Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1144. 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 16-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investiga tion\option 1 towards rest of molecule TS opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.60884 -0.07823 -0.4577 O -2.16727 1.22789 -0.55031 O -0.71724 -0.81291 -1.31748 C 0.64074 0.85863 0.70514 C 1.46524 0.20045 -0.34236 H -1.00296 0.48036 2.11142 C -0.32726 -0.01842 1.40898 C 1.31757 -1.26585 -0.45949 C 0.73845 -2.01257 0.52224 C -0.09674 -1.36652 1.49709 H 1.78721 -1.73521 -1.32508 H 0.78828 -3.09853 0.51647 H -0.63021 -1.98784 2.21606 C 2.30829 0.86856 -1.14467 H 2.9015 0.3919 -1.91183 H 2.45858 1.93778 -1.0972 C 0.76645 2.15081 1.04229 H 0.162 2.63061 1.79856 H 1.47676 2.82224 0.58173 Add virtual bond connecting atoms C7 and S1 Dist= 4.28D+00. Add virtual bond connecting atoms C8 and O3 Dist= 4.26D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4235 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4401 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.2651 calculate D2E/DX2 analytically ! ! R4 R(3,8) 2.2543 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4867 calculate D2E/DX2 analytically ! ! R6 R(4,7) 1.4838 calculate D2E/DX2 analytically ! ! R7 R(4,17) 1.3413 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.4784 calculate D2E/DX2 analytically ! ! R9 R(5,14) 1.3419 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0949 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3705 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.3626 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.0909 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.4371 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.0871 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0808 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0805 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0805 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 132.231 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 104.5574 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 98.9277 calculate D2E/DX2 analytically ! ! A4 A(1,3,8) 115.7291 calculate D2E/DX2 analytically ! ! A5 A(5,4,7) 115.7432 calculate D2E/DX2 analytically ! ! A6 A(5,4,17) 123.4777 calculate D2E/DX2 analytically ! ! A7 A(7,4,17) 120.7528 calculate D2E/DX2 analytically ! ! A8 A(4,5,8) 116.0736 calculate D2E/DX2 analytically ! ! A9 A(4,5,14) 123.3154 calculate D2E/DX2 analytically ! ! A10 A(8,5,14) 120.61 calculate D2E/DX2 analytically ! ! A11 A(1,7,4) 89.6449 calculate D2E/DX2 analytically ! ! A12 A(1,7,6) 101.0444 calculate D2E/DX2 analytically ! ! A13 A(1,7,10) 97.0177 calculate D2E/DX2 analytically ! ! A14 A(4,7,6) 115.9552 calculate D2E/DX2 analytically ! ! A15 A(4,7,10) 120.1448 calculate D2E/DX2 analytically ! ! A16 A(6,7,10) 120.7086 calculate D2E/DX2 analytically ! ! A17 A(3,8,5) 85.4711 calculate D2E/DX2 analytically ! ! A18 A(3,8,9) 90.04 calculate D2E/DX2 analytically ! ! A19 A(3,8,11) 99.9649 calculate D2E/DX2 analytically ! ! A20 A(5,8,9) 121.9315 calculate D2E/DX2 analytically ! ! A21 A(5,8,11) 116.5251 calculate D2E/DX2 analytically ! ! A22 A(9,8,11) 121.2544 calculate D2E/DX2 analytically ! ! A23 A(8,9,10) 119.2984 calculate D2E/DX2 analytically ! ! A24 A(8,9,12) 121.6087 calculate D2E/DX2 analytically ! ! A25 A(10,9,12) 118.6407 calculate D2E/DX2 analytically ! ! A26 A(7,10,9) 119.759 calculate D2E/DX2 analytically ! ! A27 A(7,10,13) 121.3924 calculate D2E/DX2 analytically ! ! A28 A(9,10,13) 118.4072 calculate D2E/DX2 analytically ! ! A29 A(5,14,15) 123.3484 calculate D2E/DX2 analytically ! ! A30 A(5,14,16) 123.6173 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 113.0324 calculate D2E/DX2 analytically ! ! A32 A(4,17,18) 123.4543 calculate D2E/DX2 analytically ! ! A33 A(4,17,19) 123.5799 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.9643 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,8) 114.0127 calculate D2E/DX2 analytically ! ! D2 D(7,1,3,8) -5.0797 calculate D2E/DX2 analytically ! ! D3 D(2,1,7,4) -70.9617 calculate D2E/DX2 analytically ! ! D4 D(2,1,7,6) 45.4441 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,10) 168.6921 calculate D2E/DX2 analytically ! ! D6 D(3,1,7,4) 67.0881 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,6) -176.5062 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,10) -53.2582 calculate D2E/DX2 analytically ! ! D9 D(1,3,8,5) -59.3981 calculate D2E/DX2 analytically ! ! D10 D(1,3,8,9) 62.6416 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,11) -175.5615 calculate D2E/DX2 analytically ! ! D12 D(7,4,5,8) -5.927 calculate D2E/DX2 analytically ! ! D13 D(7,4,5,14) 174.4368 calculate D2E/DX2 analytically ! ! D14 D(17,4,5,8) 172.2179 calculate D2E/DX2 analytically ! ! D15 D(17,4,5,14) -7.4183 calculate D2E/DX2 analytically ! ! D16 D(5,4,7,1) -72.1653 calculate D2E/DX2 analytically ! ! D17 D(5,4,7,6) -174.2904 calculate D2E/DX2 analytically ! ! D18 D(5,4,7,10) 25.7488 calculate D2E/DX2 analytically ! ! D19 D(17,4,7,1) 109.6352 calculate D2E/DX2 analytically ! ! D20 D(17,4,7,6) 7.5102 calculate D2E/DX2 analytically ! ! D21 D(17,4,7,10) -152.4507 calculate D2E/DX2 analytically ! ! D22 D(5,4,17,18) 179.5313 calculate D2E/DX2 analytically ! ! D23 D(5,4,17,19) 0.0004 calculate D2E/DX2 analytically ! ! D24 D(7,4,17,18) -2.4131 calculate D2E/DX2 analytically ! ! D25 D(7,4,17,19) 178.056 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,3) 71.3277 calculate D2E/DX2 analytically ! ! D27 D(4,5,8,9) -15.8901 calculate D2E/DX2 analytically ! ! D28 D(4,5,8,11) 170.2139 calculate D2E/DX2 analytically ! ! D29 D(14,5,8,3) -109.0255 calculate D2E/DX2 analytically ! ! D30 D(14,5,8,9) 163.7567 calculate D2E/DX2 analytically ! ! D31 D(14,5,8,11) -10.1393 calculate D2E/DX2 analytically ! ! D32 D(4,5,14,15) -179.4577 calculate D2E/DX2 analytically ! ! D33 D(4,5,14,16) 0.0043 calculate D2E/DX2 analytically ! ! D34 D(8,5,14,15) 0.922 calculate D2E/DX2 analytically ! ! D35 D(8,5,14,16) -179.616 calculate D2E/DX2 analytically ! ! D36 D(1,7,10,9) 69.4303 calculate D2E/DX2 analytically ! ! D37 D(1,7,10,13) -102.8239 calculate D2E/DX2 analytically ! ! D38 D(4,7,10,9) -24.2543 calculate D2E/DX2 analytically ! ! D39 D(4,7,10,13) 163.4914 calculate D2E/DX2 analytically ! ! D40 D(6,7,10,9) 176.7445 calculate D2E/DX2 analytically ! ! D41 D(6,7,10,13) 4.4903 calculate D2E/DX2 analytically ! ! D42 D(3,8,9,10) -65.83 calculate D2E/DX2 analytically ! ! D43 D(3,8,9,12) 106.3471 calculate D2E/DX2 analytically ! ! D44 D(5,8,9,10) 18.8564 calculate D2E/DX2 analytically ! ! D45 D(5,8,9,12) -168.9665 calculate D2E/DX2 analytically ! ! D46 D(11,8,9,10) -167.5334 calculate D2E/DX2 analytically ! ! D47 D(11,8,9,12) 4.6437 calculate D2E/DX2 analytically ! ! D48 D(8,9,10,7) 1.6261 calculate D2E/DX2 analytically ! ! D49 D(8,9,10,13) 174.1103 calculate D2E/DX2 analytically ! ! D50 D(12,9,10,7) -170.7841 calculate D2E/DX2 analytically ! ! D51 D(12,9,10,13) 1.7001 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 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 16 0 -1.608840 -0.078229 -0.457700 2 8 0 -2.167273 1.227885 -0.550310 3 8 0 -0.717243 -0.812906 -1.317475 4 6 0 0.640741 0.858634 0.705139 5 6 0 1.465243 0.200452 -0.342357 6 1 0 -1.002964 0.480357 2.111419 7 6 0 -0.327261 -0.018423 1.408983 8 6 0 1.317565 -1.265846 -0.459485 9 6 0 0.738448 -2.012574 0.522242 10 6 0 -0.096736 -1.366523 1.497085 11 1 0 1.787208 -1.735206 -1.325076 12 1 0 0.788279 -3.098533 0.516472 13 1 0 -0.630206 -1.987835 2.216056 14 6 0 2.308290 0.868560 -1.144669 15 1 0 2.901501 0.391896 -1.911826 16 1 0 2.458578 1.937777 -1.097197 17 6 0 0.766446 2.150810 1.042286 18 1 0 0.162000 2.630609 1.798557 19 1 0 1.476761 2.822235 0.581728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.423502 0.000000 3 O 1.440107 2.618388 0.000000 4 C 2.700097 3.097974 2.954511 0.000000 5 C 3.088843 3.780745 2.596343 1.486693 0.000000 6 H 2.698050 2.999869 3.675796 2.196015 3.491620 7 C 2.265067 2.962728 2.866507 1.483797 2.515585 8 C 3.158209 4.286145 2.254273 2.515523 1.478363 9 C 3.195581 4.482651 2.634919 2.878686 2.484602 10 C 2.786996 3.899988 2.934837 2.474343 2.877279 11 H 3.876991 5.001809 2.668889 3.487716 2.194577 12 H 3.977113 5.347074 3.294548 3.964408 3.475510 13 H 3.428307 4.511786 3.724765 3.464183 3.965474 14 C 4.088061 4.529133 3.465695 2.490504 1.341939 15 H 4.762213 5.314609 3.860066 3.489611 2.136053 16 H 4.584444 4.711850 4.207210 2.778038 2.138877 17 C 3.586162 3.463360 4.068589 1.341338 2.491877 18 H 3.945171 3.593094 4.726576 2.136504 3.491077 19 H 4.360509 4.135510 4.651331 2.137730 2.779894 6 7 8 9 10 6 H 0.000000 7 C 1.094885 0.000000 8 C 3.878611 2.784365 0.000000 9 C 3.431137 2.428721 1.362632 0.000000 10 C 2.147003 1.370503 2.416309 1.437092 0.000000 11 H 4.950078 3.859197 1.090922 2.142292 3.413175 12 H 4.308232 3.395303 2.142750 1.087117 2.178236 13 H 2.498373 2.149820 3.387270 2.177804 1.089742 14 C 4.660173 3.775448 2.450857 3.680208 4.214097 15 H 5.607065 4.649843 2.714085 4.047834 4.868484 16 H 4.939794 4.227121 3.460027 4.602902 4.917146 17 C 2.657870 2.456875 3.772610 4.195831 3.650145 18 H 2.465483 2.721859 4.649349 4.849786 4.016826 19 H 3.738099 3.465283 4.221596 4.891219 4.567216 11 12 13 14 15 11 H 0.000000 12 H 2.499564 0.000000 13 H 4.295035 2.476759 0.000000 14 C 2.661517 4.561540 5.299832 0.000000 15 H 2.471940 4.748203 5.930892 1.080573 0.000000 16 H 3.740785 5.546012 5.994052 1.080771 1.802651 17 C 4.663419 5.275657 4.522914 2.967191 4.047100 18 H 5.608808 5.904154 4.704458 4.046475 5.126758 19 H 4.950005 5.961020 5.499737 2.736555 3.762213 16 17 18 19 16 H 0.000000 17 C 2.736070 0.000000 18 H 3.760276 1.080513 0.000000 19 H 2.136591 1.080496 1.801663 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 16 0 -1.608840 -0.078230 -0.457700 2 8 0 -2.167273 1.227884 -0.550310 3 8 0 -0.717243 -0.812906 -1.317475 4 6 0 0.640741 0.858634 0.705139 5 6 0 1.465243 0.200452 -0.342357 6 1 0 -1.002964 0.480357 2.111419 7 6 0 -0.327261 -0.018423 1.408983 8 6 0 1.317565 -1.265846 -0.459485 9 6 0 0.738449 -2.012574 0.522242 10 6 0 -0.096736 -1.366523 1.497085 11 1 0 1.787208 -1.735206 -1.325076 12 1 0 0.788280 -3.098533 0.516472 13 1 0 -0.630205 -1.987835 2.216056 14 6 0 2.308290 0.868561 -1.144669 15 1 0 2.901501 0.391897 -1.911826 16 1 0 2.458577 1.937778 -1.097197 17 6 0 0.766445 2.150810 1.042286 18 1 0 0.161999 2.630609 1.798557 19 1 0 1.476760 2.822235 0.581728 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3110814 1.0740287 0.9121663 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 348.0299960567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.743759310967E-02 A.U. after 20 cycles NFock= 19 Conv=0.96D-08 -V/T= 1.0002 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=1.43D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=8.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=3.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=8.79D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.68D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.24D-06 Max=7.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=2.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.42D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.26D-07 Max=8.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.50D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.86D-09 Max=3.26D-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 -- -1.17148 -1.10497 -1.07943 -1.01719 -0.99403 Alpha occ. eigenvalues -- -0.90523 -0.84684 -0.77242 -0.73711 -0.71904 Alpha occ. eigenvalues -- -0.63471 -0.60896 -0.60020 -0.57638 -0.53740 Alpha occ. eigenvalues -- -0.53680 -0.52994 -0.52290 -0.51135 -0.49177 Alpha occ. eigenvalues -- -0.47057 -0.45509 -0.43638 -0.42988 -0.42672 Alpha occ. eigenvalues -- -0.40417 -0.38398 -0.34499 -0.31257 Alpha virt. eigenvalues -- -0.03862 -0.00487 0.02462 0.03312 0.04084 Alpha virt. eigenvalues -- 0.08595 0.10853 0.13309 0.13615 0.14980 Alpha virt. eigenvalues -- 0.16105 0.17576 0.18821 0.19392 0.20432 Alpha virt. eigenvalues -- 0.20850 0.21225 0.21453 0.21713 0.22147 Alpha virt. eigenvalues -- 0.22393 0.22494 0.23572 0.29474 0.30340 Alpha virt. eigenvalues -- 0.30907 0.31554 0.34516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.818309 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.622580 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.623660 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.953306 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.983853 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831558 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.287227 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.993536 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.251931 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.048979 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851800 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839646 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858485 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.331110 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841847 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840499 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.343293 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839020 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839359 Mulliken charges: 1 1 S 1.181691 2 O -0.622580 3 O -0.623660 4 C 0.046694 5 C 0.016147 6 H 0.168442 7 C -0.287227 8 C 0.006464 9 C -0.251931 10 C -0.048979 11 H 0.148200 12 H 0.160354 13 H 0.141515 14 C -0.331110 15 H 0.158153 16 H 0.159501 17 C -0.343293 18 H 0.160980 19 H 0.160641 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.181691 2 O -0.622580 3 O -0.623660 4 C 0.046694 5 C 0.016147 7 C -0.118785 8 C 0.154664 9 C -0.091577 10 C 0.092536 14 C -0.013456 17 C -0.021672 APT charges: 1 1 S 1.181691 2 O -0.622580 3 O -0.623660 4 C 0.046694 5 C 0.016147 6 H 0.168442 7 C -0.287227 8 C 0.006464 9 C -0.251931 10 C -0.048979 11 H 0.148200 12 H 0.160354 13 H 0.141515 14 C -0.331110 15 H 0.158153 16 H 0.159501 17 C -0.343293 18 H 0.160980 19 H 0.160641 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.181691 2 O -0.622580 3 O -0.623660 4 C 0.046694 5 C 0.016147 7 C -0.118785 8 C 0.154664 9 C -0.091577 10 C 0.092536 14 C -0.013456 17 C -0.021672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9284 Y= -0.9857 Z= 2.0716 Tot= 2.4749 N-N= 3.480299960567D+02 E-N=-6.243904578967D+02 KE=-3.452969673032D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.227 -18.776 115.988 -27.671 2.236 68.160 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 16 -0.010645803 -0.000479958 -0.015510540 2 8 0.000015779 -0.000006771 -0.000006203 3 8 -0.005666011 0.001262168 -0.002381857 4 6 -0.000061817 -0.000004087 -0.000008647 5 6 0.000015884 0.000001805 -0.000005313 6 1 0.000003650 -0.000003578 0.000001558 7 6 0.010640899 0.000494493 0.015498274 8 6 0.005654554 -0.001261269 0.002384238 9 6 0.000000188 0.000009573 0.000015757 10 6 0.000019967 -0.000009313 0.000005986 11 1 -0.000000276 -0.000001519 0.000003539 12 1 0.000001732 -0.000002258 -0.000002801 13 1 0.000000114 0.000001670 -0.000001900 14 6 -0.000007190 0.000001455 -0.000001869 15 1 0.000003761 -0.000000737 0.000001598 16 1 -0.000001638 0.000002291 -0.000002040 17 6 0.000031061 -0.000002628 0.000010281 18 1 0.000000504 -0.000001212 0.000002434 19 1 -0.000005356 -0.000000124 -0.000002496 ------------------------------------------------------------------- Cartesian Forces: Max 0.015510540 RMS 0.003714448 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017294545 RMS 