 R16 1 0.17159 0.17016 0.16632 0.16001 -0.13092 RFO step: Lambda0=4.105591492D-10 Lambda=-5.78132000D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08015416 RMS(Int)= 0.00349014 Iteration 2 RMS(Cart)= 0.00383015 RMS(Int)= 0.00073603 Iteration 3 RMS(Cart)= 0.00001903 RMS(Int)= 0.00073584 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56366 -0.00055 0.00000 -0.00381 -0.00386 2.55980 R2 2.73301 0.00000 0.00000 0.00384 0.00394 2.73695 R3 2.06065 -0.00008 0.00000 -0.00069 -0.00069 2.05996 R4 2.74762 0.00154 0.00000 0.01093 0.01079 2.75841 R5 2.05858 -0.00018 0.00000 -0.00020 -0.00020 2.05838 R6 2.74822 0.00547 0.00000 0.00995 0.00985 2.75807 R7 2.61822 0.00258 0.00000 -0.01600 -0.01600 2.60222 R8 2.75751 0.00167 0.00000 0.00145 0.00151 2.75902 R9 2.59148 0.00208 0.00000 -0.00407 -0.00407 2.58741 R10 2.56122 -0.00064 0.00000 -0.00301 -0.00286 2.55836 R11 2.06102 -0.00009 0.00000 -0.00034 -0.00034 2.06068 R12 2.05638 -0.00009 0.00000 -0.00072 -0.00072 2.05567 R13 2.05861 -0.00174 0.00000 -0.01069 -0.01069 2.04792 R14 2.04623 0.00197 0.00000 0.00221 0.00221 2.04844 R15 2.04388 0.00040 0.00000 0.00327 0.00327 2.04715 R16 2.77048 -0.00442 0.00000 -0.02172 -0.02172 2.74876 R17 4.07977 -0.00336 0.00000 -0.09372 -0.09361 3.98616 R18 4.19553 -0.00451 0.00000 -0.06493 -0.06505 4.13048 R19 2.71294 -0.00067 0.00000 -0.01541 -0.01541 2.69752 R20 2.05264 0.00051 0.00000 -0.00302 -0.00299 2.04966 A1 2.10509 0.00002 0.00000 0.00290 0.00235 2.10744 A2 2.12028 0.00010 0.00000 0.00084 0.00110 2.12137 A3 2.05770 -0.00012 0.00000 -0.00361 -0.00335 2.05435 A4 2.11412 0.00110 0.00000 0.00720 0.00631 2.12044 A5 2.12040 -0.00051 0.00000 -0.00149 -0.00120 2.11920 A6 2.04795 -0.00054 0.00000 -0.00479 -0.00450 2.04345 A7 2.05587 -0.00081 0.00000 -0.00249 -0.00337 2.05250 A8 2.11495 -0.00519 0.00000 -0.01202 -0.01157 2.10337 A9 2.10561 0.00591 0.00000 0.01455 0.01499 2.12059 A10 2.04738 -0.00202 0.00000 0.01051 0.00847 2.05584 A11 2.11169 0.00665 0.00000 0.00457 0.00344 2.11513 A12 2.09470 -0.00380 0.00000 0.00740 0.00624 2.10094 A13 2.11988 0.00166 0.00000 0.00434 0.00382 2.12370 A14 2.04438 -0.00087 0.00000 -0.00300 -0.00298 2.04140 A15 2.11831 -0.00074 0.00000 -0.00025 -0.00024 2.11807 A16 2.09655 0.00020 0.00000 0.00151 0.00113 2.09768 A17 2.06021 -0.00012 0.00000 -0.00209 -0.00200 2.05821 A18 2.12579 -0.00004 0.00000 0.00130 0.00139 2.12718 A19 2.09640 0.00447 0.00000 0.05066 0.04733 2.14373 A20 2.09043 -0.00001 0.00000 0.02244 0.01910 2.10954 A21 1.96510 -0.00205 0.00000 -0.00319 -0.00680 1.95830 A22 2.08822 -0.00030 0.00000 0.01742 0.01747 2.10569 A23 1.98499 -0.00149 0.00000 0.00170 0.00165 1.98664 A24 2.19811 0.00405 0.00000 0.06787 0.06787 2.26598 A25 2.13771 -0.00253 0.00000 -0.00494 -0.00483 2.13288 A26 1.67706 0.00658 0.00000 0.02660 0.02651 1.70357 A27 2.14990 0.00218 0.00000 0.01086 0.01080 2.16070 A28 1.78670 -0.00337 0.00000 -0.04255 -0.04253 1.74418 A29 1.98512 -0.00003 0.00000 -0.00499 -0.00507 1.98005 D1 0.02737 -0.00053 0.00000 -0.01207 -0.01188 0.01549 D2 3.12723 0.00089 0.00000 0.01454 0.01467 -3.14129 D3 -3.09745 -0.00087 0.00000 -0.02137 -0.02127 -3.11872 D4 0.00241 0.00054 0.00000 0.00523 0.00529 0.00770 D5 -0.11473 0.00016 0.00000 0.05261 0.05272 -0.06201 D6 2.98927 0.00126 0.00000 0.07404 0.07398 3.06326 D7 3.01068 0.00049 0.00000 0.06163 0.06180 3.07247 D8 -0.16851 0.00160 0.00000 0.08306 0.08306 -0.08545 D9 0.15800 0.00005 0.00000 -0.07016 -0.07011 0.08790 D10 -2.85962 0.00036 0.00000 -0.07156 -0.07160 -2.93121 D11 -2.94353 -0.00131 0.00000 -0.09577 -0.09562 -3.03915 D12 0.32204 -0.00100 0.00000 -0.09716 -0.09711 0.22493 D13 -0.25249 0.00098 0.00000 0.10936 0.10932 -0.14316 D14 -3.13589 -0.00198 0.00000 0.01150 0.01131 -3.12458 D15 2.76583 -0.00016 0.00000 0.10878 0.10884 2.87466 D16 -0.11757 -0.00311 0.00000 0.01092 0.01082 -0.10675 D17 -2.57565 -0.00585 0.00000 -0.15786 -0.15845 -2.73410 D18 -0.00114 -0.00173 0.00000 -0.02068 -0.02010 -0.02124 D19 0.69344 -0.00503 0.00000 -0.15802 -0.15861 0.53483 D20 -3.01524 -0.00091 0.00000 -0.02084 -0.02026 -3.03550 D21 0.17475 -0.00101 0.00000 -0.07146 -0.07183 0.10292 D22 -2.92977 -0.00252 0.00000 -0.10446 -0.10475 -3.03452 D23 3.06079 0.00353 0.00000 0.02496 0.02491 3.08570 D24 -0.04374 0.00202 0.00000 -0.00805 -0.00800 -0.05174 D25 2.94580 0.00070 0.00000 -0.00884 -0.00887 2.93694 D26 1.04578 0.00101 0.00000 0.02629 0.02633 1.07211 D27 -0.36047 -0.00218 0.00000 -0.00197 -0.00210 -0.36257 D28 0.06933 -0.00265 0.00000 -0.10975 -0.10970 -0.04037 D29 -1.83069 -0.00234 0.00000 -0.07463 -0.07451 -1.90520 D30 3.04625 -0.00553 0.00000 -0.10289 -0.10294 2.94331 D31 0.00878 0.00040 0.00000 -0.00852 -0.00866 0.00011 D32 -3.09378 -0.00074 0.00000 -0.03070 -0.03071 -3.12449 D33 3.11174 0.00198 0.00000 0.02582 0.02564 3.13737 D34 0.00918 0.00083 0.00000 0.00364 0.00359 0.01277 D35 1.69029 0.00012 0.00000 0.04503 0.04503 1.73532 D36 2.24036 0.00032 0.00000 0.05415 0.05414 2.29450 D37 -0.64597 -0.00339 0.00000 -0.02942 -0.02959 -0.67556 D38 -2.83096 -0.00200 0.00000 -0.02118 -0.02099 -2.85195 Item Value Threshold Converged? Maximum Force 0.006652 0.000450 NO RMS Force 0.002461 0.000300 NO Maximum Displacement 0.402524 0.001800 NO RMS Displacement 0.080262 0.001200 NO Predicted change in Energy=-3.475298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.601167 -1.032419 0.361674 2 6 0 1.597675 -1.364206 -0.485576 3 6 0 0.580227 -0.394455 -0.879366 4 6 0 0.742218 0.980676 -0.417917 5 6 0 1.800912 1.253773 0.549668 6 6 0 2.686289 0.300028 0.922924 7 1 0 -1.148379 -0.141956 -2.158733 8 1 0 3.373352 -1.749800 0.639832 9 1 0 1.522907 -2.362952 -0.913795 10 6 0 -0.559572 -0.803963 -1.534646 11 1 0 1.845002 2.261919 0.962961 12 1 0 3.466612 0.495512 1.655190 13 1 0 -0.179971 2.917192 -0.248382 14 8 0 -1.838601 1.065010 0.231039 15 16 0 -2.040436 -0.374925 0.190427 16 8 0 -1.736744 -1.368721 1.169101 17 6 0 -0.178620 1.945550 -0.727405 18 1 0 -0.873981 1.872159 -1.556570 19 1 0 -0.711978 -1.847271 -1.786261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354589 0.000000 3 C 2.455886 1.459687 0.000000 4 C 2.848860 2.496970 1.459508 0.000000 5 C 2.429490 2.822561 2.499774 1.460012 0.000000 6 C 1.448330 2.436929 2.857631 2.457753 1.353825 7 H 4.604831 3.440081 2.165320 2.804478 4.240497 8 H 1.090082 2.137348 3.456367 3.936649 3.391482 9 H 2.135365 1.089246 2.182845 3.469182 3.911485 10 C 3.693032 2.463358 1.377036 2.475212 3.761718 11 H 3.433074 3.912571 3.471333 2.182783 1.090465 12 H 2.180998 3.396227 3.942999 3.457670 2.138153 13 H 4.868914 4.641838 3.455872 2.151574 2.706980 14 O 4.912007 4.268796 3.035418 2.662495 3.658307 15 S 4.691065 3.830340 2.830673 3.154505 4.187800 16 O 4.425212 3.722408 3.242493 3.766105 4.447042 17 C 4.216824 3.764065 2.464663 1.369199 2.455202 18 H 4.918626 4.210720 2.776844 2.168725 3.460302 19 H 4.031692 2.694370 2.145443 3.461840 4.624679 6 7 8 9 10 6 C 0.000000 7 H 4.939295 0.000000 8 H 2.180365 5.555464 0.000000 9 H 3.437798 3.690321 2.492761 0.000000 10 C 4.218300 1.083712 4.592478 2.674439 0.000000 11 H 2.135038 4.948123 4.305132 5.001540 4.628137 12 H 1.087811 6.020840 2.465984 4.306796 5.298476 13 H 4.054251 3.734387 5.932609 5.587710 3.955448 14 O 4.640962 2.764812 5.937569 4.935718 2.871693 15 S 4.830532 2.523608 5.603691 4.227170 2.313635 16 O 4.733766 3.595220 5.151546 3.994030 3.002488 17 C 3.693106 2.710501 5.304852 4.636069 2.890776 18 H 4.614651 2.120036 5.998551 4.908605 2.694618 19 H 4.847555 1.799245 4.752405 2.453943 1.083988 11 12 13 14 15 11 H 0.000000 12 H 2.495796 0.000000 13 H 2.448928 4.773436 0.000000 14 O 3.941729 5.522483 2.532089 0.000000 15 S 4.758822 5.764614 3.806826 1.454580 0.000000 16 O 5.104209 5.548564 4.775129 2.610246 1.427467 17 C 2.655649 4.589889 1.083307 2.109385 3.113420 18 H 3.727307 5.572370 1.812484 2.185755 3.076037 19 H 5.566131 5.898545 5.034701 3.717547 2.799981 16 17 18 19 16 O 0.000000 17 C 4.124183 0.000000 18 H 4.321683 1.084632 0.000000 19 H 3.164382 3.973807 3.730035 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.571469 -1.087814 -0.224981 2 6 0 -1.520546 -1.363295 0.584081 3 6 0 -0.510255 -0.355592 0.891542 4 6 0 -0.728818 0.996684 0.387811 5 6 0 -1.839135 1.207633 -0.536490 6 6 0 -2.716971 0.219800 -0.830487 7 1 0 1.270624 -0.013830 2.074877 8 1 0 -3.337703 -1.833225 -0.438350 9 1 0 -1.400176 -2.342883 1.044923 10 6 0 0.669559 -0.712872 1.505235 11 1 0 -1.928396 2.197901 -0.984279 12 1 0 -3.536110 0.368752 -1.530599 13 1 0 0.134988 2.946372 0.101763 14 8 0 1.815057 1.116579 -0.388851 15 16 0 2.054918 -0.315618 -0.304704 16 8 0 1.729975 -1.353010 -1.229848 17 6 0 0.181095 1.994023 0.616019 18 1 0 0.916945 1.968761 1.412457 19 1 0 0.860134 -1.741919 1.787675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6480005 0.8115316 0.6980023 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 341.2061344900 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: "H:\Year 3\Transition state labs\XyleneTsoptpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999749 -0.019475 0.008188 -0.007423 Ang= -2.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.486038506324E-02 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183250 -0.000042544 -0.000761572 2 6 0.000432623 0.000105624 0.000367487 3 6 -0.001826051 -0.000255731 -0.000567244 4 6 -0.002003113 0.000087913 0.001758401 5 6 0.000479304 0.000156317 -0.000423276 6 6 -0.000409689 0.000070246 0.000417456 7 1 -0.000278864 0.000324641 0.000502339 8 1 -0.000343597 -0.000172420 0.000487891 9 1 -0.000446829 -0.000229661 0.000581200 10 6 0.001941215 0.000632901 -0.001528150 11 1 0.000283221 0.000120864 -0.000335856 12 1 0.000478151 0.000196375 -0.000564244 13 1 -0.000706988 -0.000351486 0.000585817 14 8 0.001265151 -0.000622612 -0.001103543 15 16 0.001293041 -0.000098229 0.000325067 16 8 -0.000631689 0.000360368 0.000076183 17 6 0.000443297 -0.000662248 -0.000289598 18 1 0.000012053 -0.000003965 0.000187746 19 1 -0.000164487 0.000383647 0.000283897 ------------------------------------------------------------------- Cartesian Forces: Max 0.002003113 RMS 0.000710517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003268107 RMS 0.000802900 Search for a saddle point. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08939 -0.00097 0.00525 0.00844 0.01075 Eigenvalues --- 0.01442 0.01652 0.01786 0.02078 0.02256 Eigenvalues --- 0.02304 0.02609 0.02778 0.03023 0.03186 Eigenvalues --- 0.03558 0.04942 0.06950 0.07341 0.08387 Eigenvalues --- 0.08791 0.10350 0.10720 0.10940 0.11160 Eigenvalues --- 0.11202 0.11904 0.14738 0.14827 0.15992 Eigenvalues --- 0.16622 0.19824 0.24827 0.26261 0.26300 Eigenvalues --- 0.26871 0.27218 0.27527 0.27799 0.28068 Eigenvalues --- 0.29538 0.39026 0.39944 0.41952 0.43930 Eigenvalues --- 0.49243 0.55091 0.64885 0.69611 0.70874 Eigenvalues --- 0.76029 Eigenvectors required to have negative eigenvalues: R17 D19 D30 D27 R18 1 -0.70376 0.25563 -0.25380 -0.24967 -0.17722 D28 D17 D25 A26 R16 1 -0.17009 0.16969 -0.16596 -0.16399 0.12736 RFO step: Lambda0=3.053398363D-05 Lambda=-3.51330522D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.19880869 RMS(Int)= 0.02235328 Iteration 2 RMS(Cart)= 0.04148594 RMS(Int)= 0.00268493 Iteration 3 RMS(Cart)= 0.00077814 RMS(Int)= 0.00264735 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00264735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55980 -0.00004 0.00000 -0.00180 -0.00094 2.55886 R2 2.73695 0.00045 0.00000 -0.00123 0.00116 2.73811 R3 2.05996 -0.00001 0.00000 0.00053 0.00053 2.06048 R4 2.75841 0.00015 0.00000 0.00088 -0.00061 2.75780 R5 2.05838 0.00001 0.00000 0.00201 0.00201 2.06039 R6 2.75807 -0.00091 0.00000 0.00006 -0.00236 2.75571 R7 2.60222 -0.00129 0.00000 -0.00754 -0.00754 2.59468 R8 2.75902 -0.00018 0.00000 -0.00354 -0.00429 2.75474 R9 2.58741 -0.00205 0.00000 -0.00223 -0.00223 2.58518 R10 2.55836 -0.00002 0.00000 -0.00066 0.00095 2.55931 R11 2.06068 0.00000 0.00000 -0.00059 -0.00059 2.06009 R12 2.05567 0.00000 0.00000 0.00025 0.00025 2.05591 R13 2.04792 0.00006 0.00000 0.00637 0.00637 2.05429 R14 2.04844 -0.00041 0.00000 -0.00805 -0.00805 2.04039 R15 2.04715 -0.00006 0.00000 -0.00182 -0.00182 2.04533 R16 2.74876 -0.00036 0.00000 -0.00456 -0.00456 2.74420 R17 3.98616 -0.00194 0.00000 -0.00045 -0.00035 3.98581 R18 4.13048 0.00037 0.00000 -0.10760 -0.10770 4.02278 R19 2.69752 -0.00033 0.00000 -0.00022 -0.00022 2.69730 R20 2.04966 -0.00041 0.00000 0.00161 0.00162 2.05128 A1 2.10744 0.00014 0.00000 0.00498 0.00070 2.10814 A2 2.12137 -0.00006 0.00000 -0.00279 -0.00083 2.12055 A3 2.05435 -0.00008 0.00000 -0.00202 -0.00006 2.05429 A4 2.12044 -0.00019 0.00000 0.00729 -0.00084 2.11959 A5 2.11920 0.00010 0.00000 -0.00467 -0.00078 2.11842 A6 2.04345 0.00008 0.00000 -0.00227 0.00164 2.04509 A7 2.05250 -0.00017 0.00000 0.00374 -0.00778 2.04472 A8 2.10337 0.00143 0.00000 0.00199 0.00768 2.11105 A9 2.12059 -0.00126 0.00000 -0.00680 -0.00098 2.11961 A10 2.05584 0.00089 0.00000 0.02010 0.00839 2.06423 A11 2.11513 -0.00294 0.00000 -0.01503 -0.01054 2.10459 A12 2.10094 0.00207 0.00000 0.00590 0.01044 2.11139 A13 2.12370 -0.00056 0.00000 0.00064 -0.00611 2.11759 A14 2.04140 0.00029 0.00000 0.00052 0.00363 2.04503 A15 2.11807 0.00027 0.00000 -0.00103 0.00208 2.12015 A16 2.09768 -0.00001 0.00000 0.00260 -0.00086 2.09682 A17 2.05821 -0.00001 0.00000 -0.00173 -0.00009 2.05812 A18 2.12718 0.00002 0.00000 -0.00058 0.00106 2.12824 A19 2.14373 -0.00022 0.00000 -0.02304 -0.02317 2.12056 A20 2.10954 0.00035 0.00000 0.01846 0.01833 2.12786 A21 1.95830 0.00012 0.00000 0.01665 0.01651 1.97481 A22 2.10569 -0.00019 0.00000 0.04159 0.04116 2.14685 A23 1.98664 0.00037 0.00000 0.03553 0.03597 2.02261 A24 2.26598 -0.00020 0.00000 -0.00759 -0.00759 2.25838 A25 2.13288 0.00103 0.00000 0.00448 0.00414 2.13702 A26 1.70357 -0.00327 0.00000 -0.02953 -0.02951 1.67406 A27 2.16070 -0.00053 0.00000 0.00328 0.00240 2.16310 A28 1.74418 0.00099 0.00000 0.02956 0.02963 1.77380 A29 1.98005 -0.00032 0.00000 0.00062 -0.00002 1.98003 D1 0.01549 0.00002 0.00000 -0.00042 -0.00001 0.01547 D2 -3.14129 0.00004 0.00000 0.02765 0.02839 -3.11290 D3 -3.11872 -0.00004 0.00000 -0.02978 -0.02983 3.13463 D4 0.00770 -0.00002 0.00000 -0.00171 -0.00143 0.00627 D5 -0.06201 0.00047 0.00000 0.15510 0.15479 0.09279 D6 3.06326 0.00047 0.00000 0.17461 0.17428 -3.04565 D7 3.07247 0.00053 0.00000 0.18336 0.18351 -3.02720 D8 -0.08545 0.00053 0.00000 0.20287 0.20300 0.11755 D9 0.08790 -0.00071 0.00000 -0.23870 -0.23751 -0.14961 D10 -2.93121 -0.00063 0.00000 -0.22854 -0.22798 3.12400 D11 -3.03915 -0.00073 0.00000 -0.26557 -0.26474 2.97929 D12 0.22493 -0.00065 0.00000 -0.25541 -0.25522 -0.03029 D13 -0.14316 0.00082 0.00000 0.32146 0.32124 0.17808 D14 -3.12458 0.00048 0.00000 0.24348 0.24307 -2.88151 D15 2.87466 0.00094 0.00000 0.31186 0.31230 -3.09622 D16 -0.10675 0.00060 0.00000 0.23387 0.23413 0.12738 D17 -2.73410 -0.00053 0.00000 -0.10038 -0.10070 -2.83480 D18 -0.02124 0.00022 0.00000 -0.06182 -0.06210 -0.08334 D19 0.53483 -0.00053 0.00000 -0.09060 -0.09031 0.44451 D20 -3.03550 0.00021 0.00000 -0.05204 -0.05171 -3.08721 D21 0.10292 -0.00039 0.00000 -0.18144 -0.18188 -0.07896 D22 -3.03452 -0.00049 0.00000 -0.21550 -0.21615 3.03252 D23 3.08570 -0.00053 0.00000 -0.10614 -0.10540 2.98030 D24 -0.05174 -0.00063 0.00000 -0.14021 -0.13966 -0.19141 D25 2.93694 -0.00106 0.00000 -0.11005 -0.11065 2.82629 D26 1.07211 -0.00033 0.00000 -0.12718 -0.12766 0.94445 D27 -0.36257 0.00049 0.00000 -0.04117 -0.04182 -0.40439 D28 -0.04037 -0.00128 0.00000 -0.19125 -0.19070 -0.23107 D29 -1.90520 -0.00056 0.00000 -0.20838 -0.20771 -2.11291 D30 2.94331 0.00026 0.00000 -0.12237 -0.12187 2.82144 D31 0.00011 -0.00023 0.00000 -0.05811 -0.05831 -0.05820 D32 -3.12449 -0.00023 0.00000 -0.07840 -0.07859 3.08010 D33 3.13737 -0.00013 0.00000 -0.02256 -0.02257 3.11480 D34 0.01277 -0.00013 0.00000 -0.04285 -0.04285 -0.03008 D35 1.73532 0.00061 0.00000 0.11010 0.10986 1.84519 D36 2.29450 0.00073 0.00000 0.13064 0.13087 2.42538 D37 -0.67556 0.00117 0.00000 0.00226 0.00174 -0.67382 D38 -2.85195 0.00080 0.00000 -0.00183 -0.00155 -2.85351 Item Value Threshold Converged? Maximum Force 0.003268 0.000450 NO RMS Force 0.000803 0.000300 NO Maximum Displacement 0.721432 0.001800 NO RMS Displacement 0.224574 0.001200 NO Predicted change in Energy=-3.482612D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.502893 -1.034727 0.480124 2 6 0 1.447979 -1.369166 -0.300178 3 6 0 0.557672 -0.353524 -0.852958 4 6 0 0.732544 1.014266 -0.378524 5 6 0 1.908069 1.320609 0.427274 6 6 0 2.772415 0.350397 0.809109 7 1 0 -0.989930 0.027005 -2.297557 8 1 0 3.164891 -1.793226 0.898845 9 1 0 1.220776 -2.410033 -0.532029 10 6 0 -0.497063 -0.702465 -1.659824 11 1 0 2.076633 2.366522 0.684344 12 1 0 3.681917 0.574958 1.362278 13 1 0 -0.283382 2.881276 -0.041312 14 8 0 -1.816838 0.854805 0.246181 15 16 0 -1.956952 -0.581479 0.084164 16 8 0 -1.715167 -1.627136 1.025160 17 6 0 -0.232297 1.957680 -0.603299 18 1 0 -0.964372 1.897312 -1.402490 19 1 0 -0.661710 -1.721918 -1.975141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354092 0.000000 3 C 2.454594 1.459363 0.000000 4 C 2.840737 2.489726 1.458258 0.000000 5 C 2.429860 2.824138 2.503055 1.457743 0.000000 6 C 1.448946 2.437529 2.857107 2.451993 1.354327 7 H 4.587222 3.447059 2.150987 2.761212 4.182884 8 H 1.090362 2.136649 3.455307 3.928103 3.390862 9 H 2.135355 1.090312 2.184475 3.462334 3.912840 10 C 3.699934 2.465018 1.373047 2.469986 3.772726 11 H 3.433933 3.914058 3.474073 2.182856 1.090153 12 H 2.181601 3.396154 3.940845 3.452852 2.139338 13 H 4.834285 4.596834 3.439487 2.152102 2.730882 14 O 4.720714 3.987930 2.882094 2.629645 3.758284 15 S 4.500271 3.515924 2.693231 3.161308 4.321348 16 O 4.294187 3.439268 3.211730 3.865052 4.708981 17 C 4.196376 3.739400 2.455208 1.368017 2.459493 18 H 4.915589 4.207661 2.772159 2.169747 3.454206 19 H 4.063899 2.716749 2.149114 3.461190 4.651057 6 7 8 9 10 6 C 0.000000 7 H 4.889908 0.000000 8 H 2.181103 5.549123 0.000000 9 H 3.438926 3.734095 2.491472 0.000000 10 C 4.230087 1.087082 4.598527 2.671831 0.000000 11 H 2.136454 4.875334 4.305092 5.002752 4.640874 12 H 1.087942 5.959933 2.467870 4.307643 5.313077 13 H 4.057889 3.706308 5.884340 5.522794 3.938076 14 O 4.651082 2.799935 5.679407 4.526796 2.792804 15 S 4.874510 2.641586 5.325909 3.717695 2.277588 16 O 4.908738 3.781878 4.884517 3.414312 3.089973 17 C 3.688706 2.678064 5.278884 4.603631 2.874495 18 H 4.609522 2.073607 5.997252 4.907728 2.653948 19 H 4.882597 1.808428 4.786205 2.469783 1.079730 11 12 13 14 15 11 H 0.000000 12 H 2.499246 0.000000 13 H 2.522146 4.797162 0.000000 14 O 4.199571 5.617855 2.557485 0.000000 15 S 5.031971 5.896420 3.848020 1.452169 0.000000 16 O 5.517536 5.838783 4.849037 2.603301 1.427352 17 C 2.675133 4.593091 1.082344 2.109200 3.145532 18 H 3.717896 5.566019 1.812385 2.128764 3.056102 19 H 5.593454 5.939790 5.007217 3.592784 2.686817 16 17 18 19 16 O 0.000000 17 C 4.207338 0.000000 18 H 4.344987 1.085488 0.000000 19 H 3.181283 3.950416 3.676732 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346794 -1.327769 -0.187788 2 6 0 -1.199440 -1.424737 0.524771 3 6 0 -0.419030 -0.242570 0.875743 4 6 0 -0.817347 1.022144 0.268817 5 6 0 -2.081841 1.072807 -0.454718 6 6 0 -2.829909 -0.040185 -0.644047 7 1 0 1.166267 0.509440 2.119952 8 1 0 -2.927203 -2.210988 -0.456001 9 1 0 -0.813210 -2.391034 0.850156 10 6 0 0.732177 -0.350547 1.616231 11 1 0 -2.412787 2.048491 -0.811017 12 1 0 -3.801174 -0.004555 -1.132915 13 1 0 -0.098586 2.948142 -0.367938 14 8 0 1.674554 1.115786 -0.565867 15 16 0 2.024276 -0.259418 -0.257158 16 8 0 1.858861 -1.435734 -1.048519 17 6 0 0.021717 2.102271 0.296516 18 1 0 0.813748 2.235805 1.026682 19 1 0 1.060020 -1.293497 2.027548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6648948 0.8381598 0.6970955 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 342.3349163686 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: "H:\Year 3\Transition state labs\XyleneTsoptpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997611 0.054935 -0.009751 -0.040725 Ang= 7.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.258054176834E-02 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000236828 -0.000091135 0.000903140 2 6 0.000575270 -0.000940402 -0.000374246 3 6 0.006141457 0.000469565 0.000380209 4 6 0.002704392 0.002139601 -0.002783461 5 6 0.000793843 -0.001135221 0.001553726 6 6 0.000424002 0.000509188 -0.000421573 7 1 -0.001836925 -0.001537810 0.001734926 8 1 0.000449112 0.000186424 -0.000696689 9 1 0.000653534 0.000224692 -0.000750992 10 6 -0.000944871 -0.003310648 0.000397746 11 1 -0.000438452 -0.000214954 0.000422490 12 1 -0.000638096 -0.000152259 0.000860513 13 1 0.001480114 0.000956876 -0.001017768 14 8 -0.002001816 0.002879977 0.002185818 15 16 -0.007027436 0.002897647 0.000623149 16 8 0.002139179 -0.000920863 -0.001805538 17 6 -0.003044892 -0.000895703 0.000978363 18 1 -0.000048122 0.000465844 0.000141900 19 1 0.000856536 -0.001530818 -0.002331711 ------------------------------------------------------------------- Cartesian Forces: Max 0.007027436 RMS 0.001858494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023306927 RMS 0.004888251 Search for a saddle point. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10853 0.00358 0.00526 0.00846 0.01083 Eigenvalues --- 0.01497 0.01630 0.01724 0.02119 0.02252 Eigenvalues --- 0.02315 0.02462 0.02781 0.03026 0.03206 Eigenvalues --- 0.03569 0.04946 0.06985 0.07406 0.08361 Eigenvalues --- 0.08769 0.10350 0.10726 0.10939 0.11159 Eigenvalues --- 0.11202 0.12243 0.14725 0.14796 0.16000 Eigenvalues --- 0.16580 0.19804 0.24907 0.26252 0.26363 Eigenvalues --- 0.26912 0.27216 0.27540 0.27892 0.28067 Eigenvalues --- 0.31431 0.39011 0.39911 0.42650 0.44112 Eigenvalues --- 0.49442 0.55351 0.64827 0.69716 0.70920 Eigenvalues --- 0.76752 Eigenvectors required to have negative eigenvalues: R17 D19 D27 D30 D17 1 -0.65705 0.31958 -0.23873 -0.23574 0.22381 A26 D25 D28 D15 D16 1 -0.16968 -0.16013 -0.15714 -0.15126 -0.14945 RFO step: Lambda0=1.350170605D-03 Lambda=-6.35713064D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08370913 RMS(Int)= 0.00219301 Iteration 2 RMS(Cart)= 0.00256608 RMS(Int)= 0.00026452 Iteration 3 RMS(Cart)= 0.00000761 RMS(Int)= 0.00026444 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55886 -0.00103 0.00000 0.00081 0.00085 2.55971 R2 2.73811 -0.00195 0.00000 -0.00315 -0.00303 2.73508 R3 2.06048 -0.00012 0.00000 -0.00070 -0.00070 2.05979 R4 2.75780 0.00153 0.00000 0.00157 0.00149 2.75929 R5 2.06039 -0.00019 0.00000 -0.00095 -0.00095 2.05944 R6 2.75571 0.00756 0.00000 -0.00431 -0.00444 2.75127 R7 2.59468 0.00322 0.00000 0.00726 0.00726 2.60194 R8 2.75474 0.00254 0.00000 0.00210 0.00206 2.75680 R9 2.58518 0.00953 0.00000 0.00963 0.00963 2.59481 R10 2.55931 -0.00086 0.00000 0.00006 0.00015 2.55945 R11 2.06009 -0.00017 0.00000 0.00006 0.00006 2.06015 R12 2.05591 -0.00013 0.00000 -0.00061 -0.00061 2.05530 R13 2.05429 -0.00122 0.00000 -0.00691 -0.00691 2.04738 R14 2.04039 0.00200 0.00000 0.00503 0.00503 2.04542 R15 2.04533 0.00022 0.00000 0.00314 0.00314 2.04848 R16 2.74420 -0.00135 0.00000 0.00766 0.00766 2.75187 R17 3.98581 0.00736 0.00000 -0.11013 -0.10993 3.87588 R18 4.02278 -0.00537 0.00000 -0.04398 -0.04423 3.97855 R19 2.69730 -0.00015 0.00000 -0.00232 -0.00232 2.69499 R20 2.05128 0.00204 0.00000 -0.00200 -0.00188 2.04939 A1 2.10814 -0.00063 0.00000 -0.00126 -0.00149 2.10665 A2 2.12055 0.00037 0.00000 0.00036 0.00048 2.12103 A3 2.05429 0.00027 0.00000 0.00092 0.00104 2.05532 A4 2.11959 0.00180 0.00000 0.00271 0.00228 2.12188 A5 2.11842 -0.00095 0.00000 -0.00108 -0.00087 2.11755 A6 2.04509 -0.00085 0.00000 -0.00159 -0.00138 2.04372 A7 2.04472 0.00044 0.00000 0.00740 0.00677 2.05149 A8 2.11105 -0.00849 0.00000 -0.01023 -0.00995 2.10111 A9 2.11961 0.00808 0.00000 0.00318 0.00353 2.12313 A10 2.06423 -0.00574 0.00000 -0.00350 -0.00431 2.05992 A11 2.10459 0.01960 0.00000 0.01451 0.01455 2.11915 A12 2.11139 -0.01375 0.00000 -0.01375 -0.01362 2.09777 A13 2.11759 0.00405 0.00000 0.00710 0.00673 2.12432 A14 2.04503 -0.00210 0.00000 -0.00286 -0.00269 2.04234 A15 2.12015 -0.00196 0.00000 -0.00400 -0.00383 2.11632 A16 2.09682 0.00032 0.00000 -0.00014 -0.00034 2.09648 A17 2.05812 -0.00017 0.00000 0.00080 0.00089 2.05902 A18 2.12824 -0.00015 0.00000 -0.00064 -0.00055 2.12769 A19 2.12056 0.00233 0.00000 0.01831 0.01831 2.13887 A20 2.12786 -0.00098 0.00000 -0.00746 -0.00746 2.12041 A21 1.97481 -0.00116 0.00000 -0.01098 -0.01097 1.96384 A22 2.14685 0.00494 0.00000 -0.02255 -0.02287 2.12398 A23 2.02261 -0.00003 0.00000 -0.05109 -0.05070 1.97191 A24 2.25838 0.00350 0.00000 0.02058 0.02058 2.27897 A25 2.13702 -0.00673 0.00000 -0.01445 -0.01495 2.12207 A26 1.67406 0.02331 0.00000 0.06284 0.06282 1.73688 A27 2.16310 0.00400 0.00000 0.00989 0.00875 2.17185 A28 1.77380 -0.01009 0.00000 -0.02515 -0.02488 1.74893 A29 1.98003 0.00207 0.00000 -0.00102 -0.00197 1.97806 D1 0.01547 -0.00054 0.00000 0.00355 0.00364 0.01912 D2 -3.11290 -0.00040 0.00000 -0.00028 -0.00010 -3.11299 D3 3.13463 -0.00014 0.00000 0.00483 0.00484 3.13948 D4 0.00627 -0.00001 0.00000 0.00100 0.00110 0.00737 D5 0.09279 -0.00069 0.00000 -0.03462 -0.03465 0.05814 D6 -3.04565 -0.00021 0.00000 -0.04022 -0.04022 -3.08587 D7 -3.02720 -0.00108 0.00000 -0.03585 -0.03580 -3.06300 D8 0.11755 -0.00060 0.00000 -0.04144 -0.04137 0.07617 D9 -0.14961 0.00130 0.00000 0.05247 0.05270 -0.09691 D10 3.12400 0.00038 0.00000 0.04924 0.04947 -3.10972 D11 2.97929 0.00117 0.00000 0.05614 0.05629 3.03558 D12 -0.03029 0.00024 0.00000 0.05292 0.05306 0.02277 D13 0.17808 -0.00156 0.00000 -0.07920 -0.07913 0.09894 D14 -2.88151 -0.00241 0.00000 -0.04073 -0.04044 -2.92196 D15 -3.09622 -0.00197 0.00000 -0.07704 -0.07694 3.11003 D16 0.12738 -0.00281 0.00000 -0.03856 -0.03825 0.08913 D17 -2.83480 -0.00187 0.00000 0.00477 0.00474 -2.83006 D18 -0.08334 -0.00151 0.00000 0.00204 0.00200 -0.08134 D19 0.44451 -0.00219 0.00000 0.00115 0.00118 0.44570 D20 -3.08721 -0.00183 0.00000 -0.00158 -0.00155 -3.08876 D21 -0.07896 0.00013 0.00000 0.05213 0.05208 -0.02688 D22 3.03252 0.00016 0.00000 0.06089 0.06077 3.09329 D23 2.98030 0.00261 0.00000 0.01489 0.01526 2.99556 D24 -0.19141 0.00265 0.00000 0.02365 0.02395 -0.16746 D25 2.82629 0.00595 0.00000 0.02840 0.02825 2.85454 D26 0.94445 0.00408 0.00000 0.01970 0.01992 0.96437 D27 -0.40439 -0.00374 0.00000 -0.05367 -0.05382 -0.45820 D28 -0.23107 0.00465 0.00000 0.06739 0.06729 -0.16377 D29 -2.11291 0.00278 0.00000 0.05869 0.05896 -2.05395 D30 2.82144 -0.00504 0.00000 -0.01468 -0.01478 2.80667 D31 -0.05820 0.00108 0.00000 0.00532 0.00533 -0.05287 D32 3.08010 0.00057 0.00000 0.01114 0.01113 3.09124 D33 3.11480 0.00103 0.00000 -0.00385 -0.00375 3.11105 D34 -0.03008 0.00053 0.00000 0.00198 0.00205 -0.02803 D35 1.84519 -0.00275 0.00000 -0.05608 -0.05607 1.78912 D36 2.42538 -0.00275 0.00000 -0.06516 -0.06518 2.36020 D37 -0.67382 -0.00778 0.00000 -0.05742 -0.05796 -0.73178 D38 -2.85351 -0.00548 0.00000 -0.05569 -0.05532 -2.90883 Item Value Threshold Converged? Maximum Force 0.023307 0.000450 NO RMS Force 0.004888 0.000300 NO Maximum Displacement 0.256478 0.001800 NO RMS Displacement 0.084027 0.001200 NO Predicted change in Energy=-2.740011D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.565238 -1.029767 0.443070 2 6 0 1.513817 -1.377559 -0.336889 3 6 0 0.575361 -0.380554 -0.844165 4 6 0 0.735075 0.990812 -0.382090 5 6 0 1.890506 1.302874 0.452053 6 6 0 2.780312 0.350727 0.820934 7 1 0 -1.057724 -0.071315 -2.226989 8 1 0 3.264196 -1.774924 0.822920 9 1 0 1.327168 -2.417052 -0.605783 10 6 0 -0.506364 -0.765469 -1.604121 11 1 0 2.019352 2.343502 0.750379 12 1 0 3.667292 0.587801 1.404010 13 1 0 -0.254541 2.868550 -0.043710 14 8 0 -1.836486 0.977554 0.258411 15 16 0 -2.071110 -0.445757 0.059095 16 8 0 -1.826392 -1.555777 0.920376 17 6 0 -0.237428 1.936192 -0.596420 18 1 0 -0.952473 1.906673 -1.411259 19 1 0 -0.647719 -1.795356 -1.905658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354542 0.000000 3 C 2.457247 1.460154 0.000000 4 C 2.848354 2.493524 1.455907 0.000000 5 C 2.428282 2.819405 2.498743 1.458834 0.000000 6 C 1.447342 2.435474 2.858170 2.457634 1.354404 7 H 4.601489 3.448416 2.162128 2.783145 4.213991 8 H 1.089994 2.137026 3.457351 3.936723 3.390782 9 H 2.134824 1.089811 2.183888 3.466143 3.908224 10 C 3.700755 2.462044 1.376888 2.473672 3.775034 11 H 3.430944 3.909478 3.471046 2.182114 1.090187 12 H 2.180470 3.395706 3.943607 3.456944 2.138813 13 H 4.835803 4.608958 3.447628 2.149359 2.701546 14 O 4.841344 4.138293 2.979452 2.650159 3.746172 15 S 4.688735 3.725153 2.797130 3.183246 4.348164 16 O 4.448699 3.573440 3.203618 3.839616 4.712382 17 C 4.210984 3.757015 2.467654 1.373115 2.455298 18 H 4.943228 4.245355 2.808429 2.178488 3.452395 19 H 4.052869 2.703300 2.150432 3.463540 4.647625 6 7 8 9 10 6 C 0.000000 7 H 4.919194 0.000000 8 H 2.180032 5.557267 0.000000 9 H 3.436240 3.717325 2.491104 0.000000 10 C 4.234267 1.083426 4.596373 2.662000 0.000000 11 H 2.134290 4.915736 4.303061 4.998117 4.646355 12 H 1.087619 5.995362 2.466296 4.306343 5.319736 13 H 4.037001 3.748949 5.890196 5.545748 3.962877 14 O 4.692991 2.807812 5.823380 4.720052 2.876870 15 S 4.975046 2.528505 5.551180 3.984515 2.305848 16 O 4.986619 3.563760 5.096235 3.607755 2.956374 17 C 3.691794 2.713250 5.296062 4.625882 2.895991 18 H 4.619235 2.142178 6.027105 4.953802 2.715980 19 H 4.877640 1.801021 4.769553 2.444660 1.082392 11 12 13 14 15 11 H 0.000000 12 H 2.495081 0.000000 13 H 2.465125 4.762193 0.000000 14 O 4.120113 5.635235 2.483887 0.000000 15 S 4.998972 5.983836 3.780890 1.456224 0.000000 16 O 5.479327 5.916874 4.793209 2.618409 1.426126 17 C 2.659478 4.589849 1.084008 2.051027 3.076650 18 H 3.700708 5.568428 1.811769 2.105360 2.991190 19 H 5.594457 5.937395 5.037208 3.712868 2.776277 16 17 18 19 16 O 0.000000 17 C 4.125449 0.000000 18 H 4.264835 1.084492 0.000000 19 H 3.071341 3.975789 3.747309 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.489968 -1.218553 -0.262835 2 6 0 -1.355856 -1.443118 0.442958 3 6 0 -0.472961 -0.349800 0.839442 4 6 0 -0.787327 0.982720 0.344235 5 6 0 -2.025714 1.160629 -0.406061 6 6 0 -2.853727 0.121832 -0.670078 7 1 0 1.226838 0.154124 2.076996 8 1 0 -3.147470 -2.035516 -0.560071 9 1 0 -1.058603 -2.450957 0.732075 10 6 0 0.692996 -0.609573 1.524193 11 1 0 -2.267890 2.173295 -0.729119 12 1 0 -3.799823 0.258303 -1.188916 13 1 0 0.004692 2.922178 -0.136339 14 8 0 1.719351 1.161648 -0.497132 15 16 0 2.092740 -0.227090 -0.267834 16 8 0 1.881949 -1.388586 -1.068041 17 6 0 0.111685 2.015416 0.447962 18 1 0 0.886346 2.080543 1.204125 19 1 0 0.946895 -1.610348 1.849087 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7016279 0.8094009 0.6758919 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 341.3497791829 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: "H:\Year 3\Transition state labs\XyleneTsoptpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999002 -0.041581 0.004876 0.015542 Ang= -5.