Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9508. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene+s o2b_frzoptPM6_opt+freqPM6.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; ------------------------------------ altxylene+so2b_frzoptPM6_opt+freqPM6 ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.33742 -1.43107 0.52876 H 1.05814 -2.41528 0.90592 C 2.46056 -1.25392 -0.2034 H 3.1277 -2.08498 -0.43366 C 2.81763 0.05479 -0.71669 H 3.73116 0.13689 -1.30246 C 2.02733 1.12369 -0.47359 H 2.27631 2.11262 -0.86071 C 0.80641 1.02019 0.32645 C 0.44218 -0.32154 0.85524 C -0.73195 -0.53393 1.47294 H -1.01839 -1.52541 1.82505 H -1.25445 0.24567 2.03077 C -0.02203 2.06899 0.46402 H -0.84545 2.12223 1.16871 H 0.11776 3.00043 -0.0738 S -2.04831 -0.2301 -0.26458 O -1.7535 1.12112 -0.50734 O -1.90215 -1.40533 -1.06127 Add virtual bond connecting atoms S17 and C11 Dist= 4.16D+00. Add virtual bond connecting atoms O18 and C14 Dist= 4.16D+00. Add virtual bond connecting atoms O18 and H15 Dist= 4.07D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3524 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4626 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0903 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4504 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0883 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3514 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0908 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4634 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4875 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.3436 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3436 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0918 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.2009 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0851 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0846 calculate D2E/DX2 analytically ! ! R18 R(14,18) 2.2 calculate D2E/DX2 analytically ! ! R19 R(15,18) 2.1531 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.4041 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4273 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.2129 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 116.7929 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 121.9941 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.511 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.9472 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 117.5413 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 117.7234 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 120.4019 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 121.8735 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 121.3172 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 122.0273 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 116.6536 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 117.546 calculate D2E/DX2 analytically ! ! A14 A(7,9,14) 121.011 calculate D2E/DX2 analytically ! ! A15 A(10,9,14) 121.1137 calculate D2E/DX2 analytically ! ! A16 A(1,10,9) 117.0684 calculate D2E/DX2 analytically ! ! A17 A(1,10,11) 121.1717 calculate D2E/DX2 analytically ! ! A18 A(9,10,11) 121.3331 calculate D2E/DX2 analytically ! ! A19 A(10,11,12) 121.4486 calculate D2E/DX2 analytically ! ! A20 A(10,11,13) 122.6998 calculate D2E/DX2 analytically ! ! A21 A(10,11,17) 97.9259 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 111.0125 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 102.9044 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 91.063 calculate D2E/DX2 analytically ! ! A25 A(9,14,15) 124.9375 calculate D2E/DX2 analytically ! ! A26 A(9,14,16) 122.6917 calculate D2E/DX2 analytically ! ! A27 A(9,14,18) 95.9548 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 112.1917 calculate D2E/DX2 analytically ! ! A29 A(16,14,18) 104.6257 calculate D2E/DX2 analytically ! ! A30 A(11,17,18) 98.2652 calculate D2E/DX2 analytically ! ! A31 A(11,17,19) 105.4109 calculate D2E/DX2 analytically ! ! A32 A(18,17,19) 132.4032 calculate D2E/DX2 analytically ! ! A33 A(14,18,17) 120.233 calculate D2E/DX2 analytically ! ! A34 A(15,18,17) 113.6655 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.5341 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.2045 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 179.3718 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -0.8895 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,9) -179.0998 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,11) -6.5012 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,9) 0.9903 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,11) 173.5889 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -179.7945 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) -0.1949 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) -0.0458 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) 179.5538 calculate D2E/DX2 analytically ! ! D13 D(3,5,7,8) -179.3816 calculate D2E/DX2 analytically ! ! D14 D(3,5,7,9) 1.1338 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,8) 0.201 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,9) -179.2835 calculate D2E/DX2 analytically ! ! D17 D(5,7,9,10) -0.9688 calculate D2E/DX2 analytically ! ! D18 D(5,7,9,14) -174.4512 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,10) 179.5239 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,14) 6.0415 calculate D2E/DX2 analytically ! ! D21 D(7,9,10,1) -0.0806 calculate D2E/DX2 analytically ! ! D22 D(7,9,10,11) -172.6665 calculate D2E/DX2 analytically ! ! D23 D(14,9,10,1) 173.3947 calculate D2E/DX2 analytically ! ! D24 D(14,9,10,11) 0.8088 calculate D2E/DX2 analytically ! ! D25 D(7,9,14,15) -168.9818 calculate D2E/DX2 analytically ! ! D26 D(7,9,14,16) 5.7693 calculate D2E/DX2 analytically ! ! D27 D(7,9,14,18) 117.3988 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,15) 17.7691 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,16) -167.4798 calculate D2E/DX2 analytically ! ! D30 D(10,9,14,18) -55.8504 calculate D2E/DX2 analytically ! ! D31 D(1,10,11,12) 5.1813 calculate D2E/DX2 analytically ! ! D32 D(1,10,11,13) 158.3182 calculate D2E/DX2 analytically ! ! D33 D(1,10,11,17) -105.2721 calculate D2E/DX2 analytically ! ! D34 D(9,10,11,12) 177.4635 calculate D2E/DX2 analytically ! ! D35 D(9,10,11,13) -29.3997 calculate D2E/DX2 analytically ! ! D36 D(9,10,11,17) 67.01 calculate D2E/DX2 analytically ! ! D37 D(10,11,17,18) -63.6599 calculate D2E/DX2 analytically ! ! D38 D(10,11,17,19) 74.6607 calculate D2E/DX2 analytically ! ! D39 D(12,11,17,18) 171.4285 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,19) -50.2509 calculate D2E/DX2 analytically ! ! D41 D(13,11,17,18) 59.5786 calculate D2E/DX2 analytically ! ! D42 D(13,11,17,19) -162.1008 calculate D2E/DX2 analytically ! ! D43 D(9,14,18,17) 40.2097 calculate D2E/DX2 analytically ! ! D44 D(16,14,18,17) 166.2572 calculate D2E/DX2 analytically ! ! D45 D(11,17,18,14) 13.2685 calculate D2E/DX2 analytically ! ! D46 D(11,17,18,15) -18.3533 calculate D2E/DX2 analytically ! ! D47 D(19,17,18,14) -106.4879 calculate D2E/DX2 analytically ! ! D48 D(19,17,18,15) -138.1096 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 113 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.337419 -1.431067 0.528762 2 1 0 1.058142 -2.415284 0.905922 3 6 0 2.460558 -1.253920 -0.203400 4 1 0 3.127701 -2.084983 -0.433657 5 6 0 2.817629 0.054788 -0.716690 6 1 0 3.731156 0.136892 -1.302457 7 6 0 2.027331 1.123693 -0.473587 8 1 0 2.276314 2.112620 -0.860707 9 6 0 0.806414 1.020187 0.326449 10 6 0 0.442181 -0.321541 0.855240 11 6 0 -0.731947 -0.533932 1.472943 12 1 0 -1.018385 -1.525406 1.825047 13 1 0 -1.254446 0.245674 2.030773 14 6 0 -0.022033 2.068993 0.464021 15 1 0 -0.845448 2.122225 1.168711 16 1 0 0.117757 3.000428 -0.073803 17 16 0 -2.048307 -0.230103 -0.264583 18 8 0 -1.753502 1.121115 -0.507340 19 8 0 -1.902145 -1.405329 -1.061274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090380 0.000000 3 C 1.352362 2.132166 0.000000 4 H 2.135174 2.487297 1.090304 0.000000 5 C 2.439249 3.439465 1.450408 2.180567 0.000000 6 H 3.397328 4.305293 2.180987 2.460833 1.088299 7 C 2.829749 3.920042 2.431816 3.392346 1.351380 8 H 3.920442 5.010672 3.435053 4.304312 2.132706 9 C 2.516256 3.493081 2.861555 3.950723 2.462746 10 C 1.462562 2.183057 2.462498 3.461647 2.873211 11 C 2.445119 2.658085 3.677036 4.575780 4.211956 12 H 2.690551 2.438983 4.036254 4.754461 4.865434 13 H 3.432967 3.700547 4.587109 5.541533 4.915972 14 C 3.755359 4.633659 4.201245 5.289817 3.676245 15 H 4.219043 4.927647 4.920439 6.004506 4.609465 16 H 4.635602 5.583379 4.858497 5.920360 4.047148 17 S 3.678974 3.974308 4.624047 5.500929 4.895191 18 O 4.140161 4.733790 4.846800 5.840431 4.698523 19 O 3.608830 3.695019 4.448826 5.114214 4.952469 6 7 8 9 10 6 H 0.000000 7 C 2.136310 0.000000 8 H 2.493032 1.090794 0.000000 9 C 3.462320 1.463356 2.182511 0.000000 10 C 3.960199 2.523328 3.497665 1.487454 0.000000 11 C 5.298315 3.761690 4.636787 2.469066 1.343594 12 H 5.924749 4.645194 5.594957 3.472136 2.126751 13 H 5.998207 4.220521 4.930762 2.784194 2.140597 14 C 4.576012 2.443889 2.653150 1.343594 2.466414 15 H 5.567183 3.456453 3.723443 2.156975 2.779972 16 H 4.771381 2.707108 2.463085 2.134433 3.464657 17 S 5.883372 4.299683 4.954398 3.172062 2.732196 18 O 5.628710 3.780985 4.165017 2.694172 2.959545 19 O 5.845571 4.709789 5.465868 3.891683 3.216129 11 12 13 14 15 11 C 0.000000 12 H 1.090433 0.000000 13 H 1.091772 1.798547 0.000000 14 C 2.880472 3.970493 2.701490 0.000000 15 H 2.675932 3.710242 2.105202 1.085096 0.000000 16 H 3.950458 5.037819 3.728384 1.084605 1.800790 17 S 2.200934 2.665540 2.474922 3.149999 3.005769 18 O 2.775658 3.603401 2.730837 2.200000 2.153121 19 O 2.924201 3.020977 3.564559 4.234650 4.305006 16 17 18 19 16 H 0.000000 17 S 3.894170 0.000000 18 O 2.687263 1.404148 0.000000 19 O 4.946291 1.427318 2.590725 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 1.337419 -1.431067 0.528762 2 1 0 1.058142 -2.415284 0.905922 3 6 0 2.460558 -1.253920 -0.203400 4 1 0 3.127701 -2.084983 -0.433657 5 6 0 2.817629 0.054788 -0.716690 6 1 0 3.731156 0.136892 -1.302457 7 6 0 2.027331 1.123693 -0.473587 8 1 0 2.276314 2.112620 -0.860707 9 6 0 0.806414 1.020187 0.326449 10 6 0 0.442181 -0.321541 0.855240 11 6 0 -0.731947 -0.533932 1.472943 12 1 0 -1.018385 -1.525406 1.825047 13 1 0 -1.254446 0.245674 2.030773 14 6 0 -0.022033 2.068993 0.464021 15 1 0 -0.845448 2.122225 1.168711 16 1 0 0.117757 3.000428 -0.073803 17 16 0 -2.048307 -0.230103 -0.264583 18 8 0 -1.753502 1.121115 -0.507340 19 8 0 -1.902145 -1.405329 -1.061274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6903310 0.8180039 0.6815303 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 341.7261198698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573467675679E-03 A.U. after 21 cycles NFock= 20 Conv=0.82D-08 -V/T= 1.0000 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=1.46D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=9.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=9.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.00D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.72D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.37D-07 Max=7.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.43D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=2.51D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.01D-09 Max=3.49D-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 -- -1.18150 -1.09843 -1.09124 -1.02339 -0.99675 Alpha occ. eigenvalues -- -0.90919 -0.84766 -0.77232 -0.74331 -0.70970 Alpha occ. eigenvalues -- -0.63555 -0.61379 -0.59613 -0.56981 -0.54090 Alpha occ. eigenvalues -- -0.53504 -0.52874 -0.51985 -0.50958 -0.49534 Alpha occ. eigenvalues -- -0.47802 -0.45558 -0.43765 -0.43245 -0.42421 Alpha occ. eigenvalues -- -0.40622 -0.38416 -0.34075 -0.30886 Alpha virt. eigenvalues -- -0.03814 0.00164 0.02620 0.03467 0.04963 Alpha virt. eigenvalues -- 0.09250 0.11483 0.13497 0.14135 0.15359 Alpha virt. eigenvalues -- 0.16687 0.18196 0.18871 0.19517 0.20387 Alpha virt. eigenvalues -- 0.20562 0.21201 0.21428 0.21549 0.22137 Alpha virt. eigenvalues -- 0.22250 0.22479 0.22992 0.30694 0.31372 Alpha virt. eigenvalues -- 0.32088 0.32601 0.35625 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.234893 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.838257 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.065178 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856167 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.197772 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846712 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.094285 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854351 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.098160 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.827684 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.517652 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.820804 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.819749 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.160784 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842819 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.849748 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.793631 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.637849 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643505 Mulliken charges: 1 1 C -0.234893 2 H 0.161743 3 C -0.065178 4 H 0.143833 5 C -0.197772 6 H 0.153288 7 C -0.094285 8 H 0.145649 9 C -0.098160 10 C 0.172316 11 C -0.517652 12 H 0.179196 13 H 0.180251 14 C -0.160784 15 H 0.157181 16 H 0.150252 17 S 1.206369 18 O -0.637849 19 O -0.643505 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.073149 3 C 0.078655 5 C -0.044484 7 C 0.051363 9 C -0.098160 10 C 0.172316 11 C -0.158205 14 C 0.146649 17 S 1.206369 18 O -0.637849 19 O -0.643505 APT charges: 1 1 C -0.234893 2 H 0.161743 3 C -0.065178 4 H 0.143833 5 C -0.197772 6 H 0.153288 7 C -0.094285 8 H 0.145649 9 C -0.098160 10 C 0.172316 11 C -0.517652 12 H 0.179196 13 H 0.180251 14 C -0.160784 15 H 0.157181 16 H 0.150252 17 S 1.206369 18 O -0.637849 19 O -0.643505 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.073149 3 C 0.078655 5 C -0.044484 7 C 0.051363 9 C -0.098160 10 C 0.172316 11 C -0.158205 14 C 0.146649 17 S 1.206369 18 O -0.637849 19 O -0.643505 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8201 Y= 1.3027 Z= 2.7117 Tot= 3.1181 N-N= 3.417261198698D+02 E-N=-6.118102025698D+02 KE=-3.447097247984D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.969 -4.892 123.232 -17.793 1.722 45.375 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 0.000009334 0.000005541 0.000004059 2 1 -0.000002706 -0.000000178 0.000001192 3 6 0.000002798 -0.000004471 0.000008007 4 1 -0.000003564 0.000002443 -0.000003813 5 6 -0.000007260 0.000008433 -0.000001640 6 1 -0.000000306 -0.000000687 0.000000909 7 6 0.000012337 -0.000005650 -0.000001476 8 1 -0.000001867 -0.000000013 -0.000001790 9 6 0.009720202 -0.025325104 0.001751643 10 6 0.035315205 0.015576488 -0.021001471 11 6 -0.023514430 -0.008081766 0.029244826 12 1 0.000013536 0.000023493 0.000028822 13 1 -0.000022973 0.000008927 -0.000007238 14 6 -0.009372838 0.017301042 0.003740493 15 1 -0.000005049 0.000007221 -0.000017399 16 1 0.000005522 0.000006553 0.000006056 17 16 -0.017545442 -0.036369424 -0.005202957 18 8 0.005415904 0.036768876 -0.008573687 19 8 -0.000018401 0.000078276 0.000025467 ------------------------------------------------------------------- Cartesian Forces: Max 0.036768876 RMS 0.011590138 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038226659 RMS 0.005971020 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00839 0.00299 0.00529 0.00807 0.01039 Eigenvalues --- 0.01281 0.01503 0.01705 0.01922 0.02035 Eigenvalues --- 0.02166 0.02267 0.02330 0.02791 0.03003 Eigenvalues --- 0.03071 0.03190 0.04166 0.04897 0.05263 Eigenvalues --- 0.05770 0.06586 0.07231 0.08571 0.10382 Eigenvalues --- 0.10940 0.10973 0.11149 0.11205 0.13857 Eigenvalues --- 0.14676 0.14802 0.16437 0.23957 0.25836 Eigenvalues --- 0.25992 0.26241 0.27210 0.27318 0.27680 Eigenvalues --- 0.28002 0.30074 0.37661 0.39505 0.42538 Eigenvalues --- 0.49955 0.52015 0.64623 0.68580 0.69765 Eigenvalues --- 0.73029 Eigenvectors required to have negative eigenvalues: R18 R15 D28 D25 D35 1 -0.69641 -0.33329 0.29310 0.24349 -0.23238 D32 R19 A29 D36 D29 1 -0.17098 -0.14387 -0.12680 -0.12066 0.10943 RFO step: Lambda0=3.643950853D-04 Lambda=-8.46512229D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04021076 RMS(Int)= 0.00129774 Iteration 2 RMS(Cart)= 0.00110577 RMS(Int)= 0.00032265 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00032264 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06052 0.00000 0.00000 -0.00112 -0.00112 2.05940 R2 2.55559 -0.00047 0.00000 0.00444 0.00443 2.56003 R3 2.76384 0.00023 0.00000 -0.00628 -0.00626 2.75758 R4 2.06038 0.00000 0.00000 -0.00019 -0.00019 2.06019 R5 2.74087 -0.00072 0.00000 -0.00501 -0.00504 2.73583 R6 2.05659 0.00000 0.00000 -0.00078 -0.00078 2.05581 R7 2.55374 -0.00028 0.00000 0.00476 0.00473 2.55847 R8 2.06130 0.00000 0.00000 -0.00067 -0.00067 2.06063 R9 2.76534 0.00043 0.00000 -0.00712 -0.00711 2.75823 R10 2.81088 -0.00839 0.00000 -0.05659 -0.05663 2.75425 R11 2.53902 0.02219 0.00000 0.04549 0.04532 2.58434 R12 2.53902 0.03693 0.00000 0.06083 0.06093 2.59995 R13 2.06062 -0.00002 0.00000 -0.01069 -0.01069 2.04993 R14 2.06315 0.00001 0.00000 -0.01123 -0.01123 2.05192 R15 4.15916 