0.001880966 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00225 0.00154 0.00434 0.00926 0.01136 Eigenvalues --- 0.01574 0.01600 0.01639 0.01745 0.01811 Eigenvalues --- 0.01923 0.02004 0.02405 0.02627 0.03304 Eigenvalues --- 0.04127 0.04407 0.04468 0.05349 0.05951 Eigenvalues --- 0.06377 0.07639 0.08540 0.08594 0.09899 Eigenvalues --- 0.10375 0.10699 0.10730 0.10837 0.12908 Eigenvalues --- 0.14730 0.15088 0.17249 0.25958 0.26095 Eigenvalues --- 0.26784 0.26839 0.26924 0.27695 0.27921 Eigenvalues --- 0.28016 0.33290 0.35453 0.37495 0.39708 Eigenvalues --- 0.45287 0.51385 0.56670 0.62746 0.75449 Eigenvalues --- 0.76354 Eigenvectors required to have negative eigenvalues: R4 R3 D44 D27 D30 1 0.70881 0.27820 -0.20637 0.20285 0.19472 D38 D18 D21 D45 D39 1 0.18371 -0.17320 -0.15972 -0.15220 0.14191 RFO step: Lambda0=8.609003267D-03 Lambda=-6.40013702D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.04404289 RMS(Int)= 0.00666769 Iteration 2 RMS(Cart)= 0.00686231 RMS(Int)= 0.00045853 Iteration 3 RMS(Cart)= 0.00002332 RMS(Int)= 0.00045796 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69003 -0.00001 0.00000 0.00251 0.00251 2.69254 R2 2.72141 -0.00053 0.00000 0.01379 0.01328 2.73468 R3 4.28036 0.01729 0.00000 0.04037 0.04039 4.32074 R4 4.25996 0.00735 0.00000 -0.26986 -0.27016 3.98980 R5 2.80944 0.00037 0.00000 0.00063 0.00112 2.81056 R6 2.80397 0.00005 0.00000 -0.00165 -0.00150 2.80247 R7 2.53476 0.00000 0.00000 -0.00063 -0.00063 2.53414 R8 2.79370 0.00019 0.00000 0.00528 0.00556 2.79926 R9 2.53590 0.00000 0.00000 -0.00124 -0.00124 2.53465 R10 2.06903 0.00000 0.00000 -0.00286 -0.00286 2.06618 R11 2.58987 0.00004 0.00000 0.00849 0.00855 2.59843 R12 2.57500 0.00025 0.00000 0.01360 0.01354 2.58854 R13 2.06154 0.00000 0.00000 -0.00108 -0.00108 2.06046 R14 2.71571 0.00030 0.00000 -0.01322 -0.01322 2.70249 R15 2.05435 0.00000 0.00000 -0.00143 -0.00143 2.05293 R16 2.05931 0.00000 0.00000 0.00035 0.00035 2.05967 R17 2.04199 0.00000 0.00000 0.00007 0.00007 2.04205 R18 2.04236 0.00000 0.00000 0.00051 0.00051 2.04287 R19 2.04187 0.00000 0.00000 -0.00043 -0.00043 2.04144 R20 2.04184 0.00000 0.00000 -0.00052 -0.00052 2.04132 A1 2.30787 0.00051 0.00000 -0.01521 -0.01607 2.29180 A2 1.82487 0.00088 0.00000 -0.00774 -0.00810 1.81677 A3 1.72661 -0.00220 0.00000 -0.02400 -0.02456 1.70206 A4 2.01985 0.00107 0.00000 0.03569 0.03512 2.05497 A5 2.02010 0.00014 0.00000 -0.00516 -0.00595 2.01415 A6 2.15509 -0.00008 0.00000 0.00101 0.00139 2.15648 A7 2.10753 -0.00006 0.00000 0.00406 0.00445 2.11198 A8 2.02587 0.00015 0.00000 -0.00564 -0.00637 2.01950 A9 2.15226 -0.00008 0.00000 0.00491 0.00527 2.15753 A10 2.10504 -0.00007 0.00000 0.00070 0.00106 2.10610 A11 1.56460 -0.00022 0.00000 0.00203 0.00219 1.56679 A12 1.76356 0.00033 0.00000 0.01859 0.01815 1.78170 A13 1.69328 -0.00033 0.00000 0.00753 0.00795 1.70123 A14 2.02380 0.00011 0.00000 0.00185 0.00221 2.02601 A15 2.09692 -0.00012 0.00000 -0.01055 -0.01138 2.08554 A16 2.10676 0.00009 0.00000 -0.00152 -0.00160 2.10517 A17 1.49175 0.00059 0.00000 0.05922 0.05983 1.55158 A18 1.57149 0.00084 0.00000 0.04772 0.04876 1.62025 A19 1.74472 -0.00113 0.00000 -0.07053 -0.07103 1.67369 A20 2.12811 -0.00043 0.00000 -0.01364 -0.01595 2.11216 A21 2.03375 0.00022 0.00000 0.00627 0.00721 2.04096 A22 2.11629 0.00017 0.00000 0.00303 0.00344 2.11973 A23 2.08215 0.00028 0.00000 -0.00919 -0.00991 2.07224 A24 2.12247 -0.00018 0.00000 -0.00294 -0.00275 2.11972 A25 2.07067 -0.00006 0.00000 0.00898 0.00919 2.07986 A26 2.09019 0.00005 0.00000 -0.00215 -0.00265 2.08754 A27 2.11870 0.00001 0.00000 -0.00417 -0.00395 2.11475 A28 2.06660 -0.00005 0.00000 0.00482 0.00504 2.07163 A29 2.15284 0.00000 0.00000 0.00076 0.00076 2.15359 A30 2.15753 0.00000 0.00000 -0.00133 -0.00133 2.15620 A31 1.97279 0.00000 0.00000 0.00059 0.00059 1.97338 A32 2.15468 0.00000 0.00000 -0.00077 -0.00077 2.15391 A33 2.15688 0.00000 0.00000 0.00034 0.00034 2.15721 A34 1.97160 0.00000 0.00000 0.00043 0.00043 1.97203 D1 1.98990 -0.00054 0.00000 -0.07373 -0.07372 1.91618 D2 -0.08866 0.00026 0.00000 -0.02456 -0.02491 -0.11357 D3 -1.23851 -0.00004 0.00000 0.05118 0.05050 -1.18801 D4 0.79315 0.00006 0.00000 0.05518 0.05501 0.84816 D5 2.94423 0.00014 0.00000 0.06106 0.06115 3.00538 D6 1.17091 -0.00022 0.00000 0.01599 0.01521 1.18611 D7 -3.08061 -0.00012 0.00000 0.01999 0.01972 -3.06090 D8 -0.92953 -0.00004 0.00000 0.02587 0.02586 -0.90368 D9 -1.03669 0.00029 0.00000 0.03610 0.03493 -1.00176 D10 1.09330 -0.00025 0.00000 0.01507 0.01683 1.11013 D11 -3.06413 -0.00002 0.00000 0.02031 0.02083 -3.04330 D12 -0.10344 0.00025 0.00000 0.02708 0.02707 -0.07637 D13 3.04450 0.00044 0.00000 0.03254 0.03269 3.07719 D14 3.00577 0.00011 0.00000 0.02361 0.02341 3.02918 D15 -0.12947 0.00030 0.00000 0.02907 0.02903 -0.10045 D16 -1.25952 0.00023 0.00000 0.03905 0.03842 -1.22111 D17 -3.04194 -0.00003 0.00000 0.01710 0.01681 -3.02514 D18 0.44940 -0.00030 0.00000 0.04818 0.04799 0.49739 D19 1.91350 0.00037 0.00000 0.04247 0.04204 1.95553 D20 0.13108 0.00011 0.00000 0.02052 0.02042 0.15150 D21 -2.66077 -0.00016 0.00000 0.05160 0.05161 -2.60916 D22 3.13341 0.00007 0.00000 0.00511 0.00524 3.13865 D23 0.00001 0.00008 0.00000 0.00592 0.00605 0.00606 D24 -0.04212 -0.00007 0.00000 0.00131 0.00118 -0.04093 D25 3.10766 -0.00007 0.00000 0.00212 0.00200 3.10966 D26 1.24490 0.00130 0.00000 -0.00568 -0.00566 1.23924 D27 -0.27733 -0.00012 0.00000 -0.10083 -0.10038 -0.37771 D28 2.97079 0.00033 0.00000 -0.05534 -0.05509 2.91570 D29 -1.90285 0.00112 0.00000 -0.01097 -0.01108 -1.91394 D30 2.85809 -0.00030 0.00000 -0.10612 -0.10580 2.75229 D31 -0.17696 0.00015 0.00000 -0.06062 -0.06051 -0.23748 D32 -3.13213 -0.00010 0.00000 -0.00100 -0.00109 -3.13322 D33 0.00008 -0.00010 0.00000 0.00204 0.00195 0.00202 D34 0.01609 0.00009 0.00000 0.00472 0.00482 0.02091 D35 -3.13489 0.00009 0.00000 0.00776 0.00786 -3.12703 D36 1.21179 -0.00024 0.00000 -0.05241 -0.05211 1.15968 D37 -1.79462 -0.00034 0.00000 -0.03966 -0.03953 -1.83414 D38 -0.42332 0.00024 0.00000 -0.05753 -0.05741 -0.48073 D39 2.85346 0.00014 0.00000 -0.04478 -0.04483 2.80864 D40 3.08477 -0.00004 0.00000 -0.02552 -0.02543 3.05935 D41 0.07837 -0.00014 0.00000 -0.01277 -0.01284 0.06553 D42 -1.14895 -0.00119 0.00000 -0.00363 -0.00364 -1.15259 D43 1.85611 -0.00090 0.00000 -0.03009 -0.02993 1.82618 D44 0.32911 0.00007 0.00000 0.09688 0.09642 0.42552 D45 -2.94902 0.00035 0.00000 0.07042 0.07013 -2.87889 D46 -2.92401 -0.00040 0.00000 0.04938 0.04922 -2.87479 D47 0.08105 -0.00012 0.00000 0.02293 0.02293 0.10398 D48 0.02838 -0.00014 0.00000 -0.01584 -0.01596 0.01242 D49 3.03880 -0.00004 0.00000 -0.02889 -0.02891 3.00989 D50 -2.98075 -0.00041 0.00000 0.01071 0.01062 -2.97013 D51 0.02967 -0.00031 0.00000 -0.00234 -0.00233 0.02734 Item Value Threshold Converged? Maximum Force 0.017295 0.000450 NO RMS Force 0.001881 0.000300 NO Maximum Displacement 0.251851 0.001800 NO RMS Displacement 0.046993 0.001200 NO Predicted change in Energy= 1.214583D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.603042 -0.114758 -0.494279 2 8 0 -2.117877 1.205818 -0.639767 3 8 0 -0.670034 -0.870714 -1.301881 4 6 0 0.629058 0.868625 0.710142 5 6 0 1.439928 0.212926 -0.350311 6 1 0 -1.018092 0.479156 2.108618 7 6 0 -0.338246 -0.012833 1.407746 8 6 0 1.245050 -1.248147 -0.497132 9 6 0 0.739730 -1.999658 0.530598 10 6 0 -0.071733 -1.357309 1.517557 11 1 0 1.653934 -1.713312 -1.394515 12 1 0 0.814842 -3.083421 0.530544 13 1 0 -0.575071 -1.973094 2.262812 14 6 0 2.310820 0.868934 -1.131486 15 1 0 2.892692 0.390132 -1.906010 16 1 0 2.499028 1.930755 -1.055569 17 6 0 0.770309 2.154773 1.062523 18 1 0 0.178178 2.629351 1.831398 19 1 0 1.481064 2.825917 0.602884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.424831 0.000000 3 O 1.447132 2.616606 0.000000 4 C 2.720283 3.079221 2.959928 0.000000 5 C 3.063946 3.705077 2.555719 1.487283 0.000000 6 H 2.733125 3.048144 3.684399 2.195569 3.486986 7 C 2.286438 2.973972 2.861490 1.483002 2.510704 8 C 3.065323 4.165521 2.111309 2.513499 1.481306 9 C 3.176759 4.450927 2.572922 2.876027 2.482299 10 C 2.817148 3.925605 2.923007 2.469374 2.870485 11 H 3.738140 4.828822 2.473739 3.485161 2.201489 12 H 3.963506 5.326165 3.233993 3.960484 3.468795 13 H 3.480185 4.572821 3.732465 3.454863 3.958196 14 C 4.085584 4.468628 3.455561 2.493976 1.341281 15 H 4.739148 5.232066 3.827235 3.492456 2.135913 16 H 4.618025 4.691933 4.236963 2.782561 2.137760 17 C 3.634171 3.484239 4.101044 1.341007 2.493042 18 H 4.013932 3.661280 4.773610 2.135571 3.491557 19 H 4.400346 4.137786 4.681926 2.137385 2.781725 6 7 8 9 10 6 H 0.000000 7 C 1.093373 0.000000 8 C 3.859445 2.767921 0.000000 9 C 3.424121 2.424643 1.369798 0.000000 10 C 2.148849 1.375028 2.409316 1.430095 0.000000 11 H 4.921237 3.835763 1.090349 2.150308 3.403649 12 H 4.306032 3.395233 2.146958 1.086362 2.177079 13 H 2.496712 2.151708 3.384624 2.174850 1.089929 14 C 4.661744 3.773959 2.453630 3.668742 4.201207 15 H 5.605301 4.645678 2.717282 4.035270 4.854088 16 H 4.948672 4.230317 3.462619 4.589031 4.903178 17 C 2.664655 2.458981 3.773296 4.188457 3.640166 18 H 2.476137 2.725309 4.647069 4.840986 4.006795 19 H 3.744370 3.466438 4.226551 4.882723 4.554908 11 12 13 14 15 11 H 0.000000 12 H 2.507414 0.000000 13 H 4.290919 2.483030 0.000000 14 C 2.677438 4.541079 5.284576 0.000000 15 H 2.494118 4.724386 5.915175 1.080608 0.000000 16 H 3.756101 5.522155 5.975096 1.081041 1.803258 17 C 4.666895 5.265326 4.504445 2.973253 4.053474 18 H 5.607414 5.893498 4.683589 4.052889 5.133313 19 H 4.962266 5.947214 5.478463 2.743414 3.770980 16 17 18 19 16 H 0.000000 17 C 2.743167 0.000000 18 H 3.769477 1.080283 0.000000 19 H 2.141969 1.080220 1.801498 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 16 0 -1.623569 0.023589 -0.435814 2 8 0 -2.029498 1.380928 -0.587463 3 8 0 -0.781821 -0.819286 -1.257527 4 6 0 0.718055 0.830588 0.689127 5 6 0 1.439107 0.094562 -0.383421 6 1 0 -0.913913 0.600540 2.139742 7 6 0 -0.298938 0.043501 1.427718 8 6 0 1.117676 -1.346614 -0.501575 9 6 0 0.581534 -2.038913 0.551810 10 6 0 -0.143408 -1.317117 1.551131 11 1 0 1.459211 -1.856625 -1.402743 12 1 0 0.565120 -3.125049 0.566731 13 1 0 -0.674512 -1.878123 2.319992 14 6 0 2.338622 0.664069 -1.199246 15 1 0 2.854944 0.127476 -1.982311 16 1 0 2.617705 1.707080 -1.145467 17 6 0 0.977434 2.104759 1.017015 18 1 0 0.450371 2.637938 1.794792 19 1 0 1.728241 2.707182 0.526862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3000486 1.0846797 0.9251702 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 348.6806562409 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999098 0.010887 -0.009752 0.039867 Ang= 4.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.861530008865E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0002 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 16 -0.007499997 0.000578396 -0.009303511 2 8 -0.000257536 -0.000036193 0.000216729 3 8 -0.004181844 -0.000010701 -0.003126947 4 6 -0.000348844 -0.000246000 -0.000605496 5 6 -0.000052747 0.000567403 -0.000120769 6 1 -0.000192156 0.000073293 -0.000305836 7 6 0.008130557 0.001524538 0.011885881 8 6 0.005673281 -0.000199816 0.001099662 9 6 -0.001529450 -0.000800793 0.001515541 10 6 -0.000163971 -0.001234045 -0.001215997 11 1 0.000783901 -0.000117866 0.000145409 12 1 -0.000046047 0.000022537 0.000105546 13 1 -0.000007768 -0.000067528 -0.000096018 14 6 -0.000160751 -0.000055878 0.000054048 15 1 0.000007544 -0.000002332 0.000010027 16 1 -0.000024446 0.000004843 -0.000014391 17 6 -0.000110915 0.000020437 -0.000239341 18 1 0.000003041 -0.000013766 -0.000005436 19 1 -0.000021851 -0.000006528 0.000000899 ------------------------------------------------------------------- Cartesian Forces: Max 0.011885881 RMS 0.002726640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011274877 RMS 0.001316707 Search for a saddle point. Step number 2 out of a maximum of 114 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 --- -0.00477 0.00157 0.00442 0.00927 0.01170 Eigenvalues --- 0.01579 0.01600 0.01655 0.01755 0.01824 Eigenvalues --- 0.01923 0.02011 0.02407 0.02641 0.03301 Eigenvalues --- 0.04128 0.04408 0.04468 0.05363 0.05950 Eigenvalues --- 0.06404 0.07630 0.08540 0.08594 0.09890 Eigenvalues --- 0.10370 0.10695 0.10729 0.10836 0.12872 Eigenvalues --- 0.14717 0.15083 0.17248 0.25957 0.26093 Eigenvalues --- 0.26783 0.26839 0.26924 0.27693 0.27921 Eigenvalues --- 0.28016 0.33274 0.35439 0.37475 0.39698 Eigenvalues --- 0.45278 0.51384 0.56642 0.62710 0.75448 Eigenvalues --- 0.76352 Eigenvectors required to have negative eigenvalues: R4 R3 D44 D27 D30 1 -0.71182 -0.29955 0.20540 -0.20132 -0.19269 D38 D18 D45 D21 D39 1 -0.17889 0.16868 0.16026 0.15308 -0.14549 RFO step: Lambda0=6.295133978D-03 Lambda=-2.63070757D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.04006094 RMS(Int)= 0.00722723 Iteration 2 RMS(Cart)= 0.00747966 RMS(Int)= 0.00043556 Iteration 3 RMS(Cart)= 0.00002823 RMS(Int)= 0.00043467 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00043467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69254 0.00004 0.00000 0.00414 0.00414 2.69668 R2 2.73468 0.00123 0.00000 0.02174 0.02133 2.75601 R3 4.32074 0.01127 0.00000 -0.00112 -0.00110 4.31964 R4 3.98980 0.00618 0.00000 -0.27615 -0.27638 3.71341 R5 2.81056 0.00023 0.00000 0.00054 0.00098 2.81154 R6 2.80247 0.00010 0.00000 -0.00063 -0.00047 2.80200 R7 2.53414 -0.00008 0.00000 -0.00055 -0.00055 2.53358 R8 2.79926 0.00048 0.00000 0.00638 0.00660 2.80587 R9 2.53465 -0.00017 0.00000 -0.00147 -0.00147 2.53319 R10 2.06618 -0.00004 0.00000 -0.00242 -0.00242 2.06375 R11 2.59843 0.00092 0.00000 0.01418 0.01429 2.61272 R12 2.58854 0.00190 0.00000 0.01980 0.01962 2.60816 R13 2.06046 0.00022 0.00000 -0.00025 -0.00025 2.06021 R14 2.70249 -0.00055 0.00000 -0.02033 -0.02040 2.68209 R15 2.05293 -0.00003 0.00000 -0.00179 -0.00179 2.05114 R16 2.05967 -0.00002 0.00000 0.00045 0.00045 2.06012 R17 2.04205 0.00000 0.00000 0.00007 0.00007 2.04213 R18 2.04287 0.00000 0.00000 0.00066 0.00066 2.04353 R19 2.04144 -0.00001 0.00000 -0.00034 -0.00034 2.04110 R20 2.04132 -0.00002 0.00000 -0.00059 -0.00059 2.04073 A1 2.29180 0.00048 0.00000 -0.01875 -0.01967 2.27213 A2 1.81677 0.00044 0.00000 -0.00690 -0.00728 1.80949 A3 1.70206 -0.00131 0.00000 -0.02404 -0.02450 1.67755 A4 2.05497 0.00017 0.00000 0.03408 0.03363 2.08860 A5 2.01415 0.00033 0.00000 -0.00624 -0.00708 2.00707 A6 2.15648 -0.00026 0.00000 0.00097 0.00138 2.15786 A7 2.11198 -0.00008 0.00000 0.00530 0.00572 2.11770 A8 2.01950 0.00011 0.00000 -0.00720 -0.00802 2.01147 A9 2.15753 -0.00009 0.00000 0.00625 0.00665 2.16417 A10 2.10610 -0.00002 0.00000 0.00088 0.00128 2.10738 A11 1.56679 -0.00028 0.00000 0.00255 0.00258 1.56937 A12 1.78170 -0.00014 0.00000 0.01914 0.01879 1.80049 A13 1.70123 -0.00025 0.00000 0.00861 0.00907 1.71030 A14 2.02601 0.00012 0.00000 0.00189 0.00220 2.02821 A15 2.08554 0.00002 0.00000 -0.01033 -0.01107 2.07447 A16 2.10517 0.00012 0.00000 -0.00353 -0.00373 2.10144 A17 1.55158 0.00025 0.00000 0.06135 0.06185 1.61343 A18 1.62025 0.00034 0.00000 0.04206 0.04298 1.66323 A19 1.67369 -0.00043 0.00000 -0.04658 -0.04698 1.62671 A20 2.11216 -0.00035 0.00000 -0.01772 -0.02012 2.09204 A21 2.04096 0.00015 0.00000 0.00712 0.00755 2.04851 A22 2.11973 0.00017 0.00000 0.00166 0.00165 2.12138 A23 2.07224 0.00010 0.00000 -0.01140 -0.01215 2.06008 A24 2.11972 0.00002 0.00000 -0.00374 -0.00346 2.11626 A25 2.07986 -0.00006 0.00000 0.01237 0.01268 2.09253 A26 2.08754 0.00024 0.00000 -0.00198 -0.00239 2.08515 A27 2.11475 -0.00001 0.00000 -0.00599 -0.00578 2.10897 A28 2.07163 -0.00019 0.00000 0.00725 0.00744 2.07908 A29 2.15359 0.00000 0.00000 0.00109 0.00109 2.15468 A30 2.15620 -0.00001 0.00000 -0.00157 -0.00157 2.15463 