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.483012377049E-02 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243998 0.000278721 0.000802470 2 6 -0.000329856 0.000205715 -0.000899794 3 6 0.000894864 0.000618565 0.000032103 4 6 0.001846480 -0.000964626 0.001205044 5 6 -0.000745395 0.000034684 0.000147275 6 6 0.000452989 -0.000275589 -0.000380876 7 1 0.001152557 -0.000042745 -0.001656752 8 1 0.000380949 0.000066678 -0.000506829 9 1 0.000263312 0.000074114 -0.000579300 10 6 -0.004376639 0.001584969 0.001883061 11 1 -0.000109995 0.000002100 0.000160422 12 1 -0.000371833 -0.000081245 0.000635964 13 1 0.000108747 0.000388994 -0.000324822 14 8 0.001576262 0.001776442 -0.000233861 15 16 0.001999462 -0.001808841 -0.001485300 16 8 -0.000817404 -0.000844278 0.001884067 17 6 -0.002403682 -0.000802821 -0.000027644 18 1 0.000636256 -0.000020250 -0.000946488 19 1 0.000086925 -0.000190589 0.000291260 ------------------------------------------------------------------- Cartesian Forces: Max 0.004376639 RMS 0.001097351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007170009 RMS 0.001564943 Search for a saddle point. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11715 0.00304 0.00515 0.00849 0.01080 Eigenvalues --- 0.01226 0.01614 0.01774 0.02203 0.02269 Eigenvalues --- 0.02371 0.02476 0.02784 0.03038 0.03282 Eigenvalues --- 0.03616 0.04914 0.06968 0.07448 0.08394 Eigenvalues --- 0.08807 0.10351 0.10723 0.10940 0.11161 Eigenvalues --- 0.11201 0.12749 0.14741 0.14837 0.16340 Eigenvalues --- 0.16869 0.20642 0.24952 0.26259 0.26377 Eigenvalues --- 0.26940 0.27233 0.27552 0.27962 0.28068 Eigenvalues --- 0.32993 0.39292 0.39952 0.43112 0.45206 Eigenvalues --- 0.49615 0.55550 0.64870 0.69913 0.71009 Eigenvalues --- 0.77361 Eigenvectors required to have negative eigenvalues: R17 D19 D27 D30 D17 1 -0.69144 0.27514 -0.24270 -0.21595 0.19580 D15 R18 D16 A26 D10 1 -0.17159 -0.14867 -0.14763 -0.14695 0.13733 RFO step: Lambda0=3.015911170D-04 Lambda=-1.89175825D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12719474 RMS(Int)= 0.00458796 Iteration 2 RMS(Cart)= 0.00832462 RMS(Int)= 0.00061196 Iteration 3 RMS(Cart)= 0.00002080 RMS(Int)= 0.00061183 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55971 0.00089 0.00000 -0.00127 -0.00108 2.55863 R2 2.73508 0.00060 0.00000 0.00302 0.00354 2.73863 R3 2.05979 0.00002 0.00000 0.00022 0.00022 2.06001 R4 2.75929 -0.00084 0.00000 0.00119 0.00086 2.76015 R5 2.05944 0.00003 0.00000 -0.00088 -0.00088 2.05856 R6 2.75127 -0.00260 0.00000 0.01160 0.01107 2.76233 R7 2.60194 0.00180 0.00000 -0.00829 -0.00829 2.59365 R8 2.75680 -0.00087 0.00000 -0.00015 -0.00031 2.75649 R9 2.59481 -0.00150 0.00000 -0.00900 -0.00900 2.58581 R10 2.55945 0.00045 0.00000 -0.00182 -0.00147 2.55798 R11 2.06015 0.00003 0.00000 0.00024 0.00024 2.06040 R12 2.05530 0.00002 0.00000 0.00024 0.00024 2.05555 R13 2.04738 0.00034 0.00000 -0.00029 -0.00029 2.04709 R14 2.04542 0.00009 0.00000 0.00018 0.00018 2.04560 R15 2.04848 0.00017 0.00000 -0.00220 -0.00220 2.04627 R16 2.75187 0.00235 0.00000 -0.00788 -0.00788 2.74398 R17 3.87588 -0.00330 0.00000 0.07738 0.07743 3.95331 R18 3.97855 0.00207 0.00000 0.11655 0.11650 4.09506 R19 2.69499 0.00165 0.00000 -0.00035 -0.00035 2.69464 R20 2.04939 -0.00065 0.00000 0.00157 0.00155 2.05095 A1 2.10665 0.00029 0.00000 0.00433 0.00331 2.10996 A2 2.12103 -0.00015 0.00000 -0.00074 -0.00028 2.12074 A3 2.05532 -0.00015 0.00000 -0.00332 -0.00286 2.05246 A4 2.12188 -0.00074 0.00000 0.00050 -0.00136 2.12052 A5 2.11755 0.00048 0.00000 0.00151 0.00239 2.11995 A6 2.04372 0.00026 0.00000 -0.00190 -0.00101 2.04271 A7 2.05149 0.00003 0.00000 0.00283 0.00011 2.05159 A8 2.10111 0.00251 0.00000 0.00355 0.00479 2.10589 A9 2.12313 -0.00255 0.00000 -0.00338 -0.00220 2.12093 A10 2.05992 0.00202 0.00000 0.00479 0.00216 2.06208 A11 2.11915 -0.00717 0.00000 -0.02143 -0.02033 2.09881 A12 2.09777 0.00511 0.00000 0.01287 0.01383 2.11160 A13 2.12432 -0.00138 0.00000 -0.00078 -0.00234 2.12197 A14 2.04234 0.00068 0.00000 -0.00129 -0.00060 2.04174 A15 2.11632 0.00070 0.00000 0.00246 0.00315 2.11947 A16 2.09648 -0.00016 0.00000 0.00305 0.00222 2.09869 A17 2.05902 0.00011 0.00000 -0.00228 -0.00189 2.05713 A18 2.12769 0.00005 0.00000 -0.00079 -0.00040 2.12729 A19 2.13887 -0.00025 0.00000 0.00970 0.00945 2.14833 A20 2.12041 -0.00040 0.00000 -0.00216 -0.00241 2.11799 A21 1.96384 0.00015 0.00000 0.00592 0.00566 1.96950 A22 2.12398 -0.00059 0.00000 -0.00429 -0.00411 2.11987 A23 1.97191 0.00059 0.00000 0.00790 0.00768 1.97958 A24 2.27897 -0.00134 0.00000 -0.00250 -0.00250 2.27647 A25 2.12207 0.00242 0.00000 0.01913 0.01916 2.14123 A26 1.73688 -0.00538 0.00000 -0.02803 -0.02799 1.70889 A27 2.17185 -0.00195 0.00000 -0.01927 -0.01926 2.15259 A28 1.74893 0.00195 0.00000 0.01077 0.01095 1.75987 A29 1.97806 -0.00034 0.00000 -0.00137 -0.00146 1.97660 D1 0.01912 0.00011 0.00000 -0.00012 -0.00028 0.01883 D2 -3.11299 0.00004 0.00000 -0.01461 -0.01485 -3.12784 D3 3.13948 0.00015 0.00000 0.01503 0.01495 -3.12876 D4 0.00737 0.00008 0.00000 0.00054 0.00038 0.00775 D5 0.05814 -0.00035 0.00000 -0.07638 -0.07643 -0.01829 D6 -3.08587 -0.00052 0.00000 -0.08630 -0.08638 3.11094 D7 -3.06300 -0.00038 0.00000 -0.09100 -0.09111 3.12907 D8 0.07617 -0.00055 0.00000 -0.10093 -0.10106 -0.02489 D9 -0.09691 0.00044 0.00000 0.11548 0.11529 0.01838 D10 -3.10972 0.00070 0.00000 0.08997 0.08968 -3.02004 D11 3.03558 0.00051 0.00000 0.12940 0.12925 -3.11835 D12 0.02277 0.00077 0.00000 0.10390 0.10364 0.12642 D13 0.09894 -0.00063 0.00000 -0.15361 -0.15364 -0.05470 D14 -2.92196 -0.00061 0.00000 -0.11890 -0.11929 -3.04125 D15 3.11003 -0.00049 0.00000 -0.12722 -0.12725 2.98278 D16 0.08913 -0.00048 0.00000 -0.09250 -0.09290 -0.00377 D17 -2.83006 0.00170 0.00000 0.00025 0.00010 -2.82996 D18 -0.08134 0.00015 0.00000 0.04376 0.04368 -0.03765 D19 0.44570 0.00176 0.00000 -0.02682 -0.02674 0.41896 D20 -3.08876 0.00021 0.00000 0.01669 0.01684 -3.07192 D21 -0.02688 0.00049 0.00000 0.08423 0.08418 0.05730 D22 3.09329 0.00060 0.00000 0.10483 0.10483 -3.08507 D23 2.99556 -0.00041 0.00000 0.04749 0.04711 3.04267 D24 -0.16746 -0.00029 0.00000 0.06810 0.06776 -0.09970 D25 2.85454 -0.00029 0.00000 0.10099 0.10085 2.95540 D26 0.96437 0.00016 0.00000 0.10014 0.10017 1.06454 D27 -0.45820 0.00070 0.00000 0.08953 0.08942 -0.36879 D28 -0.16377 -0.00005 0.00000 0.13707 0.13707 -0.02670 D29 -2.05395 0.00041 0.00000 0.13621 0.13639 -1.91756 D30 2.80667 0.00095 0.00000 0.12561 0.12564 2.93230 D31 -0.05287 0.00002 0.00000 0.03205 0.03197 -0.02089 D32 3.09124 0.00019 0.00000 0.04238 0.04233 3.13357 D33 3.11105 -0.00010 0.00000 0.01063 0.01046 3.12151 D34 -0.02803 0.00007 0.00000 0.02096 0.02082 -0.00721 D35 1.78912 0.00132 0.00000 0.03241 0.03238 1.82150 D36 2.36020 0.00153 0.00000 0.02105 0.02109 2.38129 D37 -0.73178 0.00326 0.00000 0.02729 0.02732 -0.70446 D38 -2.90883 0.00184 0.00000 0.01272 0.01279 -2.89604 Item Value Threshold Converged? Maximum Force 0.007170 0.000450 NO RMS Force 0.001565 0.000300 NO Maximum Displacement 0.501425 0.001800 NO RMS Displacement 0.128314 0.001200 NO Predicted change in Energy=-1.057205D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.577401 -1.035688 0.393487 2 6 0 1.565458 -1.371018 -0.441237 3 6 0 0.583518 -0.384885 -0.884763 4 6 0 0.744799 0.989222 -0.412988 5 6 0 1.828477 1.273343 0.521162 6 6 0 2.709060 0.316665 0.897510 7 1 0 -1.109034 -0.076253 -2.196516 8 1 0 3.317225 -1.768812 0.715254 9 1 0 1.450305 -2.387523 -0.815579 10 6 0 -0.513991 -0.769051 -1.613903 11 1 0 1.898230 2.292298 0.902805 12 1 0 3.523331 0.524851 1.588031 13 1 0 -0.216200 2.909950 -0.232823 14 8 0 -1.816805 1.017860 0.275729 15 16 0 -2.025408 -0.417695 0.211472 16 8 0 -1.787271 -1.431325 1.185718 17 6 0 -0.205775 1.931657 -0.696914 18 1 0 -0.912897 1.837939 -1.514900 19 1 0 -0.662345 -1.800378 -1.907382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353971 0.000000 3 C 2.456224 1.460610 0.000000 4 C 2.847647 2.499003 1.461763 0.000000 5 C 2.430805 2.826311 2.505247 1.458670 0.000000 6 C 1.449218 2.438923 2.861223 2.455211 1.353624 7 H 4.606347 3.451135 2.163489 2.784404 4.223287 8 H 1.090111 2.136445 3.456654 3.936630 3.392454 9 H 2.135332 1.089345 2.183270 3.473071 3.915588 10 C 3.695594 2.462036 1.372499 2.473514 3.770548 11 H 3.434555 3.916257 3.477236 2.181679 1.090315 12 H 2.181056 3.397869 3.947762 3.455424 2.137985 13 H 4.874888 4.641598 3.452609 2.155266 2.725377 14 O 4.851801 4.202438 3.012637 2.652728 3.662457 15 S 4.647676 3.772157 2.830071 3.169134 4.219946 16 O 4.453596 3.727118 3.317012 3.850492 4.564044 17 C 4.211909 3.756368 2.454513 1.368352 2.460745 18 H 4.907327 4.194330 2.752685 2.163906 3.461134 19 H 4.046566 2.701303 2.145121 3.463399 4.642174 6 7 8 9 10 6 C 0.000000 7 H 4.930034 0.000000 8 H 2.179975 5.561918 0.000000 9 H 3.439734 3.714724 2.492317 0.000000 10 C 4.227769 1.083274 4.593768 2.667439 0.000000 11 H 2.135556 4.925390 4.305964 5.005417 4.639449 12 H 1.087749 6.011899 2.462744 4.307749 5.312865 13 H 4.069389 3.683837 5.939255 5.583911 3.940953 14 O 4.621877 2.794641 5.858069 4.843717 2.908794 15 S 4.839950 2.598987 5.533808 4.125001 2.395793 16 O 4.832756 3.706176 5.137228 3.924462 3.146066 17 C 3.694138 2.663904 5.300869 4.627310 2.868743 18 H 4.610052 2.041372 5.989672 4.891656 2.639190 19 H 4.869873 1.804366 4.766150 2.449502 1.082486 11 12 13 14 15 11 H 0.000000 12 H 2.496868 0.000000 13 H 2.478298 4.794611 0.000000 14 O 3.977299 5.521073 2.529934 0.000000 15 S 4.818396 5.794118 3.813640 1.452054 0.000000 16 O 5.246744 5.673709 4.829823 2.612941 1.425942 17 C 2.667584 4.594160 1.082842 2.092003 3.107359 18 H 3.735530 5.570682 1.810612 2.167010 3.050562 19 H 5.586027 5.928278 5.019002 3.747161 2.873899 16 17 18 19 16 O 0.000000 17 C 4.165943 0.000000 18 H 4.329660 1.085314 0.000000 19 H 3.311937 3.949908 3.667993 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.516235 -1.153925 -0.236978 2 6 0 -1.454914 -1.384122 0.571629 3 6 0 -0.508271 -0.324096 0.908665 4 6 0 -0.759974 1.006896 0.359251 5 6 0 -1.894277 1.176069 -0.542112 6 6 0 -2.738569 0.154755 -0.818491 7 1 0 1.218192 0.152017 2.122473 8 1 0 -3.229471 -1.941950 -0.479168 9 1 0 -1.271825 -2.367293 1.003515 10 6 0 0.636648 -0.605596 1.611284 11 1 0 -2.032493 2.163447 -0.983436 12 1 0 -3.590138 0.277326 -1.484077 13 1 0 0.091643 2.956928 0.016762 14 8 0 1.766345 1.117046 -0.442341 15 16 0 2.051787 -0.299287 -0.297481 16 8 0 1.827031 -1.384472 -1.194794 17 6 0 0.151115 2.011471 0.541282 18 1 0 0.895031 2.005972 1.331512 19 1 0 0.850328 -1.607149 1.962008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6269682 0.8084454 0.6965724 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 340.7158488115 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: "H:\Year 3\Transition state labs\XyleneTsoptpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.002743 0.005986 0.014629 Ang= 1.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.498721195760E-02 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305437 -0.000628206 -0.000460628 2 6 0.000959483 -0.000236577 0.000677265 3 6 -0.002006165 -0.000845843 -0.003110359 4 6 -0.004146268 0.000744335 0.001825898 5 6 0.000963774 0.000038199 -0.000033492 6 6 -0.000359595 0.000592250 0.000112142 7 1 -0.000378678 -0.000590109 0.001105898 8 1 -0.000064278 -0.000014941 0.000065691 9 1 0.000047277 -0.000033096 0.000122329 10 6 0.002767817 -0.000766402 0.002391048 11 1 0.000254663 0.000083978 -0.000302958 12 1 0.000103723 0.000020429 -0.000135249 13 1 -0.000609085 -0.000843157 0.001288728 14 8 -0.001870519 -0.003909308 0.000428224 15 16 0.000396377 0.002052694 0.000845076 16 8 0.000428317 0.001335775 -0.002579077 17 6 0.004885798 0.001958088 -0.002907757 18 1 -0.000483925 0.000427443 0.000358717 19 1 -0.000583280 0.000614447 0.000308504 ------------------------------------------------------------------- Cartesian Forces: Max 0.004885798 RMS 0.001497858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003528335 RMS 0.001383457 Search for a saddle point. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05402 -0.00592 0.00644 0.00847 0.01078 Eigenvalues --- 0.01482 0.01681 0.01796 0.02059 0.02250 Eigenvalues --- 0.02276 0.02441 0.02803 0.03036 0.03263 Eigenvalues --- 0.03615 0.05326 0.07012 0.07355 0.08387 Eigenvalues --- 0.08810 0.10353 0.10731 0.10940 0.11161 Eigenvalues --- 0.11205 0.12856 0.14753 0.14876 0.16444 Eigenvalues --- 0.17276 0.22435 0.25209 0.26264 0.26389 Eigenvalues --- 0.26963 0.27235 0.27578 0.28004 0.28072 Eigenvalues --- 0.31670 0.39814 0.40320 0.43046 0.44794 Eigenvalues --- 0.49795 0.56453 0.64905 0.69968 0.71021 Eigenvalues --- 0.77527 Eigenvectors required to have negative eigenvalues: R17 D19 D27 D17 D36 1 -0.59656 0.28699 -0.26931 0.22264 0.19860 D35 D18 R18 D37 D30 1 0.19778 -0.18921 -0.17833 -0.17057 -0.15299 RFO step: Lambda0=3.283307838D-06 Lambda=-5.93129508D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.963 Iteration 1 RMS(Cart)= 0.09332618 RMS(Int)= 0.02426688 Iteration 2 RMS(Cart)= 0.04736210 RMS(Int)= 0.00211668 Iteration 3 RMS(Cart)= 0.00196197 RMS(Int)= 0.00081311 Iteration 4 RMS(Cart)= 0.00000371 RMS(Int)= 0.00081311 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55863 -0.00084 0.00000 -0.00700 -0.00711 2.55152 R2 2.73863 0.00006 0.00000 0.00760 0.00750 2.74613 R3 2.06001 -0.00001 0.00000 0.00011 0.00011 2.06012 R4 2.76015 0.00095 0.00000 0.01057 0.01056 2.77071 R5 2.05856 -0.00002 0.00000 0.00098 0.00098 2.05954 R6 2.76233 0.00191 0.00000 0.02371 0.02381 2.78615 R7 2.59365 -0.00326 0.00000 -0.02665 -0.02665 2.56700 R8 2.75649 0.00078 0.00000 0.01371 0.01381 2.77030 R9 2.58581 -0.00067 0.00000 -0.02384 -0.02384 2.56197 R10 2.55798 -0.00039 0.00000 -0.00657 -0.00656 2.55142 R11 2.06040 -0.00001 0.00000 0.00108 0.00108 2.06147 R12 2.05555 0.00000 0.00000 0.00104 0.00104 2.05659 R13 2.04709 -0.00076 0.00000 -0.00128 -0.00128 2.04581 R14 2.04560 -0.00059 0.00000 -0.00618 -0.00618 2.03942 R15 2.04627 -0.00020 0.00000 -0.00296 -0.00296 2.04331 R16 2.74398 -0.00339 0.00000 -0.03718 -0.03718 2.70681 R17 3.95331 0.00142 0.00000 0.21524 0.21423 4.16755 R18 4.09506 -0.00119 0.00000 0.06906 0.06966 4.16471 R19 2.69464 -0.00264 0.00000 -0.01635 -0.01635 2.67829 R20 2.05095 0.00047 0.00000 -0.00078 0.00007 2.05101 A1 2.10996 -0.00014 0.00000 -0.00148 -0.00168 2.10828 A2 2.12074 0.00007 0.00000 0.00270 0.00279 2.12354 A3 2.05246 0.00007 0.00000 -0.00124 -0.00115 2.05132 A4 2.12052 0.00037 0.00000 0.00350 0.00339 2.12390 A5 2.11995 -0.00029 0.00000 -0.00045 -0.00040 2.11954 A6 2.04271 -0.00007 0.00000 -0.00302 -0.00297 2.03974 A7 2.05159 0.00004 0.00000 -0.00013 -0.00001 2.05159 A8 2.10589 -0.00133 0.00000 -0.00815 -0.00825 2.09764 A9 2.12093 0.00117 0.00000 0.00925 0.00918 2.13012 A10 2.06208 -0.00130 0.00000 -0.01300 -0.01338 2.04870 A11 2.09881 0.00336 0.00000 0.01340 0.01246 2.11128 A12 2.11160 -0.00204 0.00000 -0.00973 -0.01045 2.10115 A13 2.12197 0.00076 0.00000 0.00654 0.00663 2.12860 A14 2.04174 -0.00036 0.00000 -0.00561 -0.00570 2.03604 A15 2.11947 -0.00040 0.00000 -0.00092 -0.00100 2.11847 A16 2.09869 0.00025 0.00000 0.00301 0.00292 2.10161 A17 2.05713 -0.00014 0.00000 -0.00342 -0.00339 2.05374 A18 2.12729 -0.00011 0.00000 0.00031 0.00034 2.12763 A19 2.14833 0.00028 0.00000 0.00040 -0.00010 2.14822 A20 2.11799 0.00060 0.00000 0.01583 0.01533 2.13333 A21 1.96950 -0.00047 0.00000 0.00044 -0.00008 1.96942 A22 2.11987 -0.00328 0.00000 -0.01336 -0.01708 2.10279 A23 1.97958 -0.00284 0.00000 -0.10021 -0.09562 1.88396 A24 2.27647 0.00157 0.00000 0.05000 0.05000 2.32647 A25 2.14123 -0.00157 0.00000 0.00187 0.00244 2.14367 A26 1.70889 -0.00216 0.00000 -0.06852 -0.06721 1.64168 A27 2.15259 0.00237 0.00000 0.01968 0.01843 2.17102 A28 1.75987 0.00248 0.00000 0.10676 0.10674 1.86661 A29 1.97660 -0.00052 0.00000 -0.01677 -0.01652 1.96009 D1 0.01883 0.00013 0.00000 0.02593 0.02588 0.04471 D2 -3.12784 0.00055 0.00000 0.03370 0.03377 -3.09408 D3 -3.12876 -0.00013 0.00000 0.02053 0.02045 -3.10831 D4 0.00775 0.00028 0.00000 0.02831 0.02834 0.03609 D5 -0.01829 -0.00020 0.00000 -0.03070 -0.03080 -0.04909 D6 3.11094 0.00001 0.00000 -0.03969 -0.03969 3.07125 D7 3.12907 0.00006 0.00000 -0.02553 -0.02560 3.10347 D8 -0.02489 0.00027 0.00000 -0.03451 -0.03449 -0.05938 D9 0.01838 0.00018 0.00000 0.00174 0.00184 0.02022 D10 -3.02004 0.00134 0.00000 -0.00938 -0.00917 -3.02921 D11 -3.11835 -0.00022 0.00000 -0.00571 -0.00572 -3.12406 D12 0.12642 0.00094 0.00000 -0.01683 -0.01672 0.10969 D13 -0.05470 -0.00038 0.00000 -0.02402 -0.02391 -0.07861 D14 -3.04125 -0.00034 0.00000 0.04406 0.04435 -2.99690 D15 2.98278 -0.00171 0.00000 -0.01389 -0.01379 2.96899 D16 -0.00377 -0.00167 0.00000 0.05419 0.05447 0.05070 D17 -2.82996 -0.00156 0.00000 -0.07671 -0.07680 -2.90675 D18 -0.03765 -0.00019 0.00000 -0.01699 -0.01696 -0.05462 D19 0.41896 -0.00028 0.00000 -0.08767 -0.08770 0.33126 D20 -3.07192 0.00110 0.00000 -0.02795 -0.02787 -3.09979 D21 0.05730 0.00036 0.00000 0.02022 0.02006 0.07737 D22 -3.08507 -0.00020 0.00000 0.03387 0.03359 -3.05148 D23 3.04267 0.00082 0.00000 -0.04625 -0.04565 2.99702 D24 -0.09970 0.00026 0.00000 -0.03260 -0.03212 -0.13182 D25 2.95540 -0.00252 0.00000 0.06998 0.06993 3.02532 D26 1.06454 -0.00348 0.00000 -0.01373 -0.01454 1.05001 D27 -0.36879 -0.00063 0.00000 0.10225 0.10277 -0.26602 D28 -0.02670 -0.00256 0.00000 0.14023 0.14040 0.11370 D29 -1.91756 -0.00353 0.00000 0.05652 0.05594 -1.86161 D30 2.93230 -0.00067 0.00000 0.17250 0.17324 3.10555 D31 -0.02089 -0.00010 0.00000 0.00644 0.00648 -0.01441 D32 3.13357 -0.00031 0.00000 0.01583 0.01579 -3.13383 D33 3.12151 0.00049 0.00000 -0.00781 -0.00767 3.11383 D34 -0.00721 0.00027 0.00000 0.00157 0.00163 -0.00558 D35 1.82150 -0.00087 0.00000 0.36568 0.36777 2.18926 D36 2.38129 -0.00148 0.00000 0.30229 0.30021 2.68149 D37 -0.70446 -0.00265 0.00000 -0.23738 -0.23903 -0.94349 D38 -2.89604 -0.00103 0.00000 -0.24929 -0.24896 3.13818 Item Value Threshold Converged? Maximum Force 0.003528 0.000450 NO RMS Force 0.001383 0.000300 NO Maximum Displacement 0.595786 0.001800 NO RMS Displacement 0.112186 0.001200 NO Predicted change in Energy=-2.069129D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.592853 -1.015976 0.397213 2 6 0 1.568220 -1.360917 -0.411615 3 6 0 0.590975 -0.373562 -0.880500 4 6 0 0.779357 1.026247 -0.457654 5 6 0 1.870264 1.306099 0.480799 6 6 0 2.733084 0.347446 0.880092 7 1 0 -1.134306 -0.087243 -2.131178 8 1 0 3.336717 -1.744228 0.720919 9 1 0 1.428028 -2.389184 -0.744499 10 6 0 -0.499801 -0.773262 -1.584554 11 1 0 1.945283 2.328717 0.853165 12 1 0 3.538305 0.554596 1.582308 13 1 0 -0.109451 2.972579 -0.322748 14 8 0 -1.730159 0.921852 0.446004 15 16 0 -2.049931 -0.446021 0.166036 16 8 0 -2.102547 -1.615129 0.965493 17 6 0 -0.166854 1.964162 -0.708694 18 1 0 -0.982631 1.838656 -1.413490 19 1 0 -0.659328 -1.803679 -1.862933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350208 0.000000 3 C 2.460236 1.466196 0.000000 4 C 2.861860 2.514553 1.474365 0.000000 5 C 2.433343 2.828535 2.512166 1.465977 0.000000 6 C 1.453189 2.438016 2.864990 2.463206 1.350152 7 H 4.598589 3.447142 2.150063 2.775365 4.217970 8 H 1.090169 2.134746 3.461555 3.950273 3.393028 9 H 2.132141 1.089862 2.186752 3.488298 3.918169 10 C 3.681144 2.449048 1.358398 2.478786 3.769169 11 H 3.437181 3.918577 3.484545 2.184962 1.090885 12 H 2.182894 3.395019 3.951411 3.463479 2.135518 13 H 4.871280 4.647759 3.463863 2.143919 2.709633 14 O 4.737721 4.101933 2.970753 2.669301 3.621037 15 S 4.683347 3.776471 2.841632 3.249835 4.305453 16 O 4.767464 3.928815 3.493457 4.160238 4.954971 17 C 4.209541 3.762298 2.463488 1.355736 2.449038 18 H 4.920535 4.212821 2.766627 2.162923 3.465683 19 H 4.037997 2.695242 2.138613 3.471758 4.643559 6 7 8 9 10 6 C 0.000000 7 H 4.920712 0.000000 8 H 2.182845 5.556087 0.000000 9 H 3.439711 3.713134 2.491287 0.000000 10 C 4.216872 1.082597 4.580049 2.652059 0.000000 11 H 2.132320 4.922097 4.306096 5.007861 4.641464 12 H 1.088300 6.002934 2.463173 4.305013 5.300803 13 H 4.051932 3.699089 5.934103 5.593766 3.971883 14 O 4.520942 2.831109 5.732085 4.728045 2.917252 15 S 4.900683 2.498856 5.568591 4.086705 2.361049 16 O 5.219418 3.586265 5.446290 3.998525 3.127343 17 C 3.680713 2.677253 5.298203 4.636437 2.893349 18 H 4.614192 2.060866 6.004126 4.912581 2.661673 19 H 4.864153 1.801031 4.759012 2.439419 1.079214 11 12 13 14 15 11 H 0.000000 12 H 2.493365 0.000000 13 H 2.453418 4.773049 0.000000 14 O 3.956504 5.402108 2.724547 0.000000 15 S 4.912540 5.851105 3.961212 1.432380 0.000000 16 O 5.652563 6.075144 5.165178 2.616260 1.417291 17 C 2.652061 4.578620 1.081275 2.205371 3.181212 18 H 3.735046 5.573372 1.799429 2.203870 2.975530 19 H 5.589086 5.920410 5.048483 3.729127 2.809578 16 17 18 19 16 O 0.000000 17 C 4.400129 0.000000 18 H 4.340784 1.085349 0.000000 19 H 3.180948 3.971325 3.684173 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.457300 -1.298302 -0.281908 2 6 0 -1.371352 -1.471572 0.501517 3 6 0 -0.509480 -0.348371 0.882733 4 6 0 -0.884535 0.993321 0.400086 5 6 0 -2.032423 1.087071 -0.506917 6 6 0 -2.782077 0.010038 -0.824607 7 1 0 1.207452 0.213322 2.048673 8 1 0 -3.115138 -2.128402 -0.540081 9 1 0 -1.093308 -2.455741 0.878215 10 6 0 0.645385 -0.573374 1.561634 11 1 0 -2.246449 2.071530 -0.925325 12 1 0 -3.629746 0.079311 -1.503619 13 1 0 -0.249783 3.023961 0.135552 14 8 0 1.586979 1.149366 -0.596126 15 16 0 2.083598 -0.152171 -0.262834 16 8 0 2.254616 -1.346860 -1.005926 17 6 0 -0.054541 2.052139 0.567521 18 1 0 0.793525 2.065210 1.244718 19 1 0 0.941055 -1.560202 1.883273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6470812 0.7838633 0.6667504 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 339.2863494762 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: "H:\Year 3\Transition state labs\XyleneTsoptpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999318 0.004526 0.008418 -0.035678 Ang= 4.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.366759720106E-02 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000671497 0.000316666 0.000812210 2 6 -0.000395083 0.000465916 -0.000488479 3 6 0.006772875 0.002076096 0.002274547 4 6 -0.003899349 -0.006488557 0.008247334 5 6 0.001650529 0.001471983 -0.002953418 6 6 0.000383648 -0.000411320 -0.000006901 7 1 0.000530226 0.000338491 -0.002932935 8 1 -0.000306883 0.000034032 0.000441234 9 1 0.000325813 0.000208713 -0.000594590 10 6 -0.001823054 -0.000527846 -0.005872725 11 1 0.000343189 0.000071618 -0.000605197 12 1 0.000176207 -0.000032390 -0.000345479 13 1 -0.001387128 -0.000436490 0.003185982 14 8 -0.004469373 0.002105873 0.001567287 15 16 -0.006640693 -0.000756864 0.005698172 16 8 0.001852068 -0.002309834 0.000582112 17 6 0.005476518 0.005563056 -0.008756723 18 1 0.001046096 0.000227205 0.000361203 19 1 -0.000307102 -0.001916349 -0.000613635 ------------------------------------------------------------------- Cartesian Forces: Max 0.008756723 RMS 0.003001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015249979 RMS 0.003765911 Search for a saddle point. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05807 0.00252 0.00678 0.00847 0.01086 Eigenvalues --- 0.01613 0.01733 0.01800 0.02132 0.02254 Eigenvalues --- 0.02278 0.02453 0.02803 0.03038 0.03287 Eigenvalues --- 0.03613 0.05315 0.07004 0.07388 0.08336 Eigenvalues --- 0.08751 0.10352 0.10731 0.10939 0.11158 Eigenvalues --- 0.11205 0.12824 0.14749 0.14870 0.16414 Eigenvalues --- 0.17287 0.22525 0.25295 0.26262 0.26405 Eigenvalues --- 0.26965 0.27215 0.27582 0.28006 0.28072 Eigenvalues --- 0.31747 0.39821 0.40398 0.43147 0.44746 Eigenvalues --- 0.49880 0.56684 0.64900 0.69965 0.71033 Eigenvalues --- 0.77905 Eigenvectors required to have negative eigenvalues: R17 D19 D27 D17 D30 1 -0.65274 0.30917 -0.30263 0.23856 -0.21831 R18 D18 R16 A24 D26 1 -0.20521 -0.17697 0.13551 -0.13361 -0.12975 RFO step: Lambda0=2.926167267D-03 Lambda=-4.74089686D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05407274 RMS(Int)= 0.00257084 Iteration 2 RMS(Cart)= 0.00258488 RMS(Int)= 0.00034324 Iteration 3 RMS(Cart)= 0.00000609 RMS(Int)= 0.00034321 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55152 0.00065 0.00000 0.00641 0.00635 2.55787 R2 2.74613 -0.00110 0.00000 -0.00711 -0.00716 2.73897 R3 2.06012 -0.00010 0.00000 -0.00017 -0.00017 2.05996 R4 2.77071 0.00011 0.00000 -0.00899 -0.00901 2.76170 R5 2.05954 -0.00006 0.00000 -0.00051 -0.00051 2.05903 R6 2.78615 0.00137 0.00000 -0.02237 -0.02232 2.76382 R7 2.56700 0.00679 0.00000 0.02546 0.02546 2.59246 R8 2.77030 0.00010 0.00000 -0.01074 -0.01067 2.75962 R9 2.56197 0.00543 0.00000 0.02202 0.02202 2.58399 R10 2.55142 -0.00002 0.00000 0.00572 0.00574 2.55715 R11 2.06147 -0.00012 0.00000 -0.00102 -0.00102 2.06045 R12 2.05659 -0.00010 0.00000 -0.00091 -0.00091 2.05568 R13 2.04581 0.00138 0.00000 0.00180 0.00180 2.04761 R14 2.03942 0.00203 0.00000 0.00586 0.00586 2.04528 R15 2.04331 0.00066 0.00000 0.00380 0.00380 2.04711 R16 2.70681 0.00277 0.00000 0.03025 0.03025 2.73706 R17 4.16755 0.00850 0.00000 -0.17047 -0.17064 3.99691 R18 4.16471 0.00219 0.00000 -0.03191 -0.03181 4.13290 R19 2.67829 0.00216 0.00000 0.01119 0.01119 2.68948 R20 2.05101 -0.00017 0.00000 -0.00213 -0.00200 2.04901 A1 2.10828 -0.00007 0.00000 0.00112 0.00091 2.10919 A2 2.12354 0.00015 0.00000 -0.00249 -0.00240 2.12114 A3 2.05132 -0.00007 0.00000 0.00144 0.00154 2.05285 A4 2.12390 0.00100 0.00000 -0.00152 -0.00169 2.12222 A5 2.11954 -0.00039 0.00000 -0.00087 -0.00079 2.11875 A6 2.03974 -0.00060 0.00000 0.00240 0.00247 2.04221 A7 2.05159 -0.00109 0.00000 -0.00030 -0.00038 2.05120 A8 2.09764 -0.00154 0.00000 0.00728 0.00723 2.10487 A9 2.13012 0.00285 0.00000 -0.00843 -0.00844 2.12168 A10 2.04870 -0.00009 0.00000 0.01254 0.01196 2.06066 A11 2.11128 0.00743 0.00000 -0.00222 -0.00293 2.10834 A12 2.10115 -0.00658 0.00000 0.00281 0.00214 2.10329 A13 2.12860 0.00088 0.00000 -0.00514 -0.00517 2.12344 A14 2.03604 -0.00052 0.00000 0.00506 0.00505 2.04108 A15 2.11847 -0.00036 0.00000 0.00021 0.00019 2.11866 A16 2.10161 -0.00034 0.00000 -0.00266 -0.00278 2.09883 A17 2.05374 0.00009 0.00000 0.00310 0.00314 2.05688 A18 2.12763 0.00025 0.00000 -0.00029 -0.00024 2.12739 A19 2.14822 0.00019 0.00000 -0.00356 -0.00468 2.14354 A20 2.13333 -0.00028 0.00000 -0.01081 -0.01192 2.12140 A21 1.96942 -0.00040 0.00000 -0.00653 -0.00772 1.96170 A22 2.10279 0.01073 0.00000 0.00634 0.00506 2.10785 A23 1.88396 0.00814 0.00000 0.02045 0.02191 1.90588 A24 2.32647 0.00071 0.00000 -0.02906 -0.02906 2.29741 A25 2.14367 -0.00182 0.00000 -0.00826 -0.00836 2.13531 A26 1.64168 0.01525 0.00000 0.03253 0.03261 1.67428 A27 2.17102 -0.00089 0.00000 -0.00539 -0.00566 2.16536 A28 1.86661 -0.01349 0.00000 -0.09268 -0.09288 1.77374 A29 1.96009 0.00255 0.00000 0.01338 0.01375 1.97384 D1 0.04471 -0.00134 0.00000 -0.01714 -0.01715 0.02756 D2 -3.09408 -0.00249 0.00000 -0.02490 -0.02481 -3.11888 D3 -3.10831 0.00012 0.00000 -0.00918 -0.00927 -3.11758 D4 0.03609 -0.00103 0.00000 -0.01694 -0.01693 0.01916 D5 -0.04909 0.00124 0.00000 0.03080 0.03068 -0.01841 D6 3.07125 0.00157 0.00000 0.03832 0.03822 3.10947 D7 3.10347 -0.00016 0.00000 0.02318 0.02313 3.12659 D8 -0.05938 0.00016 0.00000 0.03070 0.03067 -0.02871 D9 0.02022 -0.00091 0.00000 -0.02290 -0.02281 -0.00259 D10 -3.02921 -0.00369 0.00000 -0.00506 -0.00487 -3.03409 D11 -3.12406 0.00019 0.00000 -0.01548 -0.01547 -3.13954 D12 0.10969 -0.00258 0.00000 0.00236 0.00246 0.11215 D13 -0.07861 0.00318 0.00000 0.04822 0.04838 -0.03023 D14 -2.99690 0.00026 0.00000 -0.01767 -0.01768 -3.01458 D15 2.96899 0.00576 0.00000 0.03092 0.03115 3.00014 D16 0.05070 0.00284 0.00000 -0.03497 -0.03491 0.01579 D17 -2.90675 0.00356 0.00000 0.10051 0.10033 -2.80643 D18 -0.05462 0.00132 0.00000 0.00756 0.00772 -0.04689 D19 0.33126 0.00088 0.00000 0.11868 0.11851 0.44977 D20 -3.09979 -0.00136 0.00000 0.02573 0.02591 -3.07388 D21 0.07737 -0.00335 0.00000 -0.03706 -0.03716 0.04021 D22 -3.05148 -0.00268 0.00000 -0.04849 -0.04869 -3.10017 D23 2.99702 0.00143 0.00000 0.02775 0.02801 3.02503 D24 -0.13182 0.00210 0.00000 0.01632 0.01648 -0.11534 D25 3.02532 0.00461 0.00000 -0.07915 -0.07919 2.94614 D26 1.05001 0.01084 0.00000 0.01500 0.01475 1.06476 D27 -0.26602 0.00345 0.00000 -0.08042 -0.08040 -0.34642 D28 0.11370 0.00071 0.00000 -0.14822 -0.14808 -0.03438 D29 -1.86161 0.00693 0.00000 -0.05407 -0.05414 -1.91576 D30 3.10555 -0.00046 0.00000 -0.14949 -0.14930 2.95625 D31 -0.01441 0.00120 0.00000 -0.00182 -0.00192 -0.01633 D32 -3.13383 0.00087 0.00000 -0.00971 -0.00981 3.13954 D33 3.11383 0.00050 0.00000 0.01017 0.01015 3.12399 D34 -0.00558 0.00016 0.00000 0.00229 0.00226 -0.00332 D35 2.18926 -0.00200 0.00000 -0.16346 -0.16347 2.02579 D36 2.68149 -0.00206 0.00000 -0.13835 -0.13834 2.54315 D37 -0.94349 0.00055 0.00000 0.07106 0.07086 -0.87262 D38 3.13818 0.00018 0.00000 0.09487 0.09444 -3.05056 Item Value Threshold Converged? Maximum Force 0.015250 0.000450 NO RMS Force 0.003766 0.000300 NO Maximum Displacement 0.238170 0.001800 NO RMS Displacement 0.054224 0.001200 NO Predicted change in Energy=-1.211312D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.589332 -1.021900 0.403739 2 6 0 1.561453 -1.367641 -0.406242 3 6 0 0.584628 -0.382860 -0.866456 4 6 0 0.754041 0.998453 -0.416639 5 6 0 1.860009 1.295194 0.489639 6 6 0 2.739113 0.340920 0.873891 7 1 0 -1.095456 -0.090802 -2.192850 8 1 0 3.329964 -1.752821 0.728541 9 1 0 1.428405 -2.393660 -0.747986 10 6 0 -0.518108 -0.774843 -1.582248 11 1 0 1.945620 2.322464 0.844943 12 1 0 3.565331 0.558284 1.547290 13 1 0 -0.189849 2.921360 -0.217311 14 8 0 -1.759823 0.982491 0.371417 15 16 0 -2.053690 -0.417841 0.146603 16 8 0 -1.976513 -1.549901 1.005684 17 6 0 -0.198001 1.943199 -0.682758 18 1 0 -0.944746 1.849879 -1.463364 19 1 0 -0.673630 -1.808822 -1.861731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353566 0.000000 3 C 2.457765 1.461430 0.000000 4 C 2.850112 2.500084 1.462553 0.000000 5 C 2.430683 2.825319 2.506284 1.460329 0.000000 6 C 1.449398 2.438197 2.862599 2.457301 1.353187 7 H 4.602921 3.446949 2.160394 2.786044 4.225104 8 H 1.090081 2.136288 3.457988 3.939076 3.392379 9 H 2.134466 1.089589 2.183875 3.474332 3.914798 10 C 3.696129 2.461499 1.371872 2.474183 3.772692 11 H 3.434210 3.915344 3.478501 2.182763 1.090345 12 H 2.181116 3.397205 3.949243 3.457473 2.137706 13 H 4.864036 4.636624 3.455297 2.151333 2.710371 14 O 4.788922 4.142312 2.982107 2.634540 3.635236 15 S 4.689207 3.778494 2.826346 3.194759 4.285931 16 O 4.635522 3.813654 3.380286 3.996628 4.804141 17 C 4.212068 3.759495 2.461058 1.367388 2.455571 18 H 4.921676 4.213191 2.771355 2.169433 3.462448 19 H 4.049509 2.703458 2.146427 3.465159 4.645770 6 7 8 9 10 6 C 0.000000 7 H 4.929017 0.000000 8 H 2.180362 5.557083 0.000000 9 H 3.438948 3.709537 2.491331 0.000000 10 C 4.229307 1.083548 4.593892 2.665610 0.000000 11 H 2.134710 4.929522 4.305566 5.004673 4.642685 12 H 1.087819 6.011065 2.463119 4.306822 5.314670 13 H 4.053173 3.714297 5.927199 5.581200 3.953824 14 O 4.572146 2.858113 5.789249 4.776637 2.906353 15 S 4.906692 2.549158 5.577146 4.102333 2.339741 16 O 5.082293 3.624342 5.317582 3.921831 3.070025 17 C 3.690135 2.687557 5.300836 4.632256 2.880851 18 H 4.616334 2.078727 6.004752 4.914391 2.661826 19 H 4.873585 1.799770 4.768795 2.449697 1.082318 11 12 13 14 15 11 H 0.000000 12 H 2.495814 0.000000 13 H 2.459123 4.774864 0.000000 14 O 3.968635 5.469909 2.563325 0.000000 15 S 4.898105 5.872661 3.841432 1.448388 0.000000 16 O 5.513998 5.953975 4.967903 2.619591 1.423214 17 C 2.659478 4.588440 1.083285 2.115073 3.115434 18 H 3.729053 5.574321 1.808477 2.187037 2.994045 19 H 5.590535 5.932403 5.031182 3.736067 2.805852 16 17 18 19 16 O 0.000000 17 C 4.267984 0.000000 18 H 4.326574 1.084289 0.000000 19 H 3.160161 3.961548 3.690298 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495572 -1.229275 -0.273127 2 6 0 -1.404130 -1.446243 0.497470 3 6 0 -0.502099 -0.358745 0.870923 4 6 0 -0.818512 0.981341 0.377858 5 6 0 -1.987533 1.138428 -0.483115 6 6 0 -2.791686 0.093319 -0.786757 7 1 0 1.203023 0.139631 2.100345 8 1 0 -3.179837 -2.037132 -0.532792 9 1 0 -1.161581 -2.440666 0.870966 10 6 0 0.663740 -0.618964 1.545563 11 1 0 -2.183634 2.137799 -0.872542 12 1 0 -3.664444 0.206529 -1.426153 13 1 0 -0.065935 2.971367 0.059018 14 8 0 1.647309 1.158812 -0.532654 15 16 0 2.078941 -0.198510 -0.269599 16 8 0 2.067046 -1.368310 -1.080131 17 6 0 0.053649 2.018541 0.560345 18 1 0 0.840847 2.026133 1.305961 19 1 0 0.926519 -1.621921 1.856108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6592636 0.7964490 0.6761765 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 340.2041361373 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: "H:\Year 3\Transition state labs\XyleneTsoptpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 -0.008504 -0.005641 0.015247 Ang= -2.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.480015451672E-02 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046732 -0.000197372 -0.000224371 2 6 0.000084525 0.000043030 0.000125172 3 6 -0.000041574 -0.000114331 -0.000530455 4 6 -0.002567417 0.000199766 0.001509289 5 6 0.000704376 -0.000048905 -0.000363634 6 6 -0.000177966 0.000263639 0.000024931 7 1 -0.000164567 -0.000011587 0.000157017 8 1 -0.000171971 -0.000068809 0.000261798 9 1 0.000082506 0.000016010 -0.000134567 10 6 0.001342569 0.000024515 -0.001229879 11 1 0.000174785 0.000077043 -0.000231874 12 1 0.000185535 0.000050062 -0.000217005 13 1 -0.000518567 -0.000614417 0.000909616 14 8 -0.002265720 -0.001075119 -0.001404023 15 16 -0.001762105 0.001124617 0.002415533 16 8 0.001401807 -0.000268492 -0.000343902 17 6 0.003674327 0.000776769 -0.001238733 18 1 0.000243101 0.000115428 0.000206257 19 1 -0.000176910 -0.000291848 0.000308828 ------------------------------------------------------------------- Cartesian Forces: Max 0.003674327 RMS 0.000953148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002474099 RMS 0.000649865 Search for a saddle point. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04438 0.00166 0.00624 0.00845 0.01086 Eigenvalues --- 0.01588 0.01658 0.01783 0.02204 0.02281 Eigenvalues --- 0.02291 0.02460 0.02809 0.03037 0.03278 Eigenvalues --- 0.03541 0.05325 0.07026 0.07372 0.08379 Eigenvalues --- 0.08794 0.10352 0.10731 0.10940 0.11161 Eigenvalues --- 0.11205 0.12873 0.14752 0.14872 0.16447 Eigenvalues --- 0.17290 0.22426 0.25223 0.26264 0.26387 Eigenvalues --- 0.26965 0.27232 0.27576 0.28009 0.28073 Eigenvalues --- 0.31609 0.39823 0.40398 0.43084 0.44808 Eigenvalues --- 0.49854 0.56606 0.64906 0.69969 0.71032 Eigenvalues --- 0.77850 Eigenvectors required to have negative eigenvalues: R17 D27 D19 R18 D17 1 -0.66779 -0.30405 0.27876 -0.23657 0.21140 D30 D18 D15 A24 R16 1 -0.19980 -0.18749 -0.15289 -0.13647 0.12833 RFO step: Lambda0=2.305604486D-04 Lambda=-2.18840933D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06271682 RMS(Int)= 0.02906739 Iteration 2 RMS(Cart)= 0.05336628 RMS(Int)= 0.00262131 Iteration 3 RMS(Cart)= 0.00305202 RMS(Int)= 0.00119383 Iteration 4 RMS(Cart)= 0.00000645 RMS(Int)= 0.00119382 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55787 -0.00025 0.00000 0.00045 0.00040 2.55827 R2 2.73897 0.00001 0.00000 -0.00162 -0.00168 2.73729 R3 2.05996 0.00001 0.00000 0.00017 0.00017 2.06012 R4 2.76170 0.00007 0.00000 -0.00155 -0.00154 2.76016 R5 2.05903 0.00002 0.00000 0.00027 0.00027 2.05930 R6 2.76382 0.00084 0.00000 -0.00370 -0.00364 2.76019 R7 2.59246 -0.00033 0.00000 0.00580 0.00580 2.59827 R8 2.75962 0.00029 0.00000 0.00055 0.00060 2.76022 R9 2.58399 -0.00060 0.00000 -0.00179 -0.00179 2.58219 R10 2.55715 -0.00023 0.00000 -0.00001 -0.00002 2.55713 R11 2.06045 0.00001 0.00000 0.00036 0.00036 2.06081 R12 2.05568 0.00002 0.00000 0.00028 0.00028 2.05596 R13 2.04761 -0.00001 0.00000 0.00079 0.00079 2.04840 R14 2.04528 0.00022 0.00000 0.00166 0.00166 2.04695 R15 2.04711 -0.00017 0.00000 -0.00162 -0.00162 2.04549 R16 2.73706 -0.00108 0.00000 0.00783 0.00783 2.74488 R17 3.99691 0.00201 0.00000 0.00446 0.00386 4.00077 R18 4.13290 0.00015 0.00000 -0.08153 -0.08204 4.05087 R19 2.68948 0.00008 0.00000 0.00959 0.00959 2.69908 R20 2.04901 0.00007 0.00000 0.00079 0.00296 2.05197 A1 2.10919 -0.00002 0.00000 -0.00169 -0.00177 2.10742 A2 2.12114 0.00002 0.00000 0.00019 0.00022 2.12136 A3 2.05285 0.00000 0.00000 0.00150 0.00154 2.05439 A4 2.12222 0.00021 0.00000 0.00106 0.00105 2.12327 A5 2.11875 -0.00010 0.00000 -0.00141 -0.00141 2.11734 A6 2.04221 -0.00011 0.00000 0.00036 0.00037 2.04257 A7 2.05120 -0.00008 0.00000 0.00234 0.00231 2.05352 A8 2.10487 -0.00079 0.00000 -0.00794 -0.00810 2.09677 A9 2.12168 0.00089 0.00000 0.00273 0.00254 2.12422 A10 2.06066 -0.00040 0.00000 -0.00322 -0.00331 2.05735 A11 2.10834 0.00132 0.00000 0.00882 0.00854 2.11688 A12 2.10329 -0.00081 0.00000 -0.00011 -0.00043 2.10286 A13 2.12344 0.00026 0.00000 0.00272 0.00273 2.12617 A14 2.04108 -0.00013 0.00000 -0.00101 -0.00111 2.03998 A15 2.11866 -0.00013 0.00000 -0.00168 -0.00177 2.11689 A16 2.09883 0.00005 0.00000 -0.00053 -0.00059 2.09824 A17 2.05688 -0.00004 0.00000 0.00081 0.00081 2.05770 A18 2.12739 -0.00001 0.00000 -0.00016 -0.00015 2.12724 A19 2.14354 0.00019 0.00000 -0.00158 -0.00165 2.14190 A20 2.12140 -0.00008 0.00000 -0.00728 -0.00735 2.11405 A21 1.96170 0.00005 0.00000 0.00228 0.00220 1.96390 A22 2.10785 0.00133 0.00000 0.01330 0.01122 2.11907 A23 1.90588 0.00143 0.00000 0.13477 0.13955 2.04543 A24 2.29741 -0.00009 0.00000 -0.04138 -0.04138 2.25602 A25 2.13531 -0.00003 0.00000 0.00144 0.00157 2.13688 A26 1.67428 0.00247 0.00000 0.05210 0.05230 1.72658 A27 2.16536 -0.00004 0.00000 -0.00137 -0.00216 2.16320 A28 1.77374 -0.00213 0.00000 -0.03345 -0.03364 1.74010 A29 1.97384 0.00010 0.00000 0.00250 0.00297 1.97681 D1 0.02756 -0.00024 0.00000 -0.01970 -0.01971 0.00785 D2 -3.11888 -0.00040 0.00000 -0.01550 -0.01553 -3.13442 D3 -3.11758 -0.00005 0.00000 -0.02170 -0.02170 -3.13928 D4 0.01916 -0.00022 0.00000 -0.01750 -0.01753 0.00163 D5 -0.01841 0.00028 0.00000 0.02309 0.02309 0.00468 D6 3.10947 0.00039 0.00000 0.03264 0.03262 -3.14110 D7 3.12659 0.00010 0.00000 0.02502 0.02501 -3.13158 D8 -0.02871 0.00021 0.00000 0.03457 0.03454 0.00583 D9 -0.00259 -0.00019 0.00000 0.00275 0.00274 0.00015 D10 -3.03409 -0.00047 0.00000 0.03152 0.03143 -3.00266 D11 -3.13954 -0.00004 0.00000 -0.00127 -0.00126 -3.14080 D12 0.11215 -0.00032 0.00000 0.02750 0.02743 0.13958 D13 -0.03023 0.00059 0.00000 0.01094 0.01094 -0.01929 D14 -3.01458 -0.00011 0.00000 -0.02838 -0.02842 -3.04300 D15 3.00014 0.00076 0.00000 -0.01884 -0.01894 2.98120 D16 0.01579 0.00006 0.00000 -0.05817 -0.05830 -0.04251 D17 -2.80643 -0.00007 0.00000 0.02520 0.02523 -2.78120 D18 -0.04689 0.00045 0.00000 0.00422 0.00428 -0.04262 D19 0.44977 -0.00029 0.00000 0.05522 0.05516 0.50493 D20 -3.07388 0.00023 0.00000 0.03424 0.03421 -3.03967 D21 0.04021 -0.00057 0.00000 -0.00778 -0.00776 0.03245 D22 -3.10017 -0.00061 0.00000 -0.02728 -0.02724 -3.12741 D23 3.02503 0.00033 0.00000 0.03227 0.03211 3.05715 D24 -0.11534 0.00029 0.00000 0.01277 0.01263 -0.10271 D25 2.94614 0.00031 0.00000 -0.07279 -0.07268 2.87346 D26 1.06476 0.00120 0.00000 -0.06868 -0.06876 0.99600 D27 -0.34642 0.00056 0.00000 -0.05034 -0.05021 -0.39663 D28 -0.03438 -0.00045 0.00000 -0.11283 -0.11282 -0.14720 D29 -1.91576 0.00044 0.00000 -0.10871 -0.10891 -2.02466 D30 2.95625 -0.00020 0.00000 -0.09038 -0.09036 2.86589 D31 -0.01633 0.00013 0.00000 -0.00887 -0.00890 -0.02524 D32 3.13954 0.00002 0.00000 -0.01883 -0.01883 3.12071 D33 3.12399 0.00017 0.00000 0.01149 0.01143 3.13542 D34 -0.00332 0.00006 0.00000 0.00154 0.00150 -0.00182 D35 2.02579 -0.00161 0.00000 -0.40264 -0.39597 1.62983 D36 2.54315 -0.00133 0.00000 -0.31954 -0.32621 2.21694 D37 -0.87262 0.00097 0.00000 0.30707 0.30613 -0.56649 D38 -3.05056 0.00078 0.00000 0.29775 0.29746 -2.75311 Item Value Threshold Converged? Maximum Force 0.002474 0.000450 NO RMS Force 0.000650 0.000300 NO Maximum Displacement 0.561639 0.001800 NO RMS Displacement 0.096406 0.001200 NO Predicted change in Energy=-1.556981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.574028 -1.038933 0.400575 2 6 0 1.555910 -1.369763 -0.428096 3 6 0 0.577892 -0.380632 -0.873626 4 6 0 0.732946 0.990108 -0.393560 5 6 0 1.838846 1.273692 0.517512 6 6 0 2.723289 0.317882 0.885300 7 1 0 -1.105099 -0.099630 -2.202284 8 1 0 3.304249 -1.778204 0.730306 9 1 0 1.431001 -2.388958 -0.793010 10 6 0 -0.533237 -0.777831 -1.579386 11 1 0 1.931318 2.299261 0.876573 12 1 0 3.558473 0.532456 1.548701 13 1 0 -0.241343 2.890232 -0.137366 14 8 0 -1.902141 0.997861 0.157163 15 16 0 -2.042328 -0.447835 0.144775 16 8 0 -1.679307 -1.399778 1.145789 17 6 0 -0.200874 1.948666 -0.669781 18 1 0 -0.892372 1.898483 -1.505479 19 1 0 -0.683171 -1.815925 -1.849941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353776 0.000000 3 C 2.457948 1.460615 0.000000 4 C 2.852584 2.499491 1.460628 0.000000 5 C 2.429486 2.821717 2.502411 1.460646 0.000000 6 C 1.448511 2.436377 2.860852 2.459438 1.353174 7 H 4.603601 3.441214 2.162580 2.799539 4.236758 8 H 1.090169 2.136682 3.458154 3.941855 3.392162 9 H 2.133945 1.089734 2.183498 3.473460 3.911369 10 C 3.693713 2.457720 1.374944 2.476895 3.772599 11 H 3.432665 3.912139 3.475167 2.182479 1.090535 12 H 2.180961 3.396532 3.947818 3.459108 2.137733 13 H 4.863541 4.632732 3.451345 2.150662 2.714637 14 O 4.923806 4.231582 3.018830 2.692033 3.768410 15 S 4.661070 3.758384 2.811976 3.171692 4.262171 16 O 4.333175 3.597866 3.195566 3.728285 4.463135 17 C 4.215625 3.762536 2.464480 1.366438 2.454733 18 H 4.927208 4.223301 2.784830 2.168679 3.455778 19 H 4.034586 2.689644 2.145585 3.464138 4.638010 6 7 8 9 10 6 C 0.000000 7 H 4.935995 0.000000 8 H 2.180623 5.555182 0.000000 9 H 3.437108 3.695792 2.490496 0.000000 10 C 4.228501 1.083967 4.589306 2.659389 0.000000 11 H 2.133813 4.945085 4.304887 5.001721 4.644810 12 H 1.087969 6.018167 2.464457 4.306322 5.314497 13 H 4.056091 3.734867 5.926076 5.576419 3.952127 14 O 4.731507 2.721535 5.928029 4.845947 2.835945 15 S 4.883217 2.551143 5.540633 4.087959 2.314948 16 O 4.732976 3.637265 5.015143 3.796239 3.021072 17 C 3.691675 2.713246 5.304309 4.636074 2.893377 18 H 4.613797 2.126792 6.010690 4.928268 2.701314 19 H 4.861959 1.802176 4.749592 2.432117 1.083199 11 12 13 14 15 11 H 0.000000 12 H 2.494191 0.000000 13 H 2.469368 4.779178 0.000000 14 O 4.111763 5.654316 2.534968 0.000000 15 S 4.885890 5.856702 3.803398 1.452529 0.000000 16 O 5.176096 5.597339 4.703022 2.603020 1.428289 17 C 2.657136 4.589118 1.082428 2.117115 3.130123 18 H 3.715914 5.568129 1.810838 2.143626 3.090460 19 H 5.586070 5.920913 5.027528 3.664934 2.774503 16 17 18 19 16 O 0.000000 17 C 4.085846 0.000000 18 H 4.304302 1.085853 0.000000 19 H 3.184314 3.974611 3.736207 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.528150 -1.140704 -0.204698 2 6 0 -1.443469 -1.374387 0.570911 3 6 0 -0.487015 -0.317509 0.889665 4 6 0 -0.738576 1.012612 0.341097 5 6 0 -1.913860 1.190212 -0.507815 6 6 0 -2.773572 0.175498 -0.757477 7 1 0 1.263638 0.119123 2.081855 8 1 0 -3.242044 -1.930373 -0.439741 9 1 0 -1.246316 -2.362463 0.986071 10 6 0 0.685536 -0.620926 1.540458 11 1 0 -2.078606 2.186431 -0.919729 12 1 0 -3.659568 0.311563 -1.374058 13 1 0 0.124727 2.934061 -0.092597 14 8 0 1.851576 1.101753 -0.387056 15 16 0 2.061409 -0.332829 -0.298824 16 8 0 1.679924 -1.360165 -1.214826 17 6 0 0.164248 2.026543 0.496043 18 1 0 0.910386 2.058796 1.284279 19 1 0 0.902384 -1.632614 1.861058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6619053 0.8137633 0.6939729 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 341.3644069766 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: "H:\Year 3\Transition state labs\XyleneTsoptpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999619 0.002361 -0.009882 0.025678 Ang= 3.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.506576308931E-02 A.U. after 17 cycles NFock= 16 Conv=0.86D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148235 0.000104480 0.000185416 2 6 0.000008759 -0.000052551 -0.000175595 3 6 -0.000420364 -0.000123889 0.000778423 4 6 0.001765483 -0.001384891 0.000527712 5 6 -0.000526745 0.000555386 -0.000133725 6 6 0.000266981 -0.000184565 0.000074099 7 1 -0.000331387 0.000089917 0.000504963 8 1 0.000070844 0.000066842 -0.000095555 9 1 -0.000065017 0.000032159 0.000082953 10 6 0.000132669 -0.000545599 -0.000610827 11 1 -0.000152774 -0.000053454 0.000160337 12 1 -0.000099604 -0.000036347 0.000067487 13 1 0.000550864 0.000580145 -0.000147491 14 8 0.000582966 0.000976468 0.001525057 15 16 0.001334917 -0.000449507 -0.000507401 16 8 -0.001020132 0.000079198 -0.000365379 17 6 -0.002457095 0.000377590 -0.001621708 18 1 0.000021865 -0.000219004 0.000323175 19 1 0.000189535 0.000187621 -0.000571940 ------------------------------------------------------------------- Cartesian Forces: Max 0.002457095 RMS 0.000664256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001778146 RMS 0.000424006 Search for a saddle point. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04978 0.00549 0.00717 0.00859 0.01093 Eigenvalues --- 0.01498 0.01637 0.01785 0.02233 0.02282 Eigenvalues --- 0.02427 0.02473 0.02803 0.03036 0.03255 Eigenvalues --- 0.03540 0.05346 0.07033 0.07399 0.08382 Eigenvalues --- 0.08805 0.10354 0.10736 0.10941 0.11161 Eigenvalues --- 0.11206 0.12891 0.14753 0.14878 0.16450 Eigenvalues --- 0.17282 0.22600 0.25278 0.26264 0.26409 Eigenvalues --- 0.26969 0.27228 0.27587 0.28014 0.28073 Eigenvalues --- 0.32030 0.39830 0.40443 0.43244 0.44922 Eigenvalues --- 0.49912 0.56803 0.64906 0.69987 0.71047 Eigenvalues --- 0.77964 Eigenvectors required to have negative eigenvalues: R17 D19 D27 D17 R18 1 -0.63244 0.32210 -0.30018 0.25114 -0.21466 D30 D18 A24 D15 D26 1 -0.20969 -0.19906 -0.14236 -0.13811 -0.13414 RFO step: Lambda0=5.107930763D-08 Lambda=-6.46252807D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03379917 RMS(Int)= 0.00183495 Iteration 2 RMS(Cart)= 0.00328139 RMS(Int)= 0.00018453 Iteration 3 RMS(Cart)= 0.00001160 RMS(Int)= 0.00018445 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55827 0.00032 0.00000 0.00043 0.00043 2.55870 R2 2.73729 -0.00004 0.00000 0.00017 0.00017 2.73745 R3 2.06012 -0.00003 0.00000 -0.00012 -0.00012 2.06000 R4 2.76016 0.00010 0.00000 0.00016 0.00016 2.76032 R5 2.05930 -0.00005 0.00000 -0.00031 -0.00031 2.05898 R6 2.76019 0.00026 0.00000 -0.00071 -0.00070 2.75949 R7 2.59827 0.00043 0.00000 -0.00158 -0.00158 2.59669 R8 2.76022 -0.00029 0.00000 -0.00188 -0.00187 2.75835 R9 2.58219 0.00178 0.00000 0.00426 0.00426 2.58646 R10 2.55713 0.00021 0.00000 0.00078 0.00078 2.55791 R11 2.06081 -0.00001 0.00000 -0.00028 -0.00028 2.06053 R12 2.05596 -0.00004 0.00000 -0.00034 -0.00034 2.05563 R13 2.04840 -0.00006 0.00000 -0.00066 -0.00066 2.04774 R14 2.04695 -0.00006 0.00000 -0.00105 -0.00105 2.04590 R15 2.04549 0.00041 0.00000 0.00171 0.00171 2.04721 R16 2.74488 0.00035 0.00000 -0.00125 -0.00125 2.74363 R17 4.00077 -0.00061 0.00000 -0.03713 -0.03719 3.96358 R18 4.05087 -0.00002 0.00000 0.02106 0.02094 4.07180 R19 2.69908 -0.00057 0.00000 -0.00505 -0.00505 2.69402 R20 2.05197 -0.00046 0.00000 -0.00334 -0.00299 2.04897 A1 2.10742 0.00007 0.00000 0.00110 0.00110 2.10852 A2 2.12136 0.00000 0.00000 -0.00036 -0.00036 2.12100 A3 2.05439 -0.00006 0.00000 -0.00074 -0.00074 2.05365 A4 2.12327 0.00004 0.00000 -0.00076 -0.00075 2.12252 A5 2.11734 0.00000 0.00000 0.00067 0.00067 2.11801 A6 2.04257 -0.00004 0.00000 0.00008 0.00008 2.04266 A7 2.05352 -0.00030 0.00000 -0.00158 -0.00160 2.05192 A8 2.09677 0.00006 0.00000 0.00489 0.00485 2.10162 A9 2.12422 0.00029 0.00000 -0.00143 -0.00148 2.12274 A10 2.05735 0.00032 0.00000 0.00336 0.00336 2.06071 A11 2.11688 0.00079 0.00000 -0.00366 -0.00367 2.11321 A12 2.10286 -0.00110 0.00000 -0.00064 -0.00066 2.10220 A13 2.12617 -0.00005 0.00000 -0.00215 -0.00215 2.12401 A14 2.03998 0.00000 0.00000 0.00140 0.00139 2.04136 A15 2.11689 0.00005 0.00000 0.00087 0.00086 2.11775 A16 2.09824 -0.00007 0.00000 -0.00011 -0.00012 2.09812 A17 2.05770 0.00003 0.00000 -0.00001 -0.00001 2.05769 A18 2.12724 0.00004 0.00000 0.00011 0.00011 2.12735 A19 2.14190 -0.00006 0.00000 0.00065 0.00065 2.14255 A20 2.11405 0.00018 0.00000 0.00306 0.00305 2.11710 A21 1.96390 -0.00011 0.00000 -0.00138 -0.00139 1.96251 A22 2.11907 -0.00035 0.00000 -0.00373 -0.00386 2.11521 A23 2.04543 -0.00065 0.00000 -0.05464 -0.05416 1.99127 A24 2.25602 0.00133 0.00000 0.02301 0.02301 2.27904 A25 2.13688 -0.00057 0.00000 -0.00423 -0.00426 2.13262 A26 1.72658 0.00004 0.00000 -0.01804 -0.01809 1.70849 A27 2.16320 0.00025 0.00000 0.00118 0.00115 2.16435 A28 1.74010 0.00008 0.00000 0.00630 0.00624 1.74634 A29 1.97681 0.00028 0.00000 0.00159 0.00156 1.97836 D1 0.00785 -0.00004 0.00000 0.00738 0.00738 0.01523 D2 -3.13442 0.00001 0.00000 0.00750 0.00749 -3.12693 D3 -3.13928 -0.00002 0.00000 0.00677 0.00677 -3.13251 D4 0.00163 0.00004 0.00000 0.00688 0.00688 0.00851 D5 0.00468 -0.00010 0.00000 -0.00671 -0.00670 -0.00202 D6 -3.14110 -0.00007 0.00000 -0.01006 -0.01005 3.13203 D7 -3.13158 -0.00012 0.00000 -0.00611 -0.00612 -3.13770 D8 0.00583 -0.00009 0.00000 -0.00947 -0.00947 -0.00364 D9 0.00015 0.00019 0.00000 -0.00162 -0.00163 -0.00148 D10 -3.00266 -0.00020 0.00000 -0.01646 -0.01648 -3.01914 D11 -3.14080 0.00013 0.00000 -0.00173 -0.00173 3.14066 D12 0.13958 -0.00026 0.00000 -0.01657 -0.01659 0.12299 D13 -0.01929 -0.00019 0.00000 -0.00472 -0.00472 -0.02401 D14 -3.04300 -0.00022 0.00000 0.00435 0.00436 -3.03863 D15 2.98120 0.00018 0.00000 0.01089 0.01086 2.99206 D16 -0.04251 0.00015 0.00000 0.01997 0.01994 -0.02256 D17 -2.78120 -0.00036 0.00000 -0.01583 -0.01582 -2.79701 D18 -0.04262 -0.00034 0.00000 -0.00899 -0.00898 -0.05160 D19 0.50493 -0.00072 0.00000 -0.03130 -0.03131 0.47363 D20 -3.03967 -0.00070 0.00000 -0.02446 -0.02447 -3.06414 D21 0.03245 0.00006 0.00000 0.00547 0.00547 0.03791 D22 -3.12741 0.00013 0.00000 0.01252 0.01253 -3.11488 D23 3.05715 0.00022 0.00000 -0.00375 -0.00377 3.05337 D24 -0.10271 0.00029 0.00000 0.00330 0.00329 -0.09942 D25 2.87346 0.00057 0.00000 0.02722 0.02725 2.90071 D26 0.99600 0.00064 0.00000 0.03388 0.03387 1.02987 D27 -0.39663 0.00022 0.00000 0.01244 0.01244 -0.38420 D28 -0.14720 0.00043 0.00000 0.03627 0.03629 -0.11091 D29 -2.02466 0.00051 0.00000 0.04293 0.04291 -1.98175 D30 2.86589 0.00009 0.00000 0.02150 0.02148 2.88737 D31 -0.02524 0.00009 0.00000 0.00015 0.00015 -0.02509 D32 3.12071 0.00006 0.00000 0.00363 0.00364 3.12435 D33 3.13542 0.00002 0.00000 -0.00722 -0.00723 3.12819 D34 -0.00182 -0.00001 0.00000 -0.00373 -0.00374 -0.00556 D35 1.62983 0.00097 0.00000 0.14167 0.14280 1.77263 D36 2.21694 0.00066 0.00000 0.12341 0.12228 2.33922 D37 -0.56649 -0.00107 0.00000 -0.11450 -0.11452 -0.68101 D38 -2.75311 -0.00050 0.00000 -0.10619 -0.10617 -2.85927 Item Value Threshold Converged? Maximum Force 0.001778 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.173725 0.001800 NO RMS Displacement 0.034378 0.001200 NO Predicted change in Energy=-3.472591D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578748 -1.032653 0.402056 2 6 0 1.556004 -1.370971 -0.418224 3 6 0 0.576718 -0.384787 -0.867765 4 6 0 0.736573 0.988765 -0.398560 5 6 0 1.841458 1.280116 0.509700 6 6 0 2.727376 0.326410 0.880906 7 1 0 -1.107141 -0.095058 -2.192339 8 1 0 3.313595 -1.768041 0.729972 9 1 0 1.428003 -2.393254 -0.772781 10 6 0 -0.530111 -0.778456 -1.580596 11 1 0 1.928701 2.305891 0.869024 12 1 0 3.561033 0.543730 1.545040 13 1 0 -0.223412 2.899540 -0.165915 14 8 0 -1.843801 1.007516 0.235438 15 16 0 -2.035443 -0.428801 0.144972 16 8 0 -1.771238 -1.461106 1.092032 17 6 0 -0.203394 1.944121 -0.676196 18 1 0 -0.908028 1.880881 -1.497859 19 1 0 -0.677562 -1.812689 -1.864741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354003 0.000000 3 C 2.457703 1.460701 0.000000 4 C 2.849689 2.498041 1.460258 0.000000 5 C 2.429832 2.823259 2.503774 1.459655 0.000000 6 C 1.448599 2.437406 2.861640 2.457446 1.353588 7 H 4.603884 3.444964 2.161901 2.791343 4.229227 8 H 1.090103 2.136620 3.457840 3.938859 3.392193 9 H 2.134407 1.089568 2.183494 3.472200 3.912717 10 C 3.696016 2.460499 1.374108 2.474827 3.772453 11 H 3.433146 3.913467 3.476211 2.182374 1.090384 12 H 2.180890 3.397150 3.948406 3.457342 2.138020 13 H 4.861773 4.633275 3.452478 2.150989 2.709738 14 O 4.873294 4.200374 3.002412 2.657186 3.705492 15 S 4.660632 3.755444 2.801956 3.160537 4.252504 16 O 4.425158 3.655070 3.242247 3.809574 4.572197 17 C 4.214750 3.761895 2.463551 1.368694 2.455335 18 H 4.925034 4.220379 2.781139 2.170032 3.457006 19 H 4.043561 2.697469 2.146179 3.463757 4.642077 6 7 8 9 10 6 C 0.000000 7 H 4.932138 0.000000 8 H 2.180174 5.557129 0.000000 9 H 3.437968 3.704565 2.490907 0.000000 10 C 4.229768 1.083617 4.592611 2.663521 0.000000 11 H 2.134565 4.934859 4.305135 5.002818 4.643231 12 H 1.087790 6.013976 2.463706 4.306738 5.315566 13 H 4.052651 3.722229 5.924470 5.577555 3.952600 14 O 4.666497 2.766304 5.877671 4.825603 2.865913 15 S 4.878153 2.536957 5.545088 4.086172 2.316434 16 O 4.845339 3.618592 5.106939 3.818582 3.024789 17 C 3.692013 2.696979 5.303457 4.635040 2.887405 18 H 4.614224 2.103873 6.008324 4.924531 2.687330 19 H 4.869078 1.800588 4.760658 2.441891 1.082644 11 12 13 14 15 11 H 0.000000 12 H 2.495339 0.000000 13 H 2.460713 4.774854 0.000000 14 O 4.039676 5.580536 2.523193 0.000000 15 S 4.870034 5.850346 3.802362 1.451867 0.000000 16 O 5.284841 5.714692 4.795147 2.614022 1.425616 17 C 2.657896 4.589759 1.083334 2.097437 3.108292 18 H 3.718844 5.569534 1.811198 2.154705 3.050342 19 H 5.588272 5.928322 5.029649 3.704649 2.792478 16 17 18 19 16 O 0.000000 17 C 4.144917 0.000000 18 H 4.315268 1.084269 0.000000 19 H 3.172105 3.968765 3.718895 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.518289 -1.164090 -0.228140 2 6 0 -1.430013 -1.399152 0.542396 3 6 0 -0.486865 -0.336076 0.880019 4 6 0 -0.756789 0.999056 0.353791 5 6 0 -1.929321 1.177904 -0.496959 6 6 0 -2.776727 0.156722 -0.763960 7 1 0 1.252354 0.119673 2.080530 8 1 0 -3.225737 -1.956688 -0.472334 9 1 0 -1.219806 -2.392040 0.938811 10 6 0 0.682130 -0.627271 1.540949 11 1 0 -2.099409 2.176344 -0.900850 12 1 0 -3.660013 0.290297 -1.384645 13 1 0 0.070840 2.946307 -0.033506 14 8 0 1.775446 1.131059 -0.440564 15 16 0 2.058273 -0.285087 -0.290718 16 8 0 1.800798 -1.379954 -1.166706 17 6 0 0.138803 2.019961 0.524058 18 1 0 0.893630 2.041059 1.302152 19 1 0 0.908243 -1.634728 1.866557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6591670 0.8130790 0.6905819 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 341.2174785681 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: "H:\Year 3\Transition state labs\XyleneTsoptpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.001571 0.002789 -0.007657 Ang= -0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540113264299E-02 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 0.9998 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 0.000116687 0.000196794 0.000157026 2 6 -0.000243618 0.000119069 -0.000150506 3 6 0.001356098 0.000575593 0.000615660 4 6 0.000280658 -0.000737519 0.000395653 5 6 -0.000145203 0.000071002 -0.000191497 6 6 0.000064158 -0.000232616 -0.000038468 7 1 0.000007999 0.000095727 -0.000358765 8 1 0.000008594 -0.000002979 -0.000006606 9 1 0.000013202 -0.000007898 -0.000031382 10 6 -0.000747095 0.000027924 -0.000311130 11 1 0.000013353 0.000008516 -0.000017975 12 1 -0.000006865 -0.000005824 0.000021835 13 1 0.000046695 0.000045241 -0.000021587 14 8 0.000758748 0.000703280 0.000082917 15 16 -0.000837802 -0.000601861 -0.000320162 16 8 0.000156769 -0.000215357 0.000351400 17 6 -0.000680721 0.000092527 0.000027240 18 1 -0.000044408 0.000002542 -0.000248647 19 1 -0.000117250 -0.000134160 0.000044994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001356098 RMS 0.000361130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001016961 RMS 0.000256766 Search for a saddle point. Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 10 11 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05128 0.00296 0.00672 0.00853 0.01093 Eigenvalues --- 0.01490 0.01711 0.01829 0.02248 0.02284 Eigenvalues --- 0.02537 0.02754 0.02813 0.03034 0.03226 Eigenvalues --- 0.03432 0.05455 0.07031 0.07399 0.08391 Eigenvalues --- 0.08834 0.10356 0.10743 0.10940 0.11161 Eigenvalues --- 0.11207 0.12963 0.14753 0.14884 0.16447 Eigenvalues --- 0.17331 0.22918 0.25465 0.26264 0.26458 Eigenvalues --- 0.26981 0.27233 0.27610 0.28023 0.28075 Eigenvalues --- 0.32767 0.39846 0.40620 0.43692 0.45090 Eigenvalues --- 0.50111 0.57474 0.64907 0.69984 0.71096 Eigenvalues --- 0.78506 Eigenvectors required to have negative eigenvalues: R17 D27 D19 D17 R18 1 -0.65743 -0.28927 0.28524 0.22872 -0.21541 D18 D30 D20 D15 A24 1 -0.20830 -0.19710 -0.15178 -0.14692 -0.13675 RFO step: Lambda0=2.126968934D-06 Lambda=-4.77291398D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01593863 RMS(Int)= 0.00015927 Iteration 2 RMS(Cart)= 0.00030846 RMS(Int)= 0.00003073 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55870 0.00015 0.00000 0.00045 0.00046 2.55916 R2 2.73745 -0.00017 0.00000 -0.00050 -0.00048 2.73697 R3 2.06000 0.00001 0.00000 0.00001 0.00001 2.06001 R4 2.76032 -0.00021 0.00000 -0.00088 -0.00089 2.75944 R5 2.05898 0.00002 0.00000 0.00012 0.00012 2.05910 R6 2.75949 -0.00068 0.00000 -0.00166 -0.00167 2.75782 R7 2.59669 0.00102 0.00000 0.00187 0.00187 2.59856 R8 2.75835 -0.00015 0.00000 -0.00108 -0.00108 2.75727 R9 2.58646 0.00046 0.00000 0.00144 0.00144 2.58789 R10 2.55791 0.00012 0.00000 0.00047 0.00048 2.55839 R11 2.06053 0.00000 0.00000 -0.00011 -0.00011 2.06042 R12 2.05563 0.00001 0.00000 0.00000 0.00000 2.05562 R13 2.04774 0.00026 0.00000 0.00022 0.00022 2.04796 R14 2.04590 0.00013 0.00000 0.00044 0.00044 2.04634 R15 2.04721 0.00003 0.00000 0.00008 0.00008 2.04729 R16 2.74363 0.00090 0.00000 0.00162 0.00162 2.74525 R17 3.96358 -0.00006 0.00000 -0.00811 -0.00813 3.95545 R18 4.07180 0.00009 0.00000 0.00980 0.00979 4.08159 R19 2.69402 0.00042 0.00000 0.00103 0.00103 2.69505 R20 2.04897 0.00022 0.00000 0.00063 0.00069 2.04966 A1 2.10852 -0.00006 0.00000 0.00014 0.00013 2.10865 A2 2.12100 0.00003 0.00000 -0.00024 -0.00023 2.12077 A3 2.05365 0.00003 0.00000 0.00010 0.00011 2.05376 A4 2.12252 -0.00006 0.00000 -0.00037 -0.00040 2.12211 A5 2.11801 0.00003 0.00000 0.00009 0.00011 2.11812 A6 2.04266 0.00003 0.00000 0.00028 0.00029 2.04295 A7 2.05192 0.00013 0.00000 0.00012 0.00007 2.05199 A8 2.10162 0.00028 0.00000 0.00093 0.00096 2.10258 A9 2.12274 -0.00041 0.00000 -0.00126 -0.00123 2.12151 A10 2.06071 0.00010 0.00000 0.00129 0.00122 2.06193 A11 2.11321 -0.00019 0.00000 -0.00209 -0.00207 2.11113 A12 2.10220 0.00010 0.00000 0.00187 0.00189 2.10409 A13 2.12401 -0.00005 0.00000 -0.00067 -0.00070 2.12331 A14 2.04136 0.00002 0.00000 0.00050 0.00052 2.04188 A15 2.11775 0.00003 0.00000 0.00015 0.00017 2.11792 A16 2.09812 -0.00006 0.00000 -0.00002 -0.00003 2.09809 A17 2.05769 0.00003 0.00000 0.00011 0.00011 2.05780 A18 2.12735 0.00003 0.00000 -0.00008 -0.00007 2.12728 A19 2.14255 -0.00002 0.00000 0.00101 0.00100 2.14355 A20 2.11710 0.00005 0.00000 0.00118 0.00117 2.11828 A21 1.96251 -0.00006 0.00000 0.00041 0.00040 1.96291 A22 2.11521 0.00096 0.00000 0.00578 0.00574 2.12095 A23 1.99127 0.00055 0.00000 -0.01215 -0.01206 1.97921 A24 2.27904 -0.00036 0.00000 -0.00288 -0.00288 2.27616 A25 2.13262 -0.00012 0.00000 -0.00006 -0.00007 2.13255 A26 1.70849 0.00046 0.00000 -0.00233 -0.00233 1.70616 A27 2.16435 -0.00013 0.00000 -0.00113 -0.00114 2.16322 A28 1.74634 -0.00034 0.00000 -0.00273 -0.00273 1.74361 A29 1.97836 0.00023 0.00000 0.00078 0.00078 1.97915 D1 0.01523 -0.00001 0.00000 -0.00115 -0.00115 0.01408 D2 -3.12693 -0.00006 0.00000 -0.00276 -0.00275 -3.12968 D3 -3.13251 0.00003 0.00000 0.00015 0.00015 -3.13237 D4 0.00851 -0.00003 0.00000 -0.00146 -0.00145 0.00706 D5 -0.00202 0.00004 0.00000 0.00758 0.00757 0.00555 D6 3.13203 0.00002 0.00000 0.00936 0.00935 3.14139 D7 -3.13770 0.00000 0.00000 0.00633 0.00632 -3.13137 D8 -0.00364 -0.00002 0.00000 0.00810 0.00810 0.00446 D9 -0.00148 -0.00007 0.00000 -0.01451 -0.01450 -0.01598 D10 -3.01914 -0.00007 0.00000 -0.01258 -0.01257 -3.03171 D11 3.14066 -0.00002 0.00000 -0.01296 -0.01296 3.12770 D12 0.12299 -0.00002 0.00000 -0.01104 -0.01104 0.11196 D13 -0.02401 0.00012 0.00000 0.02342 0.02342 -0.00058 D14 -3.03863 0.00003 0.00000 0.01369 0.01370 -3.02493 D15 2.99206 0.00017 0.00000 0.02164 0.02164 3.01370 D16 -0.02256 0.00009 0.00000 0.01191 0.01192 -0.01064 D17 -2.79701 0.00024 0.00000 0.00091 0.00091 -2.79611 D18 -0.05160 0.00013 0.00000 0.00912 0.00912 -0.04247 D19 0.47363 0.00020 0.00000 0.00281 0.00281 0.47643 D20 -3.06414 0.00009 0.00000 0.01102 0.01103 -3.05312 D21 0.03791 -0.00010 0.00000 -0.01807 -0.01807 0.01984 D22 -3.11488 -0.00006 0.00000 -0.01976 -0.01977 -3.13465 D23 3.05337 -0.00004 0.00000 -0.00871 -0.00869 3.04468 D24 -0.09942 0.00000 0.00000 -0.01040 -0.01039 -0.10981 D25 2.90071 0.00022 0.00000 0.00164 0.00164 2.90235 D26 1.02987 0.00036 0.00000 0.00665 0.00664 1.03652 D27 -0.38420 0.00002 0.00000 -0.00208 -0.00208 -0.38628 D28 -0.11091 0.00013 0.00000 -0.00827 -0.00826 -0.11917 D29 -1.98175 0.00028 0.00000 -0.00326 -0.00325 -1.98500 D30 2.88737 -0.00007 0.00000 -0.01198 -0.01198 2.87539 D31 -0.02509 0.00002 0.00000 0.00245 0.00245 -0.02264 D32 3.12435 0.00004 0.00000 0.00060 0.00060 3.12494 D33 3.12819 -0.00002 0.00000 0.00421 0.00422 3.13241 D34 -0.00556 0.00000 0.00000 0.00237 0.00237 -0.00319 D35 1.77263 -0.00013 0.00000 0.02293 0.02309 1.79572 D36 2.33922 0.00005 0.00000 0.01687 0.01671 2.35593 D37 -0.68101 -0.00032 0.00000 -0.03668 -0.03668 -0.71769 D38 -2.85927 -0.00023 0.00000 -0.03509 -0.03510 -2.89437 Item Value Threshold Converged? Maximum Force 0.001017 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.053861 0.001800 NO RMS Displacement 0.015920 0.001200 NO Predicted change in Energy=-2.297801D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.577209 -1.031497 0.408971 2 6 0 1.552111 -1.370978 -0.408287 3 6 0 0.579246 -0.382860 -0.865926 4 6 0 0.736906 0.989090 -0.394050 5 6 0 1.850392 1.285221 0.501146 6 6 0 2.734998 0.330834 0.874648 7 1 0 -1.093882 -0.088548 -2.205573 8 1 0 3.307671 -1.768500 0.743022 9 1 0 1.418673 -2.395303 -0.755052 10 6 0 -0.523800 -0.773053 -1.588374 11 1 0 1.946606 2.314583 0.847515 12 1 0 3.575172 0.550847 1.529619 13 1 0 -0.230419 2.896372 -0.156878 14 8 0 -1.833016 1.000583 0.258383 15 16 0 -2.050061 -0.430969 0.140257 16 8 0 -1.799740 -1.483836 1.069096 17 6 0 -0.208583 1.941230 -0.667695 18 1 0 -0.913802 1.875912 -1.489172 19 1 0 -0.677601 -1.807974 -1.867485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354248 0.000000 3 C 2.457224 1.460231 0.000000 4 C 2.848566 2.496935 1.459374 0.000000 5 C 2.429802 2.823373 2.503436 1.459082 0.000000 6 C 1.448343 2.437480 2.861157 2.456678 1.353841 7 H 4.604552 3.446178 2.163477 2.791900 4.228749 8 H 1.090109 2.136709 3.457312 3.937774 3.392252 9 H 2.134742 1.089629 2.183313 3.471202 3.912885 10 C 3.697626 2.461610 1.375098 2.474053 3.773510 11 H 3.433108 3.913570 3.475882 2.182153 1.090329 12 H 2.180732 3.397303 3.947913 3.456633 2.138206 13 H 4.861185 4.631512 3.451329 2.151672 2.712670 14 O 4.858200 4.186625 2.999499 2.651471 3.702357 15 S 4.673807 3.762999 2.815666 3.173206 4.276574 16 O 4.449502 3.664737 3.258226 3.832849 4.616677 17 C 4.213900 3.760061 2.461985 1.369453 2.456810 18 H 4.923732 4.217978 2.778432 2.170388 3.457030 19 H 4.047093 2.700340 2.147960 3.463439 4.644245 6 7 8 9 10 6 C 0.000000 7 H 4.931933 0.000000 8 H 2.180019 5.557887 0.000000 9 H 3.438089 3.706489 2.491067 0.000000 10 C 4.231407 1.083732 4.594180 2.664455 0.000000 11 H 2.134844 4.933655 4.305228 5.002996 4.644347 12 H 1.087789 6.013364 2.463669 4.306972 5.317534 13 H 4.054593 3.721891 5.923591 5.574867 3.949676 14 O 4.657799 2.793494 5.859125 4.809633 2.875820 15 S 4.900660 2.556257 5.554962 4.085621 2.331235 16 O 4.888220 3.628846 5.125720 3.810048 3.032389 17 C 3.692813 2.696076 5.302477 4.632614 2.883461 18 H 4.613963 2.098753 6.007101 4.921651 2.679358 19 H 4.872332 1.801115 4.764314 2.444755 1.082875 11 12 13 14 15 11 H 0.000000 12 H 2.495648 0.000000 13 H 2.467128 4.777895 0.000000 14 O 4.044652 5.573760 2.516899 0.000000 15 S 4.900165 5.876865 3.804023 1.452723 0.000000 16 O 5.339682 5.765562 4.811654 2.613561 1.426160 17 C 2.660845 4.591095 1.083378 2.093136 3.109848 18 H 3.719473 5.569541 1.812005 2.159886 3.044310 19 H 5.590453 5.932152 5.025636 3.707059 2.794783 16 17 18 19 16 O 0.000000 17 C 4.156838 0.000000 18 H 4.314804 1.084632 0.000000 19 H 3.160343 3.964341 3.710785 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.511664 -1.179600 -0.238994 2 6 0 -1.419915 -1.409205 0.528698 3 6 0 -0.490851 -0.337903 0.877164 4 6 0 -0.768104 0.994550 0.350410 5 6 0 -1.949522 1.171190 -0.487427 6 6 0 -2.788033 0.143582 -0.759097 7 1 0 1.234132 0.133124 2.095031 8 1 0 -3.209010 -1.978580 -0.491340 9 1 0 -1.197575 -2.403316 0.915481 10 6 0 0.676407 -0.617963 1.547960 11 1 0 -2.135104 2.172742 -0.876360 12 1 0 -3.678033 0.274514 -1.370686 13 1 0 0.052733 2.945261 -0.037727 14 8 0 1.752578 1.137666 -0.459517 15 16 0 2.072297 -0.268803 -0.286225 16 8 0 1.839677 -1.382620 -1.146011 17 6 0 0.125354 2.018638 0.518874 18 1 0 0.880243 2.041850 1.297352 19 1 0 0.915785 -1.624849 1.866548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6615837 0.8090186 0.6865169 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 341.0050517457 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: "H:\Year 3\Transition state labs\XyleneTsoptpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000751 0.000954 -0.003639 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538722903030E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9998 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 -0.000063103 -0.000055619 -0.000012175 2 6 0.000121188 -0.000059541 -0.000020212 3 6 -0.000873642 -0.000334308 -0.000136880 4 6 0.000289505 0.000464213 -0.000632582 5 6 -0.000071378 -0.000083380 0.000230046 6 6 0.000022891 0.000069101 -0.000052262 7 1 0.000039138 -0.000061859 0.000315078 8 1 0.000010973 0.000001482 -0.000017872 9 1 0.000015757 0.000009120 -0.000009967 10 6 -0.000292154 -0.000044884 0.000747384 11 1 -0.000084930 -0.000030518 0.000114628 12 1 -0.000019958 -0.000001728 0.000025550 13 1 0.000061066 -0.000017169 -0.000023318 14 8 -0.000058118 -0.000005915 -0.000354819 15 16 0.000891822 0.000035975 -0.000260292 16 8 -0.000078347 0.000136645 -0.000170289 17 6 -0.000044389 -0.000146742 0.000249958 18 1 -0.000075072 -0.000032746 0.000113153 19 1 0.000208750 0.000157873 -0.000105129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891822 RMS 0.000254882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001813229 RMS 0.000414562 Search for a saddle point. Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 9 10 11 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05292 0.00454 0.00708 0.00864 0.01092 Eigenvalues --- 0.01606 0.01737 0.01821 0.02243 0.02274 Eigenvalues --- 0.02491 0.02693 0.02964 0.03026 0.03146 Eigenvalues --- 0.03389 0.05506 0.07027 0.07391 0.08440 Eigenvalues --- 0.08864 0.10356 0.10746 0.10940 0.11161 Eigenvalues --- 0.11207 0.12993 0.14752 0.14876 0.16435 Eigenvalues --- 0.17335 0.22814 0.25372 0.26263 0.26445 Eigenvalues --- 0.26981 0.27236 0.27607 0.28035 0.28077 Eigenvalues --- 0.33153 0.39847 0.40762 0.43989 0.45324 Eigenvalues --- 0.50318 0.58054 0.64905 0.70011 0.71145 Eigenvalues --- 0.79301 Eigenvectors required to have negative eigenvalues: R17 D19 D27 D17 D30 1 -0.67243 0.27795 -0.25897 0.22696 -0.22384 R18 D18 A24 R16 D37 1 -0.20435 -0.18200 -0.15382 0.14055 -0.13772 RFO step: Lambda0=2.294927151D-05 Lambda=-6.87439281D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01502590 RMS(Int)= 0.00010346 Iteration 2 RMS(Cart)= 0.00018177 RMS(Int)= 0.00001760 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55916 -0.00001 0.00000 -0.00033 -0.00033 2.55883 R2 2.73697 0.00012 0.00000 0.00038 0.00039 2.73736 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.75944 0.00006 0.00000 0.00050 0.00050 2.75993 R5 2.05910 -0.00001 0.00000 -0.00008 -0.00008 2.05902 R6 2.75782 0.00009 0.00000 0.00134 0.00133 2.75915 R7 2.59856 -0.00048 0.00000 -0.00122 -0.00122 2.59734 R8 2.75727 0.00001 0.00000 0.00094 0.00094 2.75820 R9 2.58789 -0.00041 0.00000 -0.00138 -0.00138 2.58652 R10 2.55839 0.00000 0.00000 -0.00039 -0.00038 2.55801 R11 2.06042 0.00000 0.00000 0.00009 0.00009 2.06052 R12 2.05562 0.00000 0.00000 0.00004 0.00004 2.05567 R13 2.04796 -0.00024 0.00000 0.00008 0.00008 2.04804 R14 2.04634 -0.00015 0.00000 -0.00032 -0.00032 2.04602 R15 2.04729 -0.00003 0.00000 -0.00017 -0.00017 2.04711 R16 2.74525 -0.00026 0.00000 -0.00129 -0.00129 2.74396 R17 3.95545 -0.00079 0.00000 0.01477 0.01476 3.97022 R18 4.08159 -0.00020 0.00000 -0.00129 -0.00129 4.08030 R19 2.69505 -0.00023 0.00000 -0.00042 -0.00042 2.69464 R20 2.04966 -0.00005 0.00000 -0.00015 -0.00013 2.04953 A1 2.10865 0.00004 0.00000 -0.00008 -0.00010 2.10855 A2 2.12077 -0.00002 0.00000 0.00018 0.00018 2.12096 A3 2.05376 -0.00002 0.00000 -0.00009 -0.00009 2.05367 A4 2.12211 -0.00006 0.00000 0.00021 0.00018 2.12229 A5 2.11812 0.00003 0.00000 0.00000 0.00001 2.11813 A6 2.04295 0.00004 0.00000 -0.00021 -0.00019 2.04276 A7 2.05199 0.00000 0.00000 0.00025 0.00019 2.05218 A8 2.10258 0.00008 0.00000 -0.00039 -0.00036 2.10222 A9 2.12151 -0.00010 0.00000 0.00036 0.00039 2.12190 A10 2.06193 0.00007 0.00000 -0.00104 -0.00111 2.06082 A11 2.11113 -0.00067 0.00000 0.00156 0.00158 2.11271 A12 2.10409 0.00057 0.00000 -0.00132 -0.00130 2.10278 A13 2.12331 -0.00009 0.00000 0.00051 0.00048 2.12379 A14 2.04188 0.00004 0.00000 -0.00040 -0.00039 2.04150 A15 2.11792 0.00004 0.00000 -0.00009 -0.00007 2.11785 A16 2.09809 0.00004 0.00000 0.00014 0.00013 2.09821 A17 2.05780 -0.00001 0.00000 -0.00017 -0.00016 2.05765 A18 2.12728 -0.00002 0.00000 0.00002 0.00002 2.12730 A19 2.14355 -0.00003 0.00000 -0.00029 -0.00030 2.14325 A20 2.11828 -0.00009 0.00000 -0.00036 -0.00036 2.11792 A21 1.96291 0.00010 0.00000 -0.00004 -0.00004 1.96287 A22 2.12095 -0.00158 0.00000 -0.00136 -0.00138 2.11957 A23 1.97921 -0.00101 0.00000 0.01091 0.01095 1.99016 A24 2.27616 0.00013 0.00000 0.00034 0.00034 2.27650 A25 2.13255 0.00020 0.00000 -0.00018 -0.00018 2.13237 A26 1.70616 -0.00181 0.00000 -0.00049 -0.00049 1.70567 A27 2.16322 0.00019 0.00000 0.00062 0.00062 2.16384 A28 1.74361 0.00134 0.00000 0.00492 0.00492 1.74853 A29 1.97915 -0.00034 0.00000 -0.00006 -0.00006 1.97909 D1 0.01408 0.00008 0.00000 0.00103 0.00103 0.01511 D2 -3.12968 0.00021 0.00000 0.00133 0.00133 -3.12835 D3 -3.13237 -0.00005 0.00000 0.00077 0.00077 -3.13160 D4 0.00706 0.00008 0.00000 0.00107 0.00107 0.00813 D5 0.00555 -0.00013 0.00000 -0.00847 -0.00847 -0.00292 D6 3.14139 -0.00014 0.00000 -0.01034 -0.01034 3.13104 D7 -3.13137 0.00000 0.00000 -0.00821 -0.00821 -3.13959 D8 0.00446 -0.00001 0.00000 -0.01009 -0.01009 -0.00563 D9 -0.01598 0.00019 0.00000 0.01462 0.01463 -0.00135 D10 -3.03171 0.00039 0.00000 0.01262 0.01263 -3.01908 D11 3.12770 0.00007 0.00000 0.01434 0.01434 -3.14115 D12 0.11196 0.00027 0.00000 0.01234 0.01234 0.12430 D13 -0.00058 -0.00040 0.00000 -0.02265 -0.02265 -0.02323 D14 -3.02493 -0.00014 0.00000 -0.01481 -0.01480 -3.03973 D15 3.01370 -0.00060 0.00000 -0.02069 -0.02068 2.99302 D16 -0.01064 -0.00033 0.00000 -0.01284 -0.01283 -0.02348 D17 -2.79611 -0.00027 0.00000 -0.00057 -0.00057 -2.79668 D18 -0.04247 -0.00031 0.00000 -0.00277 -0.00278 -0.04525 D19 0.47643 -0.00006 0.00000 -0.00264 -0.00264 0.47380 D20 -3.05312 -0.00010 0.00000 -0.00484 -0.00484 -3.05796 D21 0.01984 0.00037 0.00000 0.01626 0.01626 0.03610 D22 -3.13465 0.00029 0.00000 0.01861 0.01860 -3.11605 D23 3.04468 0.00002 0.00000 0.00865 0.00866 3.05334 D24 -0.10981 -0.00006 0.00000 0.01100 0.01100 -0.09881 D25 2.90235 -0.00065 0.00000 0.00380 0.00380 2.90615 D26 1.03652 -0.00109 0.00000 -0.00184 -0.00184 1.03468 D27 -0.38628 -0.00021 0.00000 0.00719 0.00719 -0.37909 D28 -0.11917 -0.00034 0.00000 0.01181 0.01182 -0.10736 D29 -1.98500 -0.00078 0.00000 0.00618 0.00618 -1.97882 D30 2.87539 0.00010 0.00000 0.01521 0.01521 2.89060 D31 -0.02264 -0.00010 0.00000 -0.00057 -0.00057 -0.02322 D32 3.12494 -0.00009 0.00000 0.00138 0.00138 3.12632 D33 3.13241 -0.00002 0.00000 -0.00302 -0.00302 3.12939 D34 -0.00319 -0.00001 0.00000 -0.00107 -0.00107 -0.00426 D35 1.79572 0.00010 0.00000 -0.02185 -0.02178 1.77394 D36 2.35593 -0.00006 0.00000 -0.01737 -0.01745 2.33849 D37 -0.71769 0.00029 0.00000 0.02557 0.02557 -0.69212 D38 -2.89437 0.00026 0.00000 0.02450 0.02449 -2.86988 Item Value Threshold Converged? Maximum Force 0.001813 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.044249 0.001800 NO RMS Displacement 0.015044 0.001200 NO Predicted change in Energy=-2.309090D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.579392 -1.032225 0.402236 2 6 0 1.557275 -1.370479 -0.418972 3 6 0 0.578264 -0.384299 -0.868448 4 6 0 0.737367 0.988944 -0.398646 5 6 0 1.842087 1.280622 0.509585 6 6 0 2.727344 0.326612 0.881779 7 1 0 -1.105429 -0.093380 -2.194370 8 1 0 3.314723 -1.767396 0.729579 9 1 0 1.430444 -2.392354 -0.775184 10 6 0 -0.528602 -0.777011 -1.582412 11 1 0 1.929465 2.306512 0.868524 12 1 0 3.559956 0.543590 1.547370 13 1 0 -0.220584 2.901162 -0.170983 14 8 0 -1.841274 1.005211 0.242505 15 16 0 -2.043263 -0.429628 0.148395 16 8 0 -1.778004 -1.464803 1.092512 17 6 0 -0.202502 1.943969 -0.677898 18 1 0 -0.908635 1.877832 -1.498433 19 1 0 -0.679945 -1.811725 -1.862975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354076 0.000000 3 C 2.457428 1.460494 0.000000 4 C 2.849490 2.497907 1.460077 0.000000 5 C 2.429898 2.823415 2.503634 1.459577 0.000000 6 C 1.448548 2.437444 2.861334 2.457271 1.353640 7 H 4.604530 3.445724 2.162759 2.791406 4.229315 8 H 1.090111 2.136665 3.457579 3.938663 3.392266 9 H 2.134560 1.089587 2.183390 3.472076 3.912905 10 C 3.696429 2.461033 1.374453 2.474384 3.772329 11 H 3.433219 3.913622 3.476101 2.182385 1.090378 12 H 2.180833 3.397189 3.948118 3.457214 2.138057 13 H 4.862096 4.633487 3.452371 2.150832 2.709970 14 O 4.870210 4.198999 3.003185 2.657203 3.703287 15 S 4.668671 3.764436 2.812193 3.169149 4.260440 16 O 4.432889 3.663000 3.250362 3.817266 4.580635 17 C 4.214659 3.761572 2.463075 1.368725 2.455705 18 H 4.924155 4.218706 2.779387 2.170018 3.457639 19 H 4.045006 2.699073 2.147026 3.463636 4.642444 6 7 8 9 10 6 C 0.000000 7 H 4.932467 0.000000 8 H 2.180149 5.557837 0.000000 9 H 3.438059 3.705404 2.491062 0.000000 10 C 4.229824 1.083777 4.593181 2.664360 0.000000 11 H 2.134663 4.934712 4.305226 5.003013 4.642983 12 H 1.087811 6.014330 2.463651 4.306837 5.315621 13 H 4.053010 3.720797 5.924934 5.577836 3.951703 14 O 4.662772 2.772495 5.874427 4.825275 2.868753 15 S 4.885534 2.545809 5.552964 4.095354 2.326062 16 O 4.853014 3.624465 5.114602 3.826588 3.031383 17 C 3.692212 2.695507 5.303404 4.634617 2.885865 18 H 4.614329 2.099699 6.007369 4.922283 2.683220 19 H 4.869885 1.800991 4.762423 2.444210 1.082706 11 12 13 14 15 11 H 0.000000 12 H 2.495441 0.000000 13 H 2.461076 4.775287 0.000000 14 O 4.037791 5.575756 2.528287 0.000000 15 S 4.877255 5.856650 3.810291 1.452039 0.000000 16 O 5.293233 5.721395 4.804542 2.612945 1.425940 17 C 2.658598 4.590095 1.083286 2.100948 3.115305 18 H 3.720358 5.570047 1.811834 2.159201 3.053489 19 H 5.588379 5.929141 5.028434 3.703627 2.795431 16 17 18 19 16 O 0.000000 17 C 4.151660 0.000000 18 H 4.317639 1.084563 0.000000 19 H 3.171906 3.967064 3.714569 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.517973 -1.167539 -0.230188 2 6 0 -1.431041 -1.400214 0.543092 3 6 0 -0.490386 -0.335399 0.881293 4 6 0 -0.760942 0.998619 0.353071 5 6 0 -1.932349 1.175300 -0.499545 6 6 0 -2.777093 0.152245 -0.768072 7 1 0 1.246153 0.125269 2.085346 8 1 0 -3.224243 -1.961233 -0.474267 9 1 0 -1.220921 -2.392046 0.942239 10 6 0 0.678138 -0.623213 1.545248 11 1 0 -2.103564 2.173299 -0.904027 12 1 0 -3.658693 0.283587 -1.391662 13 1 0 0.062300 2.948509 -0.029395 14 8 0 1.770266 1.131160 -0.444519 15 16 0 2.065579 -0.282143 -0.290301 16 8 0 1.810466 -1.380819 -1.162730 17 6 0 0.132769 2.020841 0.525559 18 1 0 0.888011 2.040857 1.303687 19 1 0 0.909089 -1.630515 1.868138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576109 0.8108533 0.6892537 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 341.0839245144 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: "H:\Year 3\Transition state labs\XyleneTsoptpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000177 -0.000355 0.002819 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540734936567E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 0.9998 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 0.000008316 -0.000000991 -0.000017416 2 6 0.000022012 -0.000009564 -0.000009980 3 6 -0.000109358 -0.000030119 -0.000013785 4 6 -0.000070167 0.000054661 0.000104539 5 6 0.000024932 0.000003621 -0.000003912 6 6 -0.000007088 0.000008177 0.000007912 7 1 0.000031348 -0.000009915 0.000038147 8 1 -0.000012916 -0.000004971 0.000016722 9 1 -0.000006785 -0.000003883 0.000008425 10 6 -0.000145477 -0.000003766 0.000075166 11 1 0.000006663 0.000001325 -0.000009712 12 1 0.000007768 0.000004040 -0.000011586 13 1 -0.000075149 -0.000012288 0.000027375 14 8 0.000069420 0.000110047 0.000051443 15 16 0.000223414 -0.000023440 -0.000172993 16 8 -0.000052182 -0.000001068 0.000018968 17 6 0.000049025 -0.000090289 -0.000088289 18 1 -0.000023790 -0.000007314 0.000020832 19 1 0.000060016 0.000015737 -0.000041857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223414 RMS 0.000059042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000421327 RMS 0.000087059 Search for a saddle point. Step number 17 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 10 11 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03948 -0.00103 0.00555 0.00842 0.01109 Eigenvalues --- 0.01541 0.01602 0.01821 0.02242 0.02265 Eigenvalues --- 0.02511 0.02710 0.02817 0.03024 0.03122 Eigenvalues --- 0.03394 0.05679 0.07054 0.07317 0.08447 Eigenvalues --- 0.08957 0.10358 0.10751 0.10940 0.11161 Eigenvalues --- 0.11209 0.13063 0.14753 0.14880 0.16437 Eigenvalues --- 0.17439 0.23127 0.25458 0.26263 0.26467 Eigenvalues --- 0.26995 0.27235 0.27624 0.28048 0.28085 Eigenvalues --- 0.33089 0.39846 0.40979 0.44305 0.45251 Eigenvalues --- 0.50501 0.58751 0.64908 0.69985 0.71176 Eigenvalues --- 0.79831 Eigenvectors required to have negative eigenvalues: R17 D19 D27 D17 D30 1 -0.68440 0.28752 -0.25488 0.24002 -0.21849 R18 D37 A24 D18 R16 1 -0.18725 -0.15959 -0.15925 -0.15299 0.13695 RFO step: Lambda0=1.747527519D-06 Lambda=-1.03769389D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.948 Iteration 1 RMS(Cart)= 0.08348601 RMS(Int)= 0.02208088 Iteration 2 RMS(Cart)= 0.05865287 RMS(Int)= 0.00288304 Iteration 3 RMS(Cart)= 0.00444883 RMS(Int)= 0.00107604 Iteration 4 RMS(Cart)= 0.00001756 RMS(Int)= 0.00107602 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55883 0.00001 0.00000 0.00195 0.00190 2.56073 R2 2.73736 0.00003 0.00000 0.00012 0.00013 2.73749 R3 2.06001 0.00000 0.00000 0.00056 0.00056 2.06058 R4 2.75993 0.00001 0.00000 -0.00546 -0.00552 2.75442 R5 2.05902 0.00000 0.00000 0.00031 0.00031 2.05933 R6 2.75915 0.00002 0.00000 0.00356 0.00356 2.76270 R7 2.59734 0.00001 0.00000 0.00723 0.00723 2.60457 R8 2.75820 0.00000 0.00000 -0.00220 -0.00215 2.75605 R9 2.58652 -0.00012 0.00000 -0.00749 -0.00749 2.57902 R10 2.55801 0.00000 0.00000 0.00032 0.00038 2.55839 R11 2.06052 0.00000 0.00000 -0.00032 -0.00032 2.06019 R12 2.05567 0.00000 0.00000 0.00084 0.00084 2.05651 R13 2.04804 -0.00004 0.00000 0.00072 0.00072 2.04877 R14 2.04602 -0.00001 0.00000 0.00130 0.00130 2.04732 R15 2.04711 0.00000 0.00000 -0.00360 -0.00360 2.04351 R16 2.74396 0.00001 0.00000 0.00986 0.00986 2.75382 R17 3.97022 -0.00025 0.00000 0.09096 0.09032 4.06053 R18 4.08030 -0.00001 0.00000 0.15647 0.15638 4.23667 R19 2.69464 0.00000 0.00000 0.00995 0.00995 2.70459 R20 2.04953 -0.00003 0.00000 0.00027 0.00172 2.05125 A1 2.10855 0.00001 0.00000 0.00260 0.00240 2.11095 A2 2.12096 -0.00001 0.00000 -0.00238 -0.00229 2.11867 A3 2.05367 -0.00001 0.00000 -0.00022 -0.00012 2.05355 A4 2.12229 -0.00001 0.00000 -0.00391 -0.00417 2.11812 A5 2.11813 0.00001 0.00000 0.00013 0.00026 2.11840 A6 2.04276 0.00001 0.00000 0.00377 0.00390 2.04666 A7 2.05218 -0.00002 0.00000 0.00060 0.00030 2.05249 A8 2.10222 0.00003 0.00000 0.00981 0.00982 2.11204 A9 2.12190 -0.00001 0.00000 -0.00765 -0.00765 2.11425 A10 2.06082 0.00004 0.00000 0.00384 0.00327 2.06409 A11 2.11271 -0.00019 0.00000 -0.01848 -0.01892 2.09379 A12 2.10278 0.00015 0.00000 0.02079 0.02043 2.12321 A13 2.12379 -0.00003 0.00000 -0.00619 -0.00627 2.11752 A14 2.04150 0.00001 0.00000 0.00154 0.00153 2.04303 A15 2.11785 0.00001 0.00000 0.00478 0.00478 2.12263 A16 2.09821 0.00000 0.00000 0.00236 0.00225 2.10046 A17 2.05765 0.00000 0.00000 -0.00054 -0.00051 2.05714 A18 2.12730 0.00000 0.00000 -0.00189 -0.00185 2.12544 A19 2.14325 -0.00002 0.00000 -0.01769 -0.01883 2.12442 A20 2.11792 -0.00003 0.00000 -0.01980 -0.02094 2.09698 A21 1.96287 0.00003 0.00000 0.01011 0.00885 1.97172 A22 2.11957 -0.00035 0.00000 -0.04194 -0.04597 2.07361 A23 1.99016 -0.00024 0.00000 -0.16816 -0.16311 1.82706 A24 2.27650 0.00002 0.00000 -0.04536 -0.04536 2.23115 A25 2.13237 0.00008 0.00000 0.02961 0.02715 2.15952 A26 1.70567 -0.00042 0.00000 -0.13271 -0.13192 1.57375 A27 2.16384 0.00003 0.00000 -0.00380 -0.00566 2.15818 A28 1.74853 0.00021 0.00000 0.00648 0.00729 1.75581 A29 1.97909 -0.00009 0.00000 -0.01298 -0.01389 1.96520 D1 0.01511 0.00000 0.00000 -0.00525 -0.00538 0.00973 D2 -3.12835 0.00002 0.00000 -0.00884 -0.00891 -3.13726 D3 -3.13160 -0.00001 0.00000 -0.00611 -0.00619 -3.13778 D4 0.00813 0.00000 0.00000 -0.00969 -0.00971 -0.00159 D5 -0.00292 0.00000 0.00000 -0.02780 -0.02785 -0.03077 D6 3.13104 0.00000 0.00000 -0.03801 -0.03796 3.09308 D7 -3.13959 0.00001 0.00000 -0.02697 -0.02707 3.11653 D8 -0.00563 0.00002 0.00000 -0.03718 -0.03718 -0.04280 D9 -0.00135 0.00001 0.00000 0.04758 0.04761 0.04627 D10 -3.01908 0.00003 0.00000 0.02345 0.02343 -2.99565 D11 -3.14115 -0.00001 0.00000 0.05102 0.05100 -3.09014 D12 0.12430 0.00001 0.00000 0.02690 0.02682 0.15112 D13 -0.02323 -0.00002 0.00000 -0.05728 -0.05740 -0.08063 D14 -3.03973 -0.00002 0.00000 -0.11460 -0.11409 3.12937 D15 2.99302 -0.00004 0.00000 -0.03155 -0.03187 2.96115 D16 -0.02348 -0.00003 0.00000 -0.08887 -0.08855 -0.11203 D17 -2.79668 -0.00001 0.00000 0.05547 0.05519 -2.74148 D18 -0.04525 -0.00007 0.00000 -0.02922 -0.02904 -0.07429 D19 0.47380 0.00000 0.00000 0.02971 0.02952 0.50332 D20 -3.05796 -0.00005 0.00000 -0.05499 -0.05471 -3.11267 D21 0.03610 0.00002 0.00000 0.02700 0.02684 0.06294 D22 -3.11605 0.00001 0.00000 0.04109 0.04086 -3.07518 D23 3.05334 -0.00001 0.00000 0.08106 0.08158 3.13491 D24 -0.09881 -0.00002 0.00000 0.09515 0.09560 -0.00321 D25 2.90615 -0.00015 0.00000 0.07035 0.06988 2.97602 D26 1.03468 -0.00014 0.00000 0.14541 0.14548 1.18016 D27 -0.37909 0.00001 0.00000 0.18553 0.18580 -0.19328 D28 -0.10736 -0.00014 0.00000 0.01296 0.01257 -0.09479 D29 -1.97882 -0.00012 0.00000 0.08801 0.08817 -1.89065 D30 2.89060 0.00002 0.00000 0.12814 0.12850 3.01909 D31 -0.02322 -0.00001 0.00000 0.01605 0.01618 -0.00704 D32 3.12632 -0.00001 0.00000 0.02667 0.02668 -3.13019 D33 3.12939 0.00001 0.00000 0.00137 0.00154 3.13093 D34 -0.00426 0.00000 0.00000 0.01199 0.01204 0.00778 D35 1.77394 0.00008 0.00000 0.22436 0.22851 2.00245 D36 2.33849 0.00003 0.00000 0.13613 0.13198 2.47047 D37 -0.69212 0.00003 0.00000 -0.32292 -0.32212 -1.01424 D38 -2.86988 0.00002 0.00000 -0.31455 -0.31619 3.09711 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.357345 0.001800 NO RMS Displacement 0.077146 0.001200 NO Predicted change in Energy=-3.381178D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.580044 -1.022604 0.391850 2 6 0 1.558868 -1.362872 -0.431349 3 6 0 0.559287 -0.385573 -0.843956 4 6 0 0.729639 0.992240 -0.385770 5 6 0 1.823235 1.283946 0.534012 6 6 0 2.707520 0.327166 0.902106 7 1 0 -1.120236 -0.075866 -2.159115 8 1 0 3.330093 -1.752449 0.698033 9 1 0 1.454023 -2.377065 -0.816024 10 6 0 -0.566877 -0.771592 -1.538501 11 1 0 1.893826 2.303720 0.912998 12 1 0 3.519967 0.534028 1.595968 13 1 0 -0.190716 2.947151 -0.338221 14 8 0 -1.684668 0.993472 0.431604 15 16 0 -2.025903 -0.394810 0.149052 16 8 0 -1.833354 -1.535230 0.992094 17 6 0 -0.170029 1.949647 -0.755279 18 1 0 -0.927693 1.800733 -1.518183 19 1 0 -0.688946 -1.802889 -1.847153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355080 0.000000 3 C 2.452853 1.457574 0.000000 4 C 2.843992 2.497249 1.461959 0.000000 5 C 2.431696 2.829746 2.506722 1.458439 0.000000 6 C 1.448617 2.440027 2.858607 2.452134 1.353839 7 H 4.593018 3.437900 2.155541 2.776264 4.214979 8 H 1.090410 2.136472 3.453034 3.933231 3.393702 9 H 2.135754 1.089749 2.183432 3.473049 3.919428 10 C 3.700321 2.468641 1.378277 2.474034 3.772689 11 H 3.436120 3.919613 3.478531 2.182225 1.090207 12 H 2.180930 3.399140 3.945189 3.452994 2.137528 13 H 4.895822 4.652528 3.453306 2.161247 2.753732 14 O 4.717405 4.100923 2.926457 2.548917 3.521399 15 S 4.654871 3.758269 2.769361 3.130967 4.216905 16 O 4.483432 3.682806 3.227619 3.854289 4.639853 17 C 4.208692 3.750573 2.448064 1.364759 2.465468 18 H 4.891184 4.168044 2.728667 2.163970 3.470760 19 H 4.038351 2.692728 2.138522 3.458435 4.637840 6 7 8 9 10 6 C 0.000000 7 H 4.917847 0.000000 8 H 2.180376 5.547941 0.000000 9 H 3.440361 3.704891 2.490412 0.000000 10 C 4.229125 1.084160 4.598971 2.680215 0.000000 11 H 2.137518 4.917812 4.308315 5.009260 4.639229 12 H 1.088258 6.000342 2.463801 4.308165 5.313363 13 H 4.099086 3.649424 5.962898 5.592918 3.925712 14 O 4.467287 2.859002 5.723539 4.771633 2.871623 15 S 4.847023 2.499919 5.552590 4.119538 2.262423 16 O 4.908783 3.545194 5.176373 3.845104 2.931044 17 C 3.695897 2.641279 5.297969 4.621869 2.859382 18 H 4.609118 1.992358 5.972056 4.859999 2.597586 19 H 4.861229 1.807191 4.757436 2.446472 1.083393 11 12 13 14 15 11 H 0.000000 12 H 2.498518 0.000000 13 H 2.514929 4.830467 0.000000 14 O 3.841108 5.353042 2.577088 0.000000 15 S 4.819746 5.806288 3.843703 1.457260 0.000000 16 O 5.351230 5.771008 4.955778 2.594338 1.431206 17 C 2.677314 4.598740 1.081379 2.148742 3.123870 18 H 3.758271 5.575316 1.802698 2.241951 2.967515 19 H 5.581522 5.918717 5.008791 3.742169 2.784775 16 17 18 19 16 O 0.000000 17 C 4.238435 0.000000 18 H 4.272043 1.085473 0.000000 19 H 3.072887 3.942460 3.626474 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.489197 -1.199814 -0.234320 2 6 0 -1.399146 -1.428175 0.537612 3 6 0 -0.459235 -0.361073 0.857583 4 6 0 -0.764928 0.981019 0.364974 5 6 0 -1.928628 1.151716 -0.497411 6 6 0 -2.752922 0.115722 -0.780495 7 1 0 1.261815 0.127961 2.059745 8 1 0 -3.194558 -1.996926 -0.471115 9 1 0 -1.191898 -2.415889 0.948735 10 6 0 0.731682 -0.631677 1.496440 11 1 0 -2.101912 2.147875 -0.905077 12 1 0 -3.617258 0.232324 -1.431366 13 1 0 -0.008112 2.998544 0.198204 14 8 0 1.591428 1.139658 -0.593878 15 16 0 2.058085 -0.206162 -0.286296 16 8 0 1.910027 -1.389077 -1.078219 17 6 0 0.074705 2.018890 0.648536 18 1 0 0.883791 1.958349 1.369624 19 1 0 0.953141 -1.637954 1.831259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6593055 0.8240945 0.6975799 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 341.9482165321 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: "H:\Year 3\Transition state labs\XyleneTsoptpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.002280 -0.000960 -0.011444 Ang= -1.