0.01417 0.00000 0.10597 0.10606 4.26522 R16 2.05053 0.00046 0.00000 -0.00100 -0.00062 2.04992 R17 2.04961 0.00000 0.00000 -0.00236 -0.00236 2.04725 R18 4.15740 0.00332 0.00000 -0.19261 -0.19305 3.96435 R19 4.06881 0.00038 0.00000 -0.01234 -0.01215 4.05666 R20 2.65345 0.03823 0.00000 0.08557 0.08565 2.73910 R21 2.69724 -0.00008 0.00000 0.00172 0.00172 2.69896 A1 2.11556 0.00000 0.00000 0.00145 0.00143 2.11700 A2 2.03842 0.00000 0.00000 0.00512 0.00510 2.04352 A3 2.12920 0.00000 0.00000 -0.00656 -0.00653 2.12267 A4 2.12077 0.00048 0.00000 -0.00021 -0.00020 2.12057 A5 2.11093 -0.00095 0.00000 -0.00290 -0.00292 2.10800 A6 2.05148 0.00048 0.00000 0.00311 0.00312 2.05460 A7 2.05466 0.00038 0.00000 0.00381 0.00383 2.05849 A8 2.10141 -0.00075 0.00000 -0.00395 -0.00399 2.09742 A9 2.12709 0.00038 0.00000 0.00014 0.00016 2.12725 A10 2.11738 -0.00020 0.00000 0.00030 0.00031 2.11769 A11 2.12978 0.00039 0.00000 -0.00594 -0.00595 2.12383 A12 2.03599 -0.00020 0.00000 0.00561 0.00562 2.04161 A13 2.05157 0.00008 0.00000 0.00971 0.00974 2.06130 A14 2.11204 -0.00226 0.00000 -0.01032 -0.01036 2.10168 A15 2.11383 0.00224 0.00000 -0.00065 -0.00071 2.11313 A16 2.04323 0.00125 0.00000 0.00958 0.00950 2.05273 A17 2.11484 -0.00070 0.00000 -0.01333 -0.01350 2.10135 A18 2.11766 -0.00050 0.00000 0.00309 0.00332 2.12098 A19 2.11968 0.00113 0.00000 -0.00792 -0.00800 2.11168 A20 2.14152 -0.00113 0.00000 -0.00506 -0.00506 2.13646 A21 1.70913 -0.00006 0.00000 -0.01927 -0.01884 1.69029 A22 1.93753 -0.00003 0.00000 0.01456 0.01456 1.95209 A23 1.79602 -0.00055 0.00000 0.02113 0.02083 1.81685 A24 1.58935 0.00055 0.00000 -0.00286 -0.00309 1.58626 A25 2.18057 0.00071 0.00000 -0.01193 -0.01246 2.16811 A26 2.14137 -0.00056 0.00000 -0.00836 -0.00861 2.13276 A27 1.67473 0.00312 0.00000 0.02256 0.02285 1.69757 A28 1.95811 -0.00017 0.00000 0.01718 0.01717 1.97529 A29 1.82606 -0.00183 0.00000 -0.06545 -0.06565 1.76041 A30 1.71505 -0.00311 0.00000 -0.02700 -0.02717 1.68788 A31 1.83977 0.00247 0.00000 0.00465 0.00301 1.84278 A32 2.31087 -0.00038 0.00000 -0.03757 -0.03800 2.27287 A33 2.09846 -0.00127 0.00000 0.02384 0.02342 2.12188 A34 1.98384 -0.00097 0.00000 -0.00159 0.00010 1.98394 D1 -0.00932 0.00006 0.00000 -0.00028 -0.00028 -0.00960 D2 3.12771 0.00018 0.00000 -0.00152 -0.00148 3.12623 D3 3.13063 0.00004 0.00000 0.00066 0.00060 3.13123 D4 -0.01552 0.00017 0.00000 -0.00058 -0.00060 -0.01612 D5 -3.12588 -0.00009 0.00000 -0.00765 -0.00768 -3.13356 D6 -0.11347 0.00034 0.00000 -0.01309 -0.01302 -0.12649 D7 0.01728 -0.00008 0.00000 -0.00854 -0.00852 0.00876 D8 3.02970 0.00035 0.00000 -0.01398 -0.01387 3.01583 D9 -3.13801 -0.00013 0.00000 0.00371 0.00365 -3.13436 D10 -0.00340 -0.00002 0.00000 0.00289 0.00282 -0.00058 D11 -0.00080 -0.00001 0.00000 0.00251 0.00248 0.00168 D12 3.13381 0.00010 0.00000 0.00169 0.00166 3.13546 D13 -3.13080 -0.00017 0.00000 0.00183 0.00181 -3.12899 D14 0.01979 -0.00019 0.00000 0.00472 0.00465 0.02443 D15 0.00351 -0.00006 0.00000 0.00099 0.00097 0.00448 D16 -3.12909 -0.00007 0.00000 0.00387 0.00380 -3.12529 D17 -0.01691 0.00024 0.00000 -0.01396 -0.01394 -0.03085 D18 -3.04475 -0.00044 0.00000 -0.00158 -0.00156 -3.04630 D19 3.13328 0.00022 0.00000 -0.01118 -0.01121 3.12208 D20 0.10544 -0.00046 0.00000 0.00120 0.00118 0.10663 D21 -0.00141 -0.00011 0.00000 0.01530 0.01534 0.01394 D22 -3.01360 -0.00053 0.00000 0.02204 0.02207 -2.99153 D23 3.02631 0.00026 0.00000 0.00223 0.00222 3.02852 D24 0.01412 -0.00016 0.00000 0.00898 0.00894 0.02306 D25 -2.94929 -0.00018 0.00000 0.06247 0.06224 -2.88705 D26 0.10069 -0.00048 0.00000 0.01799 0.01797 0.11866 D27 2.04900 -0.00068 0.00000 -0.04996 -0.04981 1.99919 D28 0.31013 -0.00073 0.00000 0.07465 0.07434 0.38447 D29 -2.92307 -0.00103 0.00000 0.03017 0.03008 -2.89300 D30 -0.97477 -0.00123 0.00000 -0.03777 -0.03770 -1.01247 D31 0.09043 0.00014 0.00000 -0.01929 -0.01921 0.07122 D32 2.76317 0.00005 0.00000 -0.01147 -0.01161 2.75156 D33 -1.83734 0.00044 0.00000 -0.02874 -0.02867 -1.86601 D34 3.09732 0.00072 0.00000 -0.02455 -0.02438 3.07294 D35 -0.51312 0.00063 0.00000 -0.01674 -0.01678 -0.52990 D36 1.16955 0.00101 0.00000 -0.03401 -0.03384 1.13571 D37 -1.11108 0.00214 0.00000 0.02258 0.02234 -1.08874 D38 1.30307 0.00121 0.00000 -0.03430 -0.03453 1.26854 D39 2.99199 0.00113 0.00000 0.03141 0.03141 3.02340 D40 -0.87704 0.00020 0.00000 -0.02547 -0.02546 -0.90251 D41 1.03984 0.00108 0.00000 0.01475 0.01473 1.05457 D42 -2.82919 0.00016 0.00000 -0.04213 -0.04214 -2.87134 D43 0.70179 -0.00019 0.00000 0.01177 0.01195 0.71374 D44 2.90173 -0.00015 0.00000 -0.00915 -0.00895 2.89279 D45 0.23158 0.00083 0.00000 -0.00801 -0.00813 0.22345 D46 -0.32033 0.00125 0.00000 -0.02148 -0.02031 -0.34064 D47 -1.85856 0.00086 0.00000 0.04148 0.04023 -1.81833 D48 -2.41047 0.00128 0.00000 0.02802 0.02805 -2.38242 Item Value Threshold Converged? Maximum Force 0.038227 0.000450 NO RMS Force 0.005971 0.000300 NO Maximum Displacement 0.150969 0.001800 NO RMS Displacement 0.039910 0.001200 NO Predicted change in Energy=-4.303599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.355414 -1.430625 0.555721 2 1 0 1.087106 -2.409467 0.952598 3 6 0 2.472276 -1.256012 -0.190846 4 1 0 3.144599 -2.085082 -0.412598 5 6 0 2.808096 0.045614 -0.728382 6 1 0 3.712146 0.132020 -1.327320 7 6 0 2.004142 1.108479 -0.489682 8 1 0 2.232706 2.094700 -0.894876 9 6 0 0.802862 0.992081 0.331161 10 6 0 0.460447 -0.320261 0.864809 11 6 0 -0.739877 -0.548835 1.497184 12 1 0 -1.012834 -1.542880 1.834989 13 1 0 -1.260982 0.224316 2.053697 14 6 0 -0.049890 2.052842 0.464804 15 1 0 -0.824698 2.121272 1.220921 16 1 0 0.069802 2.965312 -0.106800 17 16 0 -2.061342 -0.196166 -0.298273 18 8 0 -1.698476 1.191753 -0.505573 19 8 0 -1.875109 -1.334010 -1.141164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089785 0.000000 3 C 1.354708 2.134624 0.000000 4 H 2.137087 2.490434 1.090206 0.000000 5 C 2.436901 3.437284 1.447739 2.180096 0.000000 6 H 3.397336 4.306741 2.180707 2.464623 1.087888 7 C 2.821483 3.911147 2.428841 3.391963 1.353884 8 H 3.911751 5.001308 3.432248 4.305197 2.134842 9 C 2.495044 3.469511 2.848395 3.937746 2.457518 10 C 1.459250 2.182932 2.457131 3.457027 2.860695 11 C 2.460518 2.663906 3.696954 4.593090 4.230204 12 H 2.694016 2.437075 4.041323 4.757087 4.867616 13 H 3.439228 3.696316 4.600713 5.552034 4.932474 14 C 3.757351 4.630649 4.211854 5.300661 3.690629 15 H 4.220350 4.924895 4.926375 6.009752 4.615770 16 H 4.627742 5.571848 4.857831 5.920673 4.050834 17 S 3.731945 4.046741 4.657092 5.539214 4.894372 18 O 4.162867 4.780641 4.846214 5.848220 4.655370 19 O 3.650346 3.783539 4.450724 5.127610 4.899607 6 7 8 9 10 6 H 0.000000 7 C 2.138314 0.000000 8 H 2.495569 1.090439 0.000000 9 C 3.457484 1.459591 2.182519 0.000000 10 C 3.947599 2.501787 3.474109 1.457488 0.000000 11 C 5.316192 3.771468 4.641819 2.472666 1.375835 12 H 5.927134 4.640683 5.587278 3.461831 2.146299 13 H 6.014300 4.232205 4.939462 2.795720 2.161790 14 C 4.588484 2.453959 2.657203 1.367575 2.460095 15 H 5.570782 3.457492 3.718202 2.171566 2.781995 16 H 4.773247 2.708524 2.461135 2.150077 3.448423 17 S 5.873654 4.273979 4.903351 3.164140 2.779852 18 O 5.574329 3.703589 4.052292 2.645126 2.970704 19 O 5.779387 4.630202 5.356385 3.840569 3.241362 11 12 13 14 15 11 C 0.000000 12 H 1.084777 0.000000 13 H 1.085827 1.797885 0.000000 14 C 2.882814 3.966596 2.708290 0.000000 15 H 2.685700 3.720011 2.117145 1.084769 0.000000 16 H 3.946844 5.026573 3.735210 1.083356 1.809800 17 S 2.257058 2.731998 2.519750 3.112276 3.034428 18 O 2.821276 3.664226 2.770776 2.097843 2.146690 19 O 2.977605 3.105580 3.607307 4.169091 4.315296 16 17 18 19 16 H 0.000000 17 S 3.817509 0.000000 18 O 2.536009 1.449470 0.000000 19 O 4.830813 1.428229 2.610489 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 1.396610 -1.412473 0.533504 2 1 0 1.158855 -2.403760 0.918801 3 6 0 2.501823 -1.196653 -0.219597 4 1 0 3.194897 -2.003605 -0.458396 5 6 0 2.796940 0.121075 -0.741564 6 1 0 3.693125 0.240788 -1.346561 7 6 0 1.965970 1.157822 -0.481475 8 1 0 2.163723 2.155496 -0.874662 9 6 0 0.775399 0.996823 0.347394 10 6 0 0.473951 -0.331746 0.865375 11 6 0 -0.714168 -0.602244 1.504223 12 1 0 -0.956653 -1.608042 1.830280 13 1 0 -1.251693 0.148403 2.075726 14 6 0 -0.105186 2.031559 0.502806 15 1 0 -0.875125 2.068031 1.266079 16 1 0 -0.015637 2.954788 -0.056917 17 16 0 -2.060114 -0.261700 -0.275320 18 8 0 -1.737537 1.138482 -0.466105 19 8 0 -1.849676 -1.382217 -1.135549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6769632 0.8149616 0.6871085 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 341.5202474314 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene+so2b_frzoptPM6_opt+freqPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 -0.011473 -0.000753 -0.010356 Ang= -1.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.528363503787E-02 A.U. after 16 cycles NFock= 15 Conv=0.92D-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 -0.000364262 0.000086074 0.000378287 2 1 0.000009749 0.000009659 0.000009349 3 6 0.000359234 0.000357891 -0.000306813 4 1 -0.000016423 0.000012885 -0.000001405 5 6 0.000165211 -0.000631894 0.000091661 6 1 -0.000022513 -0.000001178 -0.000007458 7 6 -0.000491307 0.000387649 0.000381398 8 1 -0.000011491 -0.000030299 -0.000028339 9 6 0.003062290 -0.002992421 -0.000431998 10 6 0.004436968 0.000409556 -0.002697814 11 6 -0.003582972 -0.001059588 0.003950510 12 1 0.000077411 -0.000099582 -0.000143224 13 1 0.000114848 0.000174266 -0.000124125 14 6 -0.004898053 0.001610257 -0.001083370 15 1 0.000438161 0.000095522 0.000575835 16 1 0.000118129 0.000139074 -0.000111537 17 16 -0.002615527 -0.005372807 -0.000308330 18 8 0.002849810 0.006984023 -0.000127673 19 8 0.000370736 -0.000079088 -0.000014956 ------------------------------------------------------------------- Cartesian Forces: Max 0.006984023 RMS 0.001864351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006016679 RMS 0.000917241 Search for a saddle point. Step number 2 out of a maximum of 113 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 --- -0.01280 0.00309 0.00539 0.00807 0.01041 Eigenvalues --- 0.01298 0.01522 0.01726 0.01975 0.02127 Eigenvalues --- 0.02159 0.02285 0.02341 0.02793 0.03010 Eigenvalues --- 0.03086 0.03179 0.04194 0.04917 0.05261 Eigenvalues --- 0.05755 0.06579 0.07314 0.08535 0.10382 Eigenvalues --- 0.10938 0.10971 0.11149 0.11203 0.13853 Eigenvalues --- 0.14676 0.14799 0.16434 0.23925 0.25834 Eigenvalues --- 0.25986 0.26240 0.27188 0.27305 0.27679 Eigenvalues --- 0.28001 0.30009 0.37483 0.39505 0.42532 Eigenvalues --- 0.49656 0.51605 0.64620 0.68534 0.69425 Eigenvalues --- 0.72315 Eigenvectors required to have negative eigenvalues: R18 R15 D28 D25 D35 1 -0.71331 -0.33171 0.29281 0.25034 -0.21913 D32 R19 A29 D36 D22 1 -0.16257 -0.15036 -0.11546 -0.11154 0.09088 RFO step: Lambda0=4.425472242D-04 Lambda=-3.69503287D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01693211 RMS(Int)= 0.00033335 Iteration 2 RMS(Cart)= 0.00031086 RMS(Int)= 0.00015750 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00015750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05940 -0.00001 0.00000 -0.00007 -0.00007 2.05932 R2 2.56003 0.00030 0.00000 -0.00222 -0.00221 2.55782 R3 2.75758 -0.00024 0.00000 0.00391 0.00391 2.76149 R4 2.06019 -0.00002 0.00000 -0.00008 -0.00008 2.06011 R5 2.73583 -0.00035 0.00000 0.00316 0.00318 2.73901 R6 2.05581 -0.00001 0.00000 0.00009 0.00009 2.05590 R7 2.55847 0.00041 0.00000 -0.00170 -0.00169 2.55678 R8 2.06063 -0.00002 0.00000 -0.00005 -0.00005 2.06058 R9 2.75823 -0.00038 0.00000 0.00241 0.00240 2.76062 R10 2.75425 0.00005 0.00000 0.00983 0.00976 2.76401 R11 2.58434 0.00425 0.00000 -0.00333 -0.00340 2.58094 R12 2.59995 0.00487 0.00000 -0.00627 -0.00626 2.59369 R13 2.04993 0.00003 0.00000 -0.00397 -0.00397 2.04597 R14 2.05192 0.00001 0.00000 -0.00386 -0.00386 2.04806 R15 4.26522 0.00146 0.00000 0.11234 0.11230 4.37753 R16 2.04992 0.00018 0.00000 -0.00095 -0.00095 2.04897 R17 2.04725 0.00019 0.00000 -0.00041 -0.00041 2.04683 R18 3.96435 -0.00184 0.00000 0.09746 0.09752 4.06187 R19 4.05666 -0.00014 0.00000 0.03483 0.03484 4.09149 R20 2.73910 0.00602 0.00000 -0.00120 -0.00112 2.73798 R21 2.69896 0.00012 0.00000 -0.00479 -0.00479 2.69417 A1 2.11700 0.00004 0.00000 0.00131 0.00132 2.11831 A2 2.04352 0.00004 0.00000 -0.00146 -0.00146 2.04206 A3 2.12267 -0.00008 0.00000 0.00015 0.00014 2.12281 A4 2.12057 0.00001 0.00000 0.00068 0.00068 2.12125 A5 2.10800 -0.00003 0.00000 0.00086 0.00087 2.10887 A6 2.05460 0.00002 0.00000 -0.00154 -0.00154 2.05305 A7 2.05849 -0.00001 0.00000 -0.00167 -0.00166 2.05683 A8 2.09742 0.00002 0.00000 0.00137 0.00136 2.09878 A9 2.12725 -0.00001 0.00000 0.00030 0.00030 2.12755 A10 2.11769 -0.00001 0.00000 0.00071 0.00073 2.11842 A11 2.12383 -0.00001 0.00000 0.00046 0.00042 2.12425 A12 2.04161 0.00002 0.00000 -0.00114 -0.00113 2.04048 A13 2.06130 -0.00004 0.00000 -0.00153 -0.00148 2.05982 A14 2.10168 -0.00009 0.00000 0.00165 0.00177 2.10346 A15 2.11313 0.00014 0.00000 0.00100 0.00078 2.11391 A16 2.05273 0.00014 0.00000 -0.00117 -0.00118 2.05155 A17 2.10135 0.00008 0.00000 0.00093 0.00099 2.10234 A18 2.12098 -0.00022 0.00000 0.00223 0.00206 2.12304 A19 2.11168 -0.00004 0.00000 0.00883 0.00815 2.11983 A20 2.13646 -0.00005 0.00000 0.00762 0.00666 2.14311 A21 1.69029 -0.00032 0.00000 -0.02155 -0.02162 1.66866 A22 1.95209 0.00015 0.00000 0.01195 0.01117 1.96326 A23 1.81685 0.00019 0.00000 -0.01308 -0.01285 1.80400 A24 1.58626 0.00003 0.00000 -0.03127 -0.03121 1.55506 A25 2.16811 -0.00010 0.00000 -0.00191 -0.00199 2.16612 A26 2.13276 -0.00013 0.00000 0.00223 0.00225 2.13502 A27 1.69757 0.00036 0.00000 -0.00306 -0.00318 1.69440 A28 1.97529 0.00014 0.00000 0.00146 0.00141 1.97670 A29 1.76041 -0.00036 0.00000 0.01375 0.01379 1.77421 A30 1.68788 -0.00006 0.00000 -0.00592 -0.00599 1.68189 A31 1.84278 -0.00005 0.00000 -0.00647 -0.00647 1.83631 A32 2.27287 -0.00005 0.00000 0.00696 0.00696 2.27983 A33 2.12188 -0.00022 0.00000 -0.01269 -0.01271 2.10917 A34 1.98394 -0.00037 0.00000 -0.00118 -0.00113 1.98281 D1 -0.00960 0.00001 0.00000 0.00143 0.00143 -0.00818 D2 3.12623 0.00001 0.00000 0.00188 0.00187 3.12810 D3 3.13123 0.00001 0.00000 0.00127 0.00126 3.13249 D4 -0.01612 0.00001 0.00000 0.00172 0.00170 -0.01442 D5 -3.13356 -0.00001 0.00000 0.00200 0.00202 -3.13154 D6 -0.12649 0.00001 0.00000 0.01861 0.01858 -0.10791 D7 0.00876 -0.00001 0.00000 0.00215 0.00218 0.01094 D8 3.01583 0.00001 0.00000 0.01876 0.01874 3.03457 D9 -3.13436 0.00001 0.00000 -0.00165 -0.00165 -3.13601 D10 -0.00058 0.00000 0.00000 -0.00134 -0.00135 -0.00193 D11 0.00168 0.00001 0.00000 -0.00122 -0.00122 0.00047 D12 3.13546 0.00000 0.00000 -0.00090 -0.00092 3.13454 D13 -3.12899 0.00000 0.00000 -0.00043 -0.00041 -3.12940 D14 0.02443 -0.00001 0.00000 -0.00302 -0.00301 0.02142 D15 0.00448 0.00000 0.00000 -0.00012 -0.00011 0.00437 D16 -3.12529 -0.00002 0.00000 -0.00271 -0.00271 -3.12800 D17 -0.03085 0.00001 0.00000 0.00686 0.00685 -0.02400 D18 -3.04630 -0.00004 0.00000 -0.00315 -0.00310 -3.04941 D19 3.12208 -0.00001 0.00000 0.00436 0.00435 3.12643 D20 0.10663 -0.00006 0.00000 -0.00564 -0.00560 0.10102 D21 0.01394 0.00000 0.00000 -0.00623 -0.00625 0.00769 D22 -2.99153 -0.00004 0.00000 -0.02293 -0.02292 -3.01445 D23 3.02852 0.00004 0.00000 0.00389 0.00384 3.03237 D24 0.02306 -0.00001 0.00000 -0.01280 -0.01283 0.01023 D25 -2.88705 0.00071 0.00000 -0.03219 -0.03221 -2.91926 D26 0.11866 -0.00017 0.00000 -0.01493 -0.01493 0.10374 D27 1.99919 -0.00040 0.00000 0.00055 0.00057 1.99976 D28 0.38447 0.00067 0.00000 -0.04232 -0.04232 0.34216 D29 -2.89300 -0.00021 0.00000 -0.02506 -0.02504 -2.91803 D30 -1.01247 -0.00044 0.00000 -0.00957 -0.00954 -1.02201 D31 0.07122 -0.00016 0.00000 -0.02064 -0.02084 0.05038 D32 2.75156 0.00003 0.00000 0.05709 0.05725 2.80881 D33 -1.86601 -0.00016 0.00000 0.00701 0.00689 -1.85913 D34 3.07294 -0.00012 0.00000 -0.00364 -0.00385 3.06909 D35 -0.52990 0.00007 0.00000 0.07409 0.07423 -0.45567 D36 1.13571 -0.00011 0.00000 0.02401 0.02387 1.15958 D37 -1.08874 -0.00001 0.00000 -0.02643 -0.02661 -1.11535 D38 1.26854 -0.00012 0.00000 -0.02449 -0.02464 1.24391 D39 3.02340 0.00010 0.00000 -0.02348 -0.02350 2.99990 D40 -0.90251 -0.00001 0.00000 -0.02154 -0.02153 -0.92403 D41 1.05457 -0.00008 0.00000 -0.02556 -0.02546 1.02911 D42 -2.87134 -0.00020 0.00000 -0.02362 -0.02349 -2.89483 D43 0.71374 0.00011 0.00000 -0.01557 -0.01568 0.69806 D44 2.89279 -0.00001 0.00000 -0.01023 -0.01030 2.88249 D45 0.22345 0.00014 0.00000 0.02049 0.02029 0.24374 D46 -0.34064 0.00009 0.00000 0.02891 0.02883 -0.31180 D47 -1.81833 0.00030 0.00000 0.03177 0.03170 -1.78663 D48 -2.38242 0.00025 0.00000 0.04018 0.04025 -2.34217 Item Value Threshold Converged? Maximum Force 0.006017 0.000450 NO RMS Force 0.000917 0.000300 NO Maximum Displacement 0.066266 0.001800 NO RMS Displacement 0.016958 0.001200 NO Predicted change in Energy= 4.105859D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.354597 -1.433069 0.555072 2 1 0 1.085513 -2.411575 0.952142 3 6 0 2.467336 -1.258989 -0.195643 4 1 0 3.137135 -2.088442 -0.423311 5 6 0 2.805249 0.044541 -0.731780 6 1 0 3.707993 0.128257 -1.333148 7 6 0 2.006664 1.109364 -0.488901 8 1 0 2.237296 2.095750 -0.892441 9 6 0 0.804345 0.995842 0.333080 10 6 0 0.461399 -0.320434 0.870809 11 6 0 -0.723587 -0.544019 1.526272 12 1 0 -1.004104 -1.533429 1.864756 13 1 0 -1.266082 0.239792 2.041956 14 6 0 -0.041727 2.058563 0.474949 15 1 0 -0.832730 2.111489 1.214643 16 1 0 0.087685 2.979996 -0.079488 17 16 0 -2.073579 -0.209216 -0.326171 18 8 0 -1.733543 1.185405 -0.522789 19 8 0 -1.853467 -1.344776 -1.159634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089745 0.000000 