A31 1.97338 0.00000 0.00000 0.00049 0.00049 1.97386 A32 2.15391 -0.00001 0.00000 -0.00096 -0.00096 2.15295 A33 2.15721 0.00001 0.00000 0.00057 0.00057 2.15778 A34 1.97203 0.00000 0.00000 0.00038 0.00038 1.97241 D1 1.91618 -0.00030 0.00000 -0.07513 -0.07507 1.84111 D2 -0.11357 0.00015 0.00000 -0.02907 -0.02955 -0.14312 D3 -1.18801 -0.00023 0.00000 0.05370 0.05305 -1.13497 D4 0.84816 -0.00018 0.00000 0.05822 0.05803 0.90619 D5 3.00538 -0.00019 0.00000 0.06315 0.06318 3.06856 D6 1.18611 -0.00014 0.00000 0.01752 0.01667 1.20278 D7 -3.06090 -0.00009 0.00000 0.02204 0.02165 -3.03925 D8 -0.90368 -0.00010 0.00000 0.02698 0.02680 -0.87687 D9 -1.00176 0.00024 0.00000 0.03754 0.03674 -0.96502 D10 1.11013 -0.00009 0.00000 0.02294 0.02445 1.13458 D11 -3.04330 0.00008 0.00000 0.02531 0.02579 -3.01751 D12 -0.07637 0.00028 0.00000 0.03702 0.03700 -0.03938 D13 3.07719 0.00049 0.00000 0.04373 0.04387 3.12106 D14 3.02918 0.00006 0.00000 0.03804 0.03782 3.06699 D15 -0.10045 0.00027 0.00000 0.04475 0.04469 -0.05576 D16 -1.22111 -0.00031 0.00000 0.02600 0.02540 -1.19570 D17 -3.02514 -0.00003 0.00000 0.00309 0.00279 -3.02235 D18 0.49739 -0.00076 0.00000 0.03654 0.03635 0.53374 D19 1.95553 -0.00010 0.00000 0.02510 0.02469 1.98023 D20 0.15150 0.00018 0.00000 0.00219 0.00208 0.15358 D21 -2.60916 -0.00055 0.00000 0.03564 0.03564 -2.57352 D22 3.13865 0.00011 0.00000 0.00415 0.00426 -3.14027 D23 0.00606 0.00012 0.00000 0.00596 0.00608 0.01213 D24 -0.04093 -0.00011 0.00000 0.00499 0.00487 -0.03606 D25 3.10966 -0.00010 0.00000 0.00680 0.00669 3.11635 D26 1.23924 0.00091 0.00000 -0.01914 -0.01919 1.22005 D27 -0.37771 0.00037 0.00000 -0.10495 -0.10444 -0.48215 D28 2.91570 0.00056 0.00000 -0.03994 -0.03968 2.87602 D29 -1.91394 0.00071 0.00000 -0.02559 -0.02578 -1.93972 D30 2.75229 0.00016 0.00000 -0.11140 -0.11103 2.64127 D31 -0.23748 0.00036 0.00000 -0.04639 -0.04626 -0.28374 D32 -3.13322 -0.00012 0.00000 -0.00149 -0.00160 -3.13482 D33 0.00202 -0.00013 0.00000 0.00100 0.00089 0.00291 D34 0.02091 0.00010 0.00000 0.00558 0.00569 0.02660 D35 -3.12703 0.00008 0.00000 0.00807 0.00818 -3.11886 D36 1.15968 0.00030 0.00000 -0.04461 -0.04446 1.11522 D37 -1.83414 -0.00004 0.00000 -0.03952 -0.03949 -1.87363 D38 -0.48073 0.00077 0.00000 -0.05076 -0.05066 -0.53139 D39 2.80864 0.00043 0.00000 -0.04567 -0.04568 2.76295 D40 3.05935 0.00000 0.00000 -0.01686 -0.01687 3.04248 D41 0.06553 -0.00034 0.00000 -0.01177 -0.01189 0.05364 D42 -1.15259 -0.00090 0.00000 0.00008 0.00013 -1.15246 D43 1.82618 -0.00050 0.00000 -0.01841 -0.01824 1.80794 D44 0.42552 -0.00043 0.00000 0.09610 0.09558 0.52110 D45 -2.87889 -0.00003 0.00000 0.07761 0.07721 -2.80169 D46 -2.87479 -0.00064 0.00000 0.02851 0.02845 -2.84634 D47 0.10398 -0.00023 0.00000 0.01002 0.01008 0.11406 D48 0.01242 -0.00018 0.00000 -0.01702 -0.01721 -0.00478 D49 3.00989 0.00016 0.00000 -0.02309 -0.02320 2.98669 D50 -2.97013 -0.00058 0.00000 0.00250 0.00240 -2.96773 D51 0.02734 -0.00024 0.00000 -0.00356 -0.00359 0.02375 Item Value Threshold Converged? Maximum Force 0.011275 0.000450 NO RMS Force 0.001317 0.000300 NO Maximum Displacement 0.231030 0.001800 NO RMS Displacement 0.043140 0.001200 NO Predicted change in Energy= 1.782677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.596257 -0.141408 -0.508828 2 8 0 -2.062682 1.193628 -0.699940 3 8 0 -0.627042 -0.918087 -1.273272 4 6 0 0.614527 0.878472 0.710304 5 6 0 1.415898 0.224487 -0.359117 6 1 0 -1.028364 0.472448 2.109419 7 6 0 -0.349738 -0.009954 1.402726 8 6 0 1.168267 -1.228651 -0.537163 9 6 0 0.738027 -1.988535 0.531651 10 6 0 -0.047981 -1.353363 1.528228 11 1 0 1.531678 -1.690205 -1.455572 12 1 0 0.844749 -3.068687 0.533843 13 1 0 -0.518686 -1.962025 2.300522 14 6 0 2.321847 0.862718 -1.113352 15 1 0 2.894904 0.380159 -1.892158 16 1 0 2.551648 1.914056 -1.007125 17 6 0 0.762392 2.161660 1.069581 18 1 0 0.178837 2.631568 1.847577 19 1 0 1.468514 2.834859 0.606548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427024 0.000000 3 O 1.458418 2.617081 0.000000 4 C 2.722867 3.042295 2.950202 0.000000 5 C 3.037988 3.627109 2.512918 1.487802 0.000000 6 H 2.748552 3.079353 3.679299 2.195785 3.482754 7 C 2.285854 2.967152 2.839466 1.482753 2.505299 8 C 2.970773 4.041406 1.965054 2.510532 1.484800 9 C 3.153309 4.414403 2.503401 2.875222 2.480008 10 C 2.831183 3.938391 2.893645 2.467591 2.862625 11 H 3.616501 4.669786 2.299885 3.482857 2.209449 12 H 3.951536 5.304970 3.171264 3.957804 3.459564 13 H 3.516853 4.620049 3.724722 3.446939 3.949320 14 C 4.089653 4.416391 3.448592 2.498181 1.340505 15 H 4.728230 5.163407 3.804282 3.495889 2.135862 16 H 4.656001 4.680322 4.265669 2.788267 2.136465 17 C 3.654959 3.471215 4.111487 1.340714 2.494171 18 H 4.048827 3.685366 4.794704 2.134610 3.491971 19 H 4.415320 4.107298 4.691447 2.137173 2.783760 6 7 8 9 10 6 H 0.000000 7 C 1.092090 0.000000 8 C 3.837098 2.748223 0.000000 9 C 3.415542 2.420080 1.380178 0.000000 10 C 2.152329 1.382590 2.400136 1.419302 0.000000 11 H 4.892856 3.812195 1.090218 2.160541 3.392911 12 H 4.304722 3.396705 2.153474 1.085414 2.174420 13 H 2.494584 2.155264 3.381731 2.170008 1.090170 14 C 4.665027 3.772210 2.456942 3.652966 4.183903 15 H 5.604745 4.640705 2.721315 4.017173 4.833706 16 H 4.960601 4.234056 3.465720 4.570259 4.884886 17 C 2.672360 2.462464 3.773668 4.184983 3.636269 18 H 2.487509 2.730371 4.644055 4.836291 4.004137 19 H 3.751535 3.468848 4.232061 4.878970 4.548677 11 12 13 14 15 11 H 0.000000 12 H 2.515920 0.000000 13 H 4.287904 2.490946 0.000000 14 C 2.694235 4.511210 5.263301 0.000000 15 H 2.517022 4.688620 5.892112 1.080646 0.000000 16 H 3.772551 5.487788 5.949074 1.081389 1.803870 17 C 4.669589 5.258358 4.490117 2.980662 4.061188 18 H 5.605239 5.887465 4.668276 4.060594 5.141155 19 H 4.973182 5.936854 5.461558 2.752376 3.782019 16 17 18 19 16 H 0.000000 17 C 2.752354 0.000000 18 H 3.780791 1.080106 0.000000 19 H 2.150581 1.079910 1.801318 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 16 0 -1.622964 0.127189 -0.421868 2 8 0 -1.873516 1.516165 -0.632505 3 8 0 -0.829010 -0.814773 -1.202462 4 6 0 0.777423 0.796717 0.675347 5 6 0 1.412178 -0.003397 -0.406530 6 1 0 -0.844715 0.696951 2.151892 7 6 0 -0.286538 0.094196 1.432318 8 6 0 0.923017 -1.399695 -0.531859 9 6 0 0.423366 -2.054870 0.575383 10 6 0 -0.202610 -1.277437 1.584427 11 1 0 1.164354 -1.934782 -1.450561 12 1 0 0.352442 -3.137568 0.604666 13 1 0 -0.730884 -1.783365 2.392779 14 6 0 2.375054 0.460605 -1.215556 15 1 0 2.825898 -0.126555 -2.002817 16 1 0 2.777847 1.462004 -1.149518 17 6 0 1.148729 2.045791 0.990720 18 1 0 0.685439 2.622181 1.777972 19 1 0 1.933538 2.583511 0.479703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2974492 1.1006053 0.9382114 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6645082683 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999215 0.008749 -0.004360 0.038382 Ang= 4.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100120019153E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.006131118 0.003057216 -0.000576589 2 8 -0.000536276 0.000245050 0.000339874 3 8 0.001719102 -0.003093591 -0.004158994 4 6 -0.000029070 -0.000420711 -0.000205968 5 6 0.000970140 0.001766674 0.000177352 6 1 0.000009404 0.000156871 -0.000256459 7 6 0.003245023 0.003830430 0.005279906 8 6 0.001823936 0.002710217 -0.004992513 9 6 -0.004408154 -0.002746979 0.006913867 10 6 0.001175356 -0.004783579 -0.002673346 11 1 0.002462661 -0.000579412 0.000183344 12 1 0.000224207 0.000069691 0.000337044 13 1 0.000172667 -0.000031888 -0.000003143 14 6 -0.000455066 -0.000132289 0.000161985 15 1 0.000032565 -0.000006165 0.000038049 16 1 -0.000087307 0.000027534 -0.000051585 17 6 -0.000135668 -0.000009704 -0.000488032 18 1 0.000021110 -0.000047485 -0.000012236 19 1 -0.000073511 -0.000011881 -0.000012557 ------------------------------------------------------------------- Cartesian Forces: Max 0.006913867 RMS 0.002232104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006744026 RMS 0.001163693 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.01685 0.00170 0.00490 0.00930 0.01240 Eigenvalues --- 0.01576 0.01592 0.01674 0.01772 0.01880 Eigenvalues --- 0.01927 0.02051 0.02409 0.02670 0.03294 Eigenvalues --- 0.04147 0.04409 0.04467 0.05409 0.05946 Eigenvalues --- 0.06508 0.07591 0.08539 0.08593 0.09864 Eigenvalues --- 0.10358 0.10687 0.10729 0.10836 0.12777 Eigenvalues --- 0.14673 0.15071 0.17246 0.25955 0.26089 Eigenvalues --- 0.26780 0.26839 0.26923 0.27684 0.27921 Eigenvalues --- 0.28016 0.33224 0.35393 0.37349 0.39649 Eigenvalues --- 0.45251 0.51377 0.56559 0.62496 0.75447 Eigenvalues --- 0.76347 Eigenvectors required to have negative eigenvalues: R4 R3 D44 D27 D30 1 0.72603 0.34583 -0.19301 0.19151 0.18269 D45 D38 D18 D39 D21 1 -0.16958 0.15459 -0.14236 0.14132 -0.12107 RFO step: Lambda0=3.726733397D-04 Lambda=-9.01691852D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03343659 RMS(Int)= 0.00053123 Iteration 2 RMS(Cart)= 0.00081136 RMS(Int)= 0.00025553 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00025553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69668 0.00036 0.00000 0.00228 0.00228 2.69896 R2 2.75601 0.00584 0.00000 0.02779 0.02782 2.78383 R3 4.31964 0.00416 0.00000 0.02623 0.02640 4.34604 R4 3.71341 0.00248 0.00000 -0.13065 -0.13077 3.58264 R5 2.81154 0.00026 0.00000 -0.00119 -0.00129 2.81025 R6 2.80200 0.00035 0.00000 -0.00359 -0.00375 2.79824 R7 2.53358 -0.00022 0.00000 0.00067 0.00067 2.53426 R8 2.80587 0.00151 0.00000 0.00547 0.00555 2.81141 R9 2.53319 -0.00048 0.00000 -0.00112 -0.00112 2.53207 R10 2.06375 -0.00010 0.00000 -0.00292 -0.00292 2.06083 R11 2.61272 0.00369 0.00000 0.01424 0.01422 2.62694 R12 2.60816 0.00674 0.00000 0.02448 0.02452 2.63268 R13 2.06021 0.00091 0.00000 0.00257 0.00257 2.06278 R14 2.68209 -0.00280 0.00000 -0.02303 -0.02300 2.65909 R15 2.05114 -0.00005 0.00000 -0.00179 -0.00179 2.04934 R16 2.06012 -0.00006 0.00000 0.00060 0.00060 2.06072 R17 2.04213 -0.00001 0.00000 -0.00004 -0.00004 2.04209 R18 2.04353 0.00000 0.00000 0.00054 0.00054 2.04407 R19 2.04110 -0.00004 0.00000 -0.00010 -0.00010 2.04101 R20 2.04073 -0.00005 0.00000 -0.00054 -0.00054 2.04019 A1 2.27213 0.00036 0.00000 -0.00715 -0.00756 2.26457 A2 1.80949 0.00015 0.00000 -0.00847 -0.00872 1.80077 A3 1.67755 -0.00060 0.00000 -0.01764 -0.01752 1.66004 A4 2.08860 -0.00068 0.00000 0.02016 0.02002 2.10862 A5 2.00707 0.00071 0.00000 0.00128 0.00078 2.00786 A6 2.15786 -0.00061 0.00000 -0.00337 -0.00317 2.15469 A7 2.11770 -0.00011 0.00000 0.00256 0.00276 2.12046 A8 2.01147 0.00003 0.00000 -0.00212 -0.00233 2.00914 A9 2.16417 -0.00016 0.00000 0.00374 0.00384 2.16801 A10 2.10738 0.00012 0.00000 -0.00170 -0.00160 2.10578 A11 1.56937 -0.00008 0.00000 -0.01076 -0.01077 1.55860 A12 1.80049 -0.00045 0.00000 0.01458 0.01450 1.81499 A13 1.71030 0.00011 0.00000 -0.01631 -0.01608 1.69422 A14 2.02821 0.00009 0.00000 0.00162 0.00177 2.02998 A15 2.07447 0.00009 0.00000 0.00602 0.00569 2.08016 A16 2.10144 -0.00001 0.00000 -0.00215 -0.00211 2.09933 A17 1.61343 0.00027 0.00000 0.03303 0.03311 1.64653 A18 1.66323 -0.00007 0.00000 0.00919 0.00931 1.67255 A19 1.62671 0.00047 0.00000 0.03972 0.03981 1.66652 A20 2.09204 -0.00066 0.00000 -0.01213 -0.01308 2.07896 A21 2.04851 0.00022 0.00000 0.00029 -0.00134 2.04718 A22 2.12138 0.00029 0.00000 -0.00607 -0.00734 2.11404 A23 2.06008 -0.00021 0.00000 -0.00458 -0.00453 2.05556 A24 2.11626 0.00025 0.00000 -0.00519 -0.00527 2.11099 A25 2.09253 0.00006 0.00000 0.01212 0.01205 2.10459 A26 2.08515 0.00052 0.00000 0.00418 0.00414 2.08929 A27 2.10897 -0.00011 0.00000 -0.00776 -0.00786 2.10111 A28 2.07908 -0.00032 0.00000 0.00662 0.00653 2.08561 A29 2.15468 0.00002 0.00000 0.00121 0.00121 2.15590 A30 2.15463 -0.00003 0.00000 -0.00102 -0.00102 2.15361 A31 1.97386 0.00001 0.00000 -0.00019 -0.00019 1.97367 A32 2.15295 -0.00004 0.00000 -0.00116 -0.00116 2.15179 A33 2.15778 0.00003 0.00000 0.00112 0.00112 2.15889 A34 1.97241 0.00002 0.00000 0.00003 0.00003 1.97244 D1 1.84111 -0.00022 0.00000 -0.03580 -0.03571 1.80540 D2 -0.14312 -0.00002 0.00000 -0.00339 -0.00354 -0.14666 D3 -1.13497 -0.00040 0.00000 0.02034 0.02019 -1.11477 D4 0.90619 -0.00038 0.00000 0.02090 0.02082 0.92701 D5 3.06856 -0.00049 0.00000 0.01721 0.01709 3.08566 D6 1.20278 -0.00022 0.00000 0.00146 0.00142 1.20420 D7 -3.03925 -0.00020 0.00000 0.00202 0.00205 -3.03720 D8 -0.87687 -0.00031 0.00000 -0.00167 -0.00168 -0.87855 D9 -0.96502 0.00039 0.00000 0.01208 0.01241 -0.95261 D10 1.13458 -0.00024 0.00000 0.00515 0.00520 1.13978 D11 -3.01751 0.00011 0.00000 0.00589 0.00562 -3.01189 D12 -0.03938 0.00029 0.00000 0.05834 0.05839 0.01902 D13 3.12106 0.00046 0.00000 0.06347 0.06351 -3.09862 D14 3.06699 0.00009 0.00000 0.07367 0.07368 3.14067 D15 -0.05576 0.00026 0.00000 0.07880 0.07880 0.02304 D16 -1.19570 -0.00071 0.00000 -0.01576 -0.01581 -1.21151 D17 -3.02235 -0.00017 0.00000 -0.02684 -0.02682 -3.04916 D18 0.53374 -0.00061 0.00000 -0.03991 -0.03984 0.49390 D19 1.98023 -0.00050 0.00000 -0.03057 -0.03064 1.94959 D20 0.15358 0.00003 0.00000 -0.04165 -0.04165 0.11193 D21 -2.57352 -0.00041 0.00000 -0.05472 -0.05467 -2.62819 D22 -3.14027 0.00011 0.00000 -0.00162 -0.00160 3.14131 D23 0.01213 0.00014 0.00000 0.00057 0.00059 0.01272 D24 -0.03606 -0.00008 0.00000 0.01461 0.01460 -0.02146 D25 3.11635 -0.00005 0.00000 0.01680 0.01678 3.13313 D26 1.22005 0.00045 0.00000 -0.03033 -0.03056 1.18949 D27 -0.48215 0.00045 0.00000 -0.05886 -0.05869 -0.54085 D28 2.87602 0.00114 0.00000 0.03184 0.03182 2.90784 D29 -1.93972 0.00028 0.00000 -0.03522 -0.03541 -1.97513 D30 2.64127 0.00028 0.00000 -0.06375 -0.06355 2.57772 D31 -0.28374 0.00097 0.00000 0.02695 0.02697 -0.25678 D32 -3.13482 -0.00013 0.00000 -0.00120 -0.00119 -3.13601 D33 0.00291 -0.00018 0.00000 -0.00062 -0.00062 0.00229 D34 0.02660 0.00005 0.00000 0.00420 0.00419 0.03080 D35 -3.11886 0.00000 0.00000 0.00478 0.00477 -3.11409 D36 1.11522 0.00076 0.00000 -0.00319 -0.00324 1.11198 D37 -1.87363 0.00013 0.00000 -0.02686 -0.02687 -1.90050 D38 -0.53139 0.00076 0.00000 0.01734 0.01733 -0.51405 D39 2.76295 0.00013 0.00000 -0.00633 -0.00630 2.75665 D40 3.04248 0.00028 0.00000 0.00269 0.00274 3.04522 D41 0.05364 -0.00035 0.00000 -0.02098 -0.02089 0.03274 D42 -1.15246 -0.00065 0.00000 -0.00487 -0.00474 -1.15721 D43 1.80794 -0.00003 0.00000 0.01113 0.01116 1.81909 D44 0.52110 -0.00047 0.00000 0.03710 0.03692 0.55802 D45 -2.80169 0.00015 0.00000 0.05310 0.05282 -2.74887 D46 -2.84634 -0.00121 0.00000 -0.05672 -0.05644 -2.90278 D47 0.11406 -0.00059 0.00000 -0.04072 -0.04054 0.07352 D48 -0.00478 -0.00024 0.00000 -0.01771 -0.01779 -0.02257 D49 2.98669 0.00040 0.00000 0.00429 0.00437 2.99106 D50 -2.96773 -0.00087 0.00000 -0.03165 -0.03177 -2.99950 D51 0.02375 -0.00023 0.00000 -0.00965 -0.00962 0.01413 Item Value Threshold Converged? Maximum Force 0.006744 0.000450 NO RMS Force 0.001164 0.000300 NO Maximum Displacement 0.113431 0.001800 NO RMS Displacement 0.033463 0.001200 NO Predicted change in Energy=-2.866654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.607914 -0.139929 -0.491005 2 8 0 -2.052480 1.204538 -0.677034 3 8 0 -0.619126 -0.919458 -1.255707 4 6 0 0.609482 0.881176 0.708701 5 6 0 1.410106 0.227330 -0.360415 6 1 0 -0.995098 0.463720 2.145528 7 6 0 -0.334279 -0.011333 1.419625 8 6 0 1.123153 -1.217325 -0.570138 9 6 0 0.717921 -1.992351 0.514295 10 6 0 -0.040279 -1.366231 1.520832 11 1 0 1.515163 -1.678828 -1.478369 12 1 0 0.845090 -3.069318 0.508642 13 1 0 -0.491519 -1.971264 2.307903 14 6 0 2.349905 0.849359 -1.085142 15 1 0 2.921850 0.364315 -1.863194 16 1 0 2.611673 1.890500 -0.952760 17 6 0 0.732903 2.175313 1.038014 18 1 0 0.149795 2.647531 1.814875 19 1 0 1.414194 2.855394 0.549221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.428229 