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245635132268E-02 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000221608 -0.000452636 -0.000156038 2 6 0.000291681 -0.000220577 0.001118385 3 6 0.001108528 -0.000670449 -0.000173418 4 6 0.004292025 0.001112592 -0.006351253 5 6 0.000253664 -0.000103611 -0.000002302 6 6 -0.000398499 0.000246754 0.000881139 7 1 -0.001328482 -0.000599337 -0.001191001 8 1 0.000093314 0.000110523 -0.000048353 9 1 -0.000381774 -0.000041210 0.000426546 10 6 0.005707580 0.001315697 -0.003849914 11 1 0.000127150 0.000047657 -0.000166708 12 1 0.000308855 0.000058840 -0.000480461 13 1 0.001927870 0.000170068 0.000801522 14 8 -0.005575286 -0.000168937 -0.004937862 15 16 0.000383981 -0.000389036 0.007651492 16 8 -0.001244296 -0.000570846 -0.000109350 17 6 -0.004572439 -0.000691329 0.007013422 18 1 0.001699346 0.001255311 -0.001349755 19 1 -0.002471611 -0.000409475 0.000923911 ------------------------------------------------------------------- Cartesian Forces: Max 0.007651492 RMS 0.002378421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014332830 RMS 0.002735920 Search for a saddle point. Step number 18 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04057 0.00415 0.00664 0.00841 0.01086 Eigenvalues --- 0.01550 0.01774 0.01979 0.02251 0.02306 Eigenvalues --- 0.02623 0.02710 0.02906 0.03028 0.03241 Eigenvalues --- 0.03567 0.05686 0.07057 0.07424 0.08358 Eigenvalues --- 0.08969 0.10357 0.10750 0.10939 0.11160 Eigenvalues --- 0.11209 0.13118 0.14752 0.14880 0.16436 Eigenvalues --- 0.17443 0.23230 0.25502 0.26263 0.26489 Eigenvalues --- 0.27004 0.27229 0.27632 0.28051 0.28088 Eigenvalues --- 0.33188 0.39847 0.41037 0.44397 0.45274 Eigenvalues --- 0.50568 0.59037 0.64905 0.69990 0.71184 Eigenvalues --- 0.80157 Eigenvectors required to have negative eigenvalues: R17 D27 D30 D19 R18 1 -0.69844 -0.32693 -0.24893 0.24764 -0.24763 D17 D18 A24 D25 R16 1 0.19533 -0.13811 -0.13125 -0.13037 0.12879 RFO step: Lambda0=9.779527913D-04 Lambda=-5.07949569D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05034868 RMS(Int)= 0.00395557 Iteration 2 RMS(Cart)= 0.00945822 RMS(Int)= 0.00044509 Iteration 3 RMS(Cart)= 0.00010391 RMS(Int)= 0.00044252 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00044252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56073 -0.00031 0.00000 -0.00090 -0.00095 2.55978 R2 2.73749 -0.00002 0.00000 -0.00058 -0.00061 2.73688 R3 2.06058 -0.00002 0.00000 -0.00045 -0.00045 2.06013 R4 2.75442 0.00065 0.00000 0.00352 0.00350 2.75792 R5 2.05933 -0.00008 0.00000 -0.00035 -0.00035 2.05897 R6 2.76270 0.00150 0.00000 -0.00348 -0.00345 2.75925 R7 2.60457 0.00043 0.00000 -0.00397 -0.00397 2.60060 R8 2.75605 0.00043 0.00000 0.00004 0.00009 2.75614 R9 2.57902 0.00213 0.00000 0.00789 0.00789 2.58691 R10 2.55839 -0.00017 0.00000 0.00029 0.00031 2.55870 R11 2.06019 -0.00001 0.00000 0.00019 0.00019 2.06039 R12 2.05651 -0.00006 0.00000 -0.00077 -0.00077 2.05574 R13 2.04877 0.00098 0.00000 -0.00021 -0.00021 2.04856 R14 2.04732 0.00041 0.00000 -0.00048 -0.00048 2.04683 R15 2.04351 0.00043 0.00000 0.00320 0.00320 2.04671 R16 2.75382 -0.00035 0.00000 -0.00664 -0.00664 2.74718 R17 4.06053 0.00621 0.00000 -0.09673 -0.09697 3.96356 R18 4.23667 -0.00014 0.00000 -0.10007 -0.09999 4.13668 R19 2.70459 0.00022 0.00000 -0.00856 -0.00856 2.69603 R20 2.05125 0.00041 0.00000 -0.00117 -0.00085 2.05040 A1 2.11095 -0.00003 0.00000 -0.00151 -0.00164 2.10931 A2 2.11867 0.00011 0.00000 0.00151 0.00157 2.12024 A3 2.05355 -0.00008 0.00000 0.00000 0.00007 2.05362 A4 2.11812 0.00046 0.00000 0.00298 0.00286 2.12098 A5 2.11840 -0.00014 0.00000 -0.00012 -0.00006 2.11834 A6 2.04666 -0.00032 0.00000 -0.00286 -0.00280 2.04386 A7 2.05249 -0.00032 0.00000 -0.00034 -0.00043 2.05205 A8 2.11204 -0.00017 0.00000 -0.00551 -0.00556 2.10648 A9 2.11425 0.00053 0.00000 0.00404 0.00399 2.11824 A10 2.06409 -0.00061 0.00000 -0.00113 -0.00147 2.06261 A11 2.09379 0.00305 0.00000 0.01021 0.00977 2.10356 A12 2.12321 -0.00244 0.00000 -0.01219 -0.01257 2.11065 A13 2.11752 0.00064 0.00000 0.00408 0.00411 2.12162 A14 2.04303 -0.00032 0.00000 -0.00061 -0.00064 2.04239 A15 2.12263 -0.00032 0.00000 -0.00345 -0.00347 2.11916 A16 2.10046 -0.00003 0.00000 -0.00176 -0.00182 2.09865 A17 2.05714 -0.00006 0.00000 0.00055 0.00057 2.05771 A18 2.12544 0.00008 0.00000 0.00129 0.00131 2.12676 A19 2.12442 0.00143 0.00000 0.01772 0.01707 2.14150 A20 2.09698 0.00167 0.00000 0.01875 0.01810 2.11508 A21 1.97172 -0.00199 0.00000 -0.01155 -0.01224 1.95947 A22 2.07361 0.00955 0.00000 0.04093 0.03927 2.11288 A23 1.82706 0.00853 0.00000 0.10052 0.10258 1.92964 A24 2.23115 0.00246 0.00000 0.04188 0.04188 2.27303 A25 2.15952 -0.00089 0.00000 -0.01665 -0.01805 2.14147 A26 1.57375 0.01433 0.00000 0.09976 0.10024 1.67399 A27 2.15818 -0.00111 0.00000 0.00491 0.00316 2.16134 A28 1.75581 -0.00806 0.00000 -0.01569 -0.01532 1.74050 A29 1.96520 0.00188 0.00000 0.00956 0.00856 1.97376 D1 0.00973 -0.00005 0.00000 0.00794 0.00788 0.01761 D2 -3.13726 -0.00056 0.00000 0.00831 0.00829 -3.12897 D3 -3.13778 0.00046 0.00000 0.00737 0.00732 -3.13046 D4 -0.00159 -0.00006 0.00000 0.00773 0.00773 0.00614 D5 -0.03077 0.00060 0.00000 0.01900 0.01897 -0.01180 D6 3.09308 0.00058 0.00000 0.02422 0.02424 3.11732 D7 3.11653 0.00011 0.00000 0.01955 0.01950 3.13603 D8 -0.04280 0.00009 0.00000 0.02477 0.02477 -0.01803 D9 0.04627 -0.00112 0.00000 -0.03506 -0.03502 0.01125 D10 -2.99565 -0.00153 0.00000 -0.01482 -0.01480 -3.01046 D11 -3.09014 -0.00063 0.00000 -0.03541 -0.03541 -3.12556 D12 0.15112 -0.00104 0.00000 -0.01517 -0.01520 0.13592 D13 -0.08063 0.00176 0.00000 0.03628 0.03622 -0.04441 D14 3.12937 0.00180 0.00000 0.08744 0.08772 -3.06610 D15 2.96115 0.00213 0.00000 0.01544 0.01529 2.97644 D16 -0.11203 0.00217 0.00000 0.06660 0.06678 -0.04525 D17 -2.74148 0.00011 0.00000 -0.02899 -0.02912 -2.77060 D18 -0.07429 0.00234 0.00000 0.02978 0.02987 -0.04442 D19 0.50332 -0.00027 0.00000 -0.00776 -0.00785 0.49547 D20 -3.11267 0.00196 0.00000 0.05102 0.05114 -3.06153 D21 0.06294 -0.00124 0.00000 -0.01110 -0.01116 0.05178 D22 -3.07518 -0.00075 0.00000 -0.01854 -0.01866 -3.09384 D23 3.13491 -0.00106 0.00000 -0.06223 -0.06196 3.07296 D24 -0.00321 -0.00057 0.00000 -0.06968 -0.06945 -0.07266 D25 2.97602 0.00407 0.00000 -0.05028 -0.05054 2.92549 D26 1.18016 0.00415 0.00000 -0.09707 -0.09703 1.08313 D27 -0.19328 -0.00214 0.00000 -0.15494 -0.15472 -0.34800 D28 -0.09479 0.00403 0.00000 0.00217 0.00191 -0.09287 D29 -1.89065 0.00411 0.00000 -0.04461 -0.04458 -1.93523 D30 3.01909 -0.00218 0.00000 -0.10249 -0.10227 2.91683 D31 -0.00704 0.00005 0.00000 -0.01679 -0.01674 -0.02378 D32 -3.13019 0.00008 0.00000 -0.02221 -0.02221 3.13079 D33 3.13093 -0.00046 0.00000 -0.00900 -0.00891 3.12202 D34 0.00778 -0.00043 0.00000 -0.01441 -0.01439 -0.00661 D35 2.00245 0.00059 0.00000 -0.09831 -0.09770 1.90474 D36 2.47047 0.00155 0.00000 -0.03384 -0.03446 2.43601 D37 -1.01424 0.00350 0.00000 0.19282 0.19257 -0.82167 D38 3.09711 0.00220 0.00000 0.18912 0.18862 -2.99745 Item Value Threshold Converged? Maximum Force 0.014333 0.000450 NO RMS Force 0.002736 0.000300 NO Maximum Displacement 0.228259 0.001800 NO RMS Displacement 0.051508 0.001200 NO Predicted change in Energy=-2.514127D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.589974 -1.025747 0.395121 2 6 0 1.565946 -1.367050 -0.423264 3 6 0 0.579159 -0.384967 -0.861083 4 6 0 0.741423 0.989675 -0.396307 5 6 0 1.840212 1.282786 0.516890 6 6 0 2.729475 0.330206 0.884490 7 1 0 -1.106387 -0.094759 -2.186074 8 1 0 3.332546 -1.757659 0.713501 9 1 0 1.446311 -2.387116 -0.786994 10 6 0 -0.537239 -0.776308 -1.564199 11 1 0 1.916492 2.305123 0.888081 12 1 0 3.556524 0.545911 1.557457 13 1 0 -0.219754 2.911405 -0.217431 14 8 0 -1.780821 1.008352 0.312665 15 16 0 -2.046793 -0.410752 0.143035 16 8 0 -1.864136 -1.497336 1.049334 17 6 0 -0.196307 1.940582 -0.697015 18 1 0 -0.908982 1.850382 -1.510180 19 1 0 -0.689565 -1.811573 -1.843862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354575 0.000000 3 C 2.456018 1.459426 0.000000 4 C 2.847003 2.496942 1.460132 0.000000 5 C 2.430287 2.825021 2.504089 1.458486 0.000000 6 C 1.448292 2.438175 2.860482 2.455136 1.354004 7 H 4.603520 3.444937 2.163536 2.791714 4.229195 8 H 1.090172 2.136746 3.456116 3.936171 3.392643 9 H 2.135108 1.089562 2.183127 3.471631 3.914518 10 C 3.698732 2.464568 1.376177 2.473387 3.771349 11 H 3.433844 3.915018 3.476293 2.181935 1.090309 12 H 2.180677 3.397805 3.947223 3.455273 2.138104 13 H 4.875547 4.640719 3.452335 2.156132 2.726736 14 O 4.821639 4.169530 2.981363 2.620058 3.637156 15 S 4.684163 3.779827 2.811502 3.166423 4.256366 16 O 4.526531 3.735101 3.294958 3.881241 4.662055 17 C 4.213696 3.757780 2.456917 1.368936 2.460421 18 H 4.913754 4.202205 2.762729 2.169185 3.462549 19 H 4.047955 2.702412 2.147259 3.462677 4.641980 6 7 8 9 10 6 C 0.000000 7 H 4.931815 0.000000 8 H 2.179934 5.556699 0.000000 9 H 3.438634 3.705211 2.491101 0.000000 10 C 4.229878 1.084051 4.596325 2.670808 0.000000 11 H 2.135709 4.934335 4.306029 5.004403 4.640010 12 H 1.087852 6.013919 2.463507 4.307214 5.315251 13 H 4.071212 3.701175 5.940171 5.583413 3.938758 14 O 4.596698 2.813435 5.827350 4.811739 2.873000 15 S 4.889940 2.531593 5.574665 4.119799 2.308037 16 O 4.946548 3.606837 5.214025 3.888813 3.018459 17 C 3.695222 2.681074 5.302768 4.629822 2.872235 18 H 4.613431 2.068665 5.996105 4.901712 2.653415 19 H 4.870416 1.799528 4.766590 2.451567 1.083138 11 12 13 14 15 11 H 0.000000 12 H 2.496516 0.000000 13 H 2.480581 4.796463 0.000000 14 O 3.960157 5.500055 2.517846 0.000000 15 S 4.861965 5.857726 3.808509 1.453744 0.000000 16 O 5.364498 5.815204 4.872954 2.613061 1.426677 17 C 2.666334 4.594724 1.083074 2.097426 3.107854 18 H 3.733865 5.572502 1.808869 2.189037 3.023319 19 H 5.585895 5.929247 5.017223 3.713950 2.784264 16 17 18 19 16 O 0.000000 17 C 4.201270 0.000000 18 H 4.320954 1.085025 0.000000 19 H 3.138303 3.954393 3.683666 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.517916 -1.183772 -0.243649 2 6 0 -1.429655 -1.418281 0.528082 3 6 0 -0.492796 -0.352799 0.870082 4 6 0 -0.776896 0.986058 0.361422 5 6 0 -1.941315 1.163301 -0.498748 6 6 0 -2.779344 0.136954 -0.777399 7 1 0 1.236902 0.109428 2.084734 8 1 0 -3.222824 -1.977987 -0.490231 9 1 0 -1.218592 -2.411029 0.924375 10 6 0 0.684801 -0.635838 1.523548 11 1 0 -2.109759 2.160964 -0.905036 12 1 0 -3.654668 0.266086 -1.410294 13 1 0 0.034617 2.959629 0.052601 14 8 0 1.695793 1.146949 -0.489831 15 16 0 2.070432 -0.241892 -0.279745 16 8 0 1.916664 -1.376670 -1.130651 17 6 0 0.105920 2.011165 0.570655 18 1 0 0.865986 2.005352 1.344958 19 1 0 0.924971 -1.645135 1.834718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6628952 0.8073767 0.6858259 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 340.9939405827 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: "H:\Year 3\Transition state labs\XyleneTsoptpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.001000 0.003142 0.004999 Ang= -0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511293611805E-02 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024845 0.000030564 -0.000021514 2 6 -0.000134809 -0.000003594 0.000144817 3 6 0.000026002 0.000180381 0.000257582 4 6 0.000439985 -0.000392808 -0.001425813 5 6 -0.000070333 0.000061644 -0.000143273 6 6 -0.000171598 -0.000121132 0.000278351 7 1 0.000018192 0.000060307 0.000015731 8 1 0.000011653 0.000009510 -0.000004822 9 1 -0.000098815 -0.000028209 0.000115274 10 6 0.000396213 -0.000182023 -0.000640599 11 1 0.000171294 0.000075597 -0.000224864 12 1 0.000089851 0.000025715 -0.000121137 13 1 0.000530760 -0.000245036 0.000455085 14 8 -0.000750726 0.000577505 -0.002212801 15 16 0.000131671 -0.000108987 0.001635938 16 8 0.000403828 0.000002487 -0.000338270 17 6 -0.001339299 -0.000034614 0.002022604 18 1 0.000366417 0.000168608 0.000003963 19 1 -0.000045130 -0.000075914 0.000203748 ------------------------------------------------------------------- Cartesian Forces: Max 0.002212801 RMS 0.000574816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001306800 RMS 0.000308076 Search for a saddle point. Step number 19 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 10 11 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03814 0.00540 0.00714 0.00832 0.01018 Eigenvalues --- 0.01508 0.01755 0.01980 0.02241 0.02299 Eigenvalues --- 0.02433 0.02731 0.02906 0.03032 0.03272 Eigenvalues --- 0.03552 0.05768 0.07103 0.07450 0.08449 Eigenvalues --- 0.09023 0.10358 0.10752 0.10940 0.11161 Eigenvalues --- 0.11211 0.13173 0.14753 0.14883 0.16434 Eigenvalues --- 0.17460 0.23222 0.25492 0.26263 0.26476 Eigenvalues --- 0.27007 0.27237 0.27628 0.28052 0.28089 Eigenvalues --- 0.33059 0.39839 0.41025 0.44279 0.45327 Eigenvalues --- 0.50529 0.58873 0.64908 0.70002 0.71175 Eigenvalues --- 0.79824 Eigenvectors required to have negative eigenvalues: R17 D27 D19 D30 D17 1 -0.65662 -0.32774 0.30588 -0.24661 0.24598 R18 A24 D25 D18 R16 1 -0.22727 -0.14782 -0.13523 -0.13407 0.13222 RFO step: Lambda0=4.550264096D-06 Lambda=-6.39366364D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03637108 RMS(Int)= 0.00174342 Iteration 2 RMS(Cart)= 0.00426764 RMS(Int)= 0.00032762 Iteration 3 RMS(Cart)= 0.00001327 RMS(Int)= 0.00032752 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00032752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55978 -0.00005 0.00000 -0.00197 -0.00196 2.55782 R2 2.73688 -0.00013 0.00000 0.00146 0.00148 2.73835 R3 2.06013 0.00000 0.00000 -0.00013 -0.00013 2.06000 R4 2.75792 -0.00001 0.00000 0.00392 0.00392 2.76183 R5 2.05897 0.00000 0.00000 0.00013 0.00013 2.05910 R6 2.75925 0.00009 0.00000 0.00202 0.00200 2.76126 R7 2.60060 -0.00003 0.00000 -0.00694 -0.00694 2.59366 R8 2.75614 -0.00005 0.00000 0.00401 0.00400 2.76014 R9 2.58691 0.00036 0.00000 -0.00305 -0.00305 2.58387 R10 2.55870 -0.00001 0.00000 -0.00159 -0.00159 2.55710 R11 2.06039 0.00001 0.00000 0.00027 0.00027 2.06065 R12 2.05574 0.00000 0.00000 -0.00002 -0.00002 2.05572 R13 2.04856 0.00002 0.00000 -0.00136 -0.00136 2.04720 R14 2.04683 0.00003 0.00000 -0.00106 -0.00106 2.04577 R15 2.04671 -0.00003 0.00000 0.00008 0.00008 2.04679 R16 2.74718 -0.00015 0.00000 -0.00751 -0.00751 2.73967 R17 3.96356 -0.00028 0.00000 0.03678 0.03665 4.00021 R18 4.13668 -0.00031 0.00000 -0.04088 -0.04105 4.09563 R19 2.69603 -0.00017 0.00000 -0.00337 -0.00337 2.69266 R20 2.05040 -0.00003 0.00000 -0.00181 -0.00123 2.04917 A1 2.10931 -0.00004 0.00000 -0.00095 -0.00097 2.10834 A2 2.12024 0.00003 0.00000 0.00120 0.00120 2.12144 A3 2.05362 0.00001 0.00000 -0.00021 -0.00021 2.05340 A4 2.12098 0.00010 0.00000 0.00230 0.00227 2.12325 A5 2.11834 -0.00004 0.00000 -0.00026 -0.00025 2.11809 A6 2.04386 -0.00007 0.00000 -0.00202 -0.00201 2.04185 A7 2.05205 -0.00005 0.00000 -0.00041 -0.00048 2.05157 A8 2.10648 -0.00040 0.00000 -0.00659 -0.00655 2.09992 A9 2.11824 0.00045 0.00000 0.00645 0.00647 2.12471 A10 2.06261 -0.00010 0.00000 -0.00279 -0.00287 2.05974 A11 2.10356 0.00080 0.00000 0.01479 0.01483 2.11839 A12 2.11065 -0.00071 0.00000 -0.01193 -0.01189 2.09875 A13 2.12162 0.00013 0.00000 0.00336 0.00329 2.12492 A14 2.04239 -0.00006 0.00000 -0.00174 -0.00172 2.04067 A15 2.11916 -0.00006 0.00000 -0.00165 -0.00163 2.11754 A16 2.09865 -0.00003 0.00000 -0.00036 -0.00039 2.09826 A17 2.05771 0.00001 0.00000 -0.00045 -0.00045 2.05726 A18 2.12676 0.00003 0.00000 0.00089 0.00089 2.12765 A19 2.14150 -0.00002 0.00000 0.00151 0.00137 2.14287 A20 2.11508 -0.00004 0.00000 0.00233 0.00219 2.11727 A21 1.95947 0.00011 0.00000 0.00697 0.00682 1.96630 A22 2.11288 -0.00009 0.00000 -0.00774 -0.00829 2.10458 A23 1.92964 0.00042 0.00000 0.05138 0.05254 1.98218 A24 2.27303 0.00025 0.00000 0.00824 0.00824 2.28127 A25 2.14147 -0.00018 0.00000 -0.01056 -0.01075 2.13072 A26 1.67399 0.00076 0.00000 0.03123 0.03125 1.70524 A27 2.16134 0.00001 0.00000 0.00302 0.00301 2.16435 A28 1.74050 -0.00026 0.00000 0.01156 0.01164 1.75213 A29 1.97376 0.00010 0.00000 0.00664 0.00681 1.98057 D1 0.01761 0.00000 0.00000 -0.00446 -0.00447 0.01314 D2 -3.12897 -0.00004 0.00000 -0.00223 -0.00226 -3.13123 D3 -3.13046 0.00007 0.00000 0.00105 0.00106 -3.12940 D4 0.00614 0.00003 0.00000 0.00328 0.00327 0.00941 D5 -0.01180 0.00008 0.00000 0.00496 0.00498 -0.00683 D6 3.11732 0.00014 0.00000 0.01171 0.01173 3.12905 D7 3.13603 0.00001 0.00000 -0.00035 -0.00035 3.13568 D8 -0.01803 0.00007 0.00000 0.00640 0.00640 -0.01163 D9 0.01125 -0.00017 0.00000 -0.01085 -0.01088 0.00037 D10 -3.01046 -0.00019 0.00000 -0.00620 -0.00625 -3.01671 D11 -3.12556 -0.00014 0.00000 -0.01299 -0.01300 -3.13856 D12 0.13592 -0.00015 0.00000 -0.00834 -0.00838 0.12755 D13 -0.04441 0.00027 0.00000 0.02515 0.02513 -0.01928 D14 -3.06610 0.00045 0.00000 0.02537 0.02535 -3.04075 D15 2.97644 0.00022 0.00000 0.01952 0.01948 2.99592 D16 -0.04525 0.00041 0.00000 0.01974 0.01970 -0.02555 D17 -2.77060 -0.00001 0.00000 -0.03163 -0.03166 -2.80226 D18 -0.04442 0.00016 0.00000 0.00193 0.00195 -0.04247 D19 0.49547 0.00001 0.00000 -0.02629 -0.02631 0.46917 D20 -3.06153 0.00018 0.00000 0.00728 0.00730 -3.05423 D21 0.05178 -0.00020 0.00000 -0.02557 -0.02558 0.02619 D22 -3.09384 -0.00022 0.00000 -0.03310 -0.03310 -3.12694 D23 3.07296 -0.00027 0.00000 -0.02386 -0.02389 3.04907 D24 -0.07266 -0.00030 0.00000 -0.03140 -0.03141 -0.10407 D25 2.92549 0.00009 0.00000 -0.00544 -0.00552 2.91997 D26 1.08313 -0.00008 0.00000 -0.03826 -0.03820 1.04493 D27 -0.34800 -0.00055 0.00000 -0.01395 -0.01396 -0.36197 D28 -0.09287 0.00023 0.00000 -0.00592 -0.00597 -0.09885 D29 -1.93523 0.00007 0.00000 -0.03874 -0.03865 -1.97389 D30 2.91683 -0.00041 0.00000 -0.01443 -0.01442 2.90240 D31 -0.02378 0.00002 0.00000 0.01044 0.01046 -0.01332 D32 3.13079 -0.00004 0.00000 0.00342 0.00344 3.13423 D33 3.12202 0.00004 0.00000 0.01831 0.01831 3.14032 D34 -0.00661 -0.00002 0.00000 0.01129 0.01129 0.00468 D35 1.90474 -0.00065 0.00000 -0.13201 -0.13015 1.77459 D36 2.43601 -0.00036 0.00000 -0.09988 -0.10174 2.33427 D37 -0.82167 0.00127 0.00000 0.13689 0.13711 -0.68456 D38 -2.99745 0.00131 0.00000 0.13635 0.13596 -2.86149 Item Value Threshold Converged? Maximum Force 0.001307 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.182208 0.001800 NO RMS Displacement 0.035865 0.001200 NO Predicted change in Energy=-3.430717D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.575608 -1.033618 0.403707 2 6 0 1.558620 -1.370932 -0.423351 3 6 0 0.578448 -0.385493 -0.875180 4 6 0 0.733398 0.988055 -0.401426 5 6 0 1.838364 1.279459 0.508238 6 6 0 2.719608 0.324934 0.886835 7 1 0 -1.102340 -0.099439 -2.201991 8 1 0 3.312260 -1.767603 0.730714 9 1 0 1.436173 -2.391676 -0.784437 10 6 0 -0.522571 -0.781953 -1.592362 11 1 0 1.928963 2.307022 0.861772 12 1 0 3.547405 0.540666 1.558851 13 1 0 -0.209038 2.905517 -0.175536 14 8 0 -1.853603 1.010926 0.256844 15 16 0 -2.039719 -0.423743 0.162423 16 8 0 -1.767715 -1.459944 1.101901 17 6 0 -0.201397 1.946543 -0.678974 18 1 0 -0.915053 1.880100 -1.492703 19 1 0 -0.669330 -1.817666 -1.871161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353540 0.000000 3 C 2.458509 1.461499 0.000000 4 C 2.851164 2.499258 1.461193 0.000000 5 C 2.429976 2.823241 2.504656 1.460601 0.000000 6 C 1.449073 2.437302 2.862511 2.458531 1.353161 7 H 4.603222 3.443975 2.160394 2.791883 4.230182 8 H 1.090103 2.136461 3.458736 3.940294 3.392116 9 H 2.134085 1.089630 2.183734 3.473207 3.912799 10 C 3.694095 2.458626 1.372506 2.475624 3.773057 11 H 3.433344 3.913572 3.477144 2.182824 1.090450 12 H 2.181082 3.396852 3.949302 3.458538 2.137856 13 H 4.858658 4.634010 3.455486 2.148458 2.702492 14 O 4.880537 4.216537 3.024291 2.669535 3.710247 15 S 4.661696 3.766742 2.816537 3.162479 4.249707 16 O 4.419693 3.660440 3.250811 3.808970 4.567337 17 C 4.214892 3.764126 2.466789 1.367324 2.452570 18 H 4.926544 4.222769 2.782946 2.168875 3.456275 19 H 4.039724 2.694343 2.144772 3.464078 4.641363 6 7 8 9 10 6 C 0.000000 7 H 4.932365 0.000000 8 H 2.180441 5.556278 0.000000 9 H 3.438070 3.702412 2.490954 0.000000 10 C 4.228870 1.083331 4.590655 2.660945 0.000000 11 H 2.134109 4.936243 4.305027 5.003060 4.644843 12 H 1.087839 6.014466 2.463577 4.306615 5.314525 13 H 4.045369 3.732864 5.921054 5.580119 3.962719 14 O 4.667091 2.800567 5.884804 4.846090 2.899246 15 S 4.872010 2.564041 5.547305 4.105012 2.347195 16 O 4.834057 3.634474 5.102801 3.832922 3.044521 17 C 3.689668 2.705054 5.303573 4.638200 2.895189 18 H 4.614271 2.111099 6.009949 4.927268 2.692675 19 H 4.866433 1.802569 4.756607 2.437949 1.082575 11 12 13 14 15 11 H 0.000000 12 H 2.495053 0.000000 13 H 2.450561 4.765657 0.000000 14 O 4.043960 5.575595 2.545786 0.000000 15 S 4.867916 5.839183 3.814392 1.449768 0.000000 16 O 5.283287 5.697521 4.808178 2.612794 1.424892 17 C 2.653729 4.586706 1.083116 2.116819 3.115386 18 H 3.716751 5.569524 1.812420 2.167315 3.051558 19 H 5.588658 5.925164 5.039392 3.732538 2.820718 16 17 18 19 16 O 0.000000 17 C 4.150785 0.000000 18 H 4.314498 1.084377 0.000000 19 H 3.189594 3.976121 3.725196 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.517932 -1.159299 -0.240289 2 6 0 -1.439404 -1.397453 0.542099 3 6 0 -0.494349 -0.337873 0.888711 4 6 0 -0.753909 0.998978 0.359046 5 6 0 -1.922018 1.182289 -0.498434 6 6 0 -2.766226 0.162718 -0.779210 7 1 0 1.237349 0.107624 2.101169 8 1 0 -3.227884 -1.948378 -0.488575 9 1 0 -1.238746 -2.390062 0.944288 10 6 0 0.665329 -0.636042 1.559542 11 1 0 -2.090908 2.183832 -0.895256 12 1 0 -3.640660 0.297963 -1.412034 13 1 0 0.062688 2.951084 -0.012875 14 8 0 1.787507 1.129784 -0.447496 15 16 0 2.060866 -0.285783 -0.294944 16 8 0 1.797938 -1.382203 -1.166178 17 6 0 0.137914 2.020248 0.535783 18 1 0 0.897733 2.034889 1.309303 19 1 0 0.886575 -1.646471 1.878997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6480871 0.8110754 0.6906540 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 340.9109009016 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: "H:\Year 3\Transition state labs\XyleneTsoptpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.001595 -0.001573 0.008365 Ang= 0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539145434493E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 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 -0.000026739 -0.000186394 -0.000177944 2 6 0.000247293 -0.000097194 0.000127013 3 6 -0.000863923 -0.000589826 0.000251102 4 6 -0.000054233 0.001244121 -0.000079046 5 6 0.000326191 -0.000118019 0.000226704 6 6 -0.000018689 0.000269763 -0.000047905 7 1 -0.000578351 -0.000144998 0.000504111 8 1 -0.000096616 -0.000023243 0.000118557 9 1 -0.000020327 -0.000003052 0.000029654 10 6 0.001269227 0.000790296 -0.000518914 11 1 -0.000134370 -0.000060670 0.000163947 12 1 0.000073735 0.000029783 -0.000107224 13 1 -0.000398848 0.000029552 0.000028539 14 8 -0.000104181 -0.001285198 -0.000021370 15 16 -0.000610276 0.000279834 0.000064351 16 8 -0.000066473 -0.000055529 0.000110999 17 6 0.001633641 -0.000163286 -0.001066926 18 1 -0.000193970 -0.000025097 0.000327826 19 1 -0.000383092 0.000109157 0.000066525 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633641 RMS 0.000473185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001415783 RMS 0.000396758 Search for a saddle point. Step number 20 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 10 11 13 14 15 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03564 0.00519 0.00682 0.00729 0.00936 Eigenvalues --- 0.01550 0.01767 0.01913 0.02251 0.02304 Eigenvalues --- 0.02623 0.02737 0.02902 0.03032 0.03154 Eigenvalues --- 0.03644 0.06263 0.07103 0.07593 0.08434 Eigenvalues --- 0.09142 0.10360 0.10757 0.10940 0.11162 Eigenvalues --- 0.11213 0.13587 0.14753 0.14886 0.16432 Eigenvalues --- 0.17885 0.23341 0.25578 0.26263 0.26506 Eigenvalues --- 0.27014 0.27233 0.27641 0.28055 0.28095 Eigenvalues --- 0.33409 0.39843 0.41070 0.44475 0.45713 Eigenvalues --- 0.50637 0.59288 0.64909 0.70035 0.71216 Eigenvalues --- 0.80825 Eigenvectors required to have negative eigenvalues: R17 D27 D19 D30 D17 1 -0.70597 -0.33823 0.29140 -0.26203 0.24662 R18 R16 A24 D25 R7 1 -0.16784 0.12799 -0.12429 -0.11848 0.10316 RFO step: Lambda0=5.185084126D-05 Lambda=-8.34913448D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01037713 RMS(Int)= 0.00003447 Iteration 2 RMS(Cart)= 0.00006427 RMS(Int)= 0.00000432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55782 0.00000 0.00000 0.00092 0.00092 2.55874 R2 2.73835 0.00035 0.00000 -0.00082 -0.00082 2.73753 R3 2.06000 -0.00001 0.00000 0.00002 0.00002 2.06001 R4 2.76183 0.00014 0.00000 -0.00172 -0.00172 2.76011 R5 2.05910 0.00000 0.00000 -0.00006 -0.00006 2.05904 R6 2.76126 -0.00030 0.00000 -0.00164 -0.00164 2.75961 R7 2.59366 -0.00049 0.00000 0.00335 0.00335 2.59701 R8 2.76014 0.00019 0.00000 -0.00178 -0.00178 2.75836 R9 2.58387 -0.00092 0.00000 0.00211 0.00211 2.58598 R10 2.55710 -0.00004 0.00000 0.00079 0.00079 2.55789 R11 2.06065 -0.00002 0.00000 -0.00015 -0.00015 2.06050 R12 2.05572 0.00000 0.00000 -0.00004 -0.00004 2.05568 R13 2.04720 -0.00007 0.00000 0.00072 0.00072 2.04792 R14 