3 C 1.353538 2.134315 0.000000 4 H 2.136396 2.491072 1.090163 0.000000 5 C 2.437972 3.438836 1.449420 2.180577 0.000000 6 H 3.397291 4.307052 2.181192 2.463216 1.087933 7 C 2.824719 3.914350 2.430497 3.392377 1.352987 8 H 3.914974 5.004505 3.434054 4.305491 2.134442 9 C 2.500334 3.474592 2.851202 3.940412 2.458153 10 C 1.461318 2.183806 2.458046 3.458347 2.862714 11 C 2.460181 2.662750 3.695696 4.592526 4.230589 12 H 2.699780 2.443462 4.046166 4.763733 4.872695 13 H 3.446338 3.707755 4.603434 5.557566 4.930261 14 C 3.761334 4.634708 4.213222 5.301856 3.690223 15 H 4.217027 4.920027 4.923359 6.006840 4.614729 16 H 4.634962 5.579334 4.862636 5.925067 4.053090 17 S 3.745236 4.057627 4.662507 5.540078 4.902231 18 O 4.189844 4.802163 4.871291 5.869538 4.684643 19 O 3.638638 3.772965 4.427864 5.099149 4.880256 6 7 8 9 10 6 H 0.000000 7 C 2.137719 0.000000 8 H 2.495637 1.090410 0.000000 9 C 3.458351 1.460860 2.182899 0.000000 10 C 3.949572 2.506188 3.478621 1.462651 0.000000 11 C 5.316685 3.774767 4.646007 2.475774 1.372521 12 H 5.932254 4.646372 5.592830 3.466083 2.146389 13 H 6.012087 4.227560 4.932436 2.789004 2.160932 14 C 4.588648 2.454769 2.658022 1.365774 2.463628 15 H 5.571589 3.459548 3.723588 2.168371 2.776191 16 H 4.776056 2.710972 2.462440 2.149577 3.454788 17 S 5.878305 4.291098 4.921095 3.188922 2.805574 18 O 5.602192 3.741134 4.090591 2.685018 3.004569 19 O 5.755847 4.623127 5.351912 3.843261 3.245086 11 12 13 14 15 11 C 0.000000 12 H 1.082679 0.000000 13 H 1.083785 1.801206 0.000000 14 C 2.888537 3.969904 2.694900 0.000000 15 H 2.675957 3.706405 2.091768 1.084266 0.000000 16 H 3.956679 5.034192 3.720475 1.083138 1.810039 17 S 2.316488 2.774433 2.541984 3.148497 3.049505 18 O 2.865234 3.691139 2.773197 2.149448 2.165124 19 O 3.021909 3.147053 3.620229 4.187718 4.315653 16 17 18 19 16 H 0.000000 17 S 3.860438 0.000000 18 O 2.594984 1.448879 0.000000 19 O 4.861938 1.425696 2.611852 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 1.399207 -1.408907 0.542228 2 1 0 1.161732 -2.396202 0.937703 3 6 0 2.496063 -1.201646 -0.223288 4 1 0 3.184138 -2.011935 -0.465028 5 6 0 2.791773 0.113086 -0.757006 6 1 0 3.683257 0.223702 -1.370698 7 6 0 1.968989 1.155180 -0.496927 8 1 0 2.167727 2.149369 -0.898280 9 6 0 0.782022 1.005724 0.341455 10 6 0 0.481640 -0.321890 0.876767 11 6 0 -0.687496 -0.580059 1.547798 12 1 0 -0.936954 -1.578256 1.884796 13 1 0 -1.242980 0.186493 2.075458 14 6 0 -0.089626 2.044979 0.501200 15 1 0 -0.871029 2.073199 1.252363 16 1 0 0.007480 2.972337 -0.049948 17 16 0 -2.072339 -0.271557 -0.283363 18 8 0 -1.772024 1.132549 -0.477131 19 8 0 -1.834396 -1.396623 -1.126109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6569688 0.8092585 0.6845602 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 340.8163693313 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene+so2b_frzoptPM6_opt+freqPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004337 -0.001490 -0.000515 Ang= 0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542937054979E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-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 0.000135392 -0.000044598 -0.000115860 2 1 0.000019698 0.000009652 0.000012145 3 6 -0.000161684 -0.000205342 0.000135330 4 1 -0.000002782 0.000011727 0.000010027 5 6 -0.000081629 0.000324847 -0.000026101 6 1 0.000003232 0.000000560 0.000009762 7 6 0.000272841 -0.000162121 -0.000279343 8 1 -0.000005697 -0.000005289 0.000003828 9 6 -0.000824887 0.000953519 0.000096616 10 6 0.000128479 -0.000194268 0.000200401 11 6 0.001106432 -0.000485746 0.001440840 12 1 0.000111468 -0.000242742 0.000249165 13 1 -0.000109173 0.000201513 0.000123739 14 6 0.001544303 -0.000073188 0.000680516 15 1 -0.000091729 0.000003435 -0.000216640 16 1 -0.000106938 -0.000160691 -0.000055417 17 16 -0.001120799 0.000754681 -0.001698957 18 8 -0.000752596 -0.000647794 -0.000430712 19 8 -0.000063932 -0.000038154 -0.000139338 ------------------------------------------------------------------- Cartesian Forces: Max 0.001698957 RMS 0.000507861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002138710 RMS 0.000266257 Search for a saddle point. Step number 3 out of a maximum of 113 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 --- -0.02006 0.00396 0.00549 0.00807 0.01040 Eigenvalues --- 0.01320 0.01473 0.01714 0.01984 0.02108 Eigenvalues --- 0.02159 0.02275 0.02335 0.02794 0.03005 Eigenvalues --- 0.03086 0.03193 0.04191 0.04873 0.05261 Eigenvalues --- 0.05758 0.06577 0.06953 0.08550 0.10381 Eigenvalues --- 0.10937 0.10970 0.11149 0.11203 0.13851 Eigenvalues --- 0.14676 0.14802 0.16435 0.23943 0.25836 Eigenvalues --- 0.25988 0.26240 0.27197 0.27308 0.27674 Eigenvalues --- 0.28001 0.30031 0.37498 0.39496 0.42532 Eigenvalues --- 0.49668 0.51598 0.64619 0.68505 0.69413 Eigenvalues --- 0.72324 Eigenvectors required to have negative eigenvalues: R18 R15 D28 D25 D35 1 -0.67109 -0.44338 0.27651 0.23926 -0.22889 D32 R19 A24 D36 R20 1 -0.17407 -0.15312 0.10825 -0.08859 0.08020 RFO step: Lambda0=1.472350475D-04 Lambda=-8.62298060D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01479425 RMS(Int)= 0.00011165 Iteration 2 RMS(Cart)= 0.00011691 RMS(Int)= 0.00002763 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05932 -0.00001 0.00000 -0.00019 -0.00019 2.05913 R2 2.55782 -0.00014 0.00000 0.00097 0.00097 2.55879 R3 2.76149 0.00006 0.00000 -0.00173 -0.00173 2.75976 R4 2.06011 -0.00001 0.00000 -0.00007 -0.00007 2.06004 R5 2.73901 0.00021 0.00000 -0.00146 -0.00146 2.73755 R6 2.05590 0.00000 0.00000 -0.00014 -0.00014 2.05576 R7 2.55678 -0.00019 0.00000 0.00103 0.00104 2.55781 R8 2.06058 -0.00001 0.00000 -0.00005 -0.00005 2.06053 R9 2.76062 0.00024 0.00000 -0.00200 -0.00200 2.75862 R10 2.76401 0.00039 0.00000 -0.00350 -0.00351 2.76050 R11 2.58094 -0.00082 0.00000 0.00452 0.00453 2.58547 R12 2.59369 0.00012 0.00000 0.00440 0.00438 2.59807 R13 2.04597 0.00027 0.00000 0.00037 0.00037 2.04633 R14 2.04806 0.00026 0.00000 0.00030 0.00030 2.04835 R15 4.37753 0.00214 0.00000 0.00207 0.00206 4.37958 R16 2.04897 -0.00010 0.00000 0.00044 0.00050 2.04946 R17 2.04683 -0.00012 0.00000 0.00009 0.00009 2.04692 R18 4.06187 0.00083 0.00000 -0.07444 -0.07443 3.98744 R19 4.09149 0.00015 0.00000 -0.00813 -0.00816 4.08333 R20 2.73798 -0.00031 0.00000 0.00539 0.00539 2.74338 R21 2.69417 0.00010 0.00000 0.00058 0.00058 2.69476 A1 2.11831 -0.00001 0.00000 -0.00026 -0.00025 2.11806 A2 2.04206 0.00000 0.00000 0.00069 0.00070 2.04276 A3 2.12281 0.00001 0.00000 -0.00043 -0.00044 2.12236 A4 2.12125 -0.00002 0.00000 -0.00031 -0.00031 2.12094 A5 2.10887 0.00004 0.00000 -0.00024 -0.00024 2.10863 A6 2.05305 -0.00002 0.00000 0.00054 0.00055 2.05360 A7 2.05683 -0.00003 0.00000 0.00066 0.00066 2.05749 A8 2.09878 0.00005 0.00000 -0.00038 -0.00038 2.09840 A9 2.12755 -0.00002 0.00000 -0.00028 -0.00028 2.12727 A10 2.11842 0.00000 0.00000 -0.00040 -0.00040 2.11802 A11 2.12425 0.00001 0.00000 -0.00042 -0.00043 2.12382 A12 2.04048 -0.00001 0.00000 0.00080 0.00081 2.04129 A13 2.05982 -0.00011 0.00000 0.00075 0.00073 2.06055 A14 2.10346 -0.00009 0.00000 -0.00021 -0.00021 2.10325 A15 2.11391 0.00020 0.00000 -0.00117 -0.00117 2.11274 A16 2.05155 -0.00001 0.00000 0.00062 0.00062 2.05217 A17 2.10234 0.00004 0.00000 0.00006 0.00008 2.10242 A18 2.12304 -0.00003 0.00000 -0.00129 -0.00132 2.12172 A19 2.11983 0.00001 0.00000 -0.00233 -0.00235 2.11748 A20 2.14311 -0.00008 0.00000 -0.00085 -0.00088 2.14224 A21 1.66866 -0.00012 0.00000 -0.00052 -0.00052 1.66814 A22 1.96326 0.00002 0.00000 -0.00071 -0.00073 1.96253 A23 1.80400 0.00029 0.00000 0.01164 0.01165 1.81565 A24 1.55506 -0.00005 0.00000 0.00012 0.00012 1.55518 A25 2.16612 0.00009 0.00000 -0.00109 -0.00115 2.16497 A26 2.13502 0.00000 0.00000 -0.00170 -0.00174 2.13328 A27 1.69440 0.00020 0.00000 0.00713 0.00715 1.70155 A28 1.97670 -0.00005 0.00000 0.00136 0.00136 1.97805 A29 1.77421 -0.00023 0.00000 -0.02292 -0.02296 1.75125 A30 1.68189 -0.00011 0.00000 -0.00174 -0.00172 1.68017 A31 1.83631 0.00018 0.00000 0.00199 0.00199 1.83830 A32 2.27983 -0.00010 0.00000 -0.00141 -0.00143 2.27841 A33 2.10917 0.00006 0.00000 0.00736 0.00730 2.11647 A34 1.98281 0.00015 0.00000 0.00166 0.00185 1.98466 D1 -0.00818 0.00001 0.00000 0.00015 0.00015 -0.00802 D2 3.12810 0.00003 0.00000 0.00003 0.00003 3.12813 D3 3.13249 -0.00002 0.00000 -0.00032 -0.00032 3.13217 D4 -0.01442 0.00000 0.00000 -0.00044 -0.00044 -0.01487 D5 -3.13154 -0.00001 0.00000 -0.00701 -0.00701 -3.13855 D6 -0.10791 0.00000 0.00000 -0.01288 -0.01288 -0.12079 D7 0.01094 0.00002 0.00000 -0.00656 -0.00655 0.00439 D8 3.03457 0.00003 0.00000 -0.01242 -0.01242 3.02215 D9 -3.13601 -0.00001 0.00000 0.00293 0.00292 -3.13309 D10 -0.00193 -0.00001 0.00000 0.00302 0.00302 0.00108 D11 0.00047 0.00001 0.00000 0.00281 0.00280 0.00327 D12 3.13454 0.00000 0.00000 0.00290 0.00290 3.13744 D13 -3.12940 0.00001 0.00000 -0.00005 -0.00005 -3.12945 D14 0.02142 0.00000 0.00000 0.00176 0.00176 0.02318 D15 0.00437 0.00001 0.00000 0.00005 0.00005 0.00442 D16 -3.12800 0.00000 0.00000 0.00186 0.00186 -3.12614 D17 -0.02400 0.00002 0.00000 -0.00876 -0.00875 -0.03275 D18 -3.04941 0.00001 0.00000 -0.00259 -0.00259 -3.05199 D19 3.12643 0.00001 0.00000 -0.00702 -0.00702 3.11941 D20 0.10102 0.00001 0.00000 -0.00085 -0.00085 0.10017 D21 0.00769 -0.00003 0.00000 0.01083 0.01083 0.01852 D22 -3.01445 -0.00005 0.00000 0.01668 0.01667 -2.99778 D23 3.03237 -0.00005 0.00000 0.00470 0.00470 3.03706 D24 0.01023 -0.00006 0.00000 0.01054 0.01053 0.02076 D25 -2.91926 -0.00031 0.00000 0.02270 0.02271 -2.89655 D26 0.10374 0.00003 0.00000 0.00700 0.00699 0.11072 D27 1.99976 -0.00011 0.00000 -0.01678 -0.01681 1.98295 D28 0.34216 -0.00029 0.00000 0.02893 0.02894 0.37109 D29 -2.91803 0.00004 0.00000 0.01323 0.01321 -2.90482 D30 -1.02201 -0.00010 0.00000 -0.01055 -0.01058 -1.03259 D31 0.05038 0.00009 0.00000 -0.00123 -0.00124 0.04915 D32 2.80881 -0.00004 0.00000 -0.01398 -0.01398 2.79483 D33 -1.85913 -0.00019 0.00000 -0.01428 -0.01428 -1.87341 D34 3.06909 0.00010 0.00000 -0.00720 -0.00720 3.06189 D35 -0.45567 -0.00003 0.00000 -0.01995 -0.01995 -0.47562 D36 1.15958 -0.00018 0.00000 -0.02025 -0.02025 1.13933 D37 -1.11535 0.00015 0.00000 0.00695 0.00698 -1.10836 D38 1.24391 0.00007 0.00000 0.00536 0.00538 1.24929 D39 2.99990 0.00010 0.00000 0.00636 0.00637 3.00627 D40 -0.92403 0.00001 0.00000 0.00477 0.00477 -0.91926 D41 1.02911 0.00007 0.00000 0.00609 0.00609 1.03520 D42 -2.89483 -0.00002 0.00000 0.00449 0.00449 -2.89034 D43 0.69806 -0.00011 0.00000 0.00300 0.00304 0.70110 D44 2.88249 -0.00012 0.00000 -0.00320 -0.00317 2.87931 D45 0.24374 0.00003 0.00000 -0.00196 -0.00200 0.24174 D46 -0.31180 0.00007 0.00000 -0.00772 -0.00763 -0.31943 D47 -1.78663 -0.00006 0.00000 -0.00226 -0.00232 -1.78895 D48 -2.34217 -0.00002 0.00000 -0.00802 -0.00795 -2.35012 Item Value Threshold Converged? Maximum Force 0.002139 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.050560 0.001800 NO RMS Displacement 0.014788 0.001200 NO Predicted change in Energy= 3.087027D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.361827 -1.433652 0.566371 2 1 0 1.099940 -2.410505 0.971953 3 6 0 2.472245 -1.258836 -0.188526 4 1 0 3.146391 -2.086191 -0.410765 5 6 0 2.800449 0.041729 -0.735691 6 1 0 3.699607 0.126409 -1.342142 7 6 0 1.996839 1.104265 -0.496346 8 1 0 2.220299 2.088797 -0.908291 9 6 0 0.801493 0.989999 0.333776 10 6 0 0.463684 -0.324169 0.874860 11 6 0 -0.727405 -0.551173 1.522902 12 1 0 -1.005937 -1.542505 1.858005 13 1 0 -1.268929 0.229433 2.044760 14 6 0 -0.050003 2.051536 0.475159 15 1 0 -0.823058 2.112989 1.233324 16 1 0 0.069273 2.967144 -0.091167 17 16 0 -2.066533 -0.188788 -0.333592 18 8 0 -1.710014 1.206589 -0.516201 19 8 0 -1.853780 -1.318021 -1.178021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089644 0.000000 3 C 1.354053 2.134543 0.000000 4 H 2.136650 2.490994 1.090128 0.000000 5 C 2.437571 3.438202 1.448647 2.180206 0.000000 6 H 3.397267 4.306882 2.180860 2.463556 1.087859 7 C 2.823762 3.913303 2.430023 3.392316 1.353536 8 H 3.913981 5.003423 3.433393 4.305312 2.134679 9 C 2.498431 3.472717 2.849820 3.939014 2.457398 10 C 1.460403 2.183357 2.457379 3.457524 2.861508 11 C 2.461424 2.664554 3.696963 4.593652 4.230665 12 H 2.699347 2.444018 4.045554 4.762850 4.870897 13 H 3.445629 3.705634 4.604226 5.557586 4.932137 14 C 3.761398 4.634542 4.214353 5.303073 3.691959 15 H 4.218673 4.922218 4.924417 6.007717 4.614861 16 H 4.633579 5.577777 4.862372 5.925116 4.053738 17 S 3.756763 4.082526 4.665464 5.548033 4.889002 18 O 4.192736 4.815995 4.865900 5.868406 4.663621 19 O 3.660109 3.813184 4.438141 5.116686 4.868925 6 7 8 9 10 6 H 0.000000 7 C 2.137988 0.000000 8 H 2.495505 1.090383 0.000000 9 C 3.457391 1.459799 2.182453 0.000000 10 C 3.948330 2.504236 3.476741 1.460795 0.000000 11 C 5.316580 3.773505 4.644254 2.475229 1.374838 12 H 5.930292 4.643817 5.589933 3.464629 2.147255 13 H 6.013989 4.229396 4.934821 2.791518 2.162657 14 C 4.590018 2.455749 2.658871 1.368172 2.463251 15 H 5.570819 3.458483 3.721441 2.170129 2.779197 16 H 4.776404 2.711088 2.462945 2.150773 3.452753 17 S 5.862157 4.267255 4.888210 3.171828 2.807255 18 O 5.577900 3.708319 4.047146 2.660271 3.000538 19 O 5.740507 4.599937 5.317639 3.829224 3.251569 11 12 13 14 15 11 C 0.000000 12 H 1.082874 0.000000 13 H 1.083941 1.801057 0.000000 14 C 2.886300 3.967771 2.696199 0.000000 15 H 2.681559 3.712992 2.098812 1.084530 0.000000 16 H 3.952020 5.029144 3.721294 1.083185 1.811108 17 S 2.317576 2.785770 2.543156 3.120821 3.049530 18 O 2.865866 3.700014 2.776313 2.110064 2.160808 19 O 3.025188 3.160172 3.622566 4.164196 4.318426 16 17 18 19 16 H 0.000000 17 S 3.818422 0.000000 18 O 2.538911 1.451733 0.000000 19 O 4.820998 1.426005 2.613873 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 1.420555 -1.404466 0.540809 2 1 0 1.201574 -2.395625 0.937010 3 6 0 2.511230 -1.178631 -0.229182 4 1 0 3.211701 -1.977398 -0.473498 5 6 0 2.782208 0.140317 -0.763529 6 1 0 3.667556 0.266290 -1.382986 7 6 0 1.943984 1.169053 -0.496810 8 1 0 2.124181 2.166543 -0.898655 9 6 0 0.767451 0.999577 0.350576 10 6 0 0.487278 -0.333238 0.878808 11 6 0 -0.683829 -0.612806 1.542532 12 1 0 -0.920064 -1.618123 1.868335 13 1 0 -1.245144 0.140221 2.083647 14 6 0 -0.120190 2.026830 0.520102 15 1 0 -0.882439 2.049556 1.291247 16 1 0 -0.044083 2.953618 -0.035381 17 16 0 -2.065702 -0.275928 -0.287248 18 8 0 -1.763947 1.134004 -0.456264 19 8 0 -1.825323 -1.385260 -1.150434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6585698 0.8108611 0.6879031 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 341.0406034797 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene+so2b_frzoptPM6_opt+freqPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.005702 -0.000190 -0.003665 Ang= -0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540275204753E-02 A.U. after 15 cycles NFock= 14 Conv=0.43D-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 -0.000016135 0.000002279 0.000003246 2 1 0.000002670 0.000001911 0.000003867 3 6 -0.000005889 0.000003656 -0.000002552 4 1 -0.000000218 0.000000698 0.000002338 5 6 0.000012801 -0.000003315 -0.000004232 6 1 -0.000004279 0.000000537 0.000002349 7 6 -0.000028592 0.000007522 0.000023503 8 1 -0.000000415 -0.000002839 -0.000003479 9 6 -0.000067029 -0.000207910 0.000145216 10 6 -0.000181517 0.000230721 0.000011984 11 6 0.000457112 -0.000032232 0.000201247 12 1 0.000050228 -0.000018961 0.000031730 13 1 0.000000191 0.000014620 -0.000038204 14 6 -0.000162668 -0.000174937 -0.000135745 15 1 0.000061697 -0.000013193 0.000009082 16 1 0.000050863 0.000032184 0.000009535 17 16 -0.000349416 0.000129330 -0.000248459 18 8 0.000098908 -0.000005812 0.000035973 19 8 0.000081687 0.000035738 -0.000047396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457112 RMS 0.000112260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384009 RMS 0.000062833 Search for a saddle point. Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01900 0.00396 0.00550 0.00806 0.01041 Eigenvalues --- 0.01319 0.01334 0.01643 0.01920 0.01993 Eigenvalues --- 0.02157 0.02265 0.02334 0.02794 0.03006 Eigenvalues --- 0.03088 0.03191 0.04188 0.04824 0.05260 Eigenvalues --- 0.05745 0.06571 0.06809 0.08526 0.10381 Eigenvalues --- 0.10934 0.10968 0.11149 0.11202 0.13849 Eigenvalues --- 0.14676 0.14797 0.16434 0.23923 0.25831 Eigenvalues --- 0.25983 0.26240 0.27192 0.27300 0.27669 Eigenvalues --- 0.28001 0.29976 0.37492 0.39494 0.42529 Eigenvalues --- 0.49665 0.51601 0.64618 0.68492 0.69404 Eigenvalues --- 0.72296 Eigenvectors required to have negative eigenvalues: R18 R15 D28 D25 D35 1 -0.68245 -0.42454 0.28080 0.24455 -0.22275 D32 R19 A24 D36 R20 1 -0.16930 -0.15969 0.10506 -0.08847 0.08126 RFO step: Lambda0=2.751858717D-07 Lambda=-1.03323333D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00409129 RMS(Int)= 0.00000735 Iteration 2 RMS(Cart)= 0.00000792 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05913 0.00000 0.00000 -0.00008 -0.00008 2.05905 R2 2.55879 -0.00001 0.00000 -0.00008 -0.00008 2.55871 R3 2.75976 -0.00001 0.00000 0.00038 0.00038 2.76014 R4 2.06004 0.00000 0.00000 -0.00003 -0.00003 2.06002 R5 2.73755 -0.00002 0.00000 0.00002 0.00002 2.73757 R6 2.05576 0.00000 0.00000 -0.00007 -0.00007 2.05568 R7 2.55781 -0.00001 0.00000 0.00005 0.00005 2.55786 R8 2.06053 0.00000 0.00000 -0.00002 -0.00002 2.06051 R9 2.75862 -0.00002 0.00000 -0.00018 -0.00018 2.75844 R10 2.76050 -0.00027 0.00000 -0.00093 -0.00093 2.75957 R11 2.58547 -0.00008 0.00000 0.00041 0.00041 2.58588 R12 2.59807 -0.00028 0.00000 -0.00088 -0.00088 2.59719 R13 2.04633 0.00001 0.00000 -0.00033 -0.00033 2.04600 R14 2.04835 -0.00001 0.00000 -0.00043 -0.00043 2.04792 R15 4.37958 0.00038 0.00000 0.01466 0.01466 4.39424 R16 2.04946 -0.00004 0.00000 -0.00004 -0.00004 2.04943 R17 2.04692 0.00003 0.00000 0.00017 0.00017 2.04710 R18 3.98744 -0.00010 0.00000 -0.01233 -0.01233 3.97511 R19 4.08333 0.00000 0.00000 -0.00138 -0.00138 4.08196 R20 2.74338 -0.00008 0.00000 0.00029 0.00028 2.74366 R21 2.69476 0.00001 0.00000 -0.00026 -0.00026 2.69450 A1 2.11806 0.00000 0.00000 0.00009 0.00010 2.11815 A2 2.04276 0.00000 0.00000 -0.00006 -0.00006 2.04270 A3 2.12236 0.00000 0.00000 -0.00003 -0.00003 2.12233 A4 2.12094 0.00001 0.00000 0.00003 0.00003 2.12097 A5 2.10863 -0.00002 0.00000 -0.00002 -0.00002 2.10861 A6 2.05360 0.00001 0.00000 -0.00001 -0.00001 2.05359 A7 2.05749 0.00002 0.00000 0.00007 0.00007 2.05756 A8 2.09840 -0.00003 0.00000 -0.00013 -0.00013 2.09827 A9 2.12727 0.00002 0.00000 0.00006 0.00006 2.12734 A10 2.11802 0.00000 0.00000 -0.00005 -0.00005 2.11797 A11 2.12382 0.00000 0.00000 -0.00004 -0.00004 2.12378 A12 2.04129 0.00000 0.00000 0.00009 0.00009 2.04138 A13 2.06055 0.00003 0.00000 0.00029 0.00029 2.06084 A14 2.10325 -0.00005 0.00000 -0.00012 -0.00012 2.10313 A15 2.11274 0.00001 0.00000 -0.00026 -0.00026 2.11248 A16 2.05217 0.00002 0.00000 -0.00010 -0.00010 2.05206 A17 2.10242 -0.00006 0.00000 -0.00025 -0.00025 2.10217 A18 2.12172 0.00004 0.00000 0.00040 0.00040 2.12212 A19 2.11748 -0.00004 0.00000 0.00030 0.00030 2.11778 A20 2.14224 0.00001 0.00000 0.00094 0.00092 2.14316 A21 1.66814 0.00000 0.00000 -0.00248 -0.00248 1.66566 A22 1.96253 0.00002 0.00000 0.00052 0.00052 1.96305 A23 1.81565 0.00006 0.00000 0.00263 0.00263 1.81827 A24 1.55518 -0.00004 0.00000 -0.00477 -0.00477 1.55041 A25 2.16497 -0.00003 0.00000 -0.00071 -0.00072 2.16425 A26 2.13328 0.00000 0.00000 -0.00031 -0.00031 2.13297 A27 1.70155 0.00006 0.00000 0.00234 0.00234 1.70389 A28 1.97805 0.00002 0.00000 0.00050 0.00049 1.97855 A29 1.75125 -0.00003 0.00000 -0.00314 -0.00314 1.74811 A30 1.68017 -0.00006 0.00000 -0.00207 -0.00208 1.67809 A31 1.83830 0.00003 0.00000 -0.00035 -0.00035 1.83795 A32 2.27841 -0.00007 0.00000 -0.00113 -0.00114 2.27727 A33 2.11647 -0.00002 0.00000 0.00168 0.00167 2.11814 A34 1.98466 -0.00001 0.00000 0.00181 0.00181 1.98647 D1 -0.00802 0.00001 0.00000 0.00029 0.00029 -0.00774 D2 3.12813 0.00001 0.00000 0.00041 0.00041 3.12854 D3 3.13217 0.00000 0.00000 0.00006 0.00006 3.13223 D4 -0.01487 0.00000 0.00000 0.00018 0.00018 -0.01468 D5 -3.13855 0.00000 0.00000 -0.00183 -0.00183 -3.14037 D6 -0.12079 0.00001 0.00000 -0.00132 -0.00132 -0.12211 D7 0.00439 0.00000 0.00000 -0.00161 -0.00161 0.00278 D8 3.02215 0.00002 0.00000 -0.00110 -0.00110 3.02104 D9 -3.13309 0.00000 0.00000 0.00058 0.00058 -3.13251 D10 0.00108 -0.00001 0.00000 0.00063 0.00063 0.00171 D11 0.00327 0.00000 0.00000 0.00069 0.00069 0.00396 D12 3.13744 0.00000 0.00000 0.00074 0.00074 3.13819 D13 -3.12945 0.00000 0.00000 -0.00002 -0.00002 -3.12947 D14 0.02318 0.00000 0.00000 0.00007 0.00007 0.02325 D15 0.00442 0.00000 0.00000 0.00003 0.00003 0.00445 D16 -3.12614 0.00000 0.00000 0.00012 0.00012 -3.12602 D17 -0.03275 0.00001 0.00000 -0.00152 -0.00152 -0.03427 D18 -3.05199 0.00000 0.00000 -0.00077 -0.00077 -3.05276 D19 3.11941 0.00000 0.00000 -0.00143 -0.00143 3.11798 D20 0.10017 0.00000 0.00000 -0.00068 -0.00069 0.09949 D21 0.01852 -0.00001 0.00000 0.00222 0.00222 0.02074 D22 -2.99778 -0.00002 0.00000 0.00175 0.00175 -2.99603 D23 3.03706 -0.00001 0.00000 0.00148 0.00148 3.03854 D24 0.02076 -0.00002 0.00000 0.00101 0.00101 0.02177 D25 -2.89655 0.00004 0.00000 0.00344 0.00344 -2.89311 D26 0.11072 -0.00006 0.00000 -0.00156 -0.00156 0.10917 D27 1.98295 -0.00005 0.00000 -0.00388 -0.00388 1.97907 D28 0.37109 0.00003 0.00000 0.00417 0.00417 0.37526 D29 -2.90482 -0.00007 0.00000 -0.00083 -0.00083 -2.90565 D30 -1.03259 -0.00006 0.00000 -0.00315 -0.00315 -1.03574 D31 0.04915 0.00001 0.00000 -0.00231 -0.00231 0.04684 D32 2.79483 0.00000 0.00000 0.00329 0.00329 2.79812 D33 -1.87341 -0.00005 0.00000 -0.00390 -0.00390 -1.87731 D34 3.06189 0.00003 0.00000 -0.00182 -0.00182 3.06007 D35 -0.47562 0.00002 0.00000 0.00378 0.00378 -0.47184 D36 1.13933 -0.00004 0.00000 -0.00342 -0.00341 1.13592 D37 -1.10836 0.00003 0.00000 -0.00098 -0.00098 -1.10935 D38 1.24929 -0.00007 0.00000 -0.00344 -0.00344 1.24585 D39 3.00627 0.00005 0.00000 -0.00115 -0.00114 3.00512 D40 -0.91926 -0.00004 0.00000 -0.00360 -0.00360 -0.92287 D41 1.03520 0.00003 0.00000 -0.00066 -0.00065 1.03455 D42 -2.89034 -0.00006 0.00000 -0.00311 -0.00311 -2.89344 D43 0.70110 -0.00004 0.00000 -0.00252 -0.00252 0.69858 D44 2.87931 -0.00003 0.00000 -0.00301 -0.00302 2.87629 D45 0.24174 -0.00003 0.00000 0.00256 0.00256 0.24430 D46 -0.31943 -0.00002 0.00000 0.00111 0.00111 -0.31833 D47 -1.78895 0.00003 0.00000 0.00577 0.00577 -1.78318 D48 -2.35012 0.00003 0.00000 0.00432 0.00432 -2.34581 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.016468 0.001800 NO RMS Displacement 0.004091 0.001200 NO Predicted change in Energy=-5.028662D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363693 -1.433966 0.569666 2 1 0 1.103806 -2.410173 0.977972 3 6 0 2.472941 -1.259176 -0.186883 4 1 0 3.148080 -2.085982 -0.408081 5 6 0 2.798623 0.040712 -0.737190 6 1 0 3.696600 0.125359 -1.345321 7 6 0 1.994021 1.102667 -0.498440 8 1 0 2.215508 2.086679 -0.912661 9 6 0 0.800434 0.988378 0.334036 10 6 0 0.464108 -0.324979 0.876684 11 6 0 -0.726021 -0.552706 1.525250 12 1 0 -1.004149 -1.544039 1.860124 13 1 0 -1.270619 0.227687 2.043743 14 6 0 -0.051819 2.049566 0.475588 15 1 0 -0.821282 2.112060 1.237286 16 1 0 0.066750 2.964988 -0.091363 17 16 0 -2.066643 -0.184090 -0.338625 18 8 0 -1.707777 1.211684 -0.514681 19 8 0 -1.849866 -1.309619 -1.186735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089603 0.000000 3 C 1.354012 2.134529 0.000000 4 H 2.136622 2.491044 1.090115 0.000000 5 C 2.437534 3.438171 1.448660 2.180198 0.000000 6 H 3.397223 4.306878 2.180884 2.463600 1.087820 7 C 2.823592 3.913096 2.429966 3.392271 1.353563 8 H 3.913800 5.003204 3.433333 4.305276 2.134665 9 C 2.498106 3.472296 2.849585 3.938765 2.457306 10 C 1.460605 2.183463 2.457501 3.457667 2.861517 11 C 2.461029 2.664201 3.696466 4.593187 4.230118 12 H 2.698902 2.443738 4.044940 4.762296 4.870169 13 H 3.445808 3.705680 4.604421 5.557824 4.932269 14 C 3.761319 4.634342 4.214386 5.303111 3.692065 15 H 4.218310 4.921768 4.923961 6.007215 4.614407 16 H 4.633554 5.577752 4.862349 5.925133 4.053592 17 S 3.762232 4.091531 4.667618 5.551158 4.886737 18 O 4.196332 4.821915 4.867340 5.870717 4.661365 19 O 3.664337 3.823788 4.437218 5.117471 4.861474 6 7 8 9 10 6 H 0.000000 7 C 2.138016 0.000000 8 H 2.495517 1.090374 0.000000 9 C 3.457285 1.459702 2.182419 0.000000 10 C 3.948306 2.503952 3.476385 1.460304 0.000000 11 C 5.315969 3.772826 4.643529 2.474671 1.374374 12 H 5.929487 4.642941 5.588975 3.463899 2.146868 13 H 6.014108 4.229204 4.934496 2.791238 2.162578 14 C 4.590090 2.455771 2.658831 1.368390 2.462827 15 H 5.570287 3.457970 3.720888 2.169904 2.778744 16 H 4.776161 2.710780 2.462339 2.150870 3.452374 17 S 5.858683 4.262661 4.880853 3.169745 2.810965 18 O 5.574707 3.703439 4.039328 2.657312 3.002384 19 O 5.731282 4.590026 5.304453 3.823300 3.252950 11 12 13 14 15 11 C 0.000000 12 H 1.082698 0.000000 13 H 1.083713 1.801037 0.000000 14 C 2.885855 3.967098 2.695149 0.000000 15 H 2.681973 3.713277 2.098366 1.084510 0.000000 16 H 3.951721 5.028563 3.720222 1.083277 1.811462 17 S 2.325334 2.795148 2.545367 3.116356 3.050693 18 O 2.870233 3.705239 2.775769 2.103539 2.160079 19 O 3.031635 3.170732 3.624200 4.156972 4.317610 16 17 18 19 16 H 0.000000 17 S 3.811718 0.000000 18 O 2.530261 1.451883 0.000000 19 O 4.810979 1.425868 2.613200 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 1.427548 -1.402255 0.541284 2 1 0 1.214335 -2.394052 0.938920 3 6 0 2.515355 -1.171684 -0.231285 4 1 0 3.219157 -1.967184 -0.476627 5 6 0 2.778789 0.148236 -0.767035 6 1 0 3.661769 0.278028 -1.389009 7 6 0 1.936512 1.173174 -0.498329 8 1 0 2.110943 2.171303 -0.901103 9 6 0 0.763356 0.998526 0.352514 10 6 0 0.489693 -0.335168 0.880581 11 6 0 -0.678695 -0.620315 1.545762 12 1 0 -0.910819 -1.626884 1.870063 13 1 0 -1.244971 0.129736 2.085383 14 6 0 -0.128211 2.022196 0.524849 15 1 0 -0.886002 2.042355 1.300419 16 1 0 -0.056538 2.949876 -0.029915 17 16 0 -2.065726 -0.278928 -0.289116 18 8 0 -1.766387 1.132645 -0.449807 19 8 0 -1.818906 -1.382219 -1.157982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575503 0.8106573 0.6887292 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 341.0550118375 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene+so2b_frzoptPM6_opt+freqPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001311 -0.000218 -0.001298 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540815381106E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-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 -0.000018487 0.000011071 0.000010671 2 1 -0.000002403 -0.000000713 -0.000004247 3 6 0.000013208 0.000012252 -0.000006071 4 1 -0.000001622 0.000000485 -0.000001532 5 6 0.000000499 -0.000017869 0.000002543 6 1 0.000000023 0.000000024 0.000000913 7 6 -0.000011778 0.000008858 0.000017107 8 1 0.000000447 -0.000000636 0.000001538 9 6 0.000032309 -0.000007525 -0.000016997 10 6 -0.000061771 -0.000048458 0.000031539 11 6 0.000075231 0.000012519 -0.000027995 12 1 0.000008535 -0.000007633 0.000019885 13 1 0.000001262 0.000008008 0.000002243 14 6 -0.000044000 0.000003469 -0.000040168 15 1 0.000004019 0.000003236 0.000016672 16 1 0.000010758 0.000006094 0.000007359 17 16 0.000001630 0.000073114 -0.000026192 18 8 -0.000019549 -0.000052797 0.000020306 19 8 0.000011689 -0.000003499 -0.000007574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075231 RMS 0.000023489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077128 RMS 0.000012045 Search for a saddle point. Step number 5 out of a maximum of 113 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 --- -0.01958 0.00387 0.00570 0.00807 0.01041 Eigenvalues --- 0.01275 0.01323 0.01626 0.01902 0.01988 Eigenvalues --- 0.02157 0.02266 0.02335 0.02794 0.03007 Eigenvalues --- 0.03083 0.03190 0.04196 0.04813 0.05258 Eigenvalues --- 0.05741 0.06569 0.06791 0.08521 0.10381 Eigenvalues --- 0.10934 0.10967 0.11149 0.11201 0.13848 Eigenvalues --- 0.14676 0.14799 0.16434 0.23921 0.25833 Eigenvalues --- 0.25986 0.26240 0.27190 0.27299 0.27664 Eigenvalues --- 0.28001 0.30005 0.37488 0.39493 0.42529 Eigenvalues --- 0.49645 0.51592 0.64617 0.68491 0.69366 Eigenvalues --- 0.72247 Eigenvectors required to have negative eigenvalues: R18 R15 D28 D25 D35 1 -0.67969 -0.43198 0.28046 0.24456 -0.22235 D32 R19 A24 D36 R20 1 -0.16936 -0.15729 0.10604 -0.08674 0.08104 RFO step: Lambda0=1.485301956D-09 Lambda=-1.84515726D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043148 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R2 2.55871 0.00001 0.00000 0.00002 0.00002 2.55873 R3 2.76014 -0.00002 0.00000 -0.00003 -0.00003 2.76011 R4 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R5 2.73757 -0.00001 0.00000 -0.00004 -0.00004 2.73753 R6 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R7 2.55786 0.00001 0.00000 0.00003 0.00003 2.55789 R8 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R9 2.75844 -0.00002 0.00000 -0.00008 -0.00008 2.75836 R10 2.75957 0.00001 0.00000 0.00008 0.00008 2.75965 R11 2.58588 0.00002 0.00000 0.00008 0.00008 2.58597 R12 2.59719 -0.00008 0.00000 -0.00017 -0.00017 2.59702 R13 2.04600 0.00001 0.00000 0.00001 0.00001 2.04602 R14 2.04792 0.00001 0.00000 0.00002 0.00002 2.04794 R15 4.39424 0.00003 0.00000 0.00116 0.00116 4.39540 R16 2.04943 0.00001 0.00000 0.00004 0.00004 2.04947 R17 2.04710 0.00000 0.00000 0.00001 0.00001 2.04710 R18 3.97511 -0.00001 0.00000 -0.00103 -0.00103 3.97408 R19 4.08196 0.00001 0.00000 -0.00053 -0.00053 4.08142 R20 2.74366 -0.00006 0.00000 -0.00011 -0.00011 2.74355 R21 2.69450 0.00001 0.00000 0.00001 0.00001 2.69451 A1 2.11815 0.00000 0.00000 -0.00001 -0.00001 2.11815 A2 2.04270 0.00000 0.00000 0.00001 0.00001 2.04271 A3 2.12233 0.00000 0.00000 -0.00001 -0.00001 2.12233 A4 2.12097 0.00000 0.00000 -0.00001 -0.00001 2.12096 A5 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A6 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A7 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 A8 2.09827 0.00000 0.00000 0.00001 0.00001 2.09827 A9 2.12734 0.00000 0.00000 -0.00001 -0.00001 2.12732 A10 2.11797 0.00000 0.00000 -0.00002 -0.00002 2.11796 A11 2.12378 0.00000 0.00000 -0.00001 -0.00001 2.12377 A12 2.04138 0.00000 0.00000 0.00002 0.00002 2.04140 A13 2.06084 0.00000 0.00000 0.00001 0.00001 2.06086 A14 2.10313 0.00000 0.00000 0.00004 0.00004 2.10318 A15 2.11248 -0.00001 0.00000 -0.00004 -0.00004 2.11245 A16 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A17 2.10217 0.00000 0.00000 0.00007 0.00007 2.10224 A18 2.12212 0.00000 0.00000 -0.00005 -0.00005 2.12207 A19 2.11778 -0.00001 0.00000 0.00007 0.00007 2.11785 A20 2.14316 0.00001 0.00000 0.00003 0.00003 2.14319 A21 1.66566 0.00000 0.00000 -0.00039 -0.00039 1.66527 A22 1.96305 0.00000 0.00000 -0.00005 -0.00005 1.96300 A23 1.81827 0.00002 0.00000 0.00052 0.00052 1.81880 A24 1.55041 0.00000 0.00000 -0.00025 -0.00025 1.55016 A25 2.16425 -0.00001 0.00000 -0.00009 -0.00009 2.16417 A26 2.13297 0.00000 0.00000 -0.00004 -0.00004 2.13293 A27 1.70389 0.00000 0.00000 0.00046 0.00046 1.70435 A28 1.97855 0.00000 0.00000 0.00004 0.00004 1.97858 A29 1.74811 0.00001 0.00000 0.00004 0.00004 1.74814 A30 1.67809 0.00001 0.00000 -0.00020 -0.00020 1.67789 A31 1.83795 -0.00001 0.00000 -0.00001 -0.00001 1.83794 A32 2.27727 0.00000 0.00000 -0.00010 -0.00010 2.27717 A33 2.11814 0.00000 0.00000 0.00002 0.00002 2.11816 A34 1.98647 0.00000 0.00000 0.00043 0.00043 1.98690 D1 -0.00774 0.00000 0.00000 -0.00005 -0.00005 -0.00779 D2 3.12854 0.00000 0.00000 -0.00013 -0.00013 3.12841 D3 3.13223 0.00000 0.00000 0.00003 0.00003 3.13226 D4 -0.01468 0.00000 0.00000 -0.00004 -0.00004 -0.01472 D5 -3.14037 0.00000 0.00000 0.00038 0.00038 -3.13999 D6 -0.12211 0.00001 0.00000 0.00048 0.00048 -0.12163 D7 0.00278 0.00000 0.00000 0.00030 0.00030 0.00308 D8 3.02104 0.00001 0.00000 0.00040 0.00040 3.02144 D9 -3.13251 0.00000 0.00000 -0.00016 -0.00016 -3.13267 D10 0.00171 0.00000 0.00000 -0.00017 -0.00017 0.00154 D11 0.00396 0.00000 0.00000 -0.00024 -0.00024 0.00373 D12 3.13819 0.00000 0.00000 -0.00024 -0.00024 3.13794 D13 -3.12947 0.00000 0.00000 0.00005 0.00005 -3.12942 D14 0.02325 0.00000 0.00000 0.00011 0.00011 0.02336 D15 0.00445 0.00000 0.00000 0.00004 0.00004 0.00449 D16 -3.12602 0.00000 0.00000 0.00010 0.00010 -3.12592 D17 -0.03427 0.00000 0.00000 0.00015 0.00015 -0.03411 D18 -3.05276 0.00000 0.00000 -0.00003 -0.00003 -3.05279 D19 3.11798 0.00000 0.00000 0.00021 0.00021 3.11819 D20 0.09949 0.00000 0.00000 0.00003 0.00003 0.09951 D21 0.02074 -0.00001 0.00000 -0.00035 -0.00035 0.02039 D22 -2.99603 -0.00001 0.00000 -0.00046 -0.00046 -2.99649 D23 3.03854 0.00000 0.00000 -0.00016 -0.00016 3.03839 D24 0.02177 -0.00001 0.00000 -0.00027 -0.00027 0.02151 D25 -2.89311 0.00001 0.00000 0.00086 0.00086 -2.89224 D26 0.10917 -0.00001 0.00000 -0.00001 -0.00001 0.10916 D27 1.97907 0.00000 0.00000 0.00034 0.00034 1.97941 D28 0.37526 0.00001 0.00000 0.00067 0.00067 0.37593 D29 -2.90565 -0.00001 0.00000 -0.00020 -0.00020 -2.90585 D30 -1.03574 0.00000 0.00000 0.00015 0.00015 -1.03559 D31 0.04684 0.00001 0.00000 0.00027 0.00027 0.04711 D32 2.79812 0.00000 0.00000 0.00042 0.00042 2.79854 D33 -1.87731 -0.00001 0.00000 -0.00013 -0.00013 -1.87744 D34 3.06007 0.00001 0.00000 0.00038 0.00038 3.06045 D35 -0.47184 0.00000 0.00000 0.00053 0.00053 -0.47131 D36 1.13592 -0.00001 0.00000 -0.00002 -0.00002 1.13590 D37 -1.10935 -0.00001 0.00000 -0.00085 -0.00085 -1.11020 D38 1.24585 -0.00001 0.00000 -0.00107 -0.00107 1.24478 D39 3.00512 -0.00001 0.00000 -0.00093 -0.00093 3.00419 D40 -0.92287 -0.00001 0.00000 -0.00115 -0.00115 -0.92402 D41 1.03455 -0.00001 0.00000 -0.00086 -0.00086 1.03369 D42 -2.89344 -0.00001 0.00000 -0.00107 -0.00107 -2.89451 D43 0.69858 -0.00001 0.00000 -0.00117 -0.00117 0.69741 D44 2.87629 -0.00001 0.00000 -0.00106 -0.00106 2.87524 D45 0.24430 0.00000 0.00000 0.00113 0.00113 0.24544 D46 -0.31833 0.00000 0.00000 0.00082 0.00082 -0.31751 D47 -1.78318 0.00000 0.00000 0.00140 0.00140 -1.78178 D48 -2.34581 0.00000 0.00000 0.00109 0.00109 -2.34472 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002069 0.001800 NO RMS Displacement 0.000432 0.001200 YES Predicted change in Energy=-9.151567D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363631 -1.434090 0.569641 2 1 0 1.103689 -2.410342 0.977800 3 6 0 2.472908 -1.259253 -0.186872 4 1 0 3.148020 -2.086063 -0.408131 5 6 0 2.798594 0.040640 -0.737113 6 1 0 3.696672 0.125356 -1.345083 7 6 0 1.993870 1.102555 -0.498518 8 1 0 2.215362 2.086561 -0.912745 9 6 0 0.800244 0.988217 0.333822 10 6 0 0.464064 -0.325125 0.876708 11 6 0 -0.725814 -0.552708 1.525599 12 1 0 -1.003803 -1.543909 1.861002 13 1 0 -1.270499 0.227854 2.043765 14 6 0 -0.052164 2.049349 0.475287 15 1 0 -0.821185 2.112031 1.237447 16 1 0 0.066398 2.964762 -0.091687 17 16 0 -2.066572 -0.183943 -0.338912 18 8 0 -1.708255 1.212026 -0.514071 19 8 0 -1.848771 -1.308867 -1.187568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089601 0.000000 3 C 1.354022 2.134532 0.000000 4 H 2.136621 2.491033 1.090112 0.000000 5 C 2.437530 3.438159 1.448640 2.180182 0.000000 6 H 3.397223 4.306867 2.180870 2.463589 1.087818 7 C 2.823603 3.913103 2.429966 3.392272 1.353577 8 H 3.913809 5.003210 3.433321 4.305262 2.134666 9 C 2.498117 3.472317 2.849570 3.938749 2.457277 10 C 1.460587 2.183453 2.457489 3.457648 2.861509 