0.000000 3 O 1.473138 2.626923 0.000000 4 C 2.720073 3.018421 2.934392 0.000000 5 C 3.043088 3.611742 2.496888 1.487120 0.000000 6 H 2.773309 3.103824 3.690925 2.193950 3.481471 7 C 2.299824 2.970948 2.839582 1.480766 2.503674 8 C 2.936966 3.995183 1.895854 2.510577 1.487735 9 C 3.138726 4.394824 2.464081 2.882136 2.484195 10 C 2.829980 3.935533 2.871208 2.476405 2.860446 11 H 3.618937 4.656609 2.276271 3.486711 2.212306 12 H 3.949411 5.297885 3.143049 3.962567 3.455777 13 H 3.526189 4.629489 3.717781 3.450516 3.945874 14 C 4.122623 4.435503 3.460195 2.499591 1.339914 15 H 4.759825 5.182365 3.815183 3.496975 2.135996 16 H 4.705399 4.722381 4.292517 2.790691 2.135595 17 C 3.630106 3.412059 4.082492 1.341070 2.491755 18 H 4.022010 3.625170 4.768975 2.134231 3.489648 19 H 4.380317 4.030739 4.652060 2.137881 2.781039 6 7 8 9 10 6 H 0.000000 7 C 1.090547 0.000000 8 C 3.832459 2.745484 0.000000 9 C 3.409932 2.418921 1.393152 0.000000 10 C 2.156535 1.390118 2.397479 1.407129 0.000000 11 H 4.901484 3.820909 1.091577 2.169009 3.392982 12 H 4.306744 3.401775 2.161241 1.084464 2.170003 13 H 2.491807 2.157566 3.385072 2.163382 1.090487 14 C 4.666368 3.770874 2.457912 3.646489 4.172879 15 H 5.605552 4.639007 2.721928 4.007946 4.818779 16 H 4.964261 4.233652 3.467084 4.562355 4.874198 17 C 2.672476 2.462910 3.774711 4.200468 3.656974 18 H 2.487799 2.731320 4.644656 4.852091 4.029005 19 H 3.751399 3.468845 4.233759 4.897617 4.569643 11 12 13 14 15 11 H 0.000000 12 H 2.516084 0.000000 13 H 4.295131 2.495914 0.000000 14 C 2.691310 4.490061 5.248081 0.000000 15 H 2.510237 4.661371 5.874016 1.080627 0.000000 16 H 3.770769 5.464093 5.930847 1.081676 1.803979 17 C 4.668888 5.272473 4.506210 2.980040 4.060567 18 H 5.605985 5.905256 4.689097 4.060050 5.140579 19 H 4.967946 5.952121 5.479172 2.751522 3.781302 16 17 18 19 16 H 0.000000 17 C 2.752104 0.000000 18 H 3.780706 1.080055 0.000000 19 H 2.149633 1.079623 1.801053 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 16 0 -1.623535 0.127350 -0.433510 2 8 0 -1.846235 1.520606 -0.655052 3 8 0 -0.799688 -0.827636 -1.194701 4 6 0 0.766392 0.803345 0.675580 5 6 0 1.416320 -0.005796 -0.389507 6 1 0 -0.841436 0.700457 2.164781 7 6 0 -0.289703 0.101020 1.439827 8 6 0 0.889515 -1.388755 -0.542015 9 6 0 0.394833 -2.053081 0.578179 10 6 0 -0.219694 -1.280171 1.580665 11 1 0 1.173015 -1.935869 -1.443033 12 1 0 0.342890 -3.135924 0.606708 13 1 0 -0.740640 -1.778269 2.399002 14 6 0 2.423604 0.430136 -1.158083 15 1 0 2.884516 -0.166022 -1.932622 16 1 0 2.856896 1.417158 -1.068262 17 6 0 1.110771 2.068572 0.956777 18 1 0 0.636709 2.653898 1.730842 19 1 0 1.879770 2.611587 0.428230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3010723 1.1089556 0.9376646 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.9900175055 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.003166 0.006260 0.001269 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.948556670807E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000955493 0.002039395 0.003226731 2 8 -0.000477156 0.000135861 0.000119319 3 8 0.004679490 -0.002706407 -0.002206257 4 6 0.000274913 -0.000200772 0.000549195 5 6 0.001043179 0.001074810 0.000169783 6 1 0.000156575 0.000118814 0.000046172 7 6 -0.001169737 0.001780573 -0.001497928 8 6 -0.002528772 0.002672717 -0.004548086 9 6 -0.002005475 -0.002281724 0.004357890 10 6 0.000852811 -0.002428097 -0.000045767 11 1 0.000516405 -0.000243337 -0.000035913 12 1 0.000059754 -0.000058796 0.000123338 13 1 0.000008275 -0.000012652 -0.000000287 14 6 -0.000377979 0.000113554 -0.000043060 15 1 0.000033443 0.000005322 0.000035056 16 1 -0.000059450 0.000001946 -0.000040814 17 6 -0.000037073 0.000036495 -0.000199148 18 1 0.000017810 -0.000020144 -0.000013135 19 1 -0.000031520 -0.000027557 0.000002911 ------------------------------------------------------------------- Cartesian Forces: Max 0.004679490 RMS 0.001504232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004724278 RMS 0.000730102 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02900 0.00248 0.00715 0.00977 0.01163 Eigenvalues --- 0.01518 0.01613 0.01769 0.01826 0.01912 Eigenvalues --- 0.01929 0.02116 0.02407 0.02672 0.03296 Eigenvalues --- 0.04129 0.04412 0.04466 0.05420 0.05949 Eigenvalues --- 0.06617 0.07500 0.08539 0.08593 0.09844 Eigenvalues --- 0.10358 0.10694 0.10728 0.10836 0.12732 Eigenvalues --- 0.14611 0.15063 0.17244 0.25950 0.26088 Eigenvalues --- 0.26777 0.26839 0.26922 0.27681 0.27920 Eigenvalues --- 0.28015 0.33179 0.35354 0.37149 0.39561 Eigenvalues --- 0.45213 0.51364 0.56501 0.62133 0.75441 Eigenvalues --- 0.76343 Eigenvectors required to have negative eigenvalues: R4 R3 D27 D30 D44 1 0.76117 0.31440 0.19464 0.18229 -0.17964 D45 D38 D39 R2 A17 1 -0.17038 0.11573 0.11488 -0.11281 -0.11144 RFO step: Lambda0=4.040524358D-04 Lambda=-2.46460823D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01652337 RMS(Int)= 0.00027469 Iteration 2 RMS(Cart)= 0.00029292 RMS(Int)= 0.00008721 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69896 0.00026 0.00000 -0.00354 -0.00354 2.69542 R2 2.78383 0.00387 0.00000 -0.00665 -0.00661 2.77721 R3 4.34604 -0.00126 0.00000 0.04438 0.04443 4.39047 R4 3.58264 -0.00236 0.00000 0.05844 0.05843 3.64107 R5 2.81025 0.00017 0.00000 -0.00049 -0.00041 2.80984 R6 2.79824 0.00018 0.00000 -0.00227 -0.00221 2.79603 R7 2.53426 -0.00007 0.00000 0.00044 0.00044 2.53470 R8 2.81141 0.00113 0.00000 -0.00092 -0.00090 2.81051 R9 2.53207 -0.00020 0.00000 0.00024 0.00024 2.53231 R10 2.06083 -0.00001 0.00000 -0.00022 -0.00022 2.06061 R11 2.62694 0.00213 0.00000 -0.00569 -0.00570 2.62124 R12 2.63268 0.00472 0.00000 -0.00231 -0.00242 2.63025 R13 2.06278 0.00032 0.00000 -0.00014 -0.00014 2.06264 R14 2.65909 -0.00111 0.00000 0.00796 0.00783 2.66692 R15 2.04934 0.00006 0.00000 0.00026 0.00026 2.04960 R16 2.06072 0.00000 0.00000 -0.00025 -0.00025 2.06047 R17 2.04209 -0.00001 0.00000 0.00000 0.00000 2.04208 R18 2.04407 -0.00002 0.00000 -0.00030 -0.00030 2.04377 R19 2.04101 -0.00003 0.00000 0.00003 0.00003 2.04104 R20 2.04019 -0.00004 0.00000 0.00008 0.00008 2.04027 A1 2.26457 0.00002 0.00000 0.01855 0.01825 2.28282 A2 1.80077 0.00000 0.00000 0.00224 0.00201 1.80278 A3 1.66004 0.00040 0.00000 0.01372 0.01360 1.67363 A4 2.10862 -0.00085 0.00000 -0.01691 -0.01703 2.09159 A5 2.00786 0.00042 0.00000 0.00391 0.00380 2.01166 A6 2.15469 -0.00035 0.00000 -0.00175 -0.00170 2.15299 A7 2.12046 -0.00007 0.00000 -0.00211 -0.00205 2.11841 A8 2.00914 -0.00014 0.00000 0.00239 0.00222 2.01137 A9 2.16801 -0.00015 0.00000 -0.00245 -0.00238 2.16563 A10 2.10578 0.00030 0.00000 0.00024 0.00031 2.10608 A11 1.55860 -0.00023 0.00000 -0.00870 -0.00872 1.54988 A12 1.81499 0.00008 0.00000 -0.00269 -0.00267 1.81232 A13 1.69422 0.00028 0.00000 -0.01440 -0.01430 1.67991 A14 2.02998 -0.00008 0.00000 -0.00068 -0.00072 2.02926 A15 2.08016 0.00034 0.00000 0.00729 0.00715 2.08731 A16 2.09933 -0.00030 0.00000 0.00405 0.00384 2.10317 A17 1.64653 0.00033 0.00000 -0.01796 -0.01804 1.62849 A18 1.67255 0.00024 0.00000 0.00081 0.00091 1.67345 A19 1.66652 -0.00024 0.00000 -0.00222 -0.00219 1.66433 A20 2.07896 -0.00038 0.00000 0.00744 0.00729 2.08625 A21 2.04718 0.00019 0.00000 -0.00126 -0.00125 2.04593 A22 2.11404 0.00009 0.00000 -0.00025 -0.00033 2.11372 A23 2.05556 -0.00030 0.00000 0.00431 0.00417 2.05972 A24 2.11099 0.00021 0.00000 0.00041 0.00048 2.11146 A25 2.10459 0.00011 0.00000 -0.00406 -0.00400 2.10059 A26 2.08929 -0.00002 0.00000 -0.00003 -0.00005 2.08923 A27 2.10111 0.00005 0.00000 0.00241 0.00242 2.10353 A28 2.08561 -0.00002 0.00000 -0.00230 -0.00230 2.08331 A29 2.15590 0.00003 0.00000 -0.00045 -0.00045 2.15544 A30 2.15361 -0.00003 0.00000 0.00059 0.00059 2.15420 A31 1.97367 0.00000 0.00000 -0.00013 -0.00013 1.97354 A32 2.15179 0.00000 0.00000 0.00021 0.00021 2.15200 A33 2.15889 -0.00001 0.00000 -0.00017 -0.00017 2.15872 A34 1.97244 0.00001 0.00000 -0.00002 -0.00002 1.97242 D1 1.80540 0.00022 0.00000 0.05086 0.05096 1.85636 D2 -0.14666 -0.00017 0.00000 0.02704 0.02685 -0.11981 D3 -1.11477 -0.00018 0.00000 -0.04151 -0.04157 -1.15634 D4 0.92701 -0.00032 0.00000 -0.04490 -0.04495 0.88205 D5 3.08566 -0.00051 0.00000 -0.04689 -0.04701 3.03865 D6 1.20420 0.00000 0.00000 -0.01517 -0.01534 1.18886 D7 -3.03720 -0.00014 0.00000 -0.01856 -0.01872 -3.05593 D8 -0.87855 -0.00033 0.00000 -0.02054 -0.02078 -0.89933 D9 -0.95261 0.00019 0.00000 -0.02940 -0.02916 -0.98177 D10 1.13978 -0.00011 0.00000 -0.02462 -0.02447 1.11530 D11 -3.01189 -0.00002 0.00000 -0.02514 -0.02504 -3.03693 D12 0.01902 0.00013 0.00000 -0.00781 -0.00786 0.01116 D13 -3.09862 0.00005 0.00000 -0.01641 -0.01645 -3.11507 D14 3.14067 0.00021 0.00000 -0.00485 -0.00491 3.13577 D15 0.02304 0.00013 0.00000 -0.01346 -0.01350 0.00954 D16 -1.21151 0.00001 0.00000 0.00320 0.00319 -1.20832 D17 -3.04916 0.00005 0.00000 0.01074 0.01070 -3.03847 D18 0.49390 0.00022 0.00000 -0.01774 -0.01779 0.47611 D19 1.94959 -0.00006 0.00000 0.00031 0.00030 1.94989 D20 0.11193 -0.00003 0.00000 0.00785 0.00780 0.11973 D21 -2.62819 0.00015 0.00000 -0.02064 -0.02068 -2.64887 D22 3.14131 -0.00004 0.00000 -0.00203 -0.00203 3.13928 D23 0.01272 -0.00003 0.00000 -0.00449 -0.00449 0.00823 D24 -0.02146 0.00005 0.00000 0.00117 0.00117 -0.02030 D25 3.13313 0.00006 0.00000 -0.00129 -0.00129 3.13184 D26 1.18949 0.00038 0.00000 0.02400 0.02393 1.21342 D27 -0.54085 -0.00002 0.00000 0.03217 0.03220 -0.50865 D28 2.90784 0.00030 0.00000 0.01171 0.01171 2.91955 D29 -1.97513 0.00045 0.00000 0.03223 0.03216 -1.94297 D30 2.57772 0.00005 0.00000 0.04040 0.04043 2.61815 D31 -0.25678 0.00037 0.00000 0.01994 0.01994 -0.23683 D32 -3.13601 0.00000 0.00000 0.00200 0.00198 -3.13402 D33 0.00229 -0.00002 0.00000 0.00256 0.00255 0.00484 D34 0.03080 -0.00008 0.00000 -0.00708 -0.00707 0.02373 D35 -3.11409 -0.00010 0.00000 -0.00652 -0.00650 -3.12059 D36 1.11198 -0.00008 0.00000 0.00623 0.00611 1.11809 D37 -1.90050 -0.00015 0.00000 0.00567 0.00560 -1.89490 D38 -0.51405 -0.00003 0.00000 0.02331 0.02331 -0.49074 D39 2.75665 -0.00010 0.00000 0.02274 0.02280 2.77945 D40 3.04522 0.00010 0.00000 -0.00527 -0.00538 3.03984 D41 0.03274 0.00002 0.00000 -0.00583 -0.00589 0.02685 D42 -1.15721 -0.00040 0.00000 -0.01007 -0.00996 -1.16717 D43 1.81909 -0.00028 0.00000 -0.00592 -0.00584 1.81325 D44 0.55802 0.00005 0.00000 -0.02905 -0.02907 0.52895 D45 -2.74887 0.00017 0.00000 -0.02490 -0.02496 -2.77382 D46 -2.90278 -0.00028 0.00000 -0.00790 -0.00786 -2.91064 D47 0.07352 -0.00016 0.00000 -0.00375 -0.00375 0.06977 D48 -0.02257 -0.00012 0.00000 0.00096 0.00095 -0.02162 D49 2.99106 -0.00004 0.00000 0.00186 0.00180 2.99286 D50 -2.99950 -0.00025 0.00000 -0.00362 -0.00358 -3.00308 D51 0.01413 -0.00018 0.00000 -0.00271 -0.00272 0.01140 Item Value Threshold Converged? Maximum Force 0.004724 0.000450 NO RMS Force 0.000730 0.000300 NO Maximum Displacement 0.064111 0.001800 NO RMS Displacement 0.016514 0.001200 NO Predicted change in Energy= 7.974432D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.598097 -0.139639 -0.504994 2 8 0 -2.086406 1.190852 -0.665721 3 8 0 -0.611907 -0.901223 -1.284260 4 6 0 0.619259 0.878155 0.715959 5 6 0 1.418439 0.224524 -0.354071 6 1 0 -0.987360 0.470515 2.150853 7 6 0 -0.322479 -0.010046 1.432502 8 6 0 1.143082 -1.222874 -0.556934 9 6 0 0.712763 -1.996532 0.517114 10 6 0 -0.049136 -1.366838 1.524428 11 1 0 1.544545 -1.685709 -1.460254 12 1 0 0.825214 -3.075254 0.508587 13 1 0 -0.515175 -1.974284 2.300758 14 6 0 2.342494 0.854553 -1.092245 15 1 0 2.913330 0.371694 -1.872464 16 1 0 2.591756 1.899786 -0.969644 17 6 0 0.740691 2.174078 1.039899 18 1 0 0.158214 2.648429 1.815954 19 1 0 1.421307 2.852953 0.548405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426354 0.000000 3 O 1.469638 2.633157 0.000000 4 C 2.728241 3.054087 2.946665 0.000000 5 C 3.042184 3.648953 2.500973 1.486905 0.000000 6 H 2.792635 3.108035 3.717881 2.192332 3.481814 7 C 2.323335 2.992680 2.873806 1.479597 2.505527 8 C 2.947908 4.033299 1.926772 2.511766 1.487257 9 C 3.135735 4.403847 2.489860 2.883073 2.487977 10 C 2.832641 3.935607 2.902110 2.477976 2.866177 11 H 3.630297 4.699967 2.301451 3.487901 2.211003 12 H 3.939241 5.296809 3.163230 3.964197 3.461882 13 H 3.522909 4.613767 3.743417 3.454697 3.952433 14 C 4.106280 4.462082 3.442108 2.497939 1.340043 15 H 4.741773 5.208129 3.793890 3.495597 2.135855 16 H 4.682950 4.741324 4.267095 2.788501 2.135909 17 C 3.634544 3.445047 4.085183 1.341306 2.490634 18 H 4.030477 3.649871 4.775400 2.134577 3.488909 19 H 4.379732 4.067030 4.646123 2.138032 2.779048 6 7 8 9 10 6 H 0.000000 7 C 1.090428 0.000000 8 C 3.839070 2.752577 0.000000 9 C 3.412601 2.419874 1.391869 0.000000 10 C 2.156047 1.387102 2.402952 1.411272 0.000000 11 H 4.909169 3.829055 1.091502 2.167592 3.398504 12 H 4.307544 3.400929 2.160483 1.084600 2.171429 13 H 2.494488 2.156207 3.388338 2.165574 1.090353 14 C 4.664022 3.771467 2.457814 3.657150 4.183474 15 H 5.604662 4.641012 2.721589 4.020084 4.830899 16 H 4.958871 4.232084 3.466986 4.574097 4.885238 17 C 2.668804 2.460665 3.775060 4.203341 3.660149 18 H 2.483507 2.728661 4.646240 4.854912 4.031172 19 H 3.747737 3.466869 4.232203 4.901073 4.573998 11 12 13 14 15 11 H 0.000000 12 H 2.514877 0.000000 13 H 4.297782 2.494124 0.000000 14 C 2.687952 4.506460 5.261279 0.000000 15 H 2.505274 4.680927 5.888467 1.080624 0.000000 16 H 3.767376 5.482414 5.946173 1.081515 1.803763 17 C 4.668501 5.276829 4.513964 2.975392 4.055960 18 H 5.607156 5.908861 4.696590 4.055452 5.136012 19 H 4.964811 5.958233 5.488434 2.744799 3.774041 16 17 18 19 16 H 0.000000 17 C 2.745895 0.000000 18 H 3.773878 1.080069 0.000000 19 H 2.140783 1.079664 1.801087 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 16 0 -1.619084 0.112604 -0.437648 2 8 0 -1.899100 1.497804 -0.630770 3 8 0 -0.791608 -0.817716 -1.218433 4 6 0 0.771155 0.805889 0.680122 5 6 0 1.420731 0.002707 -0.389382 6 1 0 -0.828350 0.699385 2.175634 7 6 0 -0.272072 0.098795 1.455300 8 6 0 0.915980 -1.388924 -0.532639 9 6 0 0.407937 -2.052474 0.580418 10 6 0 -0.210760 -1.280677 1.587012 11 1 0 1.208544 -1.936232 -1.430545 12 1 0 0.350314 -3.135222 0.606725 13 1 0 -0.738512 -1.783560 2.397848 14 6 0 2.405460 0.457079 -1.176509 15 1 0 2.866387 -0.132877 -1.955770 16 1 0 2.818896 1.453397 -1.098425 17 6 0 1.104548 2.075850 0.954257 18 1 0 0.630656 2.659110 1.730005 19 1 0 1.865198 2.624157 0.419051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2966625 1.1002006 0.9356494 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5006385970 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000706 -0.002030 -0.004769 Ang= -0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953729000344E-02 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001005065 0.000360574 -0.000606157 2 8 0.000113310 -0.000162883 0.000047993 3 8 -0.000114357 -0.000106077 -0.000036251 4 6 -0.000107471 -0.000075185 -0.000007449 5 6 0.000181028 0.000081016 -0.000019471 6 1 0.000019358 -0.000021009 0.000068996 7 6 0.000620949 -0.000593528 0.000421381 8 6 0.000222047 -0.000119849 0.000477760 9 6 -0.000090205 0.000115599 -0.000133800 10 6 0.000162765 0.000460205 -0.000135082 11 1 0.000134294 -0.000105528 0.000096776 12 1 -0.000084928 0.000040445 -0.000023241 13 1 -0.000042716 -0.000026847 -0.000072155 14 6 -0.000024435 0.000052200 -0.000086630 15 1 0.000012554 0.000001887 0.000003349 16 1 0.000004115 0.000007158 0.000001074 17 6 -0.000009233 0.000092684 -0.000013176 18 1 0.000003577 0.000002761 -0.000004564 19 1 0.000004411 -0.000003623 0.000020649 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005065 RMS 0.000237562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000721382 RMS 0.000126978 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03118 