2.04577 -0.00007 0.00000 0.00023 0.00023 2.04600 R15 2.04679 0.00004 0.00000 0.00030 0.00030 2.04710 R16 2.73967 -0.00015 0.00000 0.00392 0.00392 2.74358 R17 4.00021 0.00126 0.00000 -0.02596 -0.02596 3.97425 R18 4.09563 -0.00015 0.00000 -0.01579 -0.01579 4.07984 R19 2.69266 0.00010 0.00000 0.00188 0.00188 2.69453 R20 2.04917 -0.00004 0.00000 0.00028 0.00027 2.04945 A1 2.10834 0.00005 0.00000 0.00029 0.00028 2.10862 A2 2.12144 -0.00002 0.00000 -0.00048 -0.00048 2.12096 A3 2.05340 -0.00003 0.00000 0.00019 0.00019 2.05359 A4 2.12325 -0.00019 0.00000 -0.00092 -0.00092 2.12232 A5 2.11809 0.00010 0.00000 0.00006 0.00006 2.11814 A6 2.04185 0.00010 0.00000 0.00087 0.00087 2.04272 A7 2.05157 0.00013 0.00000 0.00049 0.00049 2.05206 A8 2.09992 0.00088 0.00000 0.00229 0.00229 2.10221 A9 2.12471 -0.00102 0.00000 -0.00267 -0.00267 2.12204 A10 2.05974 0.00016 0.00000 0.00113 0.00112 2.06086 A11 2.11839 -0.00142 0.00000 -0.00593 -0.00593 2.11246 A12 2.09875 0.00125 0.00000 0.00441 0.00441 2.10316 A13 2.12492 -0.00021 0.00000 -0.00112 -0.00113 2.12379 A14 2.04067 0.00010 0.00000 0.00072 0.00073 2.04140 A15 2.11754 0.00011 0.00000 0.00040 0.00041 2.11795 A16 2.09826 0.00006 0.00000 0.00003 0.00002 2.09827 A17 2.05726 -0.00003 0.00000 0.00030 0.00031 2.05757 A18 2.12765 -0.00003 0.00000 -0.00034 -0.00033 2.12732 A19 2.14287 0.00034 0.00000 0.00031 0.00031 2.14318 A20 2.11727 0.00033 0.00000 0.00054 0.00053 2.11779 A21 1.96630 -0.00036 0.00000 -0.00330 -0.00331 1.96299 A22 2.10458 0.00126 0.00000 0.01356 0.01357 2.11815 A23 1.98218 0.00086 0.00000 0.00620 0.00619 1.98837 A24 2.28127 -0.00003 0.00000 -0.00429 -0.00429 2.27698 A25 2.13072 0.00014 0.00000 0.00210 0.00210 2.13282 A26 1.70524 0.00016 0.00000 -0.00054 -0.00054 1.70470 A27 2.16435 -0.00012 0.00000 -0.00018 -0.00018 2.16417 A28 1.75213 0.00002 0.00000 -0.00348 -0.00348 1.74865 A29 1.98057 0.00003 0.00000 -0.00189 -0.00189 1.97868 D1 0.01314 0.00005 0.00000 0.00135 0.00135 0.01450 D2 -3.13123 0.00011 0.00000 0.00287 0.00287 -3.12836 D3 -3.12940 -0.00006 0.00000 -0.00284 -0.00283 -3.13223 D4 0.00941 -0.00001 0.00000 -0.00132 -0.00132 0.00809 D5 -0.00683 0.00002 0.00000 0.00499 0.00499 -0.00184 D6 3.12905 -0.00003 0.00000 0.00349 0.00349 3.13254 D7 3.13568 0.00013 0.00000 0.00902 0.00902 -3.13848 D8 -0.01163 0.00008 0.00000 0.00752 0.00752 -0.00411 D9 0.00037 0.00001 0.00000 -0.00328 -0.00328 -0.00291 D10 -3.01671 0.00014 0.00000 -0.00409 -0.00409 -3.02081 D11 -3.13856 -0.00004 0.00000 -0.00474 -0.00474 3.13989 D12 0.12755 0.00008 0.00000 -0.00554 -0.00554 0.12200 D13 -0.01928 -0.00013 0.00000 -0.00073 -0.00073 -0.02001 D14 -3.04075 -0.00014 0.00000 0.00271 0.00270 -3.03805 D15 2.99592 -0.00012 0.00000 0.00046 0.00046 2.99639 D16 -0.02555 -0.00012 0.00000 0.00391 0.00390 -0.02165 D17 -2.80226 -0.00068 0.00000 0.00326 0.00325 -2.79901 D18 -0.04247 0.00023 0.00000 -0.00536 -0.00536 -0.04783 D19 0.46917 -0.00064 0.00000 0.00217 0.00216 0.47133 D20 -3.05423 0.00027 0.00000 -0.00645 -0.00645 -3.06068 D21 0.02619 0.00020 0.00000 0.00701 0.00702 0.03321 D22 -3.12694 0.00018 0.00000 0.00756 0.00757 -3.11938 D23 3.04907 0.00001 0.00000 0.00287 0.00286 3.05193 D24 -0.10407 0.00000 0.00000 0.00342 0.00341 -0.10066 D25 2.91997 -0.00032 0.00000 -0.01446 -0.01446 2.90550 D26 1.04493 -0.00051 0.00000 -0.01052 -0.01052 1.03440 D27 -0.36197 0.00014 0.00000 -0.01433 -0.01433 -0.37629 D28 -0.09885 -0.00025 0.00000 -0.01070 -0.01070 -0.10955 D29 -1.97389 -0.00044 0.00000 -0.00676 -0.00676 -1.98065 D30 2.90240 0.00021 0.00000 -0.01057 -0.01056 2.89184 D31 -0.01332 -0.00014 0.00000 -0.00917 -0.00917 -0.02249 D32 3.13423 -0.00010 0.00000 -0.00761 -0.00761 3.12662 D33 3.14032 -0.00013 0.00000 -0.00975 -0.00975 3.13058 D34 0.00468 -0.00008 0.00000 -0.00819 -0.00819 -0.00351 D35 1.77459 0.00004 0.00000 0.00351 0.00351 1.77810 D36 2.33427 0.00016 0.00000 0.00754 0.00754 2.34182 D37 -0.68456 -0.00035 0.00000 -0.00947 -0.00946 -0.69402 D38 -2.86149 -0.00056 0.00000 -0.01050 -0.01050 -2.87199 Item Value Threshold Converged? Maximum Force 0.001416 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.029975 0.001800 NO RMS Displacement 0.010349 0.001200 NO Predicted change in Energy=-1.585564D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578056 -1.032141 0.404229 2 6 0 1.555985 -1.370385 -0.416956 3 6 0 0.578064 -0.383757 -0.868127 4 6 0 0.737313 0.989695 -0.398214 5 6 0 1.843371 1.281754 0.508396 6 6 0 2.727696 0.327367 0.881614 7 1 0 -1.104398 -0.091735 -2.194944 8 1 0 3.312183 -1.767759 0.733271 9 1 0 1.427952 -2.392698 -0.771511 10 6 0 -0.527696 -0.776018 -1.583714 11 1 0 1.932614 2.308361 0.864798 12 1 0 3.561105 0.544496 1.546168 13 1 0 -0.221490 2.901471 -0.170439 14 8 0 -1.841687 1.002620 0.244146 15 16 0 -2.041736 -0.432058 0.146561 16 8 0 -1.778499 -1.469240 1.088958 17 6 0 -0.202539 1.944344 -0.677427 18 1 0 -0.910465 1.877178 -1.496278 19 1 0 -0.677748 -1.810341 -1.866366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354025 0.000000 3 C 2.457491 1.460589 0.000000 4 C 2.849574 2.498110 1.460325 0.000000 5 C 2.429964 2.823598 2.503946 1.459660 0.000000 6 C 1.448637 2.437530 2.861505 2.457288 1.353579 7 H 4.604404 3.445842 2.162498 2.790990 4.228931 8 H 1.090112 2.136624 3.457650 3.938752 3.392272 9 H 2.134530 1.089599 2.183457 3.472307 3.913097 10 C 3.696378 2.460959 1.374277 2.474550 3.772705 11 H 3.433319 3.913811 3.476398 2.182390 1.090371 12 H 2.180870 3.397224 3.948292 3.457257 2.138020 13 H 4.862203 4.633459 3.452359 2.150831 2.710711 14 O 4.868266 4.196711 3.002397 2.657825 3.705051 15 S 4.665724 3.760533 2.809854 3.168797 4.261706 16 O 4.431646 3.660100 3.249899 3.819339 4.585081 17 C 4.214399 3.761340 2.462877 1.368443 2.455799 18 H 4.924008 4.218410 2.778871 2.169918 3.457869 19 H 4.044930 2.698873 2.146785 3.463823 4.642908 6 7 8 9 10 6 C 0.000000 7 H 4.932119 0.000000 8 H 2.180179 5.557849 0.000000 9 H 3.438155 3.705859 2.491033 0.000000 10 C 4.229997 1.083712 4.593108 2.664186 0.000000 11 H 2.134661 4.934159 4.305261 5.003214 4.643461 12 H 1.087818 6.013953 2.463593 4.306865 5.315845 13 H 4.053459 3.719870 5.924969 5.577650 3.951586 14 O 4.662788 2.773151 5.871679 4.821854 2.869006 15 S 4.885132 2.545009 5.549124 4.089706 2.324753 16 O 4.855573 3.624355 5.111817 3.820399 3.031211 17 C 3.692086 2.694777 5.303117 4.634359 2.885732 18 H 4.614380 2.098181 6.007263 4.921923 2.682090 19 H 4.870138 1.801000 4.762297 2.443731 1.082698 11 12 13 14 15 11 H 0.000000 12 H 2.495489 0.000000 13 H 2.462451 4.775992 0.000000 14 O 4.041723 5.576316 2.530327 0.000000 15 S 4.880699 5.856995 3.811326 1.451841 0.000000 16 O 5.300272 5.724993 4.807648 2.613004 1.425886 17 C 2.658918 4.590094 1.083277 2.103080 3.115909 18 H 3.720712 5.570230 1.811549 2.158959 3.051437 19 H 5.589004 5.929462 5.028471 3.704290 2.794996 16 17 18 19 16 O 0.000000 17 C 4.154072 0.000000 18 H 4.316879 1.084522 0.000000 19 H 3.172057 3.966996 3.713344 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515053 -1.170741 -0.230137 2 6 0 -1.427322 -1.401203 0.542593 3 6 0 -0.489065 -0.334252 0.881134 4 6 0 -0.762129 0.999160 0.351985 5 6 0 -1.935612 1.173838 -0.498328 6 6 0 -2.778099 0.148939 -0.766610 7 1 0 1.246310 0.130992 2.084637 8 1 0 -3.219157 -1.966142 -0.474918 9 1 0 -1.214327 -2.392878 0.940637 10 6 0 0.679280 -0.619345 1.546211 11 1 0 -2.110341 2.172021 -0.900832 12 1 0 -3.661038 0.278655 -1.388655 13 1 0 0.058805 2.949605 -0.032598 14 8 0 1.768861 1.131533 -0.448390 15 16 0 2.064657 -0.280974 -0.289739 16 8 0 1.812874 -1.382463 -1.159497 17 6 0 0.130160 2.022473 0.523120 18 1 0 0.887625 2.043190 1.299010 19 1 0 0.910764 -1.625632 1.871841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574580 0.8112157 0.6892127 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 341.0876097615 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: "H:\Year 3\Transition state labs\XyleneTsoptpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002241 -0.000815 -0.002468 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540797435895E-02 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9998 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 0.000006699 0.000013537 0.000010126 2 6 -0.000014112 0.000011286 -0.000013332 3 6 0.000084365 0.000033528 0.000070742 4 6 0.000040420 -0.000037936 -0.000002717 5 6 -0.000010364 0.000002653 -0.000008836 6 6 0.000011139 -0.000011278 -0.000014902 7 1 0.000004939 0.000013722 -0.000036159 8 1 -0.000005240 -0.000003178 0.000008146 9 1 0.000004664 0.000000796 -0.000006053 10 6 -0.000055802 -0.000043041 -0.000020795 11 1 -0.000016552 -0.000006254 0.000022718 12 1 0.000007001 0.000002596 -0.000009169 13 1 -0.000007894 0.000005099 -0.000002626 14 8 0.000049147 0.000065775 0.000049924 15 16 -0.000050415 -0.000022079 -0.000034388 16 8 -0.000005049 -0.000022291 0.000031059 17 6 -0.000040042 0.000005464 -0.000009036 18 1 -0.000005703 0.000006256 -0.000019479 19 1 0.000002799 -0.000014656 -0.000015221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084365 RMS 0.000027634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000126052 RMS 0.000032370 Search for a saddle point. Step number 21 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 10 11 13 14 15 16 17 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03507 0.00195 0.00675 0.00759 0.00953 Eigenvalues --- 0.01568 0.01766 0.01994 0.02253 0.02305 Eigenvalues --- 0.02736 0.02777 0.02867 0.03048 0.03229 Eigenvalues --- 0.03522 0.06287 0.07063 0.07533 0.08447 Eigenvalues --- 0.09200 0.10361 0.10760 0.10940 0.11162 Eigenvalues --- 0.11213 0.13694 0.14753 0.14887 0.16431 Eigenvalues --- 0.18117 0.23378 0.25599 0.26263 0.26508 Eigenvalues --- 0.27017 0.27235 0.27643 0.28057 0.28100 Eigenvalues --- 0.33630 0.39844 0.41137 0.44640 0.46114 Eigenvalues --- 0.50767 0.59778 0.64908 0.70045 0.71263 Eigenvalues --- 0.82006 Eigenvectors required to have negative eigenvalues: R17 D27 D19 D17 D30 1 -0.68593 -0.32317 0.31328 0.25727 -0.24974 R18 A24 R16 D18 D25 1 -0.17201 -0.14522 0.13210 -0.11301 -0.10729 RFO step: Lambda0=2.646387467D-09 Lambda=-1.30656359D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00373451 RMS(Int)= 0.00000814 Iteration 2 RMS(Cart)= 0.00001147 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R2 2.73753 -0.00002 0.00000 -0.00003 -0.00003 2.73750 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.76011 -0.00001 0.00000 0.00004 0.00004 2.76016 R5 2.05904 0.00000 0.00000 0.00003 0.00003 2.05907 R6 2.75961 0.00001 0.00000 0.00003 0.00003 2.75965 R7 2.59701 0.00009 0.00000 -0.00003 -0.00003 2.59698 R8 2.75836 0.00000 0.00000 -0.00010 -0.00010 2.75825 R9 2.58598 0.00006 0.00000 0.00012 0.00012 2.58610 R10 2.55789 0.00000 0.00000 0.00002 0.00002 2.55792 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R12 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05567 R13 2.04792 0.00003 0.00000 0.00000 0.00000 2.04792 R14 2.04600 0.00002 0.00000 0.00001 0.00001 2.04601 R15 2.04710 0.00000 0.00000 0.00004 0.00004 2.04714 R16 2.74358 0.00005 0.00000 -0.00011 -0.00011 2.74347 R17 3.97425 0.00001 0.00000 -0.00184 -0.00184 3.97241 R18 4.07984 0.00001 0.00000 0.00208 0.00208 4.08192 R19 2.69453 0.00004 0.00000 -0.00021 -0.00021 2.69433 R20 2.04945 0.00002 0.00000 0.00009 0.00009 2.04954 A1 2.10862 0.00000 0.00000 0.00000 -0.00001 2.10861 A2 2.12096 0.00000 0.00000 0.00001 0.00001 2.12097 A3 2.05359 0.00000 0.00000 -0.00001 -0.00001 2.05358 A4 2.12232 0.00001 0.00000 0.00008 0.00008 2.12240 A5 2.11814 -0.00001 0.00000 -0.00002 -0.00002 2.11812 A6 2.04272 0.00000 0.00000 -0.00005 -0.00005 2.04266 A7 2.05206 0.00000 0.00000 -0.00014 -0.00015 2.05192 A8 2.10221 -0.00003 0.00000 -0.00014 -0.00014 2.10207 A9 2.12204 0.00004 0.00000 0.00040 0.00040 2.12244 A10 2.06086 -0.00001 0.00000 0.00012 0.00012 2.06098 A11 2.11246 0.00008 0.00000 0.00007 0.00007 2.11254 A12 2.10316 -0.00007 0.00000 0.00001 0.00001 2.10317 A13 2.12379 0.00001 0.00000 -0.00002 -0.00002 2.12376 A14 2.04140 -0.00001 0.00000 0.00000 0.00001 2.04140 A15 2.11795 -0.00001 0.00000 0.00002 0.00002 2.11797 A16 2.09827 0.00000 0.00000 -0.00004 -0.00004 2.09823 A17 2.05757 0.00000 0.00000 0.00001 0.00001 2.05758 A18 2.12732 0.00000 0.00000 0.00003 0.00003 2.12735 A19 2.14318 -0.00001 0.00000 0.00027 0.00027 2.14345 A20 2.11779 0.00000 0.00000 0.00045 0.00045 2.11825 A21 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A22 2.11815 0.00009 0.00000 -0.00050 -0.00050 2.11765 A23 1.98837 0.00005 0.00000 -0.00319 -0.00319 1.98518 A24 2.27698 -0.00001 0.00000 0.00128 0.00128 2.27826 A25 2.13282 -0.00002 0.00000 0.00039 0.00039 2.13321 A26 1.70470 0.00013 0.00000 0.00013 0.00013 1.70483 A27 2.16417 0.00000 0.00000 0.00007 0.00007 2.16424 A28 1.74865 -0.00010 0.00000 -0.00251 -0.00251 1.74615 A29 1.97868 0.00002 0.00000 -0.00040 -0.00040 1.97828 D1 0.01450 -0.00001 0.00000 0.00018 0.00018 0.01468 D2 -3.12836 -0.00001 0.00000 -0.00011 -0.00011 -3.12848 D3 -3.13223 0.00000 0.00000 -0.00125 -0.00125 -3.13348 D4 0.00809 -0.00001 0.00000 -0.00154 -0.00154 0.00655 D5 -0.00184 0.00001 0.00000 0.00350 0.00350 0.00166 D6 3.13254 0.00001 0.00000 0.00358 0.00358 3.13612 D7 -3.13848 0.00000 0.00000 0.00487 0.00487 -3.13361 D8 -0.00411 0.00000 0.00000 0.00495 0.00495 0.00084 D9 -0.00291 0.00000 0.00000 -0.00351 -0.00351 -0.00642 D10 -3.02081 -0.00003 0.00000 -0.00457 -0.00457 -3.02537 D11 3.13989 0.00001 0.00000 -0.00323 -0.00323 3.13667 D12 0.12200 -0.00002 0.00000 -0.00429 -0.00429 0.11771 D13 -0.02001 0.00001 0.00000 0.00329 0.00329 -0.01672 D14 -3.03805 0.00000 0.00000 0.00138 0.00138 -3.03666 D15 2.99639 0.00002 0.00000 0.00432 0.00432 3.00071 D16 -0.02165 0.00002 0.00000 0.00242 0.00242 -0.01923 D17 -2.79901 0.00003 0.00000 -0.00037 -0.00037 -2.79937 D18 -0.04783 0.00000 0.00000 0.00198 0.00198 -0.04585 D19 0.47133 0.00001 0.00000 -0.00143 -0.00143 0.46990 D20 -3.06068 -0.00002 0.00000 0.00092 0.00092 -3.05976 D21 0.03321 0.00000 0.00000 0.00021 0.00021 0.03341 D22 -3.11938 0.00001 0.00000 0.00042 0.00042 -3.11896 D23 3.05193 0.00002 0.00000 0.00211 0.00211 3.05404 D24 -0.10066 0.00002 0.00000 0.00232 0.00232 -0.09834 D25 2.90550 0.00004 0.00000 -0.00098 -0.00098 2.90452 D26 1.03440 0.00008 0.00000 0.00187 0.00187 1.03628 D27 -0.37629 0.00000 0.00000 -0.00047 -0.00047 -0.37676 D28 -0.10955 0.00003 0.00000 -0.00294 -0.00294 -0.11249 D29 -1.98065 0.00007 0.00000 -0.00009 -0.00009 -1.98073 D30 2.89184 -0.00001 0.00000 -0.00243 -0.00243 2.88941 D31 -0.02249 0.00000 0.00000 -0.00363 -0.00363 -0.02612 D32 3.12662 0.00000 0.00000 -0.00371 -0.00371 3.12291 D33 3.13058 -0.00001 0.00000 -0.00385 -0.00385 3.12673 D34 -0.00351 -0.00001 0.00000 -0.00393 -0.00393 -0.00743 D35 1.77810 0.00001 0.00000 0.00790 0.00790 1.78600 D36 2.34182 0.00002 0.00000 0.00651 0.00651 2.34833 D37 -0.69402 -0.00004 0.00000 -0.00619 -0.00619 -0.70021 D38 -2.87199 -0.00003 0.00000 -0.00592 -0.00592 -2.87792 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.019273 0.001800 NO RMS Displacement 0.003738 0.001200 NO Predicted change in Energy=-6.519362D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.579009 -1.031748 0.404531 2 6 0 1.555738 -1.370700 -0.414857 3 6 0 0.578342 -0.384083 -0.867262 4 6 0 0.737025 0.989290 -0.396874 5 6 0 1.844293 1.282140 0.507913 6 6 0 2.730457 0.328585 0.878937 7 1 0 -1.101859 -0.092097 -2.197186 8 1 0 3.312032 -1.767664 0.735366 9 1 0 1.426422 -2.393618 -0.767238 10 6 0 -0.525703 -0.776384 -1.585444 11 1 0 1.932785 2.308587 0.864968 12 1 0 3.566744 0.547028 1.539424 13 1 0 -0.223355 2.900487 -0.167992 14 8 0 -1.840589 1.003600 0.248305 15 16 0 -2.044543 -0.430108 0.145559 16 8 0 -1.788698 -1.472100 1.084512 17 6 0 -0.203193 1.943767 -0.675752 18 1 0 -0.910872 1.876925 -1.494907 19 1 0 -0.675954 -1.810756 -1.867841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354019 0.000000 3 C 2.457559 1.460612 0.000000 4 C 2.849517 2.498033 1.460342 0.000000 5 C 2.429932 2.823532 2.504005 1.459604 0.000000 6 C 1.448621 2.437507 2.861591 2.457233 1.353592 7 H 4.604417 3.445917 2.162644 2.791418 4.229173 8 H 1.090114 2.136624 3.457713 3.938709 3.392241 9 H 2.134523 1.089612 2.183455 3.472248 3.913032 10 C 3.696545 2.460870 1.374263 2.474830 3.773135 11 H 3.433285 3.913729 3.476436 2.182345 1.090373 12 H 2.180857 3.397211 3.948374 3.457189 2.138046 13 H 4.862457 4.633482 3.452548 2.151136 2.711284 14 O 4.868253 4.196680 3.003561 2.657170 3.704503 15 S 4.669718 3.763084 2.812018 3.169549 4.264521 16 O 4.442200 3.666557 3.255162 3.825209 4.595316 17 C 4.214421 3.761330 2.462998 1.368506 2.455813 18 H 4.924176 4.218738 2.779182 2.170055 3.457745 19 H 4.045406 2.699122 2.147047 3.464175 4.643475 6 7 8 9 10 6 C 0.000000 7 H 4.932155 0.000000 8 H 2.180161 5.557861 0.000000 9 H 3.438137 3.705935 2.491016 0.000000 10 C 4.230450 1.083713 4.593148 2.663775 0.000000 11 H 2.134686 4.934484 4.305223 5.003122 4.643891 12 H 1.087813 6.013866 2.463572 4.306863 5.316422 13 H 4.054102 3.720880 5.925086 5.577490 3.952209 14 O 4.663454 2.779693 5.870829 4.821387 2.874004 15 S 4.890202 2.547814 5.552461 4.090986 2.328766 16 O 4.869034 3.625700 5.121202 3.822979 3.034443 17 C 3.692178 2.695756 5.303092 4.634320 2.886308 18 H 4.614301 2.099218 6.007501 4.922396 2.682648 19 H 4.870852 1.801014 4.762623 2.443571 1.082704 11 12 13 14 15 11 H 0.000000 12 H 2.495557 0.000000 13 H 2.462984 4.776912 0.000000 14 O 4.040002 5.578055 2.527238 0.000000 15 S 4.882329 5.863804 3.808923 1.451782 0.000000 16 O 5.309542 5.741479 4.810258 2.613623 1.425777 17 C 2.658818 4.590241 1.083300 2.102109 3.114547 18 H 3.720448 5.569995 1.811370 2.160060 3.049383 19 H 5.589521 5.930353 5.028930 3.708779 2.798750 16 17 18 19 16 O 0.000000 17 C 4.156983 0.000000 18 H 4.317401 1.084570 0.000000 19 H 3.173212 3.967496 3.713928 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.516021 -1.171951 -0.233628 2 6 0 -1.427369 -1.403722 0.537403 3 6 0 -0.490437 -0.336695 0.879453 4 6 0 -0.763598 0.997356 0.351922 5 6 0 -1.937942 1.173498 -0.496804 6 6 0 -2.781374 0.149327 -0.764959 7 1 0 1.241983 0.127666 2.087807 8 1 0 -3.218464 -1.967734 -0.481927 9 1 0 -1.212711 -2.396566 0.931657 10 6 0 0.676226 -0.622138 1.547301 11 1 0 -2.112424 2.172094 -0.898394 12 1 0 -3.666819 0.280857 -1.383040 13 1 0 0.057761 2.948453 -0.030147 14 8 0 1.766052 1.133913 -0.449813 15 16 0 2.066842 -0.277181 -0.288548 16 8 0 1.824082 -1.381530 -1.157064 17 6 0 0.128282 2.020806 0.524863 18 1 0 0.885114 2.041042 1.301451 19 1 0 0.908413 -1.628868 1.871078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6581572 0.8099099 0.6880677 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 341.0142153682 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: "H:\Year 3\Transition state labs\XyleneTsoptpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000640 0.000391 -0.000515 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540668324470E-02 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9998 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 -0.000034412 -0.000034867 0.000005617 2 6 0.000023438 -0.000026593 0.000029480 3 6 -0.000146827 -0.000058851 -0.000131110 4 6 -0.000027480 0.000107150 -0.000112605 5 6 0.000001401 -0.000017808 0.000066167 6 6 -0.000010446 0.000034986 0.000007192 7 1 0.000006342 -0.000016178 0.000062257 8 1 0.000032019 0.000013390 -0.000049814 9 1 0.000003241 0.000001891 -0.000001277 10 6 0.000038567 0.000113657 0.000156571 11 1 0.000027319 0.000008075 -0.000033884 12 1 -0.000036909 -0.000011712 0.000049429 13 1 0.000071707 0.000005485 -0.000032123 14 8 -0.000018714 -0.000181663 -0.000042413 15 16 0.000007064 0.000037253 -0.000014192 16 8 0.000024858 0.000049381 -0.000034760 17 6 0.000008725 -0.000028447 0.000034145 18 1 0.000011286 -0.000026244 0.000023723 19 1 0.000018820 0.000031097 0.000017599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181663 RMS 0.000056629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000254455 RMS 0.000072683 Search for a saddle point. Step number 22 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 10 11 13 14 15 16 17 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03534 0.00245 0.00745 0.00816 0.01026 Eigenvalues --- 0.01592 0.01797 0.01968 0.02252 0.02294 Eigenvalues --- 0.02705 0.02808 0.02887 0.03057 0.03290 Eigenvalues --- 0.03479 0.06287 0.07019 0.07474 0.08462 Eigenvalues --- 0.09224 0.10363 0.10764 0.10940 0.11162 Eigenvalues --- 0.11214 0.13744 0.14753 0.14887 0.16434 Eigenvalues --- 0.18226 0.23397 0.25591 0.26263 0.26506 Eigenvalues --- 0.27019 0.27236 0.27642 0.28058 0.28106 Eigenvalues --- 0.33695 0.39845 0.41155 0.44653 0.46291 Eigenvalues --- 0.50788 0.59886 0.64908 0.70089 0.71277 Eigenvalues --- 0.82449 Eigenvectors required to have negative eigenvalues: R17 D27 D19 D17 D30 1 -0.68530 -0.31953 0.31729 0.25880 -0.25424 R18 A24 R16 D18 R7 1 -0.17553 -0.14695 0.13592 -0.11670 0.10861 RFO step: Lambda0=1.530607748D-08 Lambda=-3.13231976D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00305424 RMS(Int)= 0.00000408 Iteration 2 RMS(Cart)= 0.00000532 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 -0.00001 0.00000 0.00001 0.00001 2.55873 R2 2.73750 0.00005 0.00000 0.00003 0.00003 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76016 0.00002 0.00000 -0.00005 -0.00005 2.76011 R5 2.05907 0.00000 0.00000 -0.00002 -0.00002 2.05905 R6 2.75965 -0.00010 0.00000 -0.00001 -0.00001 2.75963 R7 2.59698 -0.00021 0.00000 0.00003 0.00003 2.59701 R8 2.75825 0.00002 0.00000 0.00010 0.00010 2.75835 R9 2.58610 -0.00016 0.00000 -0.00011 -0.00011 2.58599 R10 2.55792 -0.00001 0.00000 -0.00002 -0.00002 2.55790 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 R13 2.04792 -0.00005 0.00000 0.00002 0.00002 2.04794 R14 2.04601 -0.00004 0.00000 0.00000 0.00000 2.04601 R15 2.04714 -0.00001 0.00000 -0.00004 -0.00004 2.04710 R16 2.74347 -0.00009 0.00000 0.00009 0.00009 2.74356 R17 3.97241 0.00000 0.00000 0.00168 0.00168 3.97409 R18 4.08192 -0.00001 0.00000 -0.00044 -0.00044 4.08148 R19 2.69433 -0.00005 0.00000 0.00018 0.00018 2.69450 R20 2.04954 -0.00002 0.00000 -0.00006 -0.00006 2.04948 A1 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A2 2.12097 0.00000 0.00000 -0.00001 -0.00001 2.12096 A3 2.05358 0.00000 0.00000 0.00001 0.00001 2.05359 A4 2.12240 -0.00004 0.00000 -0.00007 -0.00007 2.12233 A5 2.11812 0.00002 0.00000 0.00002 0.00002 2.11815 A6 2.04266 0.00002 0.00000 0.00005 0.00005 2.04271 A7 2.05192 0.00003 0.00000 0.00013 0.00013 2.05205 A8 2.10207 0.00011 0.00000 0.00017 0.00017 2.10224 A9 2.12244 -0.00015 0.00000 -0.00036 -0.00036 2.12209 A10 2.06098 0.00003 0.00000 -0.00011 -0.00012 2.06087 A11 2.11254 -0.00019 0.00000 -0.00009 -0.00009 2.11245 A12 2.10317 0.00016 0.00000 0.00001 0.00001 2.10318 A13 2.12376 -0.00003 0.00000 0.00001 0.00001 2.12377 A14 2.04140 0.00002 0.00000 0.00000 0.00000 2.04141 A15 2.11797 0.00001 0.00000 -0.00001 -0.00001 2.11796 A16 2.09823 0.00001 0.00000 0.00004 0.00004 2.09827 A17 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12735 0.00000 0.00000 -0.00003 -0.00003 2.12732 A19 2.14345 0.00000 0.00000 -0.00025 -0.00025 2.14320 A20 2.11825 -0.00001 0.00000 -0.00037 -0.00037 2.11787 A21 1.96300 0.00002 0.00000 0.00000 -0.00001 1.96300 A22 2.11765 -0.00010 0.00000 0.00051 0.00051 2.11816 A23 1.98518 -0.00007 0.00000 0.00187 0.00187 1.98705 A24 2.27826 -0.00005 0.00000 -0.00109 -0.00109 2.27717 A25 2.13321 -0.00001 0.00000 -0.00029 -0.00029 2.13292 A26 1.70483 -0.00025 0.00000 -0.00057 -0.00057 1.70427 A27 2.16424 0.00000 0.00000 -0.00008 -0.00008 2.16416 A28 1.74615 0.00025 0.00000 0.00206 0.00206 1.74820 A29 1.97828 0.00001 0.00000 0.00032 0.00032 1.97860 D1 0.01468 0.00002 0.00000 0.00005 0.00005 0.01473 D2 -3.12848 0.00004 0.00000 0.00010 0.00010 -3.12837 D3 -3.13348 0.00001 0.00000 0.00119 0.00119 -3.13229 D4 0.00655 0.00003 0.00000 0.00124 0.00124 0.00780 D5 0.00166 -0.00004 0.00000 -0.00317 -0.00317 -0.00151 D6 3.13612 -0.00004 0.00000 -0.00341 -0.00341 3.13271 D7 -3.13361 -0.00003 0.00000 -0.00427 -0.00427 -3.13788 D8 0.00084 -0.00003 0.00000 -0.00450 -0.00450 -0.00366 D9 -0.00642 0.00003 0.00000 0.00331 0.00331 -0.00311 D10 -3.02537 0.00009 0.00000 0.00387 0.00387 -3.02150 D11 3.13667 0.00001 0.00000 0.00327 0.00327 3.13993 D12 0.11771 0.00007 0.00000 0.00382 0.00382 0.12154 D13 -0.01672 -0.00006 0.00000 -0.00365 -0.00365 -0.02038 D14 -3.03666 -0.00001 0.00000 -0.00183 -0.00183 -3.03850 D15 3.00071 -0.00010 0.00000 -0.00418 -0.00418 2.99653 D16 -0.01923 -0.00006 0.00000 -0.00236 -0.00236 -0.02159 D17 -2.79937 -0.00006 0.00000 0.00071 0.00071 -2.79866 D18 -0.04585 -0.00003 0.00000 -0.00129 -0.00129 -0.04713 D19 0.46990 -0.00001 0.00000 0.00126 0.00126 0.47116 D20 -3.05976 0.00002 0.00000 -0.00074 -0.00074 -3.06050 D21 0.03341 0.00004 0.00000 0.00072 0.00072 0.03414 D22 -3.11896 0.00002 0.00000 0.00078 0.00078 -3.11818 D23 3.05404 -0.00003 0.00000 -0.00110 -0.00110 3.05294 D24 -0.09834 -0.00005 0.00000 -0.00104 -0.00104 -0.09938 D25 2.90452 -0.00007 0.00000 0.00137 0.00137 2.90589 D26 1.03628 -0.00020 0.00000 -0.00066 -0.00066 1.03562 D27 -0.37676 -0.00002 0.00000 0.00089 0.00089 -0.37587 D28 -0.11249 -0.00002 0.00000 0.00325 0.00325 -0.10924 D29 -1.98073 -0.00014 0.00000 0.00122 0.00122 -1.97952 D30 2.88941 0.00003 0.00000 0.00277 0.00277 2.89217 D31 -0.02612 0.00001 0.00000 0.00271 0.00271 -0.02340 D32 3.12291 0.00001 0.00000 0.00296 0.00296 3.12587 D33 3.12673 0.00003 0.00000 0.00265 0.00265 3.12938 D34 -0.00743 0.00003 0.00000 0.00290 0.00290 -0.00453 D35 1.78600 -0.00002 0.00000 -0.00459 -0.00459 1.78141 D36 2.34833 -0.00004 0.00000 -0.00391 -0.00391 2.34442 D37 -0.70021 -0.00002 0.00000 0.00312 0.00312 -0.69710 D38 -2.87792 0.00000 0.00000 0.00301 0.00301 -2.87491 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.012468 0.001800 NO RMS Displacement 0.003054 0.001200 NO Predicted change in Energy=-1.558506D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578607 -1.031942 0.403923 2 6 0 1.556293 -1.370408 -0.416866 3 6 0 0.578162 -0.383934 -0.867913 4 6 0 0.737348 0.989572 -0.398105 5 6 0 1.843269 1.281721 0.508635 6 6 0 2.728150 0.327604 0.881228 7 1 0 -1.104027 -0.092044 -2.195150 8 1 0 3.312858 -1.767462 0.732910 9 1 0 1.428337 -2.392752 -0.771363 10 6 0 -0.527397 -0.776277 -1.583772 11 1 0 1.931789 2.308105 0.865864 12 1 0 3.561859 0.544948 1.545335 13 1 0 -0.221343 2.901563 -0.171073 14 8 0 -1.840649 1.003132 0.246048 15 16 0 -2.042704 -0.431130 0.146702 16 8 0 -1.782100 -1.469884 1.088073 17 6 0 -0.202425 1.944210 -0.677641 18 1 0 -0.910416 1.876778 -1.496435 19 1 0 -0.677533 -1.810646 -1.866236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457491 1.460587 0.000000 4 C 2.849562 2.498105 1.460334 0.000000 5 C 2.429963 2.823597 2.503954 1.459655 0.000000 6 C 1.448637 2.437528 2.861508 2.457273 1.353580 7 H 4.604387 3.445839 2.162526 2.791043 4.228976 8 H 1.090113 2.136623 3.457650 3.938741 3.392271 9 H 2.134532 1.089600 2.183454 3.472305 3.913096 10 C 3.696425 2.460980 1.374281 2.474592 3.772742 11 H 3.433318 3.913802 3.476400 2.182392 1.090372 12 H 2.180868 3.397222 3.948295 3.457241 2.138021 13 H 4.862386 4.633588 3.452431 2.150893 2.710814 14 O 4.867882 4.196709 3.002584 2.657289 3.703758 15 S 4.667297 3.761999 2.810803 3.169211 4.262118 16 O 4.435722 3.663278 3.252077 3.821684 4.588070 17 C 4.214427 3.761354 2.462878 1.368446 2.455811 18 H 4.923952 4.218335 2.778800 2.169929 3.457917 19 H 4.045053 2.698974 2.146841 3.463887 4.642972 6 7 8 9 10 6 C 0.000000 7 H 4.932118 0.000000 8 H 2.180179 5.557826 0.000000 9 H 3.438155 3.705846 2.491033 0.000000 10 C 4.230055 1.083725 4.593149 2.664188 0.000000 11 H 2.134668 4.934237 4.305260 5.003202 4.643460 12 H 1.087818 6.013940 2.463590 4.306865 5.315916 13 H 4.053654 3.719906 5.925162 5.577774 3.951695 14 O 4.661944 2.775153 5.871274 4.822181 2.870396 15 S 4.886334 2.545656 5.550808 4.091324 2.325903 16 O 4.859641 3.624607 5.115984 3.823100 3.032182 17 C 3.692121 2.694819 5.303147 4.634372 2.885780 18 H 4.614368 2.098082 6.007205 4.921828 2.681983 19 H 4.870252 1.801020 4.762420 2.443826 1.082703 11 12 13 14 15 11 H 0.000000 12 H 2.495503 0.000000 13 H 2.462398 4.776223 0.000000 14 O 4.039605 5.575408 2.529858 0.000000 15 S 4.880286 5.858331 3.811191 1.451827 0.000000 16 O 5.302410 5.729445 4.809466 2.613090 1.425870 17 C 2.658889 4.590140 1.083279 2.103000 3.115832 18 H 3.720837 5.570224 1.811516 2.159824 3.050970 19 H 5.589010 5.929594 5.028578 3.705662 2.796189 16 17 18 19 16 O 0.000000 17 C 4.155617 0.000000 18 H 4.317368 1.084539 0.000000 19 H 3.172400 3.967043 3.713231 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515617 -1.170921 -0.231122 2 6 0 -1.427861 -1.401886 0.541421 3 6 0 -0.489646 -0.335138 0.880709 4 6 0 -0.762665 0.998589 0.352308 5 6 0 -1.935785 1.173663 -0.498416 6 6 