11 C 2.460989 2.664201 3.696429 4.593155 4.230056 12 H 2.698966 2.443825 4.045039 4.762408 4.870238 13 H 3.445830 3.705824 4.604382 5.557816 4.932125 14 C 3.761346 4.634367 4.214415 5.303135 3.692106 15 H 4.218336 4.921830 4.923951 6.007204 4.614363 16 H 4.633580 5.577769 4.862371 5.925146 4.053635 17 S 3.762264 4.091594 4.667579 5.551110 4.886599 18 O 4.196766 4.822267 4.867896 5.871288 4.661930 19 O 3.663740 3.823491 4.436301 5.116588 4.860256 6 7 8 9 10 6 H 0.000000 7 C 2.138018 0.000000 8 H 2.495500 1.090372 0.000000 9 C 3.457246 1.459660 2.182395 0.000000 10 C 3.948296 2.503962 3.476408 1.460346 0.000000 11 C 5.315916 3.772747 4.643465 2.474597 1.374286 12 H 5.929578 4.642968 5.589007 3.463888 2.146835 13 H 6.013950 4.228997 4.934265 2.791063 2.162526 14 C 4.590127 2.455804 2.658889 1.368434 2.462876 15 H 5.570221 3.457911 3.720831 2.169914 2.778799 16 H 4.776203 2.710807 2.462400 2.150887 3.452431 17 S 5.858586 4.262364 4.880515 3.169410 2.811011 18 O 5.575363 3.703777 4.039619 2.657364 3.002678 19 O 5.730074 4.588642 5.302984 3.822107 3.252413 11 12 13 14 15 11 C 0.000000 12 H 1.082706 0.000000 13 H 1.083723 1.801020 0.000000 14 C 2.885768 3.967030 2.694867 0.000000 15 H 2.681969 3.713228 2.098132 1.084532 0.000000 16 H 3.951684 5.028562 3.719962 1.083281 1.811505 17 S 2.325945 2.796177 2.545675 3.115823 3.050802 18 O 2.870493 3.705725 2.775383 2.102993 2.159796 19 O 3.032174 3.172222 3.624558 4.155779 4.317311 16 17 18 19 16 H 0.000000 17 S 3.811171 0.000000 18 O 2.529800 1.451827 0.000000 19 O 4.809650 1.425871 2.613091 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 1.427933 -1.401999 0.541259 2 1 0 1.214994 -2.393924 0.938718 3 6 0 2.515680 -1.171003 -0.231284 4 1 0 3.219707 -1.966269 -0.476727 5 6 0 2.778683 0.149026 -0.766927 6 1 0 3.661710 0.279196 -1.388752 7 6 0 1.935955 1.173639 -0.498323 8 1 0 2.110060 2.171833 -0.901073 9 6 0 0.762831 0.998533 0.352397 10 6 0 0.489760 -0.335251 0.880659 11 6 0 -0.678274 -0.620649 1.546172 12 1 0 -0.909925 -1.627175 1.870971 13 1 0 -1.244884 0.129369 2.085507 14 6 0 -0.129218 2.021848 0.524698 15 1 0 -0.886560 2.041933 1.300739 16 1 0 -0.057862 2.949560 -0.030059 17 16 0 -2.065601 -0.279496 -0.289301 18 8 0 -1.767263 1.132340 -0.449039 19 8 0 -1.817450 -1.382022 -1.158763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575508 0.8106933 0.6888233 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 341.0592254949 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene+so2b_frzoptPM6_opt+freqPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000070 0.000017 -0.000156 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824946154E-02 A.U. after 12 cycles NFock= 11 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 -0.000001611 0.000000901 0.000000931 2 1 -0.000000120 0.000000074 -0.000000339 3 6 0.000000926 0.000001713 -0.000000775 4 1 0.000000095 -0.000000056 -0.000000053 5 6 0.000000563 -0.000002401 0.000000116 6 1 -0.000000051 -0.000000054 -0.000000017 7 6 -0.000002400 0.000001052 0.000002036 8 1 -0.000000003 0.000000017 -0.000000050 9 6 0.000003347 -0.000014987 -0.000001015 10 6 -0.000010288 0.000006076 -0.000002321 11 6 0.000006839 0.000001783 -0.000001880 12 1 0.000000874 0.000000509 0.000000403 13 1 0.000000456 0.000000364 -0.000002300 14 6 -0.000002236 0.000007188 -0.000000438 15 1 -0.000001262 0.000000470 0.000003774 16 1 0.000000763 0.000000174 0.000000212 17 16 0.000002791 0.000001391 -0.000001444 18 8 -0.000000163 -0.000005142 0.000002066 19 8 0.000001480 0.000000928 0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014987 RMS 0.000003222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010101 RMS 0.000001903 Search for a saddle point. Step number 6 out of a maximum of 113 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 --- -0.01972 0.00358 0.00581 0.00807 0.01040 Eigenvalues --- 0.01269 0.01336 0.01618 0.01899 0.01984 Eigenvalues --- 0.02152 0.02266 0.02333 0.02794 0.03001 Eigenvalues --- 0.03065 0.03187 0.04196 0.04818 0.05261 Eigenvalues --- 0.05742 0.06571 0.06799 0.08521 0.10382 Eigenvalues --- 0.10935 0.10968 0.11149 0.11201 0.13848 Eigenvalues --- 0.14676 0.14798 0.16433 0.23919 0.25833 Eigenvalues --- 0.25984 0.26239 0.27183 0.27298 0.27659 Eigenvalues --- 0.28001 0.29990 0.37492 0.39492 0.42529 Eigenvalues --- 0.49605 0.51565 0.64618 0.68496 0.69312 Eigenvalues --- 0.72178 Eigenvectors required to have negative eigenvalues: R18 R15 D28 D25 D35 1 -0.68099 -0.43258 0.28102 0.24567 -0.21943 D32 R19 A24 D36 R20 1 -0.16709 -0.15652 0.10605 -0.08498 0.08147 RFO step: Lambda0=8.850668635D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009120 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R2 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R3 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R4 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R5 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R6 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R7 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R8 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R9 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R10 2.75965 -0.00001 0.00000 -0.00003 -0.00003 2.75963 R11 2.58597 0.00001 0.00000 0.00001 0.00001 2.58598 R12 2.59702 -0.00001 0.00000 -0.00001 -0.00001 2.59701 R13 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R14 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R15 4.39540 0.00000 0.00000 -0.00002 -0.00002 4.39538 R16 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 3.97408 0.00000 0.00000 0.00002 0.00002 3.97410 R19 4.08142 0.00000 0.00000 0.00011 0.00011 4.08153 R20 2.74355 0.00000 0.00000 0.00000 0.00000 2.74355 R21 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A2 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A3 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A4 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A5 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A6 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A7 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A8 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A9 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A10 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A11 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A12 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 A13 2.06086 0.00000 0.00000 0.00001 0.00001 2.06087 A14 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A15 2.11245 0.00000 0.00000 0.00000 0.00000 2.11244 A16 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A17 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A18 2.12207 0.00000 0.00000 0.00000 0.00000 2.12208 A19 2.11785 0.00000 0.00000 0.00001 0.00001 2.11786 A20 2.14319 0.00000 0.00000 -0.00001 -0.00001 2.14318 A21 1.66527 0.00000 0.00000 -0.00008 -0.00008 1.66520 A22 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A23 1.81880 0.00000 0.00000 0.00005 0.00005 1.81885 A24 1.55016 0.00000 0.00000 0.00002 0.00002 1.55018 A25 2.16417 0.00000 0.00000 -0.00001 -0.00001 2.16416 A26 2.13293 0.00000 0.00000 0.00000 0.00000 2.13292 A27 1.70435 0.00000 0.00000 -0.00007 -0.00007 1.70428 A28 1.97858 0.00000 0.00000 0.00001 0.00001 1.97860 A29 1.74814 0.00000 0.00000 0.00004 0.00004 1.74818 A30 1.67789 0.00000 0.00000 -0.00005 -0.00005 1.67784 A31 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 A32 2.27717 0.00000 0.00000 -0.00002 -0.00002 2.27714 A33 2.11816 0.00000 0.00000 0.00002 0.00002 2.11818 A34 1.98690 0.00000 0.00000 0.00007 0.00007 1.98697 D1 -0.00779 0.00000 0.00000 -0.00001 -0.00001 -0.00780 D2 3.12841 0.00000 0.00000 -0.00002 -0.00002 3.12840 D3 3.13226 0.00000 0.00000 0.00001 0.00001 3.13227 D4 -0.01472 0.00000 0.00000 0.00000 0.00000 -0.01472 D5 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D6 -0.12163 0.00000 0.00000 0.00002 0.00002 -0.12161 D7 0.00308 0.00000 0.00000 -0.00001 -0.00001 0.00306 D8 3.02144 0.00000 0.00000 0.00001 0.00001 3.02145 D9 -3.13267 0.00000 0.00000 0.00001 0.00001 -3.13267 D10 0.00154 0.00000 0.00000 0.00000 0.00000 0.00155 D11 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D12 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D13 -3.12942 0.00000 0.00000 0.00000 0.00000 -3.12942 D14 0.02336 0.00000 0.00000 0.00000 0.00000 0.02336 D15 0.00449 0.00000 0.00000 0.00000 0.00000 0.00450 D16 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12591 D17 -0.03411 0.00000 0.00000 -0.00002 -0.00002 -0.03413 D18 -3.05279 0.00000 0.00000 -0.00006 -0.00006 -3.05285 D19 3.11819 0.00000 0.00000 -0.00002 -0.00002 3.11818 D20 0.09951 0.00000 0.00000 -0.00006 -0.00006 0.09946 D21 0.02039 0.00000 0.00000 0.00002 0.00002 0.02041 D22 -2.99649 0.00000 0.00000 0.00000 0.00000 -2.99649 D23 3.03839 0.00000 0.00000 0.00006 0.00006 3.03845 D24 0.02151 0.00000 0.00000 0.00004 0.00004 0.02155 D25 -2.89224 0.00000 0.00000 0.00002 0.00002 -2.89223 D26 0.10916 0.00000 0.00000 0.00001 0.00001 0.10917 D27 1.97941 0.00000 0.00000 0.00001 0.00001 1.97943 D28 0.37593 0.00000 0.00000 -0.00003 -0.00003 0.37590 D29 -2.90585 0.00000 0.00000 -0.00003 -0.00003 -2.90589 D30 -1.03559 0.00000 0.00000 -0.00003 -0.00003 -1.03563 D31 0.04711 0.00000 0.00000 0.00006 0.00006 0.04716 D32 2.79854 0.00000 0.00000 0.00007 0.00007 2.79861 D33 -1.87744 0.00000 0.00000 0.00004 0.00004 -1.87740 D34 3.06045 0.00000 0.00000 0.00008 0.00008 3.06052 D35 -0.47131 0.00000 0.00000 0.00009 0.00009 -0.47122 D36 1.13590 0.00000 0.00000 0.00006 0.00006 1.13596 D37 -1.11020 0.00000 0.00000 -0.00014 -0.00014 -1.11034 D38 1.24478 0.00000 0.00000 -0.00019 -0.00019 1.24459 D39 3.00419 0.00000 0.00000 -0.00013 -0.00013 3.00405 D40 -0.92402 0.00000 0.00000 -0.00018 -0.00018 -0.92420 D41 1.03369 0.00000 0.00000 -0.00015 -0.00015 1.03354 D42 -2.89451 0.00000 0.00000 -0.00020 -0.00020 -2.89471 D43 0.69741 0.00000 0.00000 -0.00011 -0.00011 0.69731 D44 2.87524 0.00000 0.00000 -0.00012 -0.00012 2.87512 D45 0.24544 0.00000 0.00000 0.00015 0.00015 0.24559 D46 -0.31751 0.00000 0.00000 0.00013 0.00013 -0.31738 D47 -1.78178 0.00000 0.00000 0.00021 0.00021 -1.78157 D48 -2.34472 0.00000 0.00000 0.00019 0.00019 -2.34453 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000672 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-1.908403D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(1,3) 1.354 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4606 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0901 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4486 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0878 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3536 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0904 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4597 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4603 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3684 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3743 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0827 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,17) 2.3259 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0845 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,18) 2.103 -DE/DX = 0.0 ! ! R19 R(15,18) 2.1598 -DE/DX = 0.0 ! ! R20 R(17,18) 1.4518 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.3609 -DE/DX = 0.0 ! ! A2 A(2,1,10) 117.0386 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.6004 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.5222 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.815 -DE/DX = 0.0 ! ! A6 A(4,3,5) 117.6621 -DE/DX = 0.0 ! ! A7 A(3,5,6) 117.8898 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.2223 -DE/DX = 0.0 ! ! A9 A(6,5,7) 121.8865 -DE/DX = 0.0 ! ! A10 A(5,7,8) 121.35 -DE/DX = 0.0 ! ! A11 A(5,7,9) 121.6832 -DE/DX = 0.0 ! ! A12 A(8,7,9) 116.9639 -DE/DX = 0.0 ! ! A13 A(7,9,10) 118.0784 -DE/DX = 0.0 ! ! A14 A(7,9,14) 120.5031 -DE/DX = 0.0 ! ! A15 A(10,9,14) 121.0342 -DE/DX = 0.0 ! ! A16 A(1,10,9) 117.5739 -DE/DX = 0.0 ! ! A17 A(1,10,11) 120.4498 -DE/DX = 0.0 ! ! A18 A(9,10,11) 121.5858 -DE/DX = 0.0 ! ! A19 A(10,11,12) 121.344 -DE/DX = 0.0 ! ! A20 A(10,11,13) 122.7959 -DE/DX = 0.0 ! ! A21 A(10,11,17) 95.4132 -DE/DX = 0.0 ! ! A22 A(12,11,13) 112.4714 -DE/DX = 0.0 ! ! A23 A(12,11,17) 104.2095 -DE/DX = 0.0 ! ! A24 A(13,11,17) 88.8178 -DE/DX = 0.0 ! ! A25 A(9,14,15) 123.9976 -DE/DX = 0.0 ! ! A26 A(9,14,16) 122.2077 -DE/DX = 0.0 ! ! A27 A(9,14,18) 97.6519 -DE/DX = 0.0 ! ! A28 A(15,14,16) 113.3645 -DE/DX = 0.0 ! ! A29 A(16,14,18) 100.1612 -DE/DX = 0.0 ! ! A30 A(11,17,18) 96.1361 -DE/DX = 0.0 ! ! A31 A(11,17,19) 105.3061 -DE/DX = 0.0 ! ! A32 A(18,17,19) 130.4721 -DE/DX = 0.0 ! ! A33 A(14,18,17) 121.3615 -DE/DX = 0.0 ! ! A34 A(15,18,17) 113.8412 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.4461 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.2449 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 179.4654 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -0.8435 -DE/DX = 0.0 ! ! D5 D(2,1,10,9) -179.9085 -DE/DX = 0.0 ! ! D6 D(2,1,10,11) -6.9689 -DE/DX = 0.0 ! ! D7 D(3,1,10,9) 0.1763 -DE/DX = 0.0 ! ! D8 D(3,1,10,11) 173.1159 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -179.489 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) 0.0883 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 0.2136 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 179.7909 -DE/DX = 0.0 ! ! D13 D(3,5,7,8) -179.3025 -DE/DX = 0.0 ! ! D14 D(3,5,7,9) 1.3382 -DE/DX = 0.0 ! ! D15 D(6,5,7,8) 0.2575 -DE/DX = 0.0 ! ! D16 D(6,5,7,9) -179.1018 -DE/DX = 0.0 ! ! D17 D(5,7,9,10) -1.9546 -DE/DX = 0.0 ! ! D18 D(5,7,9,14) -174.9121 -DE/DX = 0.0 ! ! D19 D(8,7,9,10) 178.6594 -DE/DX = 0.0 ! ! D20 D(8,7,9,14) 5.7018 -DE/DX = 0.0 ! ! D21 D(7,9,10,1) 1.1682 -DE/DX = 0.0 ! ! D22 D(7,9,10,11) -171.6862 -DE/DX = 0.0 ! ! D23 D(14,9,10,1) 174.0866 -DE/DX = 0.0 ! ! D24 D(14,9,10,11) 1.2322 -DE/DX = 0.0 ! ! D25 D(7,9,14,15) -165.7134 -DE/DX = 0.0 ! ! D26 D(7,9,14,16) 6.2542 -DE/DX = 0.0 ! ! D27 D(7,9,14,18) 113.4121 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 21.5392 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -166.4932 -DE/DX = 0.0 ! ! D30 D(10,9,14,18) -59.3352 -DE/DX = 0.0 ! ! D31 D(1,10,11,12) 2.699 -DE/DX = 0.0 ! ! D32 D(1,10,11,13) 160.3445 -DE/DX = 0.0 ! ! D33 D(1,10,11,17) -107.5692 -DE/DX = 0.0 ! ! D34 D(9,10,11,12) 175.3506 -DE/DX = 0.0 ! ! D35 D(9,10,11,13) -27.0039 -DE/DX = 0.0 ! ! D36 D(9,10,11,17) 65.0824 -DE/DX = 0.0 ! ! D37 D(10,11,17,18) -63.6097 -DE/DX = 0.0 ! ! D38 D(10,11,17,19) 71.3207 -DE/DX = 0.0 ! ! D39 D(12,11,17,18) 172.1273 -DE/DX = 0.0 ! ! D40 D(12,11,17,19) -52.9422 -DE/DX = 0.0 ! ! D41 D(13,11,17,18) 59.2261 -DE/DX = 0.0 ! ! D42 D(13,11,17,19) -165.8434 -DE/DX = 0.0 ! ! D43 D(9,14,18,17) 39.9588 -DE/DX = 0.0 ! ! D44 D(16,14,18,17) 164.7389 -DE/DX = 0.0 ! ! D45 D(11,17,18,14) 14.0625 -DE/DX = 0.0 ! ! D46 D(11,17,18,15) -18.1918 -DE/DX = 0.0 ! ! D47 D(19,17,18,14) -102.0883 -DE/DX = 0.0 ! ! D48 D(19,17,18,15) -134.3426 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363631 -1.434090 0.569641 2 1 0 1.103689 -2.410342 0.977800 3 6 0 2.472908 -1.259253 -0.186872 4 1 0 3.148020 -2.086063 -0.408131 5 6 0 2.798594 0.040640 -0.737113 6 1 0 3.696672 0.125356 -1.345083 7 6 0 1.993870 1.102555 -0.498518 8 1 0 2.215362 2.086561 -0.912745 9 6 0 0.800244 0.988217 0.333822 10 6 0 0.464064 -0.325125 0.876708 11 6 0 -0.725814 -0.552708 1.525599 12 1 0 -1.003803 -1.543909 1.861002 13 1 0 -1.270499 0.227854 2.043765 14 6 0 -0.052164 2.049349 0.475287 15 1 0 -0.821185 2.112031 1.237447 16 1 0 0.066398 2.964762 -0.091687 17 16 0 -2.066572 -0.183943 -0.338912 18 8 0 -1.708255 1.212026 -0.514071 19 8 0 -1.848771 -1.308867 -1.187568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089601 0.000000 3 C 1.354022 2.134532 0.000000 4 H 2.136621 2.491033 1.090112 0.000000 5 C 2.437530 3.438159 1.448640 2.180182 0.000000 6 H 3.397223 4.306867 2.180870 2.463589 1.087818 7 C 2.823603 3.913103 2.429966 3.392272 1.353577 8 H 3.913809 5.003210 3.433321 4.305262 2.134666 9 C 2.498117 3.472317 2.849570 3.938749 2.457277 10 C 1.460587 2.183453 2.457489 3.457648 2.861509 11 C 2.460989 2.664201 3.696429 4.593155 4.230056 12 H 2.698966 2.443825 4.045039 4.762408 4.870238 13 H 3.445830 3.705824 4.604382 5.557816 4.932125 14 C 3.761346 4.634367 4.214415 5.303135 3.692106 15 H 4.218336 4.921830 4.923951 6.007204 4.614363 16 H 4.633580 5.577769 4.862371 5.925146 4.053635 17 S 3.762264 4.091594 4.667579 5.551110 4.886599 18 O 4.196766 4.822267 4.867896 5.871288 4.661930 19 O 3.663740 3.823491 4.436301 5.116588 4.860256 6 7 8 9 10 6 H 0.000000 7 C 2.138018 0.000000 8 H 2.495500 1.090372 0.000000 9 C 3.457246 1.459660 2.182395 0.000000 10 C 3.948296 2.503962 3.476408 1.460346 0.000000 11 C 5.315916 3.772747 4.643465 2.474597 1.374286 12 H 5.929578 4.642968 5.589007 3.463888 2.146835 13 H 6.013950 4.228997 4.934265 2.791063 2.162526 14 C 4.590127 2.455804 2.658889 1.368434 2.462876 15 H 5.570221 3.457911 3.720831 2.169914 2.778799 16 H 4.776203 2.710807 2.462400 2.150887 3.452431 17 S 5.858586 4.262364 4.880515 3.169410 2.811011 18 O 5.575363 3.703777 4.039619 2.657364 3.002678 19 O 5.730074 4.588642 5.302984 3.822107 3.252413 11 12 13 14 15 11 C 0.000000 12 H 1.082706 0.000000 13 H 1.083723 1.801020 0.000000 14 C 2.885768 3.967030 2.694867 0.000000 15 H 2.681969 3.713228 2.098132 1.084532 0.000000 16 H 3.951684 5.028562 3.719962 1.083281 1.811505 17 S 2.325945 2.796177 2.545675 3.115823 3.050802 18 O 2.870493 3.705725 2.775383 2.102993 2.159796 19 O 3.032174 3.172222 3.624558 4.155779 4.317311 16 17 18 19 16 H 0.000000 17 S 3.811171 0.000000 18 O 2.529800 1.451827 0.000000 19 