0.00318 0.00810 0.01006 0.01119 Eigenvalues --- 0.01550 0.01628 0.01765 0.01831 0.01877 Eigenvalues --- 0.01925 0.02118 0.02408 0.02692 0.03315 Eigenvalues --- 0.04151 0.04412 0.04467 0.05424 0.05954 Eigenvalues --- 0.06591 0.07522 0.08539 0.08593 0.09842 Eigenvalues --- 0.10360 0.10695 0.10728 0.10836 0.12767 Eigenvalues --- 0.14633 0.15067 0.17245 0.25949 0.26087 Eigenvalues --- 0.26778 0.26839 0.26922 0.27684 0.27920 Eigenvalues --- 0.28015 0.33207 0.35369 0.37108 0.39529 Eigenvalues --- 0.45208 0.51368 0.56527 0.62227 0.75442 Eigenvalues --- 0.76343 Eigenvectors required to have negative eigenvalues: R4 R3 D27 D30 D44 1 0.72782 0.35617 0.19317 0.18894 -0.18145 D45 D38 D39 A17 R2 1 -0.17051 0.12545 0.12422 -0.11022 -0.10808 RFO step: Lambda0=1.342607414D-05 Lambda=-1.74414885D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00261403 RMS(Int)= 0.00001001 Iteration 2 RMS(Cart)= 0.00000900 RMS(Int)= 0.00000585 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69542 -0.00020 0.00000 -0.00004 -0.00004 2.69538 R2 2.77721 0.00022 0.00000 0.00355 0.00355 2.78077 R3 4.39047 0.00072 0.00000 0.00409 0.00409 4.39456 R4 3.64107 0.00042 0.00000 -0.01810 -0.01810 3.62297 R5 2.80984 0.00002 0.00000 0.00012 0.00012 2.80996 R6 2.79603 0.00002 0.00000 -0.00040 -0.00040 2.79563 R7 2.53470 0.00009 0.00000 0.00013 0.00013 2.53483 R8 2.81051 0.00009 0.00000 0.00078 0.00079 2.81130 R9 2.53231 0.00007 0.00000 -0.00012 -0.00012 2.53220 R10 2.06061 0.00002 0.00000 0.00002 0.00002 2.06063 R11 2.62124 -0.00048 0.00000 0.00037 0.00037 2.62161 R12 2.63025 -0.00032 0.00000 0.00179 0.00179 2.63204 R13 2.06264 0.00001 0.00000 0.00036 0.00036 2.06300 R14 2.66692 -0.00023 0.00000 -0.00260 -0.00261 2.66431 R15 2.04960 -0.00005 0.00000 -0.00030 -0.00030 2.04930 R16 2.06047 -0.00002 0.00000 0.00014 0.00014 2.06061 R17 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 R18 2.04377 0.00001 0.00000 0.00008 0.00008 2.04385 R19 2.04104 0.00000 0.00000 -0.00006 -0.00006 2.04098 R20 2.04027 -0.00001 0.00000 -0.00012 -0.00012 2.04015 A1 2.28282 0.00011 0.00000 -0.00199 -0.00203 2.28079 A2 1.80278 0.00010 0.00000 -0.00124 -0.00126 1.80151 A3 1.67363 -0.00037 0.00000 -0.00624 -0.00623 1.66740 A4 2.09159 0.00016 0.00000 0.00623 0.00623 2.09782 A5 2.01166 -0.00001 0.00000 -0.00028 -0.00028 2.01137 A6 2.15299 0.00000 0.00000 -0.00025 -0.00025 2.15274 A7 2.11841 0.00001 0.00000 0.00055 0.00056 2.11897 A8 2.01137 -0.00017 0.00000 -0.00123 -0.00124 2.01013 A9 2.16563 0.00006 0.00000 0.00066 0.00066 2.16629 A10 2.10608 0.00011 0.00000 0.00061 0.00061 2.10669 A11 1.54988 0.00011 0.00000 0.00019 0.00018 1.55006 A12 1.81232 -0.00011 0.00000 0.00200 0.00200 1.81432 A13 1.67991 0.00005 0.00000 -0.00045 -0.00045 1.67947 A14 2.02926 -0.00002 0.00000 -0.00037 -0.00036 2.02889 A15 2.08731 0.00002 0.00000 0.00090 0.00090 2.08821 A16 2.10317 -0.00001 0.00000 -0.00112 -0.00113 2.10204 A17 1.62849 0.00005 0.00000 0.00370 0.00369 1.63218 A18 1.67345 -0.00008 0.00000 -0.00097 -0.00097 1.67249 A19 1.66433 0.00004 0.00000 0.00511 0.00512 1.66945 A20 2.08625 0.00009 0.00000 0.00017 0.00017 2.08642 A21 2.04593 0.00000 0.00000 -0.00008 -0.00010 2.04583 A22 2.11372 -0.00009 0.00000 -0.00233 -0.00235 2.11137 A23 2.05972 0.00001 0.00000 -0.00093 -0.00094 2.05879 A24 2.11146 0.00002 0.00000 -0.00031 -0.00031 2.11115 A25 2.10059 -0.00002 0.00000 0.00117 0.00117 2.10176 A26 2.08923 0.00010 0.00000 0.00010 0.00010 2.08933 A27 2.10353 -0.00003 0.00000 -0.00047 -0.00047 2.10306 A28 2.08331 -0.00007 0.00000 0.00029 0.00029 2.08361 A29 2.15544 0.00001 0.00000 0.00018 0.00018 2.15563 A30 2.15420 0.00000 0.00000 -0.00021 -0.00021 2.15399 A31 1.97354 -0.00001 0.00000 0.00003 0.00003 1.97357 A32 2.15200 0.00000 0.00000 -0.00006 -0.00006 2.15194 A33 2.15872 0.00001 0.00000 0.00010 0.00010 2.15882 A34 1.97242 -0.00001 0.00000 -0.00004 -0.00004 1.97238 D1 1.85636 -0.00016 0.00000 -0.01193 -0.01193 1.84444 D2 -0.11981 0.00000 0.00000 -0.00309 -0.00310 -0.12291 D3 -1.15634 0.00005 0.00000 0.00728 0.00727 -1.14907 D4 0.88205 0.00004 0.00000 0.00715 0.00714 0.88920 D5 3.03865 0.00001 0.00000 0.00637 0.00636 3.04500 D6 1.18886 0.00005 0.00000 0.00194 0.00193 1.19080 D7 -3.05593 0.00004 0.00000 0.00181 0.00181 -3.05412 D8 -0.89933 0.00001 0.00000 0.00103 0.00102 -0.89831 D9 -0.98177 -0.00008 0.00000 0.00333 0.00335 -0.97842 D10 1.11530 0.00001 0.00000 0.00395 0.00396 1.11926 D11 -3.03693 -0.00009 0.00000 0.00232 0.00232 -3.03461 D12 0.01116 0.00000 0.00000 0.00352 0.00352 0.01467 D13 -3.11507 0.00001 0.00000 0.00102 0.00102 -3.11405 D14 3.13577 -0.00005 0.00000 0.00521 0.00521 3.14098 D15 0.00954 -0.00004 0.00000 0.00271 0.00271 0.01225 D16 -1.20832 -0.00017 0.00000 -0.00100 -0.00100 -1.20932 D17 -3.03847 -0.00009 0.00000 -0.00330 -0.00330 -3.04177 D18 0.47611 -0.00005 0.00000 -0.00138 -0.00138 0.47474 D19 1.94989 -0.00012 0.00000 -0.00265 -0.00265 1.94724 D20 0.11973 -0.00004 0.00000 -0.00494 -0.00494 0.11479 D21 -2.64887 0.00000 0.00000 -0.00302 -0.00302 -2.65189 D22 3.13928 0.00002 0.00000 -0.00077 -0.00077 3.13851 D23 0.00823 0.00001 0.00000 -0.00095 -0.00095 0.00728 D24 -0.02030 -0.00003 0.00000 0.00101 0.00101 -0.01929 D25 3.13184 -0.00004 0.00000 0.00083 0.00083 3.13267 D26 1.21342 0.00002 0.00000 -0.00313 -0.00313 1.21029 D27 -0.50865 0.00007 0.00000 -0.00419 -0.00419 -0.51284 D28 2.91955 0.00009 0.00000 0.00460 0.00460 2.92415 D29 -1.94297 0.00001 0.00000 -0.00072 -0.00073 -1.94369 D30 2.61815 0.00005 0.00000 -0.00178 -0.00178 2.61637 D31 -0.23683 0.00008 0.00000 0.00700 0.00700 -0.22983 D32 -3.13402 -0.00002 0.00000 0.00066 0.00066 -3.13336 D33 0.00484 -0.00001 0.00000 0.00126 0.00126 0.00610 D34 0.02373 0.00000 0.00000 -0.00195 -0.00195 0.02177 D35 -3.12059 0.00001 0.00000 -0.00135 -0.00135 -3.12194 D36 1.11809 0.00014 0.00000 -0.00049 -0.00050 1.11759 D37 -1.89490 0.00016 0.00000 0.00022 0.00022 -1.89468 D38 -0.49074 -0.00001 0.00000 -0.00057 -0.00057 -0.49131 D39 2.77945 0.00000 0.00000 0.00015 0.00015 2.77960 D40 3.03984 0.00003 0.00000 0.00125 0.00124 3.04108 D41 0.02685 0.00005 0.00000 0.00196 0.00196 0.02881 D42 -1.16717 -0.00008 0.00000 -0.00128 -0.00127 -1.16844 D43 1.81325 -0.00005 0.00000 -0.00170 -0.00170 1.81155 D44 0.52895 -0.00005 0.00000 0.00248 0.00249 0.53143 D45 -2.77382 -0.00002 0.00000 0.00206 0.00206 -2.77177 D46 -2.91064 -0.00006 0.00000 -0.00625 -0.00624 -2.91688 D47 0.06977 -0.00003 0.00000 -0.00667 -0.00667 0.06310 D48 -0.02162 0.00006 0.00000 -0.00005 -0.00005 -0.02168 D49 2.99286 0.00005 0.00000 -0.00082 -0.00082 2.99204 D50 -3.00308 0.00003 0.00000 0.00051 0.00051 -3.00257 D51 0.01140 0.00002 0.00000 -0.00025 -0.00025 0.01115 Item Value Threshold Converged? Maximum Force 0.000721 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.011783 0.001800 NO RMS Displacement 0.002615 0.001200 NO Predicted change in Energy=-2.012031D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.600054 -0.139767 -0.504888 2 8 0 -2.080170 1.193361 -0.668243 3 8 0 -0.608513 -0.903714 -1.278581 4 6 0 0.619302 0.878316 0.716525 5 6 0 1.418599 0.225153 -0.353793 6 1 0 -0.984016 0.469066 2.154008 7 6 0 -0.321263 -0.010707 1.433150 8 6 0 1.139544 -1.221731 -0.558309 9 6 0 0.710751 -1.997063 0.516369 10 6 0 -0.048486 -1.367880 1.524082 11 1 0 1.544452 -1.685799 -1.459685 12 1 0 0.822848 -3.075645 0.505977 13 1 0 -0.514450 -1.975162 2.300689 14 6 0 2.342831 0.854746 -1.092004 15 1 0 2.913064 0.371959 -1.872699 16 1 0 2.593221 1.899645 -0.968485 17 6 0 0.738810 2.174899 1.038826 18 1 0 0.155891 2.649210 1.814530 19 1 0 1.418177 2.854251 0.546404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426334 0.000000 3 O 1.471519 2.633631 0.000000 4 C 2.730180 3.050243 2.943401 0.000000 5 C 3.044382 3.643856 2.497750 1.486969 0.000000 6 H 2.796410 3.113079 3.715938 2.191911 3.481539 7 C 2.325501 2.993224 2.869401 1.479384 2.505177 8 C 2.945997 4.026328 1.917194 2.511185 1.487673 9 C 3.135655 4.401290 2.481474 2.883788 2.489272 10 C 2.834139 3.936240 2.895514 2.478606 2.866445 11 H 3.631772 4.696151 2.297763 3.488048 2.211465 12 H 3.938487 5.294405 3.154477 3.964791 3.462570 13 H 3.523985 4.615796 3.737381 3.455041 3.952763 14 C 4.108540 4.456139 3.440556 2.498376 1.339981 15 H 4.743522 5.201712 3.792338 3.495973 2.135897 16 H 4.685902 4.735987 4.266859 2.789037 2.135769 17 C 3.634697 3.438626 4.082097 1.341375 2.490584 18 H 4.030066 3.644670 4.772307 2.134579 3.488854 19 H 4.379392 4.058615 4.643312 2.138097 2.778941 6 7 8 9 10 6 H 0.000000 7 C 1.090440 0.000000 8 C 3.837313 2.750718 0.000000 9 C 3.411142 2.418915 1.392816 0.000000 10 C 2.155549 1.387297 2.401901 1.409893 0.000000 11 H 4.908704 3.828228 1.091691 2.167195 3.397263 12 H 4.306477 3.400365 2.161018 1.084441 2.170765 13 H 2.493242 2.156160 3.387805 2.164578 1.090427 14 C 4.664038 3.771314 2.458553 3.658328 4.183583 15 H 5.604555 4.640684 2.722653 4.021206 4.830729 16 H 4.959148 4.232200 3.467623 4.575240 4.885512 17 C 2.668638 2.460919 3.774722 4.204642 3.661502 18 H 2.483477 2.729154 4.645656 4.856021 4.032758 19 H 3.747536 3.466980 4.232217 4.902714 4.575297 11 12 13 14 15 11 H 0.000000 12 H 2.513208 0.000000 13 H 4.296885 2.494077 0.000000 14 C 2.688302 4.506868 5.261444 0.000000 15 H 2.505603 4.681140 5.888463 1.080618 0.000000 16 H 3.767838 5.482861 5.946364 1.081558 1.803810 17 C 4.668684 5.278182 4.515082 2.975924 4.056470 18 H 5.607218 5.910254 4.697927 4.055952 5.136490 19 H 4.965118 5.959842 5.489607 2.745430 3.774722 16 17 18 19 16 H 0.000000 17 C 2.746616 0.000000 18 H 3.774599 1.080038 0.000000 19 H 2.141703 1.079600 1.800986 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 16 0 -1.620430 0.119393 -0.438688 2 8 0 -1.886728 1.507086 -0.633165 3 8 0 -0.790752 -0.816016 -1.214584 4 6 0 0.773580 0.802294 0.682136 5 6 0 1.421133 -0.001476 -0.388240 6 1 0 -0.824332 0.697759 2.178874 7 6 0 -0.271819 0.097086 1.455700 8 6 0 0.907688 -1.389977 -0.535244 9 6 0 0.397610 -2.054955 0.577214 10 6 0 -0.216397 -1.283089 1.584694 11 1 0 1.202145 -1.938917 -1.431764 12 1 0 0.335546 -3.137374 0.600210 13 1 0 -0.746509 -1.784900 2.394755 14 6 0 2.408236 0.449787 -1.174076 15 1 0 2.866941 -0.140713 -1.954225 16 1 0 2.826412 1.443971 -1.093492 17 6 0 1.109648 2.071558 0.956570 18 1 0 0.636901 2.655592 1.732391 19 1 0 1.871542 2.618369 0.421733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2963810 1.1016776 0.9359994 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5704936439 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000536 0.000436 0.001959 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953597791221E-02 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000087075 0.000072433 0.000081057 2 8 -0.000033784 0.000020570 -0.000002068 3 8 0.000008837 -0.000124175 -0.000207485 4 6 -0.000009764 -0.000006268 -0.000024886 5 6 0.000062241 0.000034579 0.000015488 6 1 0.000003677 0.000003723 0.000020797 7 6 -0.000078845 0.000031986 0.000006074 8 6 -0.000097942 0.000123547 -0.000094094 9 6 0.000041111 -0.000123791 0.000153901 10 6 0.000014656 -0.000032417 0.000057137 11 1 -0.000009476 0.000000441 -0.000018518 12 1 0.000001527 -0.000008035 0.000000357 13 1 -0.000002734 -0.000000025 0.000001506 14 6 -0.000001500 0.000003677 -0.000006771 15 1 0.000000941 0.000000927 0.000000877 16 1 0.000000416 0.000000960 -0.000001922 17 6 0.000012056 0.000001196 0.000017853 18 1 -0.000000546 -0.000000007 -0.000000553 19 1 0.000002054 0.000000681 0.000001251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207485 RMS 0.000055140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187679 RMS 0.000033280 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03244 0.00306 0.00788 0.01010 0.01151 Eigenvalues --- 0.01506 0.01646 0.01765 0.01842 0.01880 Eigenvalues --- 0.01923 0.02213 0.02415 0.02703 0.03337 Eigenvalues --- 0.04282 0.04417 0.04476 0.05413 0.05955 Eigenvalues --- 0.06689 0.07508 0.08539 0.08593 0.09833 Eigenvalues --- 0.10359 0.10696 0.10728 0.10836 0.12765 Eigenvalues --- 0.14628 0.15065 0.17245 0.25948 0.26088 Eigenvalues --- 0.26778 0.26839 0.26922 0.27684 0.27920 Eigenvalues --- 0.28015 0.33211 0.35367 0.37102 0.39523 Eigenvalues --- 0.45205 0.51372 0.56530 0.62294 0.75442 Eigenvalues --- 0.76343 Eigenvectors required to have negative eigenvalues: R4 R3 D27 D30 D44 1 0.72039 0.34020 0.20167 0.19418 -0.18699 D45 D38 D39 A17 R2 1 -0.17470 0.11847 0.11831 -0.11743 -0.11013 RFO step: Lambda0=1.014217620D-07 Lambda=-1.55806659D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105094 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69538 0.00003 0.00000 -0.00008 -0.00008 2.69530 R2 2.78077 0.00011 0.00000 -0.00027 -0.00027 2.78049 R3 4.39456 0.00000 0.00000 0.00152 0.00152 4.39608 R4 3.62297 0.00002 0.00000 0.00226 0.00226 3.62523 R5 2.80996 0.00001 0.00000 0.00006 0.00006 2.81002 R6 2.79563 0.00002 0.00000 0.00001 0.00001 2.79564 R7 2.53483 0.00001 0.00000 0.00002 0.00002 2.53485 R8 2.81130 0.00004 0.00000 0.00008 0.00008 2.81137 R9 2.53220 0.00001 0.00000 0.00000 0.00000 2.53220 R10 2.06063 0.00001 0.00000 -0.00001 -0.00001 2.06062 R11 2.62161 0.00005 0.00000 -0.00014 -0.00014 2.62148 R12 2.63204 0.00019 0.00000 0.00006 0.00006 2.63210 R13 2.06300 0.00001 0.00000 0.00001 0.00001 2.06301 R14 2.66431 0.00003 0.00000 0.00032 0.00032 2.66463 R15 2.04930 0.00001 0.00000 0.00000 0.00000 2.04929 R16 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06059 R17 2.04207 0.00000 0.00000 0.00001 0.00001 2.04208 R18 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.04098 0.00000 0.00000 0.00000 0.00000 2.04098 R20 2.04015 0.00000 0.00000 0.00001 0.00001 2.04016 A1 2.28079 0.00000 0.00000 0.00061 0.00061 2.28140 A2 1.80151 -0.00002 0.00000 0.00060 0.00060 1.80211 A3 1.66740 0.00010 0.00000 0.00206 0.00206 1.66946 A4 2.09782 -0.00012 0.00000 -0.00286 -0.00286 2.09496 A5 2.01137 0.00003 0.00000 0.00005 0.00005 2.01143 A6 2.15274 -0.00001 0.00000 0.00000 0.00000 2.15275 A7 2.11897 -0.00002 0.00000 -0.00006 -0.00006 2.11891 A8 2.01013 -0.00001 0.00000 0.00000 0.00000 2.01014 A9 2.16629 0.00001 0.00000 -0.00001 -0.00001 2.16627 A10 2.10669 0.00001 0.00000 0.00001 0.00001 2.10671 A11 1.55006 -0.00005 0.00000 -0.00116 -0.00116 1.54890 A12 1.81432 0.00003 0.00000 0.00047 0.00047 1.81479 A13 1.67947 0.00003 0.00000 0.00026 0.00026 1.67972 A14 2.02889 0.00000 0.00000 0.00017 0.00017 2.02907 A15 2.08821 0.00001 0.00000 -0.00005 -0.00005 2.08815 A16 2.10204 -0.00001 0.00000 0.00002 0.00002 2.10206 A17 1.63218 0.00003 0.00000 0.00077 0.00077 1.63296 A18 1.67249 0.00006 0.00000 0.00090 0.00090 1.67339 A19 1.66945 -0.00005 0.00000 -0.00104 -0.00104 1.66841 A20 2.08642 -0.00002 0.00000 -0.00017 -0.00016 2.08625 A21 2.04583 0.00001 0.00000 -0.00003 -0.00003 2.04580 A22 2.11137 0.00000 0.00000 0.00001 0.00001 2.11138 A23 2.05879 -0.00002 0.00000 -0.00007 -0.00007 2.05872 A24 2.11115 0.00001 0.00000 0.00002 0.00002 2.11117 A25 2.10176 0.00001 0.00000 -0.00004 -0.00004 2.10172 A26 2.08933 -0.00001 0.00000 0.00004 0.00004 2.08937 A27 2.10306 0.00000 0.00000 0.00004 0.00004 2.10311 A28 2.08361 0.00000 0.00000 -0.00009 -0.00009 2.08352 A29 2.15563 0.00000 0.00000 -0.00002 -0.00002 2.15561 A30 2.15399 0.00000 0.00000 0.00003 0.00003 2.15401 A31 1.97357 0.00000 0.00000 0.00000 0.00000 1.97356 A32 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A33 2.15882 0.00000 0.00000 0.00001 0.00001 2.15883 A34 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 1.84444 0.00004 0.00000 0.00093 0.00094 1.84537 D2 -0.12291 -0.00003 0.00000 -0.00220 -0.00220 -0.12511 D3 -1.14907 -0.00001 0.00000 0.00013 0.00013 -1.14894 D4 0.88920 -0.00002 0.00000 0.00005 0.00005 0.88924 D5 3.04500 -0.00001 0.00000 0.00031 0.00031 3.04531 D6 1.19080 0.00002 0.00000 0.00188 0.00188 