0 -2.778581 0.149065 -0.766880 7 1 0 1.245053 0.129558 2.085449 8 1 0 -3.219662 -1.966191 -0.476500 9 1 0 -1.214930 -2.393789 0.938934 10 6 0 0.678354 -0.620515 1.546281 11 1 0 -2.109840 2.171818 -0.901282 12 1 0 -3.661633 0.279221 -1.388673 13 1 0 0.058036 2.949606 -0.030212 14 8 0 1.767411 1.132228 -0.448968 15 16 0 2.065428 -0.279694 -0.289390 16 8 0 1.816851 -1.382093 -1.158890 17 6 0 0.129369 2.021933 0.524609 18 1 0 0.886670 2.042064 1.300698 19 1 0 0.909952 -1.627000 1.871238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574961 0.8107754 0.6888935 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 341.0632121218 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: "H:\Year 3\Transition state labs\XyleneTsoptpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000406 -0.000229 0.000360 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825007795E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9998 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 -0.000000956 -0.000000287 0.000000739 2 6 -0.000000798 0.000000052 0.000000581 3 6 0.000001861 0.000000276 -0.000000884 4 6 0.000002032 0.000001564 -0.000006958 5 6 -0.000000428 -0.000000124 0.000000924 6 6 -0.000000282 0.000000670 -0.000000316 7 1 0.000001732 -0.000000026 -0.000000968 8 1 0.000000525 0.000000117 -0.000000844 9 1 0.000000598 0.000000046 -0.000000741 10 6 -0.000002224 0.000001983 0.000005457 11 1 0.000000289 0.000000076 -0.000000212 12 1 -0.000000534 -0.000000112 0.000000766 13 1 0.000000161 0.000000050 -0.000000312 14 8 0.000002311 -0.000001589 0.000002539 15 16 -0.000006397 0.000002505 -0.000003052 16 8 0.000001189 -0.000000737 0.000001430 17 6 -0.000001356 -0.000003735 0.000002940 18 1 0.000000696 -0.000000459 -0.000000348 19 1 0.000001581 -0.000000271 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006958 RMS 0.000001930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010589 RMS 0.000002092 Search for a saddle point. Step number 23 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 10 11 13 14 15 16 17 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03467 0.00406 0.00681 0.00781 0.01017 Eigenvalues --- 0.01621 0.01799 0.01971 0.02249 0.02290 Eigenvalues --- 0.02676 0.02772 0.02985 0.03057 0.03201 Eigenvalues --- 0.03453 0.06273 0.06971 0.07469 0.08474 Eigenvalues --- 0.09242 0.10364 0.10766 0.10940 0.11162 Eigenvalues --- 0.11214 0.13784 0.14753 0.14888 0.16433 Eigenvalues --- 0.18346 0.23432 0.25603 0.26263 0.26511 Eigenvalues --- 0.27022 0.27236 0.27645 0.28059 0.28109 Eigenvalues --- 0.33854 0.39844 0.41179 0.44691 0.46591 Eigenvalues --- 0.50846 0.60054 0.64908 0.70121 0.71303 Eigenvalues --- 0.83139 Eigenvectors required to have negative eigenvalues: R17 D27 D19 D30 D17 1 -0.68904 -0.31847 0.31358 -0.25791 0.25599 R18 A24 R16 D18 R7 1 -0.17224 -0.14607 0.13473 -0.11384 0.10734 RFO step: Lambda0=7.108653943D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006027 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 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75963 0.00000 0.00000 0.00000 0.00000 2.75963 R7 2.59701 0.00000 0.00000 0.00000 0.00000 2.59701 R8 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58599 0.00000 0.00000 -0.00001 -0.00001 2.58598 R10 2.55790 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04601 0.00000 0.00000 0.00000 0.00000 2.04602 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 2.74356 0.00000 0.00000 -0.00001 -0.00001 2.74355 R17 3.97409 0.00000 0.00000 0.00003 0.00003 3.97413 R18 4.08148 0.00000 0.00000 0.00007 0.00007 4.08154 R19 2.69450 0.00000 0.00000 0.00000 0.00000 2.69451 R20 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12232 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00001 0.00001 2.10225 A9 2.12209 0.00000 0.00000 -0.00001 -0.00001 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11245 0.00000 0.00000 -0.00001 -0.00001 2.11244 A12 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14320 0.00000 0.00000 0.00000 0.00000 2.14319 A20 2.11787 0.00000 0.00000 -0.00001 -0.00001 2.11786 A21 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A22 2.11816 0.00001 0.00000 0.00001 0.00001 2.11817 A23 1.98705 0.00000 0.00000 -0.00007 -0.00007 1.98698 A24 2.27717 0.00000 0.00000 -0.00001 -0.00001 2.27716 A25 2.13292 0.00000 0.00000 0.00000 0.00000 2.13292 A26 1.70427 0.00001 0.00000 0.00000 0.00000 1.70427 A27 2.16416 0.00000 0.00000 -0.00001 -0.00001 2.16416 A28 1.74820 0.00000 0.00000 -0.00001 -0.00001 1.74819 A29 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 D1 0.01473 0.00000 0.00000 -0.00001 -0.00001 0.01472 D2 -3.12837 0.00000 0.00000 -0.00002 -0.00002 -3.12839 D3 -3.13229 0.00000 0.00000 0.00002 0.00002 -3.13227 D4 0.00780 0.00000 0.00000 0.00001 0.00001 0.00780 D5 -0.00151 0.00000 0.00000 -0.00004 -0.00004 -0.00155 D6 3.13271 0.00000 0.00000 -0.00004 -0.00004 3.13267 D7 -3.13788 0.00000 0.00000 -0.00006 -0.00006 -3.13794 D8 -0.00366 0.00000 0.00000 -0.00006 -0.00006 -0.00373 D9 -0.00311 0.00000 0.00000 0.00004 0.00004 -0.00307 D10 -3.02150 0.00000 0.00000 0.00005 0.00005 -3.02145 D11 3.13993 0.00000 0.00000 0.00005 0.00005 3.13998 D12 0.12154 0.00000 0.00000 0.00006 0.00006 0.12160 D13 -0.02038 0.00000 0.00000 -0.00003 -0.00003 -0.02041 D14 -3.03850 0.00000 0.00000 0.00002 0.00002 -3.03848 D15 2.99653 0.00000 0.00000 -0.00004 -0.00004 2.99649 D16 -0.02159 0.00000 0.00000 0.00001 0.00001 -0.02158 D17 -2.79866 0.00000 0.00000 0.00003 0.00003 -2.79863 D18 -0.04713 0.00000 0.00000 -0.00002 -0.00002 -0.04716 D19 0.47116 0.00000 0.00000 0.00005 0.00005 0.47120 D20 -3.06050 0.00000 0.00000 -0.00001 -0.00001 -3.06052 D21 0.03414 0.00000 0.00000 -0.00001 -0.00001 0.03413 D22 -3.11818 0.00000 0.00000 0.00000 0.00000 -3.11818 D23 3.05294 0.00000 0.00000 -0.00006 -0.00006 3.05288 D24 -0.09938 0.00000 0.00000 -0.00006 -0.00006 -0.09943 D25 2.90589 0.00000 0.00000 0.00001 0.00001 2.90591 D26 1.03562 0.00000 0.00000 0.00002 0.00002 1.03564 D27 -0.37587 0.00000 0.00000 0.00000 0.00000 -0.37587 D28 -0.10924 0.00000 0.00000 0.00006 0.00006 -0.10918 D29 -1.97952 0.00000 0.00000 0.00008 0.00008 -1.97944 D30 2.89217 0.00000 0.00000 0.00005 0.00005 2.89223 D31 -0.02340 0.00000 0.00000 0.00005 0.00005 -0.02336 D32 3.12587 0.00000 0.00000 0.00005 0.00005 3.12592 D33 3.12938 0.00000 0.00000 0.00004 0.00004 3.12942 D34 -0.00453 0.00000 0.00000 0.00004 0.00004 -0.00449 D35 1.78141 0.00000 0.00000 0.00016 0.00016 1.78157 D36 2.34442 0.00000 0.00000 0.00011 0.00011 2.34453 D37 -0.69710 -0.00001 0.00000 -0.00018 -0.00018 -0.69728 D38 -2.87491 0.00000 0.00000 -0.00018 -0.00018 -2.87509 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000343 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-1.209200D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,17) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0827 -DE/DX = 0.0 ! ! R15 R(13,17) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,15) 1.4518 -DE/DX = 0.0 ! ! R17 R(14,17) 2.103 -DE/DX = 0.0 ! ! R18 R(14,18) 2.1598 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4259 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0845 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5222 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6621 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6004 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0387 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5737 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4494 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5865 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0789 -DE/DX = 0.0 ! ! A11 A(3,4,17) 121.0344 -DE/DX = 0.0 ! ! A12 A(5,4,17) 120.5032 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6831 -DE/DX = 0.0 ! ! A14 A(4,5,11) 116.9641 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.3499 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.89 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7961 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.3453 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4716 -DE/DX = 0.0 ! ! A22 A(15,14,17) 121.3616 -DE/DX = 0.0 ! ! A23 A(15,14,18) 113.8498 -DE/DX = 0.0 ! ! A24 A(14,15,16) 130.4721 -DE/DX = 0.0 ! ! A25 A(4,17,13) 122.2073 -DE/DX = 0.0 ! ! A26 A(4,17,14) 97.6473 -DE/DX = 0.0 ! ! A27 A(4,17,18) 123.9974 -DE/DX = 0.0 ! ! A28 A(13,17,14) 100.1647 -DE/DX = 0.0 ! ! A29 A(13,17,18) 113.3651 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8439 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2425 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4669 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4467 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0864 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.4909 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7873 -DE/DX = 0.0 ! ! D8 D(8,1,6,12) -0.21 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.178 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1192 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9049 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9636 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1675 -DE/DX = 0.0 ! ! D14 D(2,3,4,17) -174.093 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6886 -DE/DX = 0.0 ! ! D16 D(10,3,4,17) -1.2369 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -160.3515 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -2.7006 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 26.9952 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) -175.3539 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.956 -DE/DX = 0.0 ! ! D22 D(3,4,5,11) -178.6585 -DE/DX = 0.0 ! ! D23 D(17,4,5,6) 174.9206 -DE/DX = 0.0 ! ! D24 D(17,4,5,11) -5.6939 -DE/DX = 0.0 ! ! D25 D(3,4,17,13) 166.4955 -DE/DX = 0.0 ! ! D26 D(3,4,17,14) 59.3367 -DE/DX = 0.0 ! ! D27 D(3,4,17,18) -21.536 -DE/DX = 0.0 ! ! D28 D(5,4,17,13) -6.2591 -DE/DX = 0.0 ! ! D29 D(5,4,17,14) -113.4179 -DE/DX = 0.0 ! ! D30 D(5,4,17,18) 165.7094 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3409 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) 179.0991 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) 179.3004 -DE/DX = 0.0 ! ! D34 D(11,5,6,12) -0.2597 -DE/DX = 0.0 ! ! D35 D(17,14,15,16) 102.0672 -DE/DX = 0.0 ! ! D36 D(18,14,15,16) 134.3252 -DE/DX = 0.0 ! ! D37 D(15,14,17,4) -39.9408 -DE/DX = 0.0 ! ! D38 D(15,14,17,13) -164.7199 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578607 -1.031942 0.403923 2 6 0 1.556293 -1.370408 -0.416866 3 6 0 0.578162 -0.383934 -0.867913 4 6 0 0.737348 0.989572 -0.398105 5 6 0 1.843269 1.281721 0.508635 6 6 0 2.728150 0.327604 0.881228 7 1 0 -1.104027 -0.092044 -2.195150 8 1 0 3.312858 -1.767462 0.732910 9 1 0 1.428337 -2.392752 -0.771363 10 6 0 -0.527397 -0.776277 -1.583772 11 1 0 1.931789 2.308105 0.865864 12 1 0 3.561859 0.544948 1.545335 13 1 0 -0.221343 2.901563 -0.171073 14 8 0 -1.840649 1.003132 0.246048 15 16 0 -2.042704 -0.431130 0.146702 16 8 0 -1.782100 -1.469884 1.088073 17 6 0 -0.202425 1.944210 -0.677641 18 1 0 -0.910416 1.876778 -1.496435 19 1 0 -0.677533 -1.810646 -1.866236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457491 1.460587 0.000000 4 C 2.849562 2.498105 1.460334 0.000000 5 C 2.429963 2.823597 2.503954 1.459655 0.000000 6 C 1.448637 2.437528 2.861508 2.457273 1.353580 7 H 4.604387 3.445839 2.162526 2.791043 4.228976 8 H 1.090113 2.136623 3.457650 3.938741 3.392271 9 H 2.134532 1.089600 2.183454 3.472305 3.913096 10 C 3.696425 2.460980 1.374281 2.474592 3.772742 11 H 3.433318 3.913802 3.476400 2.182392 1.090372 12 H 2.180868 3.397222 3.948295 3.457241 2.138021 13 H 4.862386 4.633588 3.452431 2.150893 2.710814 14 O 4.867882 4.196709 3.002584 2.657289 3.703758 15 S 4.667297 3.761999 2.810803 3.169211 4.262118 16 O 4.435722 3.663278 3.252077 3.821684 4.588070 17 C 4.214427 3.761354 2.462878 1.368446 2.455811 18 H 4.923952 4.218335 2.778800 2.169929 3.457917 19 H 4.045053 2.698974 2.146841 3.463887 4.642972 6 7 8 9 10 6 C 0.000000 7 H 4.932118 0.000000 8 H 2.180179 5.557826 0.000000 9 H 3.438155 3.705846 2.491033 0.000000 10 C 4.230055 1.083725 4.593149 2.664188 0.000000 11 H 2.134668 4.934237 4.305260 5.003202 4.643460 12 H 1.087818 6.013940 2.463590 4.306865 5.315916 13 H 4.053654 3.719906 5.925162 5.577774 3.951695 14 O 4.661944 2.775153 5.871274 4.822181 2.870396 15 S 4.886334 2.545656 5.550808 4.091324 2.325903 16 O 4.859641 3.624607 5.115984 3.823100 3.032182 17 C 3.692121 2.694819 5.303147 4.634372 2.885780 18 H 4.614368 2.098082 6.007205 4.921828 2.681983 19 H 4.870252 1.801020 4.762420 2.443826 1.082703 11 12 13 14 15 11 H 0.000000 12 H 2.495503 0.000000 13 H 2.462398 4.776223 0.000000 14 O 4.039605 5.575408 2.529858 0.000000 15 S 4.880286 5.858331 3.811191 1.451827 0.000000 16 O 5.302410 5.729445 4.809466 2.613090 1.425870 17 C 2.658889 4.590140 1.083279 2.103000 3.115832 18 H 3.720837 5.570224 1.811516 2.159824 3.050970 19 H 5.589010 5.929594 5.028578 3.705662 2.796189 16 17 18 19 16 O 0.000000 17 C 4.155617 0.000000 18 H 4.317368 1.084539 0.000000 19 H 3.172400 3.967043 3.713231 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515617 -1.170921 -0.231122 2 6 0 -1.427861 -1.401886 0.541421 3 6 0 -0.489646 -0.335138 0.880709 4 6 0 -0.762665 0.998589 0.352308 5 6 0 -1.935785 1.173663 -0.498416 6 6 0 -2.778581 0.149065 -0.766880 7 1 0 1.245053 0.129558 2.085449 8 1 0 -3.219662 -1.966191 -0.476500 9 1 0 -1.214930 -2.393789 0.938934 10 6 0 0.678354 -0.620515 1.546281 11 1 0 -2.109840 2.171818 -0.901282 12 1 0 -3.661633 0.279221 -1.388673 13 1 0 0.058036 2.949606 -0.030212 14 8 0 1.767411 1.132228 -0.448968 15 16 0 2.065428 -0.279694 -0.289390 16 8 0 1.816851 -1.382093 -1.158890 17 6 0 0.129369 2.021933 0.524609 18 1 0 0.886670 2.042064 1.300698 19 1 0 0.909952 -1.627000 1.871238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574961 0.8107754 0.6888935 ********************************************************************** 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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058302 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243011 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808460 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141895 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079288 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209048 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826672 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857452 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838217 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529600 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856482 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846398 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.852581 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.645447 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808471 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621890 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.101518 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848858 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826410 Mulliken charges: 1 1 C -0.058302 2 C -0.243011 3 C 0.191540 4 C -0.141895 5 C -0.079288 6 C -0.209048 7 H 0.173328 8 H 0.142548 9 H 0.161783 10 C -0.529600 11 H 0.143518 12 H 0.153602 13 H 0.147419 14 O -0.645447 15 S 1.191529 16 O -0.621890 17 C -0.101518 18 H 0.151142 19 H 0.173590 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084246 2 C -0.081228 3 C 0.191540 4 C -0.141895 5 C 0.064230 6 C -0.055446 10 C -0.182682 14 O -0.645447 15 S 1.191529 16 O -0.621890 17 C 0.197043 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4335 Y= 1.3977 Z= 2.4955 Tot= 2.8929 N-N= 3.410632121218D+02 E-N=-6.107065792231D+02 KE=-3.438853400234D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RPM6|ZDO|C8H8O2S1|MEA15|30-Oct-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,2.5786074646,-1.0319416612,0.40 39232832|C,1.5562930663,-1.3704080883,-0.416865993|C,0.5781622552,-0.3 839337659,-0.8679125883|C,0.7373477989,0.9895718577,-0.3981053929|C,1. 8432694943,1.2817212418,0.5086349045|C,2.7281504027,0.3276043928,0.881 2281022|H,-1.1040265718,-0.0920440428,-2.1951500089|H,3.3128577734,-1. 7674615441,0.7329103507|H,1.4283371381,-2.3927523837,-0.7713627073|C,- 0.5273966841,-0.7762769093,-1.58377207|H,1.9317885949,2.3081045299,0.8 658638576|H,3.5618594542,0.5449480504,1.5453350167|H,-0.2213427701,2.9 015627558,-0.1710731344|O,-1.8406492204,1.0031318631,0.2460483846|S,-2 .0427042433,-0.4311298716,0.1467016404|O,-1.7821002496,-1.4698843323,1 .0880726015|C,-0.2024247326,1.9442095087,-0.6776408322|H,-0.9104164638 ,1.8767784056,-1.4964354687|H,-0.6775330869,-1.8106461366,-1.866235635 7||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=9.822e-009|RM SF=1.930e-006|Dipole=0.1971615,0.5089227,-0.9987702|PG=C01 [X(C8H8O2S1 )]||@ SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 8 minutes 48.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 30 16:55:10 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-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: "H:\Year 3\Transition state labs\XyleneTsoptpm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5786074646,-1.0319416612,0.4039232832 C,0,1.5562930663,-1.3704080883,-0.416865993 C,0,0.5781622552,-0.3839337659,-0.8679125883 C,0,0.7373477989,0.9895718577,-0.3981053929 C,0,1.8432694943,1.2817212418,0.5086349045 C,0,2.7281504027,0.3276043928,0.8812281022 H,0,-1.1040265718,-0.0920440428,-2.1951500089 H,0,3.3128577734,-1.7674615441,0.7329103507 H,0,1.4283371381,-2.3927523837,-0.7713627073 C,0,-0.5273966841,-0.7762769093,-1.58377207 H,0,1.9317885949,2.3081045299,0.8658638576 H,0,3.5618594542,0.5449480504,1.5453350167 H,0,-0.2213427701,2.9015627558,-0.1710731344 O,0,-1.8406492204,1.0031318631,0.2460483846 S,0,-2.0427042433,-0.4311298716,0.1467016404 O,0,-1.7821002496,-1.4698843323,1.0880726015 C,0,-0.2024247326,1.9442095087,-0.6776408322 H,0,-0.9104164638,1.8767784056,-1.4964354687 H,0,-0.6775330869,-1.8106461366,-1.8662356357 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,17) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(13,17) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.4518 calculate D2E/DX2 analytically ! ! R17 R(14,17) 2.103 calculate D2E/DX2 analytically ! ! R18 R(14,18) 2.1598 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4259 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0845 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.815 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5222 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6621 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6004 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3608 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0387 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5737 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4494 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5865 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0789 calculate D2E/DX2 analytically ! ! A11 A(3,4,17) 121.0344 calculate D2E/DX2 analytically ! ! A12 A(5,4,17) 120.5032 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6831 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 116.9641 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.3499 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2221 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.89 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.7961 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.3453 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.4716 calculate D2E/DX2 analytically ! ! A22 A(15,14,17) 121.3616 calculate D2E/DX2 analytically ! ! A23 A(15,14,18) 113.8498 calculate D2E/DX2 analytically ! ! A24 A(14,15,16) 130.4721 calculate D2E/DX2 analytically ! ! A25 A(4,17,13) 122.2073 calculate D2E/DX2 analytically ! ! A26 A(4,17,14) 97.6473 calculate D2E/DX2 analytically ! ! A27 A(4,17,18) 123.9974 calculate D2E/DX2 analytically ! ! A28 A(13,17,14) 100.1647 calculate D2E/DX2 analytically ! ! A29 A(13,17,18) 113.3651 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8439 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2425 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4669 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4467 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0864 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.4909 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7873 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,12) -0.21 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.178 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.1192 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9049 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.9636 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1675 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,17) -174.093 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.6886 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,17) -1.2369 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -160.3515 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -2.7006 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 26.9952 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) -175.3539 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.956 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,11) -178.6585 calculate D2E/DX2 analytically ! ! D23 D(17,4,5,6) 174.9206 calculate D2E/DX2 analytically ! ! D24 D(17,4,5,11) -5.6939 calculate D2E/DX2 analytically ! ! D25 D(3,4,17,13) 166.4955 calculate D2E/DX2 analytically ! ! D26 D(3,4,17,14) 59.3367 calculate D2E/DX2 analytically ! ! D27 D(3,4,17,18) -21.536 calculate D2E/DX2 analytically ! ! D28 D(5,4,17,13) -6.2591 calculate D2E/DX2 analytically ! ! D29 D(5,4,17,14) -113.4179 calculate D2E/DX2 analytically ! ! D30 D(5,4,17,18) 165.7094 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3409 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) 179.0991 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) 179.3004 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) -0.2597 calculate D2E/DX2 analytically ! ! D35 D(17,14,15,16) 102.0672 calculate D2E/DX2 analytically ! ! D36 D(18,14,15,16) 134.3252 calculate D2E/DX2 analytically ! ! D37 D(15,14,17,4) -39.9408 calculate D2E/DX2 analytically ! ! D38 D(15,14,17,13) -164.7199 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578607 -1.031942 0.403923 2 6 0 1.556293 -1.370408 -0.416866 3 6 0 0.578162 -0.383934 -0.867913 4 6 0 0.737348 0.989572 -0.398105 5 6 0 1.843269 1.281721 0.508635 6 6 0 2.728150 0.327604 0.881228 7 1 0 -1.104027 -0.092044 -2.195150 8 1 0 3.312858 -1.767462 0.732910 9 1 0 1.428337 -2.392752 -0.771363 10 6 0 -0.527397 -0.776277 -1.583772 11 1 0 1.931789 2.308105 0.865864 12 1 0 3.561859 0.544948 1.545335 13 1 0 -0.221343 2.901563 -0.171073 14 8 0 -1.840649 1.003132 0.246048 15 16 0 -2.042704 -0.431130 0.146702 16 8 0 -1.782100 -1.469884 1.088073 17 6 0 -0.202425 1.944210 -0.677641 18 1 0 -0.910416 1.876778 -1.496435 19 1 0 -0.677533 -1.810646 -1.866236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457491 1.460587 0.000000 4 C 2.849562 2.498105 1.460334 0.000000 5 C 2.429963 2.823597 2.503954 1.459655 0.000000 6 C 1.448637 2.437528 2.861508 2.457273 1.353580 7 H 4.604387 3.445839 2.162526 2.791043 4.228976 8 H 1.090113 2.136623 3.457650 3.938741 3.392271 9 H 2.134532 1.089600 2.183454 3.472305 3.913096 10 C 3.696425 2.460980 1.374281 2.474592 3.772742 11 H 3.433318 3.913802 3.476400 2.182392 1.090372 12 H 2.180868 3.397222 3.948295 3.457241 2.138021 13 H 4.862386 4.633588 3.452431 2.150893 2.710814 14 O 4.867882 4.196709 3.002584 2.657289 3.703758 15 S 4.667297 3.761999 2.810803 3.169211 4.262118 16 O 4.435722 3.663278 3.252077 3.821684 4.588070 17 C 4.214427 3.761354 2.462878 1.368446 2.455811 18 H 4.923952 4.218335 2.778800 2.169929 3.457917 19 H 4.045053 2.698974 2.146841 3.463887 4.642972 6 7 8 9 10 6 C 0.000000 7 H 4.932118 0.000000 8 H 2.180179 5.557826 0.000000 9 H 3.438155 3.705846 2.491033 0.000000 10 C 4.230055 1.083725 4.593149 2.664188 0.000000 11 H 2.134668 4.934237 4.305260 5.003202 4.643460 12 H 1.087818 6.013940 2.463590 4.306865 5.315916 13 H 4.053654 3.719906 5.925162 5.577774 3.951695 14 O 4.661944 2.775153 5.871274 4.822181 2.870396 15 S 4.886334 2.545656 5.550808 4.091324 2.325903 16 O 4.859641 3.624607 5.115984 3.823100 3.032182 17 C 3.692121 2.694819 5.303147 4.634372 2.885780 18 H 4.614368 2.098082 6.007205 4.921828 2.681983 19 H 4.870252 1.801020 4.762420 2.443826 1.082703 11 12 13 14 15 11 H 0.000000 12 H 2.495503 0.000000 13 H 2.462398 4.776223 0.000000 14 O 4.039605 5.575408 2.529858 0.000000 15 S 4.880286 5.858331 3.811191 1.451827 0.000000 16 O 5.302410 5.729445 4.809466 2.613090 1.425870 17 C 2.658889 4.590140 1.083279 2.103000 3.115832 18 H 3.720837 5.570224 1.811516 2.159824 3.050970 19 H 5.589010 5.929594 5.028578 3.705662 2.796189 16 17 18 19 16 O 0.000000 17 C 4.155617 0.000000 18 H 4.317368 1.084539 0.000000 19 H 3.172400 3.967043 3.713231 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515617 -1.170921 -0.231122 2 6 0 -1.427861 -1.401886 0.541421 3 6 0 -0.489646 -0.335138 0.880709 4 6 0 -0.762665 0.998589 0.352308 5 6 0 -1.935785 1.173663 -0.498416 6 6 0 -2.778581 0.149065 -0.766880 7 1 0 1.245053 0.129558 2.085449 8 1 0 -3.219662 -1.966191 -0.476500 9 1 0 -1.214930 -2.393789 0.938934 10 6 0 0.678354 -0.620515 1.546281 11 1 0 -2.109840 2.171818 -0.901282 12 1 0 -3.661633 0.279221 -1.388673 13 1 0 0.058036 2.949606 -0.030212 14 8 0 1.767411 1.132228 -0.448968 15 16 0 2.065428 -0.279694 -0.289390 16 8 0 1.816851 -1.382093 -1.158890 17 6 0 0.129369 2.021933 0.524609 18 1 0 0.886670 2.042064 1.300698 19 1 0 0.909952 -1.627000 1.871238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574961 0.8107754 0.6888935 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 341.0632121218 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: "H:\Year 3\Transition state labs\XyleneTsoptpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825008130E-02 A.U. after 2 cycles NFock= 1 Conv=0.21D-08 -V/T= 0.9998 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=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058302 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243011 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808460 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141895 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079288 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209048 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826672 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857452 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838217 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529600 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856482 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846398 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.852581 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.645447 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808471 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621890 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.101518 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848858 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826410 Mulliken charges: 1 1 C -0.058302 2 C -0.243011 3 C 0.191540 4 C -0.141895 5 C -0.079288 6 C -0.209048 7 H 0.173328 8 H 0.142548 9 H 0.161783 10 C -0.529600 11 H 0.143518 12 H 0.153602 13 H 0.147419 14 O -0.645447 15 S 1.191529 16 O -0.621890 17 C -0.101518 18 H 0.151142 19 H 0.173590 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084246 2 C -0.081228 3 C 0.191540 4 C -0.141895 5 C 0.064230 6 C -0.055446 10 C -0.182682 14 O -0.645447 15 S 1.191529 16 O -0.621890 17 C 0.197043 APT charges: 1 1 C 0.092180 2 C -0.377276 3 C 0.421734 4 C -0.389268 5 C 0.002266 6 C -0.388825 7 H 0.186400 8 H 0.172866 9 H 0.181018 10 C -0.820237 11 H 0.161266 12 H 0.194629 13 H 0.187671 14 O -0.518877 15 S 1.084086 16 O -0.584831 17 C 0.035363 18 H 0.133655 19 H 0.226170 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265046 2 C -0.196257 3 C 0.421734 4 C -0.389268 5 C 0.163532 6 C -0.194196 10 C -0.407667 14 O -0.518877 15 S 1.084086 16 O -0.584831 17 C 0.356689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4335 Y= 1.3977 Z= 2.4955 Tot= 2.8929 N-N= 3.410632121218D+02 E-N=-6.107065792106D+02 KE=-3.438853399913D+01 Exact polarizability: 132.262 0.515 127.163 18.905 -2.748 59.996 Approx polarizability: 99.474 5.280 124.268 19.028 1.583 50.912 