O 4.809650 1.425871 2.613091 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 1.427933 -1.401999 0.541259 2 1 0 1.214994 -2.393924 0.938718 3 6 0 2.515680 -1.171003 -0.231284 4 1 0 3.219707 -1.966269 -0.476727 5 6 0 2.778683 0.149026 -0.766927 6 1 0 3.661710 0.279196 -1.388752 7 6 0 1.935955 1.173639 -0.498323 8 1 0 2.110060 2.171833 -0.901073 9 6 0 0.762831 0.998533 0.352397 10 6 0 0.489760 -0.335251 0.880659 11 6 0 -0.678274 -0.620649 1.546172 12 1 0 -0.909925 -1.627175 1.870971 13 1 0 -1.244884 0.129369 2.085507 14 6 0 -0.129218 2.021848 0.524698 15 1 0 -0.886560 2.041933 1.300739 16 1 0 -0.057862 2.949560 -0.030059 17 16 0 -2.065601 -0.279496 -0.289301 18 8 0 -1.767263 1.132340 -0.449039 19 8 0 -1.817450 -1.382022 -1.158763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575508 0.8106933 0.6888233 ********************************************************************** 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 -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -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 -0.34188 -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 4.243019 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.838215 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.058300 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857452 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.209051 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846397 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.079287 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856481 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.141887 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.808439 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529621 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826409 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.826675 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101528 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848860 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852579 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808475 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645437 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.621886 Mulliken charges: 1 1 C -0.243019 2 H 0.161785 3 C -0.058300 4 H 0.142548 5 C -0.209051 6 H 0.153603 7 C -0.079287 8 H 0.143519 9 C -0.141887 10 C 0.191561 11 C -0.529621 12 H 0.173591 13 H 0.173325 14 C -0.101528 15 H 0.151140 16 H 0.147421 17 S 1.191525 18 O -0.645437 19 O -0.621886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081234 3 C 0.084248 5 C -0.055448 7 C 0.064232 9 C -0.141887 10 C 0.191561 11 C -0.182705 14 C 0.197033 17 S 1.191525 18 O -0.645437 19 O -0.621886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4340 Y= 1.3976 Z= 2.4957 Tot= 2.8931 N-N= 3.410592254949D+02 E-N=-6.106986799897D+02 KE=-3.438844767955D+01 1|1| IMPERIAL COLLEGE-CHWS-118|FTS|RPM6|ZDO|C8H8O2S1|FHT14|09-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||altxylene+so2b_frzoptPM6_opt+freqPM6||0,1|C,1.3636307778,- 1.4340901397,0.5696408814|H,1.1036894333,-2.4103418451,0.9777995217|C, 2.4729082846,-1.2592533624,-0.1868722592|H,3.1480196189,-2.0860630244, -0.4081313499|C,2.7985944652,0.0406399533,-0.737112766|H,3.6966718843, 0.1253561089,-1.3450832292|C,1.9938704117,1.102554592,-0.4985178225|H, 2.21536153,2.0865611122,-0.9127446558|C,0.8002436346,0.9882167577,0.33 38221207|C,0.4640640345,-0.3251251402,0.8767083652|C,-0.7258136942,-0. 5527078771,1.5255986347|H,-1.0038034591,-1.5439085024,1.8610017299|H,- 1.2704993666,0.2278539284,2.0437653344|C,-0.0521637317,2.0493491738,0. 4752872546|H,-0.821184635,2.1120308473,1.2374466352|H,0.0663982781,2.9 6476171,-0.0916868908|S,-2.0665720434,-0.183942982,-0.3389122739|O,-1. 7082553247,1.2120257187,-0.5140714462|O,-1.8487710984,-1.3088670289,-1 .1875677843||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD=6.5 12e-009|RMSF=3.222e-006|Dipole=0.1762472,0.5575412,0.9765663|PG=C01 [X (C8H8O2S1)]||@ REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. -- G. B. SHAW (1903) Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 17:54:22 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene+so2b_frzoptPM6_opt+freqPM6.chk" ------------------------------------ altxylene+so2b_frzoptPM6_opt+freqPM6 ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3636307778,-1.4340901397,0.5696408814 H,0,1.1036894333,-2.4103418451,0.9777995217 C,0,2.4729082846,-1.2592533624,-0.1868722592 H,0,3.1480196189,-2.0860630244,-0.4081313499 C,0,2.7985944652,0.0406399533,-0.737112766 H,0,3.6966718843,0.1253561089,-1.3450832292 C,0,1.9938704117,1.102554592,-0.4985178225 H,0,2.21536153,2.0865611122,-0.9127446558 C,0,0.8002436346,0.9882167577,0.3338221207 C,0,0.4640640345,-0.3251251402,0.8767083652 C,0,-0.7258136942,-0.5527078771,1.5255986347 H,0,-1.0038034591,-1.5439085024,1.8610017299 H,0,-1.2704993666,0.2278539284,2.0437653344 C,0,-0.0521637317,2.0493491738,0.4752872546 H,0,-0.821184635,2.1120308473,1.2374466352 H,0,0.0663982781,2.96476171,-0.0916868908 S,0,-2.0665720434,-0.183942982,-0.3389122739 O,0,-1.7082553247,1.2120257187,-0.5140714462 O,0,-1.8487710984,-1.3088670289,-1.1875677843 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.354 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4606 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0901 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4486 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0878 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3536 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0904 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4597 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4603 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.3684 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3743 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.3259 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0845 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,18) 2.103 calculate D2E/DX2 analytically ! ! R19 R(15,18) 2.1598 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.4518 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.3609 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 117.0386 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 121.6004 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.5222 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.815 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 117.6621 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 117.8898 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 120.2223 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 121.8865 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 121.35 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 121.6832 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 116.9639 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 118.0784 calculate D2E/DX2 analytically ! ! A14 A(7,9,14) 120.5031 calculate D2E/DX2 analytically ! ! A15 A(10,9,14) 121.0342 calculate D2E/DX2 analytically ! ! A16 A(1,10,9) 117.5739 calculate D2E/DX2 analytically ! ! A17 A(1,10,11) 120.4498 calculate D2E/DX2 analytically ! ! A18 A(9,10,11) 121.5858 calculate D2E/DX2 analytically ! ! A19 A(10,11,12) 121.344 calculate D2E/DX2 analytically ! ! A20 A(10,11,13) 122.7959 calculate D2E/DX2 analytically ! ! A21 A(10,11,17) 95.4132 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 112.4714 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 104.2095 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 88.8178 calculate D2E/DX2 analytically ! ! A25 A(9,14,15) 123.9976 calculate D2E/DX2 analytically ! ! A26 A(9,14,16) 122.2077 calculate D2E/DX2 analytically ! ! A27 A(9,14,18) 97.6519 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 113.3645 calculate D2E/DX2 analytically ! ! A29 A(16,14,18) 100.1612 calculate D2E/DX2 analytically ! ! A30 A(11,17,18) 96.1361 calculate D2E/DX2 analytically ! ! A31 A(11,17,19) 105.3061 calculate D2E/DX2 analytically ! ! A32 A(18,17,19) 130.4721 calculate D2E/DX2 analytically ! ! A33 A(14,18,17) 121.3615 calculate D2E/DX2 analytically ! ! A34 A(15,18,17) 113.8412 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.4461 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.2449 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 179.4654 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -0.8435 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,9) -179.9085 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,11) -6.9689 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,9) 0.1763 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,11) 173.1159 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -179.489 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) 0.0883 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) 0.2136 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) 179.7909 calculate D2E/DX2 analytically ! ! D13 D(3,5,7,8) -179.3025 calculate D2E/DX2 analytically ! ! D14 D(3,5,7,9) 1.3382 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,8) 0.2575 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,9) -179.1018 calculate D2E/DX2 analytically ! ! D17 D(5,7,9,10) -1.9546 calculate D2E/DX2 analytically ! ! D18 D(5,7,9,14) -174.9121 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,10) 178.6594 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,14) 5.7018 calculate D2E/DX2 analytically ! ! D21 D(7,9,10,1) 1.1682 calculate D2E/DX2 analytically ! ! D22 D(7,9,10,11) -171.6862 calculate D2E/DX2 analytically ! ! D23 D(14,9,10,1) 174.0866 calculate D2E/DX2 analytically ! ! D24 D(14,9,10,11) 1.2322 calculate D2E/DX2 analytically ! ! D25 D(7,9,14,15) -165.7134 calculate D2E/DX2 analytically ! ! D26 D(7,9,14,16) 6.2542 calculate D2E/DX2 analytically ! ! D27 D(7,9,14,18) 113.4121 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,15) 21.5392 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,16) -166.4932 calculate D2E/DX2 analytically ! ! D30 D(10,9,14,18) -59.3352 calculate D2E/DX2 analytically ! ! D31 D(1,10,11,12) 2.699 calculate D2E/DX2 analytically ! ! D32 D(1,10,11,13) 160.3445 calculate D2E/DX2 analytically ! ! D33 D(1,10,11,17) -107.5692 calculate D2E/DX2 analytically ! ! D34 D(9,10,11,12) 175.3506 calculate D2E/DX2 analytically ! ! D35 D(9,10,11,13) -27.0039 calculate D2E/DX2 analytically ! ! D36 D(9,10,11,17) 65.0824 calculate D2E/DX2 analytically ! ! D37 D(10,11,17,18) -63.6097 calculate D2E/DX2 analytically ! ! D38 D(10,11,17,19) 71.3207 calculate D2E/DX2 analytically ! ! D39 D(12,11,17,18) 172.1273 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,19) -52.9422 calculate D2E/DX2 analytically ! ! D41 D(13,11,17,18) 59.2261 calculate D2E/DX2 analytically ! ! D42 D(13,11,17,19) -165.8434 calculate D2E/DX2 analytically ! ! D43 D(9,14,18,17) 39.9588 calculate D2E/DX2 analytically ! ! D44 D(16,14,18,17) 164.7389 calculate D2E/DX2 analytically ! ! D45 D(11,17,18,14) 14.0625 calculate D2E/DX2 analytically ! ! D46 D(11,17,18,15) -18.1918 calculate D2E/DX2 analytically ! ! D47 D(19,17,18,14) -102.0883 calculate D2E/DX2 analytically ! ! D48 D(19,17,18,15) -134.3426 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363631 -1.434090 0.569641 2 1 0 1.103689 -2.410342 0.977800 3 6 0 2.472908 -1.259253 -0.186872 4 1 0 3.148020 -2.086063 -0.408131 5 6 0 2.798594 0.040640 -0.737113 6 1 0 3.696672 0.125356 -1.345083 7 6 0 1.993870 1.102555 -0.498518 8 1 0 2.215362 2.086561 -0.912745 9 6 0 0.800244 0.988217 0.333822 10 6 0 0.464064 -0.325125 0.876708 11 6 0 -0.725814 -0.552708 1.525599 12 1 0 -1.003803 -1.543909 1.861002 13 1 0 -1.270499 0.227854 2.043765 14 6 0 -0.052164 2.049349 0.475287 15 1 0 -0.821185 2.112031 1.237447 16 1 0 0.066398 2.964762 -0.091687 17 16 0 -2.066572 -0.183943 -0.338912 18 8 0 -1.708255 1.212026 -0.514071 19 8 0 -1.848771 -1.308867 -1.187568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089601 0.000000 3 C 1.354022 2.134532 0.000000 4 H 2.136621 2.491033 1.090112 0.000000 5 C 2.437530 3.438159 1.448640 2.180182 0.000000 6 H 3.397223 4.306867 2.180870 2.463589 1.087818 7 C 2.823603 3.913103 2.429966 3.392272 1.353577 8 H 3.913809 5.003210 3.433321 4.305262 2.134666 9 C 2.498117 3.472317 2.849570 3.938749 2.457277 10 C 1.460587 2.183453 2.457489 3.457648 2.861509 11 C 2.460989 2.664201 3.696429 4.593155 4.230056 12 H 2.698966 2.443825 4.045039 4.762408 4.870238 13 H 3.445830 3.705824 4.604382 5.557816 4.932125 14 C 3.761346 4.634367 4.214415 5.303135 3.692106 15 H 4.218336 4.921830 4.923951 6.007204 4.614363 16 H 4.633580 5.577769 4.862371 5.925146 4.053635 17 S 3.762264 4.091594 4.667579 5.551110 4.886599 18 O 4.196766 4.822267 4.867896 5.871288 4.661930 19 O 3.663740 3.823491 4.436301 5.116588 4.860256 6 7 8 9 10 6 H 0.000000 7 C 2.138018 0.000000 8 H 2.495500 1.090372 0.000000 9 C 3.457246 1.459660 2.182395 0.000000 10 C 3.948296 2.503962 3.476408 1.460346 0.000000 11 C 5.315916 3.772747 4.643465 2.474597 1.374286 12 H 5.929578 4.642968 5.589007 3.463888 2.146835 13 H 6.013950 4.228997 4.934265 2.791063 2.162526 14 C 4.590127 2.455804 2.658889 1.368434 2.462876 15 H 5.570221 3.457911 3.720831 2.169914 2.778799 16 H 4.776203 2.710807 2.462400 2.150887 3.452431 17 S 5.858586 4.262364 4.880515 3.169410 2.811011 18 O 5.575363 3.703777 4.039619 2.657364 3.002678 19 O 5.730074 4.588642 5.302984 3.822107 3.252413 11 12 13 14 15 11 C 0.000000 12 H 1.082706 0.000000 13 H 1.083723 1.801020 0.000000 14 C 2.885768 3.967030 2.694867 0.000000 15 H 2.681969 3.713228 2.098132 1.084532 0.000000 16 H 3.951684 5.028562 3.719962 1.083281 1.811505 17 S 2.325945 2.796177 2.545675 3.115823 3.050802 18 O 2.870493 3.705725 2.775383 2.102993 2.159796 19 O 3.032174 3.172222 3.624558 4.155779 4.317311 16 17 18 19 16 H 0.000000 17 S 3.811171 0.000000 18 O 2.529800 1.451827 0.000000 19 O 4.809650 1.425871 2.613091 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 1.427933 -1.401999 0.541259 2 1 0 1.214994 -2.393924 0.938718 3 6 0 2.515680 -1.171003 -0.231284 4 1 0 3.219707 -1.966269 -0.476727 5 6 0 2.778683 0.149026 -0.766927 6 1 0 3.661710 0.279196 -1.388752 7 6 0 1.935955 1.173639 -0.498323 8 1 0 2.110060 2.171833 -0.901073 9 6 0 0.762831 0.998533 0.352397 10 6 0 0.489760 -0.335251 0.880659 11 6 0 -0.678274 -0.620649 1.546172 12 1 0 -0.909925 -1.627175 1.870971 13 1 0 -1.244884 0.129369 2.085507 14 6 0 -0.129218 2.021848 0.524698 15 1 0 -0.886560 2.041933 1.300739 16 1 0 -0.057862 2.949560 -0.030059 17 16 0 -2.065601 -0.279496 -0.289301 18 8 0 -1.767263 1.132340 -0.449039 19 8 0 -1.817450 -1.382022 -1.158763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575508 0.8106933 0.6888233 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 341.0592254949 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene+so2b_frzoptPM6_opt+freqPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824946307E-02 A.U. after 2 cycles NFock= 1 Conv=0.59D-09 -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=9.28D-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=5.30D-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 -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -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 -0.34188 -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 4.243019 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.838215 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.058300 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857452 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.209051 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846397 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.079287 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856481 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.141887 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.808439 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529621 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826409 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.826675 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101528 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848860 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852579 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808475 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645437 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.621886 Mulliken charges: 1 1 C -0.243019 2 H 0.161785 3 C -0.058300 4 H 0.142548 5 C -0.209051 6 H 0.153603 7 C -0.079287 8 H 0.143519 9 C -0.141887 10 C 0.191561 11 C -0.529621 12 H 0.173591 13 H 0.173325 14 C -0.101528 15 H 0.151140 16 H 0.147421 17 S 1.191525 18 O -0.645437 19 O -0.621886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081234 3 C 0.084248 5 C -0.055448 7 C 0.064232 9 C -0.141887 10 C 0.191561 11 C -0.182705 14 C 0.197033 17 S 1.191525 18 O -0.645437 19 O -0.621886 APT charges: 1 1 C -0.377292 2 H 0.181021 3 C 0.092186 4 H 0.172867 5 C -0.388830 6 H 0.194630 7 C 0.002265 8 H 0.161268 9 C -0.389253 10 C 0.421800 11 C -0.820303 12 H 0.226165 13 H 0.186405 14 C 0.035329 15 H 0.133651 16 H 0.187674 17 S 1.084123 18 O -0.518850 19 O -0.584866 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.196271 3 C 0.265053 5 C -0.194200 7 C 0.163533 9 C -0.389253 10 C 0.421800 11 C -0.407733 14 C 0.356654 17 S 1.084123 18 O -0.518850 19 O -0.584866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4340 Y= 1.3976 Z= 2.4957 Tot= 2.8931 N-N= 3.410592254949D+02 E-N=-6.106986799808D+02 KE=-3.438844767917D+01 Exact polarizability: 132.271 -0.510 127.163 -18.905 -2.747 59.990 Approx polarizability: 99.478 -5.269 124.269 -19.026 1.583 50.907 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 --- -333.5424 -1.2502 -0.4188 -0.0125 0.9465 1.0108 Low frequencies --- 2.0963 63.4779 84.1245 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2455461 16.0779511 44.7116951 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 -- -333.5424 63.4779 84.1245 Red. masses -- 7.0653 7.4410 5.2908 Frc consts -- 0.4631 0.0177 0.0221 IR Inten -- 32.7134 1.6157 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 2 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 3 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 4 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 5 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 6 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 7 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 8 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 9 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 10 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 11 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 12 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 13 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 14 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 15 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 16 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 17 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 18 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 19 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 4 5 6 A A A Frequencies -- 115.1354 176.7647 224.0183 Red. masses -- 6.5568 8.9271 4.8680 Frc consts -- 0.0512 0.1643 0.1439 IR Inten -- 2.6438 1.3599 19.2328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 -0.15 -0.06 0.08 0.07 0.04 -0.06 -0.03 2 1 -0.25 -0.06 -0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 3 6 0.02 -0.04 0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 4 1 -0.01 -0.08 0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 5 6 0.19 -0.02 0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 6 1 0.32 -0.01 0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 7 6 0.16 -0.01 0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 8 1 0.25 0.00 0.11 0.24 0.07 0.18 0.00 0.03 0.17 9 6 0.03 0.01 -0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 10 6 -0.03 0.02 -0.13 0.03 0.15 0.10 0.07 -0.05 0.12 11 6 -0.02 0.08 -0.06 0.01 0.16 0.08 0.20 -0.03 0.31 12 1 -0.02 0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 13 1 0.08 0.12 -0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 14 6 0.04 0.03 -0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 15 1 0.02 0.08 -0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 16 1 0.06 0.00 -0.23 0.01 0.03 -0.22 -0.27 -0.22 -0.34 17 16 -0.08 -0.07 0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 18 8 -0.28 -0.01 0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 19 8 0.21 0.10 -0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 7 8 9 A A A Frequencies -- 242.6904 295.1862 304.7069 Red. masses -- 3.9087 14.1879 9.0937 Frc consts -- 0.1356 0.7284 0.4975 IR Inten -- 0.1960 60.0750 71.1935 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.05 0.16 0.02 0.00 0.04 0.01 -0.01 0.05 2 1 0.28 0.10 0.37 0.02 0.03 0.10 0.06 0.02 0.14 3 6 -0.03 -0.03 -0.12 -0.04 -0.06 -0.06 -0.01 -0.03 0.02 4 1 -0.12 -0.07 -0.25 -0.12 -0.09 -0.15 0.03 -0.01 0.07 5 6 -0.04 -0.04 -0.13 0.02 -0.04 0.03 -0.07 -0.04 -0.02 6 1 -0.14 -0.07 -0.27 0.07 -0.02 0.11 -0.12 -0.04 -0.09 7 6 0.14 0.04 0.16 0.05 -0.01 0.05 -0.01 -0.01 0.07 8 1 0.27 0.09 0.36 0.15 0.01 0.15 0.04 0.00 0.11 9 6 0.10 0.02 0.11 -0.01 0.01 -0.04 -0.06 0.02 0.03 10 6 0.09 0.02 0.09 0.04 0.04 0.02 -0.04 -0.02 -0.04 11 6 -0.04 -0.04 -0.13 0.03 0.01 -0.03 -0.08 -0.18 -0.16 12 1 -0.05 -0.07 -0.24 0.01 0.00 -0.07 -0.02 -0.27 -0.36 13 1 -0.07 -0.08 -0.11 -0.10 0.00 -0.15 -0.05 -0.33 0.09 14 6 -0.02 -0.04 -0.09 -0.09 -0.02 -0.09 0.04 0.09 -0.04 15 1 -0.07 -0.01 -0.14 0.09 0.07 0.09 -0.18 0.11 -0.26 16 1 -0.04 -0.09 -0.18 -0.20 -0.09 -0.21 0.22 0.11 0.02 17 16 -0.12 0.01 -0.01 0.21 0.09 -0.32 0.31 0.00 0.18 18 8 -0.08 0.01 -0.03 -0.27 0.22 0.48 -0.34 0.09 -0.25 19 8 0.06 0.01 0.03 -0.15 -0.34 0.22 -0.12 0.06 -0.02 10 11 12 A A A Frequencies -- 348.7831 420.3135 434.7344 Red. masses -- 2.7517 2.6372 2.5785 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2760 2.7062 9.3426 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 0.03 -0.06 -0.06 -0.10 -0.02 -0.13 2 1 0.03 -0.01 0.04 0.12 -0.10 -0.12 -0.26 -0.04 -0.27 3 6 0.02 -0.02 -0.01 0.07 0.10 0.03 0.09 -0.01 0.15 4 1 0.02 -0.02 -0.02 0.22 0.19 0.15 0.26 0.05 0.46 5 6 0.02 -0.02 -0.01 -0.04 0.07 -0.10 -0.08 -0.08 -0.10 6 1 0.02 -0.04 -0.02 -0.16 0.09 -0.26 -0.29 -0.19 -0.41 7 6 0.05 0.01 -0.01 -0.03 0.02 0.09 0.06 0.01 0.05 8 1 0.06 0.01 0.01 -0.10 0.07 0.17 0.07 -0.03 -0.02 9 6 0.05 -0.01 -0.03 0.01 -0.13 0.09 0.09 0.11 0.12 10 6 0.06 -0.01 -0.04 -0.06 -0.15 0.01 0.03 0.07 -0.03 11 6 -0.02 0.24 -0.05 -0.11 0.11 0.05 0.08 -0.02 0.02 12 1 -0.17 0.34 0.15 -0.32 0.22 0.22 0.11 -0.07 -0.12 13 1 0.12 0.43 -0.14 0.06 0.33 -0.07 0.09 -0.11 0.14 14 6 -0.10 -0.17 0.16 0.11 -0.02 -0.09 -0.10 -0.02 -0.02 15 1 -0.04 -0.44 0.24 0.01 0.21 -0.20 -0.11 -0.07 -0.03 16 1 -0.29 -0.05 0.34 0.32 -0.10 -0.21 -0.21 -0.04 -0.08 17 16 0.03 -0.01 0.02 0.02 0.00 -0.01 -0.01 0.00 -0.01 18 8 -0.09 0.02 -0.07 -0.02 0.01 0.03 -0.01 0.01 0.01 19 8 -0.03 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 448.0526 490.0956 558.0256 Red. masses -- 2.8206 4.8933 6.7870 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1104 0.6697 1.6885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.13 0.16 0.02 0.11 0.30 -0.15 2 1 -0.19 -0.09 -0.37 -0.05 0.11 -0.03 0.13 0.30 -0.09 3 6 0.00 0.01 -0.03 -0.11 0.18 0.05 0.24 -0.08 -0.14 4 1 -0.13 -0.04 -0.23 -0.16 0.07 0.18 0.10 -0.23 0.00 5 6 0.07 0.04 0.07 0.16 0.05 -0.14 0.22 -0.12 -0.12 6 1 0.09 0.07 0.10 0.16 -0.12 -0.15 0.17 0.14 -0.13 7 6 -0.09 -0.05 -0.12 0.17 0.04 -0.10 -0.02 -0.34 0.11 8 1 -0.36 -0.14 -0.46 0.10 0.08 -0.02 -0.01 -0.31 0.13 9 6 0.11 0.01 0.19 0.15 -0.10 -0.08 -0.15 0.04 0.07 10 6 0.12 0.03 0.21 -0.16 0.04 0.11 -0.14 0.07 0.05 11 6 -0.06 0.03 -0.07 -0.13 -0.12 0.13 -0.14 0.03 0.10 12 1 -0.17 0.00 -0.23 0.02 -0.21 -0.01 -0.11 0.03 0.13 13 1 -0.04 0.01 -0.02 -0.27 -0.30 0.23 -0.14 0.03 0.10 14 6 0.03 -0.02 -0.02 0.07 -0.21 0.00 -0.12 0.10 0.07 15 1 0.08 0.11 0.02 0.14 -0.40 0.09 -0.13 0.12 0.07 16 1 -0.07 -0.16 -0.26 -0.12 -0.15 0.09 -0.07 0.11 0.10 17 16 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 18 8 -0.06 0.01 -0.03 -0.03 0.01 -0.01 0.00 0.00 -0.01 19 8 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 16 17 18 A A A Frequencies -- 702.8934 711.0984 747.8095 Red. masses -- 1.1926 2.2609 1.1285 Frc consts -- 0.3472 0.6736 0.3718 IR Inten -- 23.6116 0.2219 5.8800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.00 0.01 0.01 0.01 0.00 0.01 2 1 0.01 0.00 0.00 0.32 0.15 0.53 -0.05 -0.02 -0.07 3 6 0.01 0.00 0.01 -0.04 -0.01 -0.05 0.00 0.00 0.01 4 1 0.10 0.04 0.13 0.04 0.01 0.08 -0.06 -0.03 -0.09 5 6 -0.03 -0.01 -0.02 0.02 0.01 0.04 0.01 0.00 0.01 6 1 0.05 0.04 0.10 0.12 0.04 0.18 -0.06 -0.03 -0.10 7 6 -0.01 0.00 0.01 -0.02 -0.01 -0.03 0.01 0.01 0.01 8 1 0.17 0.08 0.27 -0.13 -0.06 -0.22 -0.06 -0.03 -0.11 9 6 -0.03 -0.02 -0.05 0.12 0.05 0.17 0.03 0.02 0.04 10 6 0.02 0.01 0.04 -0.12 -0.04 -0.20 -0.03 -0.01 -0.05 11 6 0.00 0.01 0.00 0.02 0.01 0.06 -0.01 -0.05 -0.03 12 1 -0.06 -0.02 -0.11 -0.10 -0.02 -0.10 0.35 0.08 0.59 13 1 0.03 -0.01 0.06 0.28 0.02 0.30 -0.35 0.04 -0.49 14 6 0.04 0.04 0.05 0.00 -0.02 0.00 0.00 0.00 0.01 15 1 0.46 0.23 0.45 0.09 0.10 0.08 0.12 0.07 0.12 16 1 -0.36 -0.21 -0.41 -0.17 -0.17 -0.29 -0.15 -0.09 -0.18 17 16 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 18 8 -0.02 0.00 -0.03 -0.01 0.01 -0.01 -0.01 0.01 -0.01 19 8 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 812.5990 821.9237 853.9906 Red. masses -- 1.2638 5.8125 2.9232 Frc consts -- 0.4917 2.3136 1.2561 IR Inten -- 41.5071 3.1833 32.6322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 2 1 0.13 0.05 0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 3 6 -0.03 -0.01 -0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 4 1 0.27 0.12 0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 5 6 -0.03 -0.01 -0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 6 1 0.33 0.13 0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 7 6 -0.04 -0.02 -0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 8 1 0.17 0.07 0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 9 6 0.02 0.01 0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 10 6 0.03 0.01 0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 11 6 0.00 0.00 -0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 12 1 0.11 0.02 0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 13 1 -0.20 0.00 -0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 14 6 -0.01 -0.02 -0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 15 1 -0.16 -0.05 -0.15 -0.13 0.29 0.03 0.12 0.15 0.03 16 1 0.09 0.02 0.06 -0.02 0.05 -0.05 0.52 -0.14 0.02 17 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 18 8 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 19 8 0.00 0.02 0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 22 23 24 A A A Frequencies -- 894.0770 898.2611 948.7370 Red. masses -- 2.8730 1.9767 1.5131 Frc consts -- 1.3531 0.9397 0.8024 IR Inten -- 59.4211 44.0270 4.0266 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 0.01 -0.08 -0.02 2 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 0.10 -0.04 0.11 3 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 0.04 -0.02 0.02 4 1 -0.03 -0.02 -0.17 0.26 0.12 0.30 -0.03 -0.02 -0.17 5 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 0.05 0.02 0.00 6 1 0.26 0.01 0.33 -0.15 -0.08 -0.25 -0.04 -0.12 -0.15 7 6 0.02 0.05 -0.11 0.06 0.03 0.05 0.03 0.04 -0.08 8 1 0.31 0.12 0.20 -0.23 -0.10 -0.41 0.16 0.09 0.12 9 6 0.04 0.06 0.05 -0.03 0.00 -0.05 -0.02 -0.01 0.00 10 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 -0.02 0.02 0.00 11 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 -0.04 0.09 0.02 12 1 -0.03 0.02 0.30 0.09 -0.01 0.10 0.28 -0.07 -0.16 13 1 0.20 0.02 0.25 -0.10 -0.07 0.04 -0.34 -0.27 0.13 14 6 -0.05 0.06 0.00 -0.01 0.05 -0.01 -0.07 -0.04 0.09 15 1 -0.01 0.10 0.04 0.10 0.00 0.11 -0.22 0.48 -0.12 16 1 0.08 0.15 0.16 0.01 0.14 0.15 0.32 -0.21 -0.22 17 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 18 8 0.01 0.21 -0.02 0.01 0.12 -0.02 0.00 -0.01 0.00 19 8 0.02 -0.13 -0.09 0.01 -0.08 -0.05 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 958.9899 962.0415 985.2740 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9150 2.9363 2.9920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 -0.06 -0.03 -0.05 -0.06 -0.06 -0.01 -0.09 2 1 0.06 0.16 0.21 0.22 0.03 0.27 0.21 0.10 0.34 3 6 0.00 -0.01 0.02 0.04 0.04 0.05 0.08 0.03 0.13 4 1 -0.13 -0.11 0.03 -0.17 -0.03 -0.33 -0.36 -0.16 -0.51 5 6 0.02 -0.01 0.06 0.03 0.02 0.05 -0.07 -0.03 -0.11 6 1 -0.14 -0.19 -0.22 -0.19 0.03 -0.25 0.27 0.09 0.41 7 6 0.00 0.03 -0.08 -0.10 -0.07 -0.06 0.05 0.02 0.06 8 1 0.23 0.09 0.17 0.25 0.10 0.49 -0.16 -0.07 -0.25 9 6 -0.02 0.00 0.00 0.04 0.02 0.03 -0.01 -0.01 -0.02 10 6 0.03 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 0.02 11 6 0.03 -0.12 -0.02 0.00 0.02 0.01 0.01 -0.01 0.00 12 1 -0.39 0.10 0.21 0.10 -0.02 -0.04 -0.07 0.01 -0.02 13 1 0.37 0.34 -0.22 -0.13 -0.08 0.00 -0.01 0.04 -0.08 14 6 -0.03 -0.03 0.05 0.04 0.03 -0.07 -0.01 0.00 0.01 15 1 -0.14 0.24 -0.09 0.10 -0.36 0.03 0.00 0.05 0.01 16 1 0.19 -0.11 -0.11 -0.22 0.16 0.17 0.03 -0.01 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 19 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1037.4669 1054.7869 1106.1939 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2947 IR Inten -- 112.2605 6.1916 5.1999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 2 1 0.07 0.00 0.07 0.00 0.00 0.01 0.50 -0.15 -0.30 3 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 4 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 5 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 -0.11 0.09 6 1 0.01 -0.01 0.01 0.01 -0.04 -0.01 -0.03 -0.32 0.11 7 6 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.06 0.01 8 1 0.02 0.01 0.00 0.04 0.02 0.02 0.46 -0.25 -0.25 9 6 0.00 0.00 0.00 0.02 0.01 0.04 0.02 0.02 -0.02 10 6 0.03 0.01 0.04 0.00 0.00 -0.01 0.01 -0.04 0.00 11 6 -0.09 -0.01 -0.08 0.01 -0.01 0.02 0.00 0.02 0.00 12 1 0.39 0.06 0.52 -0.08 0.00 -0.05 0.05 -0.02 -0.04 13 1 0.46 -0.05 0.56 -0.05 0.01 -0.08 -0.05 -0.03 0.00 14 6 0.00 0.02 0.00 -0.09 -0.03 -0.08 -0.01 -0.01 0.01 15 1 0.02 0.01 0.03 0.50 0.29 0.47 -0.02 0.05 0.00 16 1 0.01 0.03 0.03 0.43 0.23 0.41 0.05 -0.02 -0.02 17 16 0.00 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 18 8 -0.02 -0.07 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 19 8 -0.01 0.04 0.03 -0.01 0.04 0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1167.2155 1185.7577 1194.5093 Red. masses -- 1.3588 13.5007 1.0618 Frc consts -- 1.0907 11.1840 0.8926 IR Inten -- 6.2896 185.3740 2.8635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 2 1 -0.28 0.06 0.16 -0.05 0.03 0.07 0.24 -0.12 -0.12 3 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 4 1 0.31 0.38 -0.31 0.06 0.08 -0.05 -0.34 -0.41 0.34 5 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 1 -0.13 0.54 -0.06 -0.07 0.31 -0.04 -0.14 0.62 -0.08 7 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 8 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 9 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 10 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 11 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 12 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 13 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 14 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 15 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 16 1 0.16 -0.09 -0.07 0.16 0.01 0.11 0.03 -0.01 -0.01 17 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 18 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 19 8 0.00 0.02 0.01 0.10 -0.45 -0.35 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1272.7776 1307.3433 1322.7584 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4719 20.4041 25.6485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 -0.01 0.04 0.00 2 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 -0.08 0.06 0.04 3 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 -0.01 0.02 0.00 4 1 0.05 0.04 -0.04 0.14 0.15 -0.13 0.05 0.10 -0.06 5 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 -0.01 -0.05 0.02 6 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 -0.07 0.20 -0.01 7 6 0.00 -0.03 0.01 0.04 0.02 -0.03 0.03 -0.01 -0.02 8 1 -0.54 0.19 0.31 0.08 0.00 -0.05 -0.20 0.07 0.11 9 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 0.04 -0.03 -0.02 10 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 0.03 -0.06 -0.01 11 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 0.02 0.01 -0.01 12 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 -0.14 0.08 0.10 13 1 0.09 0.11 -0.05 0.30 0.44 -0.26 -0.13 -0.20 0.10 14 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 0.02 -0.02 0.00 15 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 -0.12 0.58 -0.16 16 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 -0.47 0.22 0.32 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.2566 1382.5787 1446.7099 Red. masses -- 1.8925 1.9371 6.5334 Frc consts -- 2.0601 2.1816 8.0566 IR Inten -- 5.7071 10.9802 22.7830 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.16 -0.18 -0.06 2 1 -0.20 0.04 0.12 -0.42 0.20 0.22 -0.05 -0.02 0.04 3 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 4 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 5 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 6 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 7 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 8 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 9 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 10 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 11 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 12 1 0.14 -0.11 -0.10 0.23 -0.15 -0.15 -0.23 0.12 0.10 13 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 14 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 15 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 16 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1575.2291 1650.1199 1661.8569 Red. masses -- 8.4141 9.6652 9.8384 Frc consts -- 12.3012 15.5057 16.0089 IR Inten -- 116.1847 76.1496 9.7732 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.01 -0.10 0.06 0.05 -0.06 0.31 0.07 -0.22 2 1 -0.21 0.13 0.09 0.11 0.01 -0.06 0.05 0.15 -0.07 3 6 -0.09 -0.02 0.06 -0.14 -0.04 0.10 -0.31 -0.18 0.25 4 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 -0.18 0.03 0.11 5 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 -0.21 0.40 0.03 6 1 -0.07 0.08 0.01 0.00 0.11 -0.04 -0.17 0.10 0.09 7 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 0.24 -0.29 -0.08 8 1 -0.19 0.03 0.11 -0.07 0.03 0.03 0.03 -0.19 0.05 9 6 -0.21 0.38 0.00 -0.35 0.30 0.11 0.15 -0.18 -0.03 10 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 0.08 0.02 -0.04 11 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 -0.08 -0.01 0.05 12 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 -0.04 0.00 13 1 0.16 -0.15 0.15 -0.15 0.15 0.03 -0.05 0.04 0.02 14 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 -0.14 0.16 0.04 15 1 0.21 0.06 0.01 0.18 0.04 -0.10 -0.11 -0.02 0.07 16 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 