1.19268 D7 -3.05412 0.00001 0.00000 0.00180 0.00180 -3.05232 D8 -0.89831 0.00002 0.00000 0.00206 0.00206 -0.89625 D9 -0.97842 0.00002 0.00000 0.00188 0.00188 -0.97654 D10 1.11926 0.00001 0.00000 0.00195 0.00195 1.12122 D11 -3.03461 0.00001 0.00000 0.00193 0.00193 -3.03268 D12 0.01467 0.00001 0.00000 -0.00031 -0.00031 0.01437 D13 -3.11405 0.00001 0.00000 -0.00062 -0.00062 -3.11467 D14 3.14098 0.00001 0.00000 -0.00053 -0.00053 3.14045 D15 0.01225 0.00001 0.00000 -0.00084 -0.00084 0.01141 D16 -1.20932 0.00001 0.00000 0.00062 0.00062 -1.20870 D17 -3.04177 0.00001 0.00000 0.00066 0.00067 -3.04110 D18 0.47474 0.00002 0.00000 0.00026 0.00026 0.47499 D19 1.94724 0.00002 0.00000 0.00084 0.00084 1.94808 D20 0.11479 0.00001 0.00000 0.00088 0.00088 0.11567 D21 -2.65189 0.00003 0.00000 0.00047 0.00047 -2.65142 D22 3.13851 0.00000 0.00000 0.00004 0.00004 3.13855 D23 0.00728 0.00000 0.00000 -0.00003 -0.00003 0.00724 D24 -0.01929 0.00000 0.00000 -0.00019 -0.00019 -0.01948 D25 3.13267 0.00000 0.00000 -0.00027 -0.00027 3.13240 D26 1.21029 0.00005 0.00000 0.00135 0.00135 1.21164 D27 -0.51284 -0.00003 0.00000 -0.00012 -0.00012 -0.51296 D28 2.92415 0.00000 0.00000 0.00057 0.00057 2.92472 D29 -1.94369 0.00005 0.00000 0.00166 0.00165 -1.94204 D30 2.61637 -0.00003 0.00000 0.00018 0.00018 2.61655 D31 -0.22983 0.00001 0.00000 0.00088 0.00088 -0.22895 D32 -3.13336 0.00000 0.00000 0.00009 0.00009 -3.13327 D33 0.00610 0.00000 0.00000 0.00022 0.00022 0.00633 D34 0.02177 0.00000 0.00000 -0.00024 -0.00024 0.02153 D35 -3.12194 0.00000 0.00000 -0.00011 -0.00011 -3.12206 D36 1.11759 -0.00004 0.00000 -0.00089 -0.00089 1.11670 D37 -1.89468 -0.00004 0.00000 -0.00080 -0.00080 -1.89548 D38 -0.49131 -0.00001 0.00000 0.00031 0.00031 -0.49100 D39 2.77960 0.00000 0.00000 0.00040 0.00040 2.78000 D40 3.04108 0.00001 0.00000 -0.00014 -0.00014 3.04094 D41 0.02881 0.00001 0.00000 -0.00006 -0.00006 0.02876 D42 -1.16844 -0.00002 0.00000 -0.00072 -0.00072 -1.16916 D43 1.81155 -0.00003 0.00000 -0.00131 -0.00131 1.81024 D44 0.53143 0.00004 0.00000 0.00067 0.00067 0.53211 D45 -2.77177 0.00003 0.00000 0.00009 0.00009 -2.77168 D46 -2.91688 0.00000 0.00000 -0.00005 -0.00005 -2.91694 D47 0.06310 -0.00001 0.00000 -0.00064 -0.00064 0.06247 D48 -0.02168 -0.00002 0.00000 -0.00077 -0.00077 -0.02245 D49 2.99204 -0.00002 0.00000 -0.00085 -0.00085 2.99119 D50 -3.00257 -0.00001 0.00000 -0.00020 -0.00020 -3.00277 D51 0.01115 -0.00001 0.00000 -0.00027 -0.00027 0.01088 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004166 0.001800 NO RMS Displacement 0.001051 0.001200 YES Predicted change in Energy=-7.282773D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.598527 -0.138989 -0.506248 2 8 0 -2.078515 1.194036 -0.670447 3 8 0 -0.609425 -0.905135 -1.280611 4 6 0 0.619242 0.878258 0.716995 5 6 0 1.418202 0.225176 -0.353665 6 1 0 -0.984232 0.468955 2.154465 7 6 0 -0.321229 -0.010738 1.433793 8 6 0 1.139252 -1.221788 -0.558060 9 6 0 0.711143 -1.997035 0.516996 10 6 0 -0.048389 -1.367825 1.524707 11 1 0 1.544335 -1.685908 -1.459341 12 1 0 0.823424 -3.075598 0.506750 13 1 0 -0.514475 -1.975222 2.301140 14 6 0 2.341798 0.854986 -1.092491 15 1 0 2.911718 0.372275 -1.873470 16 1 0 2.592027 1.899950 -0.969175 17 6 0 0.739123 2.174733 1.039634 18 1 0 0.156477 2.648955 1.815600 19 1 0 1.418588 2.854055 0.547300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426291 0.000000 3 O 1.471374 2.633828 0.000000 4 C 2.729398 3.050018 2.946277 0.000000 5 C 3.042459 3.642262 2.499621 1.486999 0.000000 6 H 2.797561 3.115017 3.718650 2.192026 3.481643 7 C 2.326305 2.994555 2.872454 1.479391 2.505251 8 C 2.944584 4.025279 1.918390 2.511249 1.487715 9 C 3.135911 4.401721 2.483452 2.883705 2.489218 10 C 2.835092 3.937417 2.898043 2.478512 2.866501 11 H 3.630279 4.694835 2.297875 3.488149 2.211486 12 H 3.938995 5.294981 3.155729 3.964703 3.462540 13 H 3.525386 4.617440 3.739391 3.455022 3.952846 14 C 4.105829 4.453341 3.441385 2.498396 1.339982 15 H 4.740570 5.198556 3.792322 3.495994 2.135892 16 H 4.683195 4.733024 4.267879 2.789069 2.135786 17 C 3.634236 3.438784 4.085060 1.341386 2.490623 18 H 4.030341 3.645875 4.775425 2.134584 3.488891 19 H 4.378500 4.058116 4.646032 2.138113 2.778982 6 7 8 9 10 6 H 0.000000 7 C 1.090434 0.000000 8 C 3.837394 2.750842 0.000000 9 C 3.411262 2.419026 1.392850 0.000000 10 C 2.155495 1.387226 2.402029 1.410063 0.000000 11 H 4.908837 3.828413 1.091699 2.167237 3.397424 12 H 4.306558 3.400442 2.161059 1.084440 2.170894 13 H 2.493228 2.156116 3.387847 2.164668 1.090420 14 C 4.664142 3.771379 2.458602 3.658347 4.183732 15 H 5.604645 4.640758 2.722678 4.021255 4.830921 16 H 4.959285 4.232262 3.467682 4.575250 4.885653 17 C 2.668798 2.460892 3.774796 4.204472 3.661310 18 H 2.483636 2.729092 4.645725 4.855847 4.032507 19 H 3.747697 3.466969 4.232298 4.902497 4.575109 11 12 13 14 15 11 H 0.000000 12 H 2.513258 0.000000 13 H 4.296932 2.494121 0.000000 14 C 2.688246 4.506941 5.261664 0.000000 15 H 2.505465 4.681265 5.888711 1.080624 0.000000 16 H 3.767797 5.482917 5.946619 1.081560 1.803813 17 C 4.668810 5.277978 4.514979 2.975946 4.056501 18 H 5.607354 5.910026 4.697759 4.055976 5.136522 19 H 4.965248 5.959585 5.489500 2.745452 3.774758 16 17 18 19 16 H 0.000000 17 C 2.746647 0.000000 18 H 3.774637 1.080040 0.000000 19 H 2.141722 1.079604 1.800993 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 16 0 -1.619561 0.121486 -0.437588 2 8 0 -1.884778 1.509348 -0.632023 3 8 0 -0.794504 -0.816158 -1.215436 4 6 0 0.774864 0.801274 0.682336 5 6 0 1.419989 -0.002532 -0.389520 6 1 0 -0.821383 0.697561 2.181075 7 6 0 -0.270073 0.096720 1.457132 8 6 0 0.905200 -1.390605 -0.536290 9 6 0 0.396654 -2.055576 0.576915 10 6 0 -0.215652 -1.283482 1.585492 11 1 0 1.198180 -1.939533 -1.433310 12 1 0 0.333833 -3.137955 0.599705 13 1 0 -0.745322 -1.785233 2.395869 14 6 0 2.405874 0.448452 -1.177046 15 1 0 2.862740 -0.142037 -1.958292 16 1 0 2.824893 1.442311 -1.096809 17 6 0 1.112790 2.069971 0.957167 18 1 0 0.641829 2.654000 1.734078 19 1 0 1.874586 2.616263 0.421652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954467 1.1018046 0.9363937 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5511870497 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000149 -0.000493 0.000500 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953556783293E-02 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000130355 -0.000002769 -0.000037176 2 8 0.000014781 -0.000008765 0.000004213 3 8 0.000054735 0.000039874 0.000034804 4 6 0.000000652 -0.000004975 -0.000025214 5 6 -0.000063164 -0.000008531 -0.000033014 6 1 -0.000005006 0.000006425 -0.000005818 7 6 0.000050347 -0.000045745 0.000018654 8 6 0.000100274 -0.000045538 0.000099753 9 6 -0.000007640 0.000026565 -0.000079737 10 6 -0.000013520 0.000052595 0.000011823 11 1 -0.000018632 0.000004242 -0.000009062 12 1 -0.000001570 -0.000000517 0.000001258 13 1 0.000001735 -0.000001490 0.000001849 14 6 0.000003568 -0.000003828 0.000005070 15 1 -0.000001329 0.000000336 -0.000001708 16 1 0.000001678 -0.000000173 0.000001775 17 6 0.000013668 -0.000007694 0.000013176 18 1 -0.000000108 0.000000120 -0.000001133 19 1 -0.000000114 -0.000000133 0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130355 RMS 0.000034696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066376 RMS 0.000015902 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03137 0.00195 0.00884 0.01114 0.01176 Eigenvalues --- 0.01478 0.01637 0.01768 0.01812 0.01921 Eigenvalues --- 0.01928 0.02265 0.02419 0.02742 0.03341 Eigenvalues --- 0.04402 0.04449 0.04843 0.05600 0.05966 Eigenvalues --- 0.07229 0.07531 0.08539 0.08593 0.09823 Eigenvalues --- 0.10365 0.10703 0.10728 0.10837 0.12789 Eigenvalues --- 0.14634 0.15064 0.17244 0.25950 0.26090 Eigenvalues --- 0.26780 0.26839 0.26922 0.27684 0.27920 Eigenvalues --- 0.28015 0.33225 0.35394 0.37112 0.39522 Eigenvalues --- 0.45251 0.51384 0.56562 0.62642 0.75443 Eigenvalues --- 0.76358 Eigenvectors required to have negative eigenvalues: R4 R3 D27 D30 D44 1 0.71744 0.36714 0.19520 0.19397 -0.17373 D45 D39 D38 R2 A17 1 -0.17078 0.12358 0.12201 -0.10947 -0.10355 RFO step: Lambda0=6.238543719D-08 Lambda=-3.34381943D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034577 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69530 -0.00001 0.00000 0.00005 0.00005 2.69535 R2 2.78049 0.00002 0.00000 0.00026 0.00026 2.78075 R3 4.39608 0.00005 0.00000 -0.00022 -0.00022 4.39586 R4 3.62523 0.00000 0.00000 -0.00152 -0.00152 3.62371 R5 2.81002 -0.00002 0.00000 -0.00005 -0.00005 2.80998 R6 2.79564 0.00000 0.00000 0.00002 0.00002 2.79566 R7 2.53485 0.00000 0.00000 -0.00001 -0.00001 2.53484 R8 2.81137 -0.00003 0.00000 -0.00003 -0.00003 2.81134 R9 2.53220 0.00000 0.00000 0.00000 0.00000 2.53219 R10 2.06062 0.00000 0.00000 0.00001 0.00001 2.06063 R11 2.62148 -0.00004 0.00000 0.00004 0.00004 2.62152 R12 2.63210 -0.00007 0.00000 0.00004 0.00004 2.63215 R13 2.06301 0.00000 0.00000 0.00002 0.00002 2.06303 R14 2.66463 0.00002 0.00000 -0.00010 -0.00010 2.66453 R15 2.04929 0.00000 0.00000 -0.00001 -0.00001 2.04929 R16 2.06059 0.00000 0.00000 0.00001 0.00001 2.06061 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04097 R20 2.04016 0.00000 0.00000 0.00000 0.00000 2.04015 A1 2.28140 0.00000 0.00000 -0.00040 -0.00040 2.28100 A2 1.80211 0.00001 0.00000 -0.00040 -0.00040 1.80171 A3 1.66946 -0.00006 0.00000 -0.00082 -0.00082 1.66865 A4 2.09496 0.00006 0.00000 0.00105 0.00105 2.09601 A5 2.01143 0.00000 0.00000 -0.00001 -0.00001 2.01142 A6 2.15275 0.00000 0.00000 0.00001 0.00001 2.15276 A7 2.11891 0.00000 0.00000 0.00000 0.00000 2.11890 A8 2.01014 0.00000 0.00000 -0.00005 -0.00005 2.01008 A9 2.16627 0.00000 0.00000 0.00003 0.00003 2.16631 A10 2.10671 0.00000 0.00000 0.00002 0.00002 2.10673 A11 1.54890 0.00001 0.00000 0.00040 0.00040 1.54930 A12 1.81479 -0.00002 0.00000 -0.00016 -0.00016 1.81462 A13 1.67972 0.00001 0.00000 0.00008 0.00008 1.67980 A14 2.02907 0.00000 0.00000 -0.00005 -0.00005 2.02902 A15 2.08815 -0.00001 0.00000 -0.00009 -0.00009 2.08806 A16 2.10206 0.00000 0.00000 0.00002 0.00002 2.10208 A17 1.63296 -0.00002 0.00000 -0.00036 -0.00036 1.63260 A18 1.67339 -0.00001 0.00000 0.00009 0.00009 1.67348 A19 1.66841 0.00001 0.00000 0.00003 0.00003 1.66844 A20 2.08625 0.00001 0.00000 0.00007 0.00007 2.08632 A21 2.04580 -0.00001 0.00000 -0.00001 -0.00001 2.04579 A22 2.11138 0.00000 0.00000 0.00001 0.00001 2.11139 A23 2.05872 0.00000 0.00000 -0.00005 -0.00005 2.05867 A24 2.11117 0.00000 0.00000 0.00002 0.00002 2.11119 A25 2.10172 0.00000 0.00000 0.00005 0.00005 2.10177 A26 2.08937 0.00000 0.00000 -0.00002 -0.00002 2.08935 A27 2.10311 0.00000 0.00000 -0.00001 -0.00001 2.10310 A28 2.08352 0.00000 0.00000 0.00004 0.00004 2.08355 A29 2.15561 0.00000 0.00000 0.00001 0.00001 2.15562 A30 2.15401 0.00000 0.00000 -0.00001 -0.00001 2.15400 A31 1.97356 0.00000 0.00000 0.00000 0.00000 1.97357 A32 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A33 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A34 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 1.84537 -0.00003 0.00000 -0.00082 -0.00082 1.84455 D2 -0.12511 0.00002 0.00000 0.00073 0.00073 -0.12438 D3 -1.14894 0.00000 0.00000 0.00027 0.00027 -1.14867 D4 0.88924 0.00001 0.00000 0.00031 0.00031 0.88956 D5 3.04531 0.00001 0.00000 0.00031 0.00031 3.04562 D6 1.19268 -0.00002 0.00000 -0.00066 -0.00066 1.19202 D7 -3.05232 -0.00001 0.00000 -0.00062 -0.00062 -3.05293 D8 -0.89625 -0.00001 0.00000 -0.00061 -0.00061 -0.89686 D9 -0.97654 -0.00002 0.00000 -0.00073 -0.00073 -0.97727 D10 1.12122 -0.00001 0.00000 -0.00071 -0.00071 1.12051 D11 -3.03268 -0.00001 0.00000 -0.00067 -0.00067 -3.03335 D12 0.01437 -0.00001 0.00000 -0.00044 -0.00044 0.01392 D13 -3.11467 0.00000 0.00000 -0.00011 -0.00011 -3.11479 D14 3.14045 -0.00002 0.00000 -0.00075 -0.00075 3.13970 D15 0.01141 -0.00001 0.00000 -0.00042 -0.00042 0.01099 D16 -1.20870 -0.00002 0.00000 0.00022 0.00022 -1.20848 D17 -3.04110 0.00000 0.00000 0.00020 0.00020 -3.04090 D18 0.47499 0.00000 0.00000 0.00053 0.00053 0.47552 D19 1.94808 -0.00001 0.00000 0.00052 0.00052 1.94860 D20 0.11567 0.00000 0.00000 0.00050 0.00050 0.11618 D21 -2.65142 0.00001 0.00000 0.00083 0.00083 -2.65059 D22 3.13855 0.00000 0.00000 0.00015 0.00015 3.13870 D23 0.00724 0.00000 0.00000 0.00022 0.00022 0.00747 D24 -0.01948 0.00000 0.00000 -0.00018 -0.00018 -0.01966 D25 3.13240 0.00000 0.00000 -0.00011 -0.00011 3.13229 D26 1.21164 0.00000 0.00000 0.00007 0.00007 1.21171 D27 -0.51296 0.00002 0.00000 0.00016 0.00016 -0.51279 D28 2.92472 -0.00001 0.00000 -0.00009 -0.00009 2.92464 D29 -1.94204 -0.00001 0.00000 -0.00025 -0.00025 -1.94229 D30 2.61655 0.00001 0.00000 -0.00016 -0.00016 2.61640 D31 -0.22895 -0.00002 0.00000 -0.00041 -0.00041 -0.22936 D32 -3.13327 0.00000 0.00000 -0.00011 -0.00011 -3.13338 D33 0.00633 0.00000 0.00000 -0.00021 -0.00021 0.00611 D34 0.02153 0.00001 0.00000 0.00024 0.00024 0.02177 D35 -3.12206 0.00001 0.00000 0.00014 0.00014 -3.12192 D36 1.11670 0.00002 0.00000 0.00017 0.00017 1.11687 D37 -1.89548 0.00002 0.00000 0.00011 0.00011 -1.89537 D38 -0.49100 0.00000 0.00000 -0.00033 -0.00033 -0.49133 D39 2.78000 0.00000 0.00000 -0.00038 -0.00038 2.77962 D40 3.04094 0.00000 0.00000 0.00003 0.00003 3.04097 D41 0.02876 0.00000 0.00000 -0.00003 -0.00003 0.02873 D42 -1.16916 0.00001 0.00000 0.00040 0.00040 -1.16875 D43 1.81024 0.00001 0.00000 0.00053 0.00053 1.81077 D44 0.53211 -0.00002 0.00000 0.00005 0.00005 0.53216 D45 -2.77168 -0.00001 0.00000 0.00018 0.00018 -2.77150 D46 -2.91694 0.00001 0.00000 0.00031 0.00031 -2.91663 D47 0.06247 0.00001 0.00000 0.00044 0.00044 0.06290 D48 -0.02245 0.00001 0.00000 0.00006 0.00006 -0.02239 D49 2.99119 0.00002 0.00000 0.00011 0.00011 2.99130 D50 -3.00277 0.00001 0.00000 -0.00007 -0.00007 -3.00284 D51 0.01088 0.00001 0.00000 -0.00002 -0.00002 0.01086 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001338 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-1.359994D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4263 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4714 -DE/DX = 0.0 ! ! R3 R(1,7) 2.3263 -DE/DX = 0.0 ! ! R4 R(3,8) 1.9184 -DE/DX = 0.0 ! ! R5 R(4,5) 1.487 -DE/DX = 0.0 ! ! R6 R(4,7) 1.4794 -DE/DX = 0.0 ! ! R7 R(4,17) 1.3414 -DE/DX = 0.0 ! ! R8 R(5,8) 1.4877 -DE/DX = 0.0 ! ! R9 R(5,14) 1.34 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0904 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3872 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3928 -DE/DX = -0.0001 ! ! R13 R(8,11) 1.0917 -DE/DX = 0.0 ! ! R14 R(9,10) 1.4101 -DE/DX = 0.0 ! ! R15 R(9,12) 1.0844 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0904 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0806 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,18) 1.08 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0796 -DE/DX = 0.0 ! ! A1 A(2,1,3) 130.7144 -DE/DX = 0.0 ! ! A2 A(2,1,7) 103.2534 -DE/DX = 0.0 ! ! A3 A(3,1,7) 95.6532 -DE/DX = -0.0001 ! ! A4 A(1,3,8) 120.0321 -DE/DX = 0.0001 ! ! A5 A(5,4,7) 115.2463 -DE/DX = 0.0 ! ! A6 A(5,4,17) 123.3432 -DE/DX = 0.0 ! ! A7 A(7,4,17) 121.4044 -DE/DX = 0.0 ! ! A8 A(4,5,8) 115.1723 -DE/DX = 0.0 ! ! A9 A(4,5,14) 124.1183 -DE/DX = 0.0 ! ! A10 A(8,5,14) 120.7054 -DE/DX = 0.0 ! ! A11 A(1,7,4) 88.7456 -DE/DX = 0.0 ! ! A12 A(1,7,6) 103.9796 -DE/DX = 0.0 ! ! A13 A(1,7,10) 96.2411 -DE/DX = 0.0 ! ! A14 A(4,7,6) 116.257 -DE/DX = 0.0 ! ! A15 A(4,7,10) 119.6425 -DE/DX = 0.0 ! ! A16 A(6,7,10) 120.4392 -DE/DX = 0.0 ! ! A17 A(3,8,5) 93.5616 -DE/DX = 0.0 ! ! A18 A(3,8,9) 95.8779 -DE/DX = 0.0 ! ! A19 A(3,8,11) 95.5927 -DE/DX = 0.0 ! ! A20 A(5,8,9) 119.5336 -DE/DX = 0.0 ! ! A21 A(5,8,11) 117.2157 -DE/DX = 0.0 ! ! A22 A(9,8,11) 120.9731 -DE/DX = 0.0 ! ! A23 A(8,9,10) 