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 --- -333.5788 -1.3329 -0.5736 -0.0210 0.3976 0.9036 Low frequencies --- 2.0215 63.4744 84.1294 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2333371 16.0802070 44.7127908 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 -- -333.5788 63.4744 84.1294 Red. masses -- 7.0647 7.4398 5.2919 Frc consts -- 0.4632 0.0177 0.0221 IR Inten -- 32.7142 1.6156 0.0352 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.12 -0.06 0.00 -0.22 0.04 0.20 2 6 -0.01 -0.02 -0.02 0.03 0.01 0.15 -0.20 0.02 0.17 3 6 0.00 0.00 0.06 0.03 0.02 0.10 -0.06 -0.05 -0.01 4 6 -0.03 0.07 0.04 0.06 -0.01 0.02 0.01 -0.06 -0.08 5 6 -0.05 0.01 -0.01 0.16 -0.09 -0.15 0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 -0.11 -0.18 -0.06 -0.01 -0.01 7 1 0.03 0.04 -0.06 0.07 0.06 0.03 0.01 -0.10 -0.09 8 1 0.00 -0.01 -0.02 0.13 -0.07 0.01 -0.34 0.10 0.38 9 1 0.00 -0.02 -0.02 -0.04 0.05 0.29 -0.30 0.05 0.31 10 6 -0.22 0.01 0.26 0.03 0.04 0.10 -0.05 -0.08 -0.05 11 1 -0.05 0.00 -0.02 0.21 -0.12 -0.26 0.18 -0.11 -0.32 12 1 0.00 -0.04 -0.04 0.30 -0.18 -0.32 -0.03 -0.01 -0.04 13 1 -0.44 0.26 0.40 0.04 0.00 0.04 0.04 -0.06 -0.05 14 8 0.30 -0.10 -0.15 0.08 0.04 0.14 0.11 0.04 0.13 15 16 0.09 -0.01 -0.13 -0.10 -0.02 -0.04 0.08 0.02 0.00 16 8 0.03 -0.05 -0.02 -0.42 0.14 -0.16 0.17 0.14 -0.16 17 6 -0.32 0.17 0.22 0.01 0.02 0.07 -0.01 -0.06 -0.03 18 1 0.05 0.00 -0.14 -0.04 0.05 0.12 -0.09 -0.04 0.05 19 1 -0.15 0.02 0.25 0.03 0.06 0.15 -0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.1418 176.7776 224.0207 Red. masses -- 6.5559 8.9268 4.8685 Frc consts -- 0.0512 0.1644 0.1440 IR Inten -- 2.6430 1.3602 19.2338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 0.10 -0.03 -0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 3 6 0.03 0.02 -0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 -0.03 0.01 -0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 5 6 -0.16 -0.01 0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 6 6 -0.19 -0.02 0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 7 1 -0.08 0.12 -0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 8 1 0.01 -0.08 0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 9 1 0.25 -0.06 -0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 10 6 0.02 0.08 -0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 11 1 -0.25 0.00 0.11 -0.24 0.07 0.18 0.00 0.03 0.16 12 1 -0.32 -0.01 0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 13 1 -0.06 0.00 -0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 14 8 0.28 -0.01 0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 15 16 0.08 -0.07 0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 16 8 -0.21 0.10 -0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 17 6 -0.04 0.03 -0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 18 1 -0.02 0.08 -0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 19 1 0.02 0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.6985 295.1956 304.7328 Red. masses -- 3.9086 14.1850 9.0944 Frc consts -- 0.1356 0.7283 0.4976 IR Inten -- 0.1964 60.1315 71.1294 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 -0.01 0.03 -0.02 2 6 -0.15 0.05 0.16 -0.02 0.00 0.04 0.01 0.01 -0.05 3 6 -0.09 0.02 0.09 -0.04 0.04 0.02 -0.04 0.02 0.04 4 6 -0.10 0.02 0.11 0.01 0.01 -0.04 -0.06 -0.02 -0.03 5 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 -0.01 0.01 -0.07 6 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 -0.07 0.04 0.02 7 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 -0.05 0.33 -0.09 8 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 0.03 0.01 -0.07 9 1 -0.28 0.10 0.37 -0.02 0.03 0.10 0.06 -0.02 -0.14 10 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 -0.08 0.18 0.16 11 1 -0.27 0.09 0.36 -0.15 0.01 0.15 0.04 0.00 -0.11 12 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 -0.12 0.04 0.09 13 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 0.22 -0.11 -0.02 14 8 0.08 0.01 -0.03 0.27 0.22 0.48 -0.34 -0.09 0.25 15 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 0.31 -0.01 -0.18 16 8 -0.06 0.01 0.03 0.15 -0.34 0.22 -0.12 -0.06 0.02 17 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 0.04 -0.09 0.04 18 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 -0.18 -0.11 0.26 19 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 -0.02 0.27 0.36 10 11 12 A A A Frequencies -- 348.7831 420.3226 434.7308 Red. masses -- 2.7518 2.6374 2.5784 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2756 2.7071 9.3372 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 -0.05 -0.01 -0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 5 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 6 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 8 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 9 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 10 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 11 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 12 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 13 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 14 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 15 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 16 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 17 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 18 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 19 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 13 14 15 A A A Frequencies -- 448.0519 490.1000 558.0291 Red. masses -- 2.8207 4.8932 6.7869 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1170 0.6696 1.6889 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 8 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 9 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 10 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 11 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 12 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 13 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 14 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 15 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 16 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 17 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 18 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 19 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 16 17 18 A A A Frequencies -- 702.8828 711.0957 747.8166 Red. masses -- 1.1925 2.2614 1.1285 Frc consts -- 0.3471 0.6737 0.3718 IR Inten -- 23.6089 0.2224 5.8751 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 -0.01 2 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 -0.01 3 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 -0.03 0.01 0.05 4 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 0.03 -0.02 -0.04 5 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 0.01 -0.01 -0.01 6 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 0.01 0.00 -0.01 7 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 -0.35 -0.04 0.49 8 1 0.10 -0.04 -0.13 0.04 -0.01 -0.08 -0.06 0.03 0.09 9 1 0.01 0.00 0.00 0.32 -0.15 -0.53 -0.05 0.02 0.07 10 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 -0.01 0.05 0.03 11 1 0.17 -0.08 -0.27 -0.13 0.06 0.22 -0.06 0.03 0.11 12 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 -0.06 0.03 0.10 13 1 -0.36 0.21 0.41 -0.17 0.17 0.29 -0.15 0.09 0.18 14 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 -0.01 -0.01 0.01 15 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 17 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 18 1 0.46 -0.23 -0.45 0.09 -0.10 -0.08 0.12 -0.07 -0.12 19 1 -0.06 0.02 0.11 -0.10 0.02 0.10 0.35 -0.08 -0.59 19 20 21 A A A Frequencies -- 812.5998 821.9255 853.9939 Red. masses -- 1.2638 5.8133 2.9233 Frc consts -- 0.4917 2.3139 1.2561 IR Inten -- 41.5165 3.1826 32.6366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 4 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 7 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 8 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 9 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 11 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 12 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 13 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 14 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 16 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 17 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 18 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 19 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 22 23 24 A A A Frequencies -- 894.0824 898.2610 948.7408 Red. masses -- 2.8708 1.9778 1.5131 Frc consts -- 1.3521 0.9402 0.8024 IR Inten -- 59.3385 44.0792 4.0281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 0.04 0.02 -0.02 2 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 0.01 0.08 0.02 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 -0.02 -0.02 0.00 4 6 -0.04 0.06 0.05 0.03 0.00 -0.05 -0.02 0.01 0.00 5 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 0.03 -0.04 0.08 6 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 0.05 -0.02 0.00 7 1 -0.20 0.02 0.25 0.10 -0.07 0.04 -0.34 0.27 -0.13 8 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 -0.03 0.02 0.17 9 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 0.10 0.04 -0.11 10 6 0.07 -0.05 0.05 0.04 0.00 0.01 -0.04 -0.09 -0.02 11 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 0.16 -0.09 -0.12 12 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 -0.04 0.12 0.15 13 1 -0.08 0.15 0.16 -0.01 0.14 0.15 0.32 0.21 0.22 14 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 0.01 0.00 15 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 16 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 17 6 0.05 0.06 0.00 0.01 0.05 -0.01 -0.07 0.04 -0.09 18 1 0.01 0.10 0.04 -0.10 0.00 0.11 -0.22 -0.48 0.12 19 1 0.03 0.02 0.30 -0.09 -0.01 0.10 0.28 0.08 0.16 25 26 27 A A A Frequencies -- 958.9916 962.0430 985.2729 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9118 2.9378 2.9919 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 -0.05 -0.09 0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 -0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 0.00 -0.03 0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 6 6 0.02 0.01 -0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 7 1 0.37 -0.34 0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 8 1 -0.13 0.11 -0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 9 1 0.06 -0.16 -0.22 -0.22 0.03 0.27 0.21 -0.10 -0.34 10 6 0.03 0.12 0.02 0.00 0.02 0.01 0.01 0.01 0.00 11 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 12 1 -0.14 0.19 0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 13 1 0.19 0.11 0.11 0.22 0.16 0.17 0.03 0.01 0.01 14 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 18 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 19 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 28 29 30 A A A Frequencies -- 1037.4716 1054.7817 1106.1999 Red. masses -- 1.3556 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2946 IR Inten -- 112.2577 6.1897 5.2000 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 0.16 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 7 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 9 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 10 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.00 11 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 12 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 13 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 14 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 17 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 18 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 19 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2165 1185.7596 1194.5106 Red. masses -- 1.3588 13.5001 1.0618 Frc consts -- 1.0907 11.1836 0.8926 IR Inten -- 6.2885 185.3549 2.8639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 4 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 8 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 9 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 10 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 12 1 0.13 0.54 -0.07 0.07 0.31 -0.04 0.14 0.62 -0.08 13 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 14 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 15 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 17 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 18 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 19 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7806 1307.3450 1322.7593 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4721 20.4063 25.6511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 4 6 0.06 -0.05 0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 5 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 7 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 8 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 9 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 10 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 11 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 12 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 13 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 18 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 19 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 37 38 39 A A A Frequencies -- 1359.2614 1382.5835 1446.7277 Red. masses -- 1.8925 1.9372 6.5339 Frc consts -- 2.0601 2.1817 8.0574 IR Inten -- 5.7097 10.9790 22.7764 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.16 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 8 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 9 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 10 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 11 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 12 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 13 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 18 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 19 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.2274 1650.1104 1661.8427 Red. masses -- 8.4141 9.6650 9.8386 Frc consts -- 12.3011 15.5052 16.0089 IR Inten -- 116.1702 76.1549 9.7623 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.17 0.03 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 8 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 9 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 10 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 11 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 12 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 13 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 14 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 15 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 18 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 19 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 43 44 45 A A A Frequencies -- 1735.5454 2708.0621 2717.0926 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0522 4.7360 4.7625 IR Inten -- 37.1653 39.7844 50.7798 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 0.01 0.00 0.01 0.00 0.44 0.52 0.42 8 1 -0.02 0.26 -0.08 0.00 0.00 0.00 0.01 0.02 0.00 9 1 0.04 0.18 -0.03 0.00 -0.01 0.00 0.01 -0.06 0.02 10 6 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 11 1 -0.10 0.13 -0.10 0.01 -0.05 0.02 0.00 -0.01 0.00 12 1 -0.08 0.22 -0.12 -0.01 0.00 -0.01 0.00 0.00 0.00 13 1 -0.01 0.02 -0.01 -0.01 0.53 -0.29 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.02 0.00 0.05 -0.04 0.07 0.00 0.00 0.00 18 1 0.01 0.01 -0.02 -0.56 -0.06 -0.56 0.01 0.00 0.01 19 1 0.00 0.02 0.00 0.00 0.01 0.00 -0.16 0.53 -0.20 46 47 48 A A A Frequencies -- 2744.2749 2747.3627 2756.1460 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8562 53.2063 80.5939 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 8 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 9 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 12 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 13 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 19 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.7776 2765.5195 2775.9033 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7822 IR Inten -- 212.3059 203.1478 125.4161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 2 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 0.01 0.00 0.01 7 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 0.29 0.39 0.27 8 1 0.14 0.16 0.05 0.21 0.23 0.07 -0.08 -0.09 -0.03 9 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 0.03 -0.15 0.06 10 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.02 -0.04 11 1 0.01 -0.07 0.03 0.05 -0.29 0.12 -0.01 0.08 -0.03 12 1 0.23 -0.03 0.16 0.59 -0.08 0.41 -0.10 0.01 -0.07 13 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 -0.01 0.15 -0.09 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 -0.05 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 18 1 0.38 0.01 0.40 -0.15 0.00 -0.15 0.09 0.00 0.10 19 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 0.17 -0.70 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 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 8 and mass 15.99491 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.835862225.944662619.76795 X 0.99948 0.01443 0.02897 Y -0.01347 0.99936 -0.03329 Z -0.02943 0.03288 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65750 0.81078 0.68889 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.1 (Joules/Mol) 82.82961 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.33 121.04 165.66 254.34 322.32 (Kelvin) 349.19 424.72 438.44 501.82 604.75 625.48 644.65 705.14 802.88 1011.29 1023.11 1075.94 1169.15 1182.57 1228.71 1286.38 1292.40 1365.02 1379.77 1384.16 1417.59 1492.69 1517.59 1591.57 1679.36 1706.04 1718.63 1831.25 1880.98 1903.15 1955.67 1989.23 2081.52 2266.40 2374.14 2391.02 2497.06 3896.29 3909.29 3948.39 3952.84 3965.47 3973.58 3978.96 3993.90 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.273 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.778 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721133D-44 -44.141985 -101.640676 Total V=0 0.373654D+17 16.572470 38.159522 Vib (Bot) 0.933867D-58 -58.029715 -133.618357 Vib (Bot) 1 0.325197D+01 0.512147 1.179262 Vib (Bot) 2 0.244633D+01 0.388516 0.894590 Vib (Bot) 3 0.177679D+01 0.249636 0.574809 Vib (Bot) 4 0.113743D+01 0.055925 0.128772 Vib (Bot) 5 0.881471D+00 -0.054792 -0.126163 Vib (Bot) 6 0.806921D+00 -0.093169 -0.214529 Vib (Bot) 7 0.645971D+00 -0.189787 -0.437000 Vib (Bot) 8 0.622405D+00 -0.205927 -0.474164 Vib (Bot) 9 0.529398D+00 -0.276218 -0.636015 Vib (Bot) 10 0.417646D+00 -0.379191 -0.873121 Vib (Bot) 11 0.399313D+00 -0.398686 -0.918009 Vib (Bot) 12 0.383344D+00 -0.416411 -0.958822 Vib (Bot) 13 0.338281D+00 -0.470722 -1.083878 Vib (Bot) 14 0.279055D+00 -0.554311 -1.276347 Vib (V=0) 0.483882D+03 2.684739 6.181841 Vib (V=0) 1 0.379019D+01 0.578661 1.332415 Vib (V=0) 2 0.299691D+01 0.476673 1.097581 Vib (V=0) 3 0.234580D+01 0.370291 0.852628 Vib (V=0) 4 0.174248D+01 0.241167 0.555307 Vib (V=0) 5 0.151341D+01 0.179955 0.414363 Vib (V=0) 6 0.144927D+01 0.161151 0.371063 Vib (V=0) 7 0.131687D+01 0.119543 0.275259 Vib (V=0) 8 0.129837D+01 0.113397 0.261106 Vib (V=0) 9 0.122819D+01 0.089266 0.205542 Vib (V=0) 10 0.115148D+01 0.061257 0.141049 Vib (V=0) 11 0.113988D+01 0.056861 0.130926 Vib (V=0) 12 0.113004D+01 0.053095 0.122255 Vib (V=0) 13 0.110368D+01 0.042845 0.098653 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902020D+06 5.955216 13.712392 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000960 -0.000000293 0.000000735 2 6 -0.000000795 0.000000050 0.000000586 3 6 0.000001852 0.000000271 -0.000000889 4 6 0.000002023 0.000001574 -0.000006960 5 6 -0.000000421 -0.000000126 0.000000927 6 6 -0.000000283 0.000000678 -0.000000316 7 1 0.000001731 -0.000000026 -0.000000967 8 1 0.000000526 0.000000117 -0.000000845 9 1 0.000000598 0.000000046 -0.000000741 10 6 -0.000002213 0.000001984 0.000005454 11 1 0.000000289 0.000000077 -0.000000211 12 1 -0.000000534 -0.000000112 0.000000765 13 1 0.000000161 0.000000050 -0.000000312 14 8 0.000002303 -0.000001595 0.000002541 15 16 -0.000006399 0.000002506 -0.000003047 16 8 0.000001191 -0.000000735 0.000001430 17 6 -0.000001346 -0.000003736 0.000002938 18 1 0.000000694 -0.000000460 -0.000000346 19 1 0.000001581 -0.000000272 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006960 RMS 0.000001930 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010598 RMS 0.000002094 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 --- -0.03911 0.00558 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03445 0.06440 0.07426 0.08136 0.08681 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14969 0.16478 Eigenvalues --- 0.19685 0.24027 0.26150 0.26251 0.26430 Eigenvalues --- 0.26930 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31187 0.40347 0.41842 0.44153 0.46896 Eigenvalues --- 0.49351 0.60788 0.64172 0.67700 0.70873 Eigenvalues --- 0.89983 Eigenvectors required to have negative eigenvalues: R17 D19 D27 D30 D17 1 -0.70899 0.30531 -0.29621 -0.25696 0.23902 R18 R16 A24 R7 D18 1 -0.17502 0.14835 -0.13238 0.12583 -0.11687 Angle between quadratic step and forces= 70.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006228 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 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75963 0.00000 0.00000 0.00000 0.00000 2.75963 R7 2.59701 0.00000 0.00000 0.00000 0.00000 2.59701 R8 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58599 0.00000 0.00000 -0.00001 -0.00001 2.58598 R10 2.55790 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 2.74356 0.00000 0.00000 -0.00001 -0.00001 2.74355 R17 3.97409 0.00000 0.00000 0.00003 0.00003 3.97413 R18 4.08148 0.00000 0.00000 0.00005 0.00005 4.08153 R19 2.69450 0.00000 0.00000 0.00000 0.00000 2.69451 R20 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00001 0.00001 2.10224 A9 2.12209 0.00000 0.00000 -0.00001 -0.00001 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11245 0.00000 0.00000 -0.00001 -0.00001 2.11244 A12 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14320 0.00000 0.00000 -0.00001 -0.00001 2.14319 A20 2.11787 0.00000 0.00000 -0.00001 -0.00001 2.11786 A21 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A22 2.11816 0.00001 0.00000 0.00001 0.00001 2.11817 A23 1.98705 0.00000 0.00000 -0.00008 -0.00008 1.98698 A24 2.27717 0.00000 0.00000 -0.00002 -0.00002 2.27715 A25 2.13292 0.00000 0.00000 0.00001 0.00001 2.13293 A26 1.70427 0.00001 0.00000 0.00001 0.00001 1.70428 A27 2.16416 0.00000 0.00000 -0.00001 -0.00001 2.16416 A28 1.74820 0.00000 0.00000 -0.00002 -0.00002 1.74819 A29 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 D1 0.01473 0.00000 0.00000 -0.00001 -0.00001 0.01472 D2 -3.12837 0.00000 0.00000 -0.00003 -0.00003 -3.12840 D3 -3.13229 0.00000 0.00000 0.00002 0.00002 -3.13227 D4 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D5 -0.00151 0.00000 0.00000 -0.00004 -0.00004 -0.00155 D6 3.13271 0.00000 0.00000 -0.00004 -0.00004 3.13267 D7 -3.13788 0.00000 0.00000 -0.00007 -0.00007 -3.13795 D8 -0.00366 0.00000 0.00000 -0.00007 -0.00007 -0.00373 D9 -0.00311 0.00000 0.00000 0.00005 0.00005 -0.00306 D10 -3.02150 0.00000 0.00000 0.00005 0.00005 -3.02145 D11 3.13993 0.00000 0.00000 0.00007 0.00007 3.14000 D12 0.12154 0.00000 0.00000 0.00007 0.00007 0.12161 D13 -0.02038 0.00000 0.00000 -0.00004 -0.00004 -0.02041 D14 -3.03850 0.00000 0.00000 0.00005 0.00005 -3.03844 D15 2.99653 0.00000 0.00000 -0.00004 -0.00004 2.99649 D16 -0.02159 0.00000 0.00000 0.00005 0.00005 -0.02154 D17 -2.79866 0.00000 0.00000 0.00004 0.00004 -2.79862 D18 -0.04713 0.00000 0.00000 -0.00002 -0.00002 -0.04716 D19 0.47116 0.00000 0.00000 0.00004 0.00004 0.47120 D20 -3.06050 0.00000 0.00000 -0.00002 -0.00002 -3.06052 D21 0.03414 0.00000 0.00000 -0.00001 -0.00001 0.03413 D22 -3.11818 0.00000 0.00000 0.00000 0.00000 -3.11818 D23 3.05294 0.00000 0.00000 -0.00010 -0.00010 3.05284 D24 -0.09938 0.00000 0.00000 -0.00009 -0.00009 -0.09946 D25 2.90589 0.00000 0.00000 -0.00001 -0.00001 2.90588 D26 1.03562 0.00000 0.00000 -0.00001 -0.00001 1.03562 D27 -0.37587 0.00000 0.00000 -0.00003 -0.00003 -0.37590 D28 -0.10924 0.00000 0.00000 0.00008 0.00008 -0.10917 D29 -1.97952 0.00000 0.00000 0.00009 0.00009 -1.97943 D30 2.89217 0.00000 0.00000 0.00006 0.00006 2.89224 D31 -0.02340 0.00000 0.00000 0.00005 0.00005 -0.02336 D32 3.12587 0.00000 0.00000 0.00005 0.00005 3.12592 D33 3.12938 0.00000 0.00000 0.00004 0.00004 3.12942 D34 -0.00453 0.00000 0.00000 0.00004 0.00004 -0.00449 D35 1.78141 0.00000 0.00000 0.00014 0.00014 1.78155 D36 2.34442 0.00000 0.00000 0.00010 0.00010 2.34451 D37 -0.69710 -0.00001 0.00000 -0.00018 -0.00018 -0.69728 D38 -2.87491 0.00000 0.00000 -0.00019 -0.00019 -2.87509 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000313 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-1.412080D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,17) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0827 -DE/DX = 0.0 ! ! R15 R(13,17) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,15) 1.4518 -DE/DX = 0.0 ! ! R17 R(14,17) 2.103 -DE/DX = 0.0 ! ! R18 R(14,18) 2.1598 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4259 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0845 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5222 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6621 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6004 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0387 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5737 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4494 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5865 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0789 -DE/DX = 0.0 ! ! A11 A(3,4,17) 121.0344 -DE/DX = 0.0 ! ! A12 A(5,4,17) 120.5032 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6831 -DE/DX = 0.0 ! ! A14 A(4,5,11) 116.9641 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.3499 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.89 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7961 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.3453 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4716 -DE/DX = 0.0 ! ! A22 A(15,14,17) 121.3616 -DE/DX = 0.0 ! ! A23 A(15,14,18) 113.8498 -DE/DX = 0.0 ! ! A24 A(14,15,16) 130.4721 -DE/DX = 0.0 ! ! A25 A(4,17,13) 122.2073 -DE/DX = 0.0 ! ! A26 A(4,17,14) 97.6473 -DE/DX = 0.0 ! ! A27 A(4,17,18) 123.9974 -DE/DX = 0.0 ! ! A28 A(13,17,14) 100.1647 -DE/DX = 0.0 ! ! A29 A(13,17,18) 113.3651 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8439 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2425 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4669 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4467 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0864 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.4909 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7873 -DE/DX = 0.0 ! ! D8 D(8,1,6,12) -0.21 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.178 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1192 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9049 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9636 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1675 -DE/DX = 0.0 ! ! D14 D(2,3,4,17) -174.093 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6886 -DE/DX = 0.0 ! ! D16 D(10,3,4,17) -1.2369 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -160.3515 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -2.7006 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 26.9952 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) -175.3539 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.956 -DE/DX = 0.0 ! ! D22 D(3,4,5,11) -178.6585 -DE/DX = 0.0 ! ! D23 D(17,4,5,6) 174.9206 -DE/DX = 0.0 ! ! D24 D(17,4,5,11) -5.6939 -DE/DX = 0.0 ! ! D25 D(3,4,17,13) 166.4955 -DE/DX = 0.0 ! ! D26 D(3,4,17,14) 59.3367 -DE/DX = 0.0 ! ! D27 D(3,4,17,18) -21.536 -DE/DX = 0.0 ! ! D28 D(5,4,17,13) -6.2591 -DE/DX = 0.0 ! ! D29 D(5,4,17,14) -113.4179 -DE/DX = 0.0 ! ! D30 D(5,4,17,18) 165.7094 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3409 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) 179.0991 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) 179.3004 -DE/DX = 0.0 ! ! D34 D(11,5,6,12) -0.2597 -DE/DX = 0.0 ! ! D35 D(17,14,15,16) 102.0672 -DE/DX = 0.0 ! ! D36 D(18,14,15,16) 134.3252 -DE/DX = 0.0 ! ! D37 D(15,14,17,4) -39.9408 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 30 16:55:57 2017.