0.01 0.08 -0.06 17 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.5537 2708.0756 2717.0913 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0524 4.7361 4.7625 IR Inten -- 37.1669 39.7850 50.7811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 2 1 0.04 -0.18 0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 3 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 0.02 0.00 5 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.08 -0.22 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 7 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.10 -0.13 0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 9 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 11 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 12 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 13 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.44 0.52 0.42 14 6 0.01 -0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 15 1 0.01 -0.01 0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 16 1 -0.01 -0.02 0.01 0.01 0.53 -0.29 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2742 2747.3621 2756.1444 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8704 53.2097 80.6386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 2 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 3 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 4 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 5 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 6 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 7 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 8 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 12 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 13 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 16 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.7875 2765.5198 2775.8999 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7551 4.8364 4.7822 IR Inten -- 212.2932 203.1493 125.3428 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 2 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 0.03 0.15 -0.06 3 6 0.01 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 4 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 -0.08 0.09 0.03 5 6 0.02 0.00 -0.01 -0.05 0.00 0.03 0.01 0.00 -0.01 6 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 -0.10 -0.01 0.07 7 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 8 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 -0.01 -0.08 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.04 12 1 0.02 0.08 -0.03 0.05 0.21 -0.07 0.17 0.70 -0.23 13 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 0.29 -0.39 -0.27 14 6 0.03 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 15 1 -0.38 0.01 0.40 -0.15 0.00 0.15 0.09 0.00 -0.10 16 1 0.04 0.61 -0.36 0.02 0.24 -0.14 -0.01 -0.15 0.09 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.799922226.170052620.03523 X 0.99948 -0.01443 -0.02897 Y 0.01346 0.99936 -0.03327 Z 0.02943 0.03287 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): 1.65755 0.81069 0.68882 1 imaginary frequencies ignored. Zero-point vibrational energy 346558.6 (Joules/Mol) 82.82949 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.33 121.04 165.65 254.32 322.31 (Kelvin) 349.18 424.71 438.40 501.82 604.74 625.49 644.65 705.14 802.87 1011.31 1023.11 1075.93 1169.15 1182.56 1228.70 1286.38 1292.40 1365.02 1379.77 1384.16 1417.59 1492.68 1517.60 1591.56 1679.36 1706.04 1718.63 1831.24 1880.97 1903.15 1955.66 1989.22 2081.49 2266.40 2374.15 2391.04 2497.07 3896.31 3909.28 3948.39 3952.84 3965.47 3973.59 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= 0.095967 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 99.274 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 27.779 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 0.721462D-44 -44.141787 -101.640220 Total V=0 0.373750D+17 16.572581 38.159777 Vib (Bot) 0.934213D-58 -58.029554 -133.617986 Vib (Bot) 1 0.325179D+01 0.512123 1.179206 Vib (Bot) 2 0.244648D+01 0.388542 0.894650 Vib (Bot) 3 0.177689D+01 0.249661 0.574866 Vib (Bot) 4 0.113752D+01 0.055959 0.128849 Vib (Bot) 5 0.881481D+00 -0.054787 -0.126151 Vib (Bot) 6 0.806951D+00 -0.093153 -0.214492 Vib (Bot) 7 0.645995D+00 -0.189771 -0.436963 Vib (Bot) 8 0.622467D+00 -0.205884 -0.474065 Vib (Bot) 9 0.529398D+00 -0.276218 -0.636015 Vib (Bot) 10 0.417658D+00 -0.379179 -0.873092 Vib (Bot) 11 0.399309D+00 -0.398691 -0.918020 Vib (Bot) 12 0.383344D+00 -0.416412 -0.958824 Vib (Bot) 13 0.338285D+00 -0.470717 -1.083865 Vib (Bot) 14 0.279057D+00 -0.554306 -1.276338 Vib (V=0) 0.483964D+03 2.684813 6.182011 Vib (V=0) 1 0.379001D+01 0.578640 1.332368 Vib (V=0) 2 0.299705D+01 0.476694 1.097629 Vib (V=0) 3 0.234590D+01 0.370309 0.852669 Vib (V=0) 4 0.174256D+01 0.241187 0.555354 Vib (V=0) 5 0.151341D+01 0.179958 0.414369 Vib (V=0) 6 0.144930D+01 0.161158 0.371081 Vib (V=0) 7 0.131689D+01 0.119550 0.275273 Vib (V=0) 8 0.129841D+01 0.113413 0.261144 Vib (V=0) 9 0.122819D+01 0.089266 0.205542 Vib (V=0) 10 0.115149D+01 0.061260 0.141056 Vib (V=0) 11 0.113988D+01 0.056859 0.130924 Vib (V=0) 12 0.113004D+01 0.053094 0.122254 Vib (V=0) 13 0.110369D+01 0.042846 0.098656 Vib (V=0) 14 0.107260D+01 0.030439 0.070087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902097D+06 5.955253 13.712477 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001612 0.000000902 0.000000933 2 1 -0.000000120 0.000000074 -0.000000339 3 6 0.000000926 0.000001714 -0.000000776 4 1 0.000000095 -0.000000056 -0.000000053 5 6 0.000000564 -0.000002402 0.000000117 6 1 -0.000000051 -0.000000054 -0.000000017 7 6 -0.000002401 0.000001052 0.000002035 8 1 -0.000000003 0.000000017 -0.000000050 9 6 0.000003348 -0.000014989 -0.000001015 10 6 -0.000010286 0.000006076 -0.000002323 11 6 0.000006837 0.000001783 -0.000001880 12 1 0.000000875 0.000000509 0.000000404 13 1 0.000000456 0.000000364 -0.000002301 14 6 -0.000002238 0.000007188 -0.000000439 15 1 -0.000001262 0.000000470 0.000003775 16 1 0.000000762 0.000000174 0.000000211 17 16 0.000002791 0.000001392 -0.000001441 18 8 -0.000000161 -0.000005141 0.000002065 19 8 0.000001480 0.000000926 0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014989 RMS 0.000003222 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010100 RMS 0.000001903 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 --- -0.02332 0.00302 0.00603 0.00838 0.01068 Eigenvalues --- 0.01305 0.01409 0.01567 0.01893 0.02007 Eigenvalues --- 0.02047 0.02275 0.02318 0.02726 0.02926 Eigenvalues --- 0.03033 0.03086 0.04085 0.04552 0.05107 Eigenvalues --- 0.05436 0.05721 0.06583 0.08494 0.10332 Eigenvalues --- 0.10932 0.10986 0.11104 0.11193 0.13821 Eigenvalues --- 0.14791 0.14999 0.16423 0.23648 0.26026 Eigenvalues --- 0.26167 0.26245 0.27147 0.27331 0.27780 Eigenvalues --- 0.28033 0.32123 0.36526 0.39519 0.41757 Eigenvalues --- 0.44319 0.51167 0.60582 0.63249 0.64200 Eigenvalues --- 0.70896 Eigenvectors required to have negative eigenvalues: R18 R15 D28 D25 D35 1 -0.68406 -0.46318 0.27727 0.24324 -0.19424 R19 D32 A24 R20 R11 1 -0.15232 -0.14779 0.10213 0.09713 0.07754 Angle between quadratic step and forces= 72.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009906 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R2 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R3 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R4 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R5 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R6 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R7 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R8 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R9 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R10 2.75965 -0.00001 0.00000 -0.00002 -0.00002 2.75963 R11 2.58597 0.00001 0.00000 0.00001 0.00001 2.58598 R12 2.59702 -0.00001 0.00000 -0.00001 -0.00001 2.59701 R13 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R14 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R15 4.39540 0.00000 0.00000 -0.00004 -0.00004 4.39536 R16 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 3.97408 0.00000 0.00000 0.00005 0.00005 3.97413 R19 4.08142 0.00000 0.00000 0.00010 0.00010 4.08153 R20 2.74355 0.00000 0.00000 0.00000 0.00000 2.74355 R21 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A2 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A3 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A4 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A5 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A6 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A7 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A8 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A9 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A10 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A11 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A12 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 A13 2.06086 0.00000 0.00000 0.00001 0.00001 2.06087 A14 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A15 2.11245 0.00000 0.00000 0.00000 0.00000 2.11244 A16 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A17 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A18 2.12207 0.00000 0.00000 0.00001 0.00001 2.12208 A19 2.11785 0.00000 0.00000 0.00001 0.00001 2.11786 A20 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A21 1.66527 0.00000 0.00000 -0.00009 -0.00009 1.66519 A22 1.96300 0.00000 0.00000 0.00001 0.00001 1.96300 A23 1.81880 0.00000 0.00000 0.00005 0.00005 1.81885 A24 1.55016 0.00000 0.00000 0.00002 0.00002 1.55018 A25 2.16417 0.00000 0.00000 -0.00001 -0.00001 2.16416 A26 2.13293 0.00000 0.00000 0.00000 0.00000 2.13293 A27 1.70435 0.00000 0.00000 -0.00007 -0.00007 1.70428 A28 1.97858 0.00000 0.00000 0.00001 0.00001 1.97860 A29 1.74814 0.00000 0.00000 0.00004 0.00004 1.74819 A30 1.67789 0.00000 0.00000 -0.00004 -0.00004 1.67785 A31 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 A32 2.27717 0.00000 0.00000 -0.00002 -0.00002 2.27715 A33 2.11816 0.00000 0.00000 0.00001 0.00001 2.11817 A34 1.98690 0.00000 0.00000 0.00007 0.00007 1.98698 D1 -0.00779 0.00000 0.00000 -0.00001 -0.00001 -0.00780 D2 3.12841 0.00000 0.00000 -0.00001 -0.00001 3.12840 D3 3.13226 0.00000 0.00000 0.00001 0.00001 3.13227 D4 -0.01472 0.00000 0.00000 0.00000 0.00000 -0.01472 D5 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.14000 D6 -0.12163 0.00000 0.00000 0.00002 0.00002 -0.12161 D7 0.00308 0.00000 0.00000 -0.00002 -0.00002 0.00306 D8 3.02144 0.00000 0.00000 0.00001 0.00001 3.02145 D9 -3.13267 0.00000 0.00000 0.00001 0.00001 -3.13267 D10 0.00154 0.00000 0.00000 0.00001 0.00001 0.00155 D11 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D12 3.13794 0.00000 0.00000 0.00000 0.00000 3.13795 D13 -3.12942 0.00000 0.00000 0.00000 0.00000 -3.12942 D14 0.02336 0.00000 0.00000 0.00000 0.00000 0.02336 D15 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D16 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D17 -0.03411 0.00000 0.00000 -0.00002 -0.00002 -0.03413 D18 -3.05279 0.00000 0.00000 -0.00005 -0.00005 -3.05284 D19 3.11819 0.00000 0.00000 -0.00002 -0.00002 3.11818 D20 0.09951 0.00000 0.00000 -0.00005 -0.00005 0.09946 D21 0.02039 0.00000 0.00000 0.00002 0.00002 0.02041 D22 -2.99649 0.00000 0.00000 0.00000 0.00000 -2.99649 D23 3.03839 0.00000 0.00000 0.00006 0.00006 3.03844 D24 0.02151 0.00000 0.00000 0.00003 0.00003 0.02154 D25 -2.89224 0.00000 0.00000 0.00001 0.00001 -2.89224 D26 0.10916 0.00000 0.00000 0.00001 0.00001 0.10917 D27 1.97941 0.00000 0.00000 0.00002 0.00002 1.97943 D28 0.37593 0.00000 0.00000 -0.00003 -0.00003 0.37590 D29 -2.90585 0.00000 0.00000 -0.00003 -0.00003 -2.90588 D30 -1.03559 0.00000 0.00000 -0.00002 -0.00002 -1.03562 D31 0.04711 0.00000 0.00000 0.00005 0.00005 0.04716 D32 2.79854 0.00000 0.00000 0.00008 0.00008 2.79862 D33 -1.87744 0.00000 0.00000 0.00005 0.00005 -1.87739 D34 3.06045 0.00000 0.00000 0.00008 0.00008 3.06052 D35 -0.47131 0.00000 0.00000 0.00011 0.00011 -0.47120 D36 1.13590 0.00000 0.00000 0.00007 0.00007 1.13598 D37 -1.11020 0.00000 0.00000 -0.00016 -0.00016 -1.11036 D38 1.24478 0.00000 0.00000 -0.00020 -0.00020 1.24458 D39 3.00419 0.00000 0.00000 -0.00015 -0.00015 3.00404 D40 -0.92402 0.00000 0.00000 -0.00019 -0.00019 -0.92421 D41 1.03369 0.00000 0.00000 -0.00017 -0.00017 1.03352 D42 -2.89451 0.00000 0.00000 -0.00021 -0.00021 -2.89472 D43 0.69741 0.00000 0.00000 -0.00013 -0.00013 0.69728 D44 2.87524 0.00000 0.00000 -0.00014 -0.00014 2.87509 D45 0.24544 0.00000 0.00000 0.00018 0.00018 0.24561 D46 -0.31751 0.00000 0.00000 0.00015 0.00015 -0.31735 D47 -1.78178 0.00000 0.00000 0.00023 0.00023 -1.78155 D48 -2.34472 0.00000 0.00000 0.00021 0.00021 -2.34451 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000748 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-2.027830D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(1,3) 1.354 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4606 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0901 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4486 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0878 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3536 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0904 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4597 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4603 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3684 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3743 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0827 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,17) 2.3259 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0845 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,18) 2.103 -DE/DX = 0.0 ! ! R19 R(15,18) 2.1598 -DE/DX = 0.0 ! ! R20 R(17,18) 1.4518 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.3609 -DE/DX = 0.0 ! ! A2 A(2,1,10) 117.0386 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.6004 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.5222 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.815 -DE/DX = 0.0 ! ! A6 A(4,3,5) 117.6621 -DE/DX = 0.0 ! ! A7 A(3,5,6) 117.8898 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.2223 -DE/DX = 0.0 ! ! A9 A(6,5,7) 121.8865 -DE/DX = 0.0 ! ! A10 A(5,7,8) 121.35 -DE/DX = 0.0 ! ! A11 A(5,7,9) 121.6832 -DE/DX = 0.0 ! ! A12 A(8,7,9) 116.9639 -DE/DX = 0.0 ! ! A13 A(7,9,10) 118.0784 -DE/DX = 0.0 ! ! A14 A(7,9,14) 120.5031 -DE/DX = 0.0 ! ! A15 A(10,9,14) 121.0342 -DE/DX = 0.0 ! ! A16 A(1,10,9) 117.5739 -DE/DX = 0.0 ! ! A17 A(1,10,11) 120.4498 -DE/DX = 0.0 ! ! A18 A(9,10,11) 121.5858 -DE/DX = 0.0 ! ! A19 A(10,11,12) 121.344 -DE/DX = 0.0 ! ! A20 A(10,11,13) 122.7959 -DE/DX = 0.0 ! ! A21 A(10,11,17) 95.4132 -DE/DX = 0.0 ! ! A22 A(12,11,13) 112.4714 -DE/DX = 0.0 ! ! A23 A(12,11,17) 104.2095 -DE/DX = 0.0 ! ! A24 A(13,11,17) 88.8178 -DE/DX = 0.0 ! ! A25 A(9,14,15) 123.9976 -DE/DX = 0.0 ! ! A26 A(9,14,16) 122.2077 -DE/DX = 0.0 ! ! A27 A(9,14,18) 97.6519 -DE/DX = 0.0 ! ! A28 A(15,14,16) 113.3645 -DE/DX = 0.0 ! ! A29 A(16,14,18) 100.1612 -DE/DX = 0.0 ! ! A30 A(11,17,18) 96.1361 -DE/DX = 0.0 ! ! A31 A(11,17,19) 105.3061 -DE/DX = 0.0 ! ! A32 A(18,17,19) 130.4721 -DE/DX = 0.0 ! ! A33 A(14,18,17) 121.3615 -DE/DX = 0.0 ! ! A34 A(15,18,17) 113.8412 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.4461 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.2449 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 179.4654 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -0.8435 -DE/DX = 0.0 ! ! D5 D(2,1,10,9) -179.9085 -DE/DX = 0.0 ! ! D6 D(2,1,10,11) -6.9689 -DE/DX = 0.0 ! ! D7 D(3,1,10,9) 0.1763 -DE/DX = 0.0 ! ! D8 D(3,1,10,11) 173.1159 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -179.489 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) 0.0883 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 0.2136 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 179.7909 -DE/DX = 0.0 ! ! D13 D(3,5,7,8) -179.3025 -DE/DX = 0.0 ! ! D14 D(3,5,7,9) 1.3382 -DE/DX = 0.0 ! ! D15 D(6,5,7,8) 0.2575 -DE/DX = 0.0 ! ! D16 D(6,5,7,9) -179.1018 -DE/DX = 0.0 ! ! D17 D(5,7,9,10) -1.9546 -DE/DX = 0.0 ! ! D18 D(5,7,9,14) -174.9121 -DE/DX = 0.0 ! ! D19 D(8,7,9,10) 178.6594 -DE/DX = 0.0 ! ! D20 D(8,7,9,14) 5.7018 -DE/DX = 0.0 ! ! D21 D(7,9,10,1) 1.1682 -DE/DX = 0.0 ! ! D22 D(7,9,10,11) -171.6862 -DE/DX = 0.0 ! ! D23 D(14,9,10,1) 174.0866 -DE/DX = 0.0 ! ! D24 D(14,9,10,11) 1.2322 -DE/DX = 0.0 ! ! D25 D(7,9,14,15) -165.7134 -DE/DX = 0.0 ! ! D26 D(7,9,14,16) 6.2542 -DE/DX = 0.0 ! ! D27 D(7,9,14,18) 113.4121 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 21.5392 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -166.4932 -DE/DX = 0.0 ! ! D30 D(10,9,14,18) -59.3352 -DE/DX = 0.0 ! ! D31 D(1,10,11,12) 2.699 -DE/DX = 0.0 ! ! D32 D(1,10,11,13) 160.3445 -DE/DX = 0.0 ! ! D33 D(1,10,11,17) -107.5692 -DE/DX = 0.0 ! ! D34 D(9,10,11,12) 175.3506 -DE/DX = 0.0 ! ! D35 D(9,10,11,13) -27.0039 -DE/DX = 0.0 ! ! D36 D(9,10,11,17) 65.0824 -DE/DX = 0.0 ! ! D37 D(10,11,17,18) -63.6097 -DE/DX = 0.0 ! ! D38 D(10,11,17,19) 71.3207 -DE/DX = 0.0 ! ! D39 D(12,11,17,18) 172.1273 -DE/DX = 0.0 ! ! D40 D(12,11,17,19) -52.9422 -DE/DX = 0.0 ! ! D41 D(13,11,17,18) 59.2261 -DE/DX = 0.0 ! ! D42 D(13,11,17,19) -165.8434 -DE/DX = 0.0 ! ! D43 D(9,14,18,17) 39.9588 -DE/DX = 0.0 ! ! D44 D(16,14,18,17) 164.7389 -DE/DX = 0.0 ! ! D45 D(11,17,18,14) 14.0625 -DE/DX = 0.0 ! ! D46 D(11,17,18,15) -18.1918 -DE/DX = 0.0 ! ! D47 D(19,17,18,14) -102.0883 -DE/DX = 0.0 ! ! 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R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 17:54:26 2018.