117.9561 -DE/DX = 0.0 ! ! A24 A(8,9,12) 120.9612 -DE/DX = 0.0 ! ! A25 A(10,9,12) 120.4199 -DE/DX = 0.0 ! ! A26 A(7,10,9) 119.7119 -DE/DX = 0.0 ! ! A27 A(7,10,13) 120.4992 -DE/DX = 0.0 ! ! A28 A(9,10,13) 119.3766 -DE/DX = 0.0 ! ! A29 A(5,14,15) 123.5073 -DE/DX = 0.0 ! ! A30 A(5,14,16) 123.4158 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.0768 -DE/DX = 0.0 ! ! A32 A(4,17,18) 123.2966 -DE/DX = 0.0 ! ! A33 A(4,17,19) 123.6918 -DE/DX = 0.0 ! ! A34 A(18,17,19) 113.0093 -DE/DX = 0.0 ! ! D1 D(2,1,3,8) 105.7321 -DE/DX = 0.0 ! ! D2 D(7,1,3,8) -7.1682 -DE/DX = 0.0 ! ! D3 D(2,1,7,4) -65.8297 -DE/DX = 0.0 ! ! D4 D(2,1,7,6) 50.9499 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 174.4835 -DE/DX = 0.0 ! ! D6 D(3,1,7,4) 68.3355 -DE/DX = 0.0 ! ! D7 D(3,1,7,6) -174.885 -DE/DX = 0.0 ! ! D8 D(3,1,7,10) -51.3514 -DE/DX = 0.0 ! ! D9 D(1,3,8,5) -55.9515 -DE/DX = 0.0 ! ! D10 D(1,3,8,9) 64.241 -DE/DX = 0.0 ! ! D11 D(1,3,8,11) -173.7596 -DE/DX = 0.0 ! ! D12 D(7,4,5,8) 0.8232 -DE/DX = 0.0 ! ! D13 D(7,4,5,14) -178.4577 -DE/DX = 0.0 ! ! D14 D(17,4,5,8) 179.9345 -DE/DX = 0.0 ! ! D15 D(17,4,5,14) 0.6536 -DE/DX = 0.0 ! ! D16 D(5,4,7,1) -69.2532 -DE/DX = 0.0 ! ! D17 D(5,4,7,6) -174.2423 -DE/DX = 0.0 ! ! D18 D(5,4,7,10) 27.215 -DE/DX = 0.0 ! ! D19 D(17,4,7,1) 111.6165 -DE/DX = 0.0 ! ! D20 D(17,4,7,6) 6.6275 -DE/DX = 0.0 ! ! D21 D(17,4,7,10) -151.9153 -DE/DX = 0.0 ! ! D22 D(5,4,17,18) 179.8255 -DE/DX = 0.0 ! ! D23 D(5,4,17,19) 0.415 -DE/DX = 0.0 ! ! D24 D(7,4,17,18) -1.1162 -DE/DX = 0.0 ! ! D25 D(7,4,17,19) 179.4733 -DE/DX = 0.0 ! ! D26 D(4,5,8,3) 69.4218 -DE/DX = 0.0 ! ! D27 D(4,5,8,9) -29.3903 -DE/DX = 0.0 ! ! D28 D(4,5,8,11) 167.5743 -DE/DX = 0.0 ! ! D29 D(14,5,8,3) -111.2706 -DE/DX = 0.0 ! ! D30 D(14,5,8,9) 149.9173 -DE/DX = 0.0 ! ! D31 D(14,5,8,11) -13.1181 -DE/DX = 0.0 ! ! D32 D(4,5,14,15) -179.5233 -DE/DX = 0.0 ! ! D33 D(4,5,14,16) 0.3624 -DE/DX = 0.0 ! ! D34 D(8,5,14,15) 1.2337 -DE/DX = 0.0 ! ! D35 D(8,5,14,16) -178.8807 -DE/DX = 0.0 ! ! D36 D(1,7,10,9) 63.9823 -DE/DX = 0.0 ! ! D37 D(1,7,10,13) -108.6032 -DE/DX = 0.0 ! ! D38 D(4,7,10,9) -28.1322 -DE/DX = 0.0 ! ! D39 D(4,7,10,13) 159.2824 -DE/DX = 0.0 ! ! D40 D(6,7,10,9) 174.233 -DE/DX = 0.0 ! ! D41 D(6,7,10,13) 1.6476 -DE/DX = 0.0 ! ! D42 D(3,8,9,10) -66.9879 -DE/DX = 0.0 ! ! D43 D(3,8,9,12) 103.7192 -DE/DX = 0.0 ! ! D44 D(5,8,9,10) 30.4876 -DE/DX = 0.0 ! ! D45 D(5,8,9,12) -158.8054 -DE/DX = 0.0 ! ! D46 D(11,8,9,10) -167.1281 -DE/DX = 0.0 ! ! D47 D(11,8,9,12) 3.579 -DE/DX = 0.0 ! ! D48 D(8,9,10,7) -1.2864 -DE/DX = 0.0 ! ! D49 D(8,9,10,13) 171.3827 -DE/DX = 0.0 ! ! D50 D(12,9,10,7) -172.0459 -DE/DX = 0.0 ! ! D51 D(12,9,10,13) 0.6233 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.598527 -0.138989 -0.506248 2 8 0 -2.078515 1.194036 -0.670447 3 8 0 -0.609425 -0.905135 -1.280611 4 6 0 0.619242 0.878258 0.716995 5 6 0 1.418202 0.225176 -0.353665 6 1 0 -0.984232 0.468955 2.154465 7 6 0 -0.321229 -0.010738 1.433793 8 6 0 1.139252 -1.221788 -0.558060 9 6 0 0.711143 -1.997035 0.516996 10 6 0 -0.048389 -1.367825 1.524707 11 1 0 1.544335 -1.685908 -1.459341 12 1 0 0.823424 -3.075598 0.506750 13 1 0 -0.514475 -1.975222 2.301140 14 6 0 2.341798 0.854986 -1.092491 15 1 0 2.911718 0.372275 -1.873470 16 1 0 2.592027 1.899950 -0.969175 17 6 0 0.739123 2.174733 1.039634 18 1 0 0.156477 2.648955 1.815600 19 1 0 1.418588 2.854055 0.547300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426291 0.000000 3 O 1.471374 2.633828 0.000000 4 C 2.729398 3.050018 2.946277 0.000000 5 C 3.042459 3.642262 2.499621 1.486999 0.000000 6 H 2.797561 3.115017 3.718650 2.192026 3.481643 7 C 2.326305 2.994555 2.872454 1.479391 2.505251 8 C 2.944584 4.025279 1.918390 2.511249 1.487715 9 C 3.135911 4.401721 2.483452 2.883705 2.489218 10 C 2.835092 3.937417 2.898043 2.478512 2.866501 11 H 3.630279 4.694835 2.297875 3.488149 2.211486 12 H 3.938995 5.294981 3.155729 3.964703 3.462540 13 H 3.525386 4.617440 3.739391 3.455022 3.952846 14 C 4.105829 4.453341 3.441385 2.498396 1.339982 15 H 4.740570 5.198556 3.792322 3.495994 2.135892 16 H 4.683195 4.733024 4.267879 2.789069 2.135786 17 C 3.634236 3.438784 4.085060 1.341386 2.490623 18 H 4.030341 3.645875 4.775425 2.134584 3.488891 19 H 4.378500 4.058116 4.646032 2.138113 2.778982 6 7 8 9 10 6 H 0.000000 7 C 1.090434 0.000000 8 C 3.837394 2.750842 0.000000 9 C 3.411262 2.419026 1.392850 0.000000 10 C 2.155495 1.387226 2.402029 1.410063 0.000000 11 H 4.908837 3.828413 1.091699 2.167237 3.397424 12 H 4.306558 3.400442 2.161059 1.084440 2.170894 13 H 2.493228 2.156116 3.387847 2.164668 1.090420 14 C 4.664142 3.771379 2.458602 3.658347 4.183732 15 H 5.604645 4.640758 2.722678 4.021255 4.830921 16 H 4.959285 4.232262 3.467682 4.575250 4.885653 17 C 2.668798 2.460892 3.774796 4.204472 3.661310 18 H 2.483636 2.729092 4.645725 4.855847 4.032507 19 H 3.747697 3.466969 4.232298 4.902497 4.575109 11 12 13 14 15 11 H 0.000000 12 H 2.513258 0.000000 13 H 4.296932 2.494121 0.000000 14 C 2.688246 4.506941 5.261664 0.000000 15 H 2.505465 4.681265 5.888711 1.080624 0.000000 16 H 3.767797 5.482917 5.946619 1.081560 1.803813 17 C 4.668810 5.277978 4.514979 2.975946 4.056501 18 H 5.607354 5.910026 4.697759 4.055976 5.136522 19 H 4.965248 5.959585 5.489500 2.745452 3.774758 16 17 18 19 16 H 0.000000 17 C 2.746647 0.000000 18 H 3.774637 1.080040 0.000000 19 H 2.141722 1.079604 1.800993 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 16 0 -1.619561 0.121486 -0.437588 2 8 0 -1.884778 1.509348 -0.632023 3 8 0 -0.794504 -0.816158 -1.215436 4 6 0 0.774864 0.801274 0.682336 5 6 0 1.419989 -0.002532 -0.389520 6 1 0 -0.821383 0.697561 2.181075 7 6 0 -0.270073 0.096720 1.457132 8 6 0 0.905200 -1.390605 -0.536290 9 6 0 0.396654 -2.055576 0.576915 10 6 0 -0.215652 -1.283482 1.585492 11 1 0 1.198180 -1.939533 -1.433310 12 1 0 0.333833 -3.137955 0.599705 13 1 0 -0.745322 -1.785233 2.395869 14 6 0 2.405874 0.448452 -1.177046 15 1 0 2.862740 -0.142037 -1.958292 16 1 0 2.824893 1.442311 -1.096809 17 6 0 1.112790 2.069971 0.957167 18 1 0 0.641829 2.654000 1.734078 19 1 0 1.874586 2.616263 0.421652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954467 1.1018046 0.9363937 ********************************************************************** 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 -- -1.16843 -1.10719 -1.07138 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84809 -0.77212 -0.74852 -0.71660 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60122 -0.58667 -0.54653 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51870 -0.51035 -0.49100 Alpha occ. eigenvalues -- -0.47188 -0.45399 -0.44351 -0.43331 -0.42623 Alpha occ. eigenvalues -- -0.40270 -0.36914 -0.35008 -0.30769 Alpha virt. eigenvalues -- -0.03078 -0.01504 0.02236 0.02837 0.04468 Alpha virt. eigenvalues -- 0.08418 0.10161 0.13393 0.13872 0.15206 Alpha virt. eigenvalues -- 0.16633 0.17306 0.18841 0.19593 0.20802 Alpha virt. eigenvalues -- 0.20988 0.21169 0.21468 0.21973 0.22277 Alpha virt. eigenvalues -- 0.22700 0.22840 0.23893 0.27513 0.28511 Alpha virt. eigenvalues -- 0.29050 0.29779 0.32666 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.830091 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.612365 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.610722 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930618 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.021813 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832253 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.345546 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.877598 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.339587 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.005836 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856806 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833291 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.863378 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319895 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843397 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838876 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.357904 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838980 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841045 Mulliken charges: 1 1 S 1.169909 2 O -0.612365 3 O -0.610722 4 C 0.069382 5 C -0.021813 6 H 0.167747 7 C -0.345546 8 C 0.122402 9 C -0.339587 10 C -0.005836 11 H 0.143194 12 H 0.166709 13 H 0.136622 14 C -0.319895 15 H 0.156603 16 H 0.161124 17 C -0.357904 18 H 0.161020 19 H 0.158955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.169909 2 O -0.612365 3 O -0.610722 4 C 0.069382 5 C -0.021813 7 C -0.177799 8 C 0.265596 9 C -0.172878 10 C 0.130786 14 C -0.002168 17 C -0.037929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6184 Y= -1.0750 Z= 1.4849 Tot= 1.9346 N-N= 3.495511870497D+02 E-N=-6.274359287079D+02 KE=-3.453929346151D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C8H8O2S1|CT1515|16-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|S,-1.5985271147,-0.1389892047,-0 .5062476691|O,-2.0785153167,1.1940363587,-0.670447073|O,-0.6094249341, -0.9051354075,-1.28061109|C,0.6192420721,0.8782578461,0.7169953188|C,1 .4182023632,0.225176256,-0.3536651726|H,-0.9842320632,0.4689547059,2.1 544654268|C,-0.3212294328,-0.010737506,1.4337927497|C,1.1392522982,-1. 2217882109,-0.5580603107|C,0.7111429851,-1.9970348088,0.5169957857|C,- 0.0483893898,-1.3678254617,1.5247074285|H,1.5443345584,-1.6859077603,- 1.4593411499|H,0.8234242136,-3.0755977685,0.5067498907|H,-0.5144754311 ,-1.9752223814,2.3011402047|C,2.3417979978,0.8549855533,-1.0924908318| H,2.9117181186,0.3722749322,-1.8734703503|H,2.5920272369,1.8999495401, -0.9691746881|C,0.7391234938,2.1747331277,1.0396342223|H,0.1564769,2.6 489548846,1.8155995502|H,1.4185884446,2.8540553051,0.5472997582||Versi on=EM64W-G09RevD.01|State=1-A|HF=0.0095356|RMSD=3.292e-009|RMSF=3.470e -005|Dipole=0.2905051,-0.3978601,0.5802111|PG=C01 [X(C8H8O2S1)]||@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 19:49:47 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-1.5985271147,-0.1389892047,-0.5062476691 O,0,-2.0785153167,1.1940363587,-0.670447073 O,0,-0.6094249341,-0.9051354075,-1.28061109 C,0,0.6192420721,0.8782578461,0.7169953188 C,0,1.4182023632,0.225176256,-0.3536651726 H,0,-0.9842320632,0.4689547059,2.1544654268 C,0,-0.3212294328,-0.010737506,1.4337927497 C,0,1.1392522982,-1.2217882109,-0.5580603107 C,0,0.7111429851,-1.9970348088,0.5169957857 C,0,-0.0483893898,-1.3678254617,1.5247074285 H,0,1.5443345584,-1.6859077603,-1.4593411499 H,0,0.8234242136,-3.0755977685,0.5067498907 H,0,-0.5144754311,-1.9752223814,2.3011402047 C,0,2.3417979978,0.8549855533,-1.0924908318 H,0,2.9117181186,0.3722749322,-1.8734703503 H,0,2.5920272369,1.8999495401,-0.9691746881 C,0,0.7391234938,2.1747331277,1.0396342223 H,0,0.1564769,2.6489548846,1.8155995502 H,0,1.4185884446,2.8540553051,0.5472997582 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4263 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4714 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.3263 calculate D2E/DX2 analytically ! ! R4 R(3,8) 1.9184 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.487 calculate D2E/DX2 analytically ! ! R6 R(4,7) 1.4794 calculate D2E/DX2 analytically ! ! R7 R(4,17) 1.3414 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.4877 calculate D2E/DX2 analytically ! ! R9 R(5,14) 1.34 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0904 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3872 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.3928 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.0917 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.4101 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.0844 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0904 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.08 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0796 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 130.7144 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 103.2534 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 95.6532 calculate D2E/DX2 analytically ! ! A4 A(1,3,8) 120.0321 calculate D2E/DX2 analytically ! ! A5 A(5,4,7) 115.2463 calculate D2E/DX2 analytically ! ! A6 A(5,4,17) 123.3432 calculate D2E/DX2 analytically ! ! A7 A(7,4,17) 121.4044 calculate D2E/DX2 analytically ! ! A8 A(4,5,8) 115.1723 calculate D2E/DX2 analytically ! ! A9 A(4,5,14) 124.1183 calculate D2E/DX2 analytically ! ! A10 A(8,5,14) 120.7054 calculate D2E/DX2 analytically ! ! A11 A(1,7,4) 88.7456 calculate D2E/DX2 analytically ! ! A12 A(1,7,6) 103.9796 calculate D2E/DX2 analytically ! ! A13 A(1,7,10) 96.2411 calculate D2E/DX2 analytically ! ! A14 A(4,7,6) 116.257 calculate D2E/DX2 analytically ! ! A15 A(4,7,10) 119.6425 calculate D2E/DX2 analytically ! ! A16 A(6,7,10) 120.4392 calculate D2E/DX2 analytically ! ! A17 A(3,8,5) 93.5616 calculate D2E/DX2 analytically ! ! A18 A(3,8,9) 95.8779 calculate D2E/DX2 analytically ! ! A19 A(3,8,11) 95.5927 calculate D2E/DX2 analytically ! ! A20 A(5,8,9) 119.5336 calculate D2E/DX2 analytically ! ! A21 A(5,8,11) 117.2157 calculate D2E/DX2 analytically ! ! A22 A(9,8,11) 120.9731 calculate D2E/DX2 analytically ! ! A23 A(8,9,10) 117.9561 calculate D2E/DX2 analytically ! ! A24 A(8,9,12) 120.9612 calculate D2E/DX2 analytically ! ! A25 A(10,9,12) 120.4199 calculate D2E/DX2 analytically ! ! A26 A(7,10,9) 119.7119 calculate D2E/DX2 analytically ! ! A27 A(7,10,13) 120.4992 calculate D2E/DX2 analytically ! ! A28 A(9,10,13) 119.3766 calculate D2E/DX2 analytically ! ! A29 A(5,14,15) 123.5073 calculate D2E/DX2 analytically ! ! A30 A(5,14,16) 123.4158 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 113.0768 calculate D2E/DX2 analytically ! ! A32 A(4,17,18) 123.2966 calculate D2E/DX2 analytically ! ! A33 A(4,17,19) 123.6918 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 113.0093 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,8) 105.7321 calculate D2E/DX2 analytically ! ! D2 D(7,1,3,8) -7.1682 calculate D2E/DX2 analytically ! ! D3 D(2,1,7,4) -65.8297 calculate D2E/DX2 analytically ! ! D4 D(2,1,7,6) 50.9499 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,10) 174.4835 calculate D2E/DX2 analytically ! ! D6 D(3,1,7,4) 68.3355 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,6) -174.885 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,10) -51.3514 calculate D2E/DX2 analytically ! ! D9 D(1,3,8,5) -55.9515 calculate D2E/DX2 analytically ! ! D10 D(1,3,8,9) 64.241 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,11) -173.7596 calculate D2E/DX2 analytically ! ! D12 D(7,4,5,8) 0.8232 calculate D2E/DX2 analytically ! ! D13 D(7,4,5,14) -178.4577 calculate D2E/DX2 analytically ! ! D14 D(17,4,5,8) 179.9345 calculate D2E/DX2 analytically ! ! D15 D(17,4,5,14) 0.6536 calculate D2E/DX2 analytically ! ! D16 D(5,4,7,1) -69.2532 calculate D2E/DX2 analytically ! ! D17 D(5,4,7,6) -174.2423 calculate D2E/DX2 analytically ! ! D18 D(5,4,7,10) 27.215 calculate D2E/DX2 analytically ! ! D19 D(17,4,7,1) 111.6165 calculate D2E/DX2 analytically ! ! D20 D(17,4,7,6) 6.6275 calculate D2E/DX2 analytically ! ! D21 D(17,4,7,10) -151.9153 calculate D2E/DX2 analytically ! ! D22 D(5,4,17,18) 179.8255 calculate D2E/DX2 analytically ! ! D23 D(5,4,17,19) 0.415 calculate D2E/DX2 analytically ! ! D24 D(7,4,17,18) -1.1162 calculate D2E/DX2 analytically ! ! D25 D(7,4,17,19) 179.4733 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,3) 69.4218 calculate D2E/DX2 analytically ! ! D27 D(4,5,8,9) -29.3903 calculate D2E/DX2 analytically ! ! D28 D(4,5,8,11) 167.5743 calculate D2E/DX2 analytically ! ! D29 D(14,5,8,3) -111.2706 calculate D2E/DX2 analytically ! ! D30 D(14,5,8,9) 149.9173 calculate D2E/DX2 analytically ! ! D31 D(14,5,8,11) -13.1181 calculate D2E/DX2 analytically ! ! D32 D(4,5,14,15) -179.5233 calculate D2E/DX2 analytically ! ! D33 D(4,5,14,16) 0.3624 calculate D2E/DX2 analytically ! ! D34 D(8,5,14,15) 1.2337 calculate D2E/DX2 analytically ! ! D35 D(8,5,14,16) -178.8807 calculate D2E/DX2 analytically ! ! D36 D(1,7,10,9) 63.9823 calculate D2E/DX2 analytically ! ! D37 D(1,7,10,13) -108.6032 calculate D2E/DX2 analytically ! ! D38 D(4,7,10,9) -28.1322 calculate D2E/DX2 analytically ! ! D39 D(4,7,10,13) 159.2824 calculate D2E/DX2 analytically ! ! D40 D(6,7,10,9) 174.233 calculate D2E/DX2 analytically ! ! D41 D(6,7,10,13) 1.6476 calculate D2E/DX2 analytically ! ! D42 D(3,8,9,10) -66.9879 calculate D2E/DX2 analytically ! ! D43 D(3,8,9,12) 103.7192 calculate D2E/DX2 analytically ! ! D44 D(5,8,9,10) 30.4876 calculate D2E/DX2 analytically ! ! D45 D(5,8,9,12) -158.8054 calculate D2E/DX2 analytically ! ! D46 D(11,8,9,10) -167.1281 calculate D2E/DX2 analytically ! ! D47 D(11,8,9,12) 3.579 calculate D2E/DX2 analytically ! ! D48 D(8,9,10,7) -1.2864 calculate D2E/DX2 analytically ! ! D49 D(8,9,10,13) 171.3827 calculate D2E/DX2 analytically ! ! D50 D(12,9,10,7) -172.0459 calculate D2E/DX2 analytically ! ! D51 D(12,9,10,13) 0.6233 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 16 0 -1.598527 -0.138989 -0.506248 2 8 0 -2.078515 1.194036 -0.670447 3 8 0 -0.609425 -0.905135 -1.280611 4 6 0 0.619242 0.878258 0.716995 5 6 0 1.418202 0.225176 -0.353665 6 1 0 -0.984232 0.468955 2.154465 7 6 0 -0.321229 -0.010738 1.433793 8 6 0 1.139252 -1.221788 -0.558060 9 6 0 0.711143 -1.997035 0.516996 10 6 0 -0.048389 -1.367825 1.524707 11 1 0 1.544335 -1.685908 -1.459341 12 1 0 0.823424 -3.075598 0.506750 13 1 0 -0.514475 -1.975222 2.301140 14 6 0 2.341798 0.854986 -1.092491 15 1 0 2.911718 0.372275 -1.873470 16 1 0 2.592027 1.899950 -0.969175 17 6 0 0.739123 2.174733 1.039634 18 1 0 0.156477 2.648955 1.815600 19 1 0 1.418588 2.854055 0.547300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426291 0.000000 3 O 1.471374 2.633828 0.000000 4 C 2.729398 3.050018 2.946277 0.000000 5 C 3.042459 3.642262 2.499621 1.486999 0.000000 6 H 2.797561 3.115017 3.718650 2.192026 3.481643 7 C 2.326305 2.994555 2.872454 1.479391 2.505251 8 C 2.944584 4.025279 1.918390 2.511249 1.487715 9 C 3.135911 4.401721 2.483452 2.883705 2.489218 10 C 2.835092 3.937417 2.898043 2.478512 2.866501 11 H 3.630279 4.694835 2.297875 3.488149 2.211486 12 H 3.938995 5.294981 3.155729 3.964703 3.462540 13 H 3.525386 4.617440 3.739391 3.455022 3.952846 14 C 4.105829 4.453341 3.441385 2.498396 1.339982 15 H 4.740570 5.198556 3.792322 3.495994 2.135892 16 H 4.683195 4.733024 4.267879 2.789069 2.135786 17 C 3.634236 3.438784 4.085060 1.341386 2.490623 18 H 4.030341 3.645875 4.775425 2.134584 3.488891 19 H 4.378500 4.058116 4.646032 2.138113 2.778982 6 7 8 9 10 6 H 0.000000 7 C 1.090434 0.000000 8 C 3.837394 2.750842 0.000000 9 C 3.411262 2.419026 1.392850 0.000000 10 C 2.155495 1.387226 2.402029 1.410063 0.000000 11 H 4.908837 3.828413 1.091699 2.167237 3.397424 12 H 4.306558 3.400442 2.161059 1.084440 2.170894 13 H 2.493228 2.156116 3.387847 2.164668 1.090420 14 C 4.664142 3.771379 2.458602 3.658347 4.183732 15 H 5.604645 4.640758 2.722678 4.021255 4.830921 16 H 4.959285 4.232262 3.467682 4.575250 4.885653 17 C 2.668798 2.460892 3.774796 4.204472 3.661310 18 H 2.483636 2.729092 4.645725 4.855847 4.032507 19 H 3.747697 3.466969 4.232298 4.902497 4.575109 11 12 13 14 15 11 H 0.000000 12 H 2.513258 0.000000 13 H 4.296932 2.494121 0.000000 14 C 2.688246 4.506941 5.261664 0.000000 15 H 2.505465 4.681265 5.888711 1.080624 0.000000 16 H 3.767797 5.482917 5.946619 1.081560 1.803813 17 C 4.668810 5.277978 4.514979 2.975946 4.056501 18 H 5.607354 5.910026 4.697759 4.055976 5.136522 19 H 4.965248 5.959585 5.489500 2.745452 3.774758 16 17 18 19 16 H 0.000000 17 C 2.746647 0.000000 18 H 3.774637 1.080040 0.000000 19 H 2.141722 1.079604 1.800993 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 16 0 -1.619561 0.121486 -0.437588 2 8 0 -1.884778 1.509348 -0.632023 3 8 0 -0.794504 -0.816158 -1.215436 4 6 0 0.774864 0.801274 0.682336 5 6 0 1.419989 -0.002532 -0.389520 6 1 0 -0.821383 0.697561 2.181075 7 6 0 -0.270073 0.096720 1.457132 8 6 0 0.905200 -1.390605 -0.536290 9 6 0 0.396654 -2.055576 0.576915 10 6 0 -0.215652 -1.283482 1.585492 11 1 0 1.198180 -1.939533 -1.433310 12 1 0 0.333833 -3.137955 0.599705 13 1 0 -0.745322 -1.785233 2.395869 14 6 0 2.405874 0.448452 -1.177046 15 1 0 2.862740 -0.142037 -1.958292 16 1 0 2.824893 1.442311 -1.096809 17 6 0 1.112790 2.069971 0.957167 18 1 0 0.641829 2.654000 1.734078 19 1 0 1.874586 2.616263 0.421652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954467 1.1018046 0.9363937 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5511870497 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 1 towards rest of molecule TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953556783293E-02 A.U. after 2 cycles NFock= 1 Conv=0.29D-09 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.19D-02 Max=9.83D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.03D-04 Max=4.58D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.23D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.37 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 -- -1.16843 -1.10719 -1.07138 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84809 -0.77212 -0.74852 -0.71660 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60122 -0.58667 -0.54653 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51870 -0.51035 -0.49100 Alpha occ. eigenvalues -- -0.47188 -0.45399 -0.44351 -0.43331 -0.42623 Alpha occ. eigenvalues -- -0.40270 -0.36914 -0.35008 -0.30769 Alpha virt. eigenvalues -- -0.03078 -0.01504 0.02236 0.02837 0.04468 Alpha virt. eigenvalues -- 0.08418 0.10161 0.13393 0.13872 0.15206 Alpha virt. eigenvalues -- 0.16633 0.17306 0.18841 0.19593 0.20802 Alpha virt. eigenvalues -- 0.20988 0.21169 0.21468 0.21973 0.22277 Alpha virt. eigenvalues -- 0.22700 0.22840 0.23893 0.27513 0.28511 Alpha virt. eigenvalues -- 0.29050 0.29779 0.32666 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.830091 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.612365 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.610722 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930618 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.021813 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832253 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.345546 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.877598 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.339587 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.005836 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856806 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833291 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.863378 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319895 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843397 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838876 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.357904 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838980 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841045 Mulliken charges: 1 1 S 1.169909 2 O -0.612365 3 O -0.610722 4 C 0.069382 5 C -0.021813 6 H 0.167747 7 C -0.345546 8 C 0.122402 9 C -0.339587 10 C -0.005836 11 H 0.143194 12 H 0.166709 13 H 0.136622 14 C -0.319895 15 H 0.156603 16 H 0.161124 17 C -0.357904 18 H 0.161020 19 H 0.158955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.169909 2 O -0.612365 3 O -0.610722 4 C 0.069382 5 C -0.021813 7 C -0.177799 8 C 0.265596 9 C -0.172878 10 C 0.130786 14 C -0.002168 17 C -0.037929 APT charges: 1 1 S 1.196762 2 O -0.677841 3 O -0.518168 4 C 0.124234 5 C -0.021285 6 H 0.180138 7 C -0.604383 8 C 0.317033 9 C -0.748878 10 C 0.315672 11 H 0.142708 12 H 0.217106 13 H 0.156150 14 C -0.384251 15 H 0.211967 16 H 0.162699 17 C -0.441687 18 H 0.213631 19 H 0.158399 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.196762 2 O -0.677841 3 O -0.518168 4 C 0.124234 5 C -0.021285 7 C -0.424245 8 C 0.459740 9 C -0.531772 10 C 0.471822 14 C -0.009586 17 C -0.069657 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6184 Y= -1.0750 Z= 1.4849 Tot= 1.9346 N-N= 3.495511870497D+02 E-N=-6.274359287101D+02 KE=-3.453929346198D+01 Exact polarizability: 93.844 -11.250 130.107 -19.124 6.202 92.152 Approx polarizability: 69.749 -17.962 123.312 -17.814 5.496 75.187 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -482.2483 -1.8540 -0.8744 -0.0266 0.0452 0.5877 Low frequencies --- 3.3506 53.3978 97.6457 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.8811329 14.0093632 46.6160740 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -482.2483 53.3978 97.6456 Red. masses -- 9.3145 4.0860 6.4742 Frc consts -- 1.2763 0.0069 0.0364 IR Inten -- 36.7997 0.2383 1.9961 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 -0.02 0.13 -0.02 0.01 0.04 0.03 0.06 0.05 2 8 0.04 -0.01 -0.01 -0.13 0.00 0.14 0.41 0.12 -0.07 3 8 0.36 -0.13 0.14 0.00 0.09 -0.02 -0.10 -0.09 0.08 4 6 -0.01 0.02 0.00 -0.01 0.01 -0.07 -0.11 -0.02 -0.01 5 6 -0.02 0.04 -0.02 0.07 -0.04 0.02 -0.06 0.00 0.00 6 1 -0.11 -0.02 -0.13 0.08 -0.02 0.03 0.04 -0.16 0.13 7 6 -0.24 0.05 -0.29 0.05 -0.01 -0.01 0.02 -0.11 0.07 8 6 -0.45 0.19 -0.24 -0.02 0.00 -0.06 -0.02 -0.01 -0.03 9 6 -0.07 0.02 0.07 -0.02 -0.01 -0.07 0.05 -0.06 -0.03 10 6 0.02 -0.07 -0.05 0.04 -0.01 -0.03 0.07 -0.11 0.02 11 1 -0.31 0.08 -0.14 -0.06 0.03 -0.08 -0.03 0.03 -0.06 12 1 0.28 0.01 0.07 -0.07 -0.01 -0.10 0.07 -0.07 -0.07 13 1 0.22 0.06 0.16 0.07 -0.02 -0.01 0.13 -0.16 0.03 14 6 0.02 -0.02 0.01 0.25 -0.14 0.19 -0.07 0.05 0.02 15 1 -0.03 -0.01 -0.03 0.32 -0.17 0.25 -0.04 0.07 0.01 16 1 0.11 -0.06 0.09 0.35 -0.19 0.28 -0.10 0.06 0.04 17 6 0.01 0.00 0.02 -0.15 0.08 -0.21 -0.32 0.06 -0.14 18 1 -0.01 0.01 0.00 -0.21 0.11 -0.28 -0.38 0.05 -0.17 19 1 0.05 -0.01 0.06 -0.21 0.10 -0.28 -0.45 0.15 -0.24 4 5 6 A A A Frequencies -- 146.5941 181.0661 222.0956 Red. masses -- 6.8115 10.3147 5.5560 Frc consts -- 0.0862 0.1992 0.1615 IR Inten -- 5.2286 0.3173 14.8832 Atom AN X Y Z X Y Z X Y Z 1 16 0.14 0.01 -0.08 -0.14 -0.21 -0.03 -0.05 0.10 0.05 2 8 0.00 0.03 0.32 0.39 -0.03 0.39 -0.05 0.11 0.04 3 8 0.25 0.14 -0.13 -0.14 -0.13 -0.12 -0.04 0.03 0.16 4 6 -0.04 -0.04 -0.01 -0.02 0.10 -0.08 -0.06 -0.05 -0.12 5 6 -0.01 -0.07 0.03 0.01 0.07 -0.04 0.08 -0.05 -0.04 6 1 -0.07 0.03 -0.04 -0.18 0.20 -0.24 -0.30 -0.02 -0.34 7 6 -0.06 -0.01 0.00 -0.11 0.14 -0.15 -0.22 -0.03 -0.28 8 6 0.04 -0.09 0.12 0.04 0.06 0.00 0.22 -0.10 0.07 9 6 -0.08 -0.05 0.10 -0.03 0.12 -0.01 0.22 -0.05 0.09 10 6 -0.12 -0.01 0.04 -0.12 0.15 -0.09 -0.03 -0.02 -0.09 11 1 0.12 -0.16 0.19 0.07 0.04 0.02 0.20 -0.12 0.08 12 1 -0.10 -0.04 0.13 -0.04 0.12 0.03 0.38 -0.06 0.21 13 1 -0.18 0.04 0.03 -0.20 0.18 -0.12 -0.07 0.00 -0.10 14 6 -0.20 0.00 -0.17 0.11 0.03 0.06 0.06 0.00 -0.04 15 1 -0.24 -0.01 -0.18 0.18 0.00 0.12 0.17 -0.02 0.03 16 1 -0.32 0.06 -0.32 0.13 0.02 0.09 -0.07 0.06 -0.13 17 6 -0.14 0.02 -0.13 0.12 0.04 0.03 -0.03 -0.10 0.01 18 1 -0.21 0.07 -0.21 0.11 0.05 0.02 -0.15 -0.11 -0.05 19 1 -0.16 0.01 -0.17 0.23 -0.02 0.13 0.11 -0.12 0.20 7 8 9 A A A Frequencies -- 252.7750 296.4408 327.8094 Red. masses -- 4.6216 11.4579 3.0958 Frc consts -- 0.1740 0.5932 0.1960 IR Inten -- 13.7819 40.4504 17.0825 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.05 0.17 -0.27 -0.12 0.13 0.09 0.00 0.06 2 8 0.02 -0.07 -0.10 0.20 -0.04 -0.21 -0.02 -0.03 -0.01 3 8 0.04 0.03 0.08 0.21 0.50 -0.21 -0.08 -0.03 -0.07 4 6 0.10 -0.01 0.03 -0.02 -0.02 -0.01 0.02 0.06 -0.02 5 6 0.13 -0.01 0.05 0.03 -0.01 0.02 0.01 0.05 -0.02 6 1 0.10 0.04 0.03 -0.02 -0.02 0.00 0.00 0.03 -0.04 7 6 0.02 0.02 -0.03 -0.03 -0.02 -0.01 0.01 0.03 -0.04 8 6 0.13 0.00 0.03 0.01 0.00 0.05 0.03 0.03 0.01 9 6 -0.18 -0.01 -0.12 0.07 0.00 0.07 -0.02 0.03 -0.03 10 6 -0.24 0.00 -0.16 0.13 -0.01 0.11 -0.02 0.04 -0.03 11 1 0.21 0.01 0.05 -0.11 0.00 0.01 0.04 0.03 0.02 12 1 -0.38 -0.01 -0.24 0.13 0.00 0.10 -0.06 0.03 -0.04 13 1 -0.47 0.01 -0.30 0.29 -0.01 0.22 -0.05 0.05 -0.04 14 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 0.04 -0.19 -0.12 15 1 -0.02 0.18 -0.11 -0.11 -0.27 -0.07 -0.10 -0.40 -0.06 16 1 -0.11 0.16 -0.08 0.05 -0.16 -0.27 0.21 -0.25 -0.31 17 6 0.00 0.04 -0.10 -0.04 -0.03 0.06 -0.16 0.06 0.20 18 1 -0.07 0.11 -0.20 -0.10 -0.06 0.04 -0.32 -0.15 0.26 19 1 0.01 0.02 -0.12 -0.01 -0.01 0.12 -0.19 0.27 0.37 10 11 12 A A A Frequencies -- 334.8608 401.4524 427.4442 Red. masses -- 7.1356 2.5831 3.0161 Frc consts -- 0.4714 0.2453 0.3247 IR Inten -- 71.3516 0.0338 2.6384 Atom AN X Y Z X Y Z X Y Z 1 16 0.20 -0.01 0.19 0.02 0.00 0.02 0.00 0.01 0.00 2 8 -0.01 -0.08 -0.07 0.00 -0.01 -0.01 -0.02 0.01 0.00 3 8 -0.16 0.08 -0.30 -0.01 0.01 -0.02 -0.12 -0.02 -0.12 4 6 -0.16 0.00 -0.11 -0.06 0.07 0.11 0.16 -0.04 0.16 5 6 -0.14 -0.04 -0.07 -0.11 0.08 0.06 0.14 -0.07 0.18 6 1 -0.15 0.05 -0.07 -0.09 -0.11 0.07 -0.17 0.00 -0.19 7 6 -0.15 0.03 -0.06 -0.04 -0.03 0.05 -0.05 0.00 -0.10 8 6 0.01 -0.09 -0.01 0.02 0.06 0.00 -0.05 0.02 -0.01 9 6 -0.01 0.02 0.03 0.16 -0.02 0.00 0.05 -0.01 0.03 10 6 0.04 0.05 0.06 -0.08 -0.06 -0.12 0.06 0.00 0.01 11 1 -0.01 -0.11 0.01 0.07 0.12 -0.03 -0.16 0.08 -0.08 12 1 0.00 0.02 0.12 0.40 -0.03 0.05 0.10 -0.02 0.05 13 1 0.19 0.05 0.16 -0.27 -0.14 -0.28 0.11 0.02 0.06 14 6 -0.03 0.11 0.16 -0.06 -0.13 0.02 -0.05 0.02 -0.01 15 1 0.25 0.23 0.25 -0.21 -0.30 0.05 -0.38 0.19 -0.32 16 1 -0.22 0.19 0.31 0.15 -0.21 -0.10 0.09 -0.05 0.14 17 6 0.09 -0.08 -0.06 0.10 0.07 -0.07 -0.01 0.05 -0.04 18 1 0.24 -0.01 -0.03 0.31 0.24 -0.07 -0.36 0.24 -0.39 19 1 0.18 -0.22 -0.09 0.07 -0.10 -0.30 0.17 -0.05 0.12 13 14 15 A A A Frequencies -- 455.2822 490.8899 550.1109 Red. masses -- 2.7452 3.6180 3.3717 Frc consts -- 0.3353 0.5137 0.6012 IR Inten -- 7.1804 3.2154 3.2223 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 -0.02 0.00 0.01 0.01 -0.01 0.00 2 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 3 8 -0.02 0.01 -0.05 0.03 0.03 -0.01 0.06 0.02 0.08 4 6 0.09 -0.13 0.01 0.12 0.11 -0.04 -0.06 -0.06 0.01 5 6 0.02 0.00 -0.13 -0.11 -0.12 -0.01 -0.07 -0.10 0.01 6 1 0.08 0.10 0.02 0.16 0.03 -0.06 -0.02 0.13 0.17 7 6 0.05 0.00 0.08 0.16 0.06 -0.09 -0.06 0.14 0.14 8 6 -0.08 0.04 -0.03 -0.07 -0.17 -0.01 0.08 -0.10 -0.17 9 6 0.11 0.10 0.12 0.06 -0.17 0.05 0.06 0.12 -0.10 10 6 -0.17 0.01 0.02 0.00 0.05 -0.15 0.04 0.17 -0.09 11 1 -0.16 -0.07 0.01 -0.09 -0.14 -0.04 0.10 -0.10 -0.16 12 1 0.42 0.08 0.26 0.19 -0.16 0.26 -0.01 0.13 0.07 13 1 -0.42 -0.03 -0.17 -0.21 0.17 -0.21 0.08 0.03 -0.13 14 6 0.08 0.06 -0.03 -0.10 0.01 0.12 -0.07 -0.06 0.04 15 1 -0.01 0.21 -0.20 0.05 0.19 0.08 -0.31 0.09 -0.21 16 1 0.22 -0.02 0.24 -0.23 0.06 0.32 0.15 -0.18 0.31 17 6 -0.07 -0.09 -0.01 -0.01 0.14 0.08 -0.05 -0.07 0.02 18 1 -0.03 -0.21 0.10 -0.04 -0.09 0.24 -0.34 0.04 -0.24 19 1 -0.26 0.07 -0.12 -0.18 0.39 0.11 0.23 -0.20 0.29 16 17 18 A A A Frequencies -- 596.7912 603.7241 720.9379 Red. masses -- 1.1851 1.4045 3.5474 Frc consts -- 0.2487 0.3016 1.0863 IR Inten -- 5.4266 5.3630 5.5912 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.02 0.03 4 6 0.02 -0.02 0.04 -0.04 0.05 -0.06 0.22 -0.08 0.20 5 6 0.00 -0.01 0.01 -0.05 0.06 -0.07 -0.23 0.09 -0.20 6 1 -0.15 0.03 -0.12 0.08 -0.05 0.02 -0.27 0.03 -0.31 7 6 -0.06 0.02 -0.04 0.03 -0.05 -0.03 -0.02 -0.03 -0.07 8 6 0.05 -0.02 -0.01 0.02 0.00 0.07 0.07 -0.03 -0.02 9 6 -0.02 0.02 -0.02 -0.04 -0.05 0.02 -0.05 0.05 -0.02 10 6 0.04 0.02 0.01 -0.01 -0.05 0.03 0.02 -0.02 0.07 11 1 0.08 -0.02 0.01 0.13 -0.04 0.13 0.32 -0.15 0.14 12 1 -0.13 0.02 -0.04 -0.03 -0.05 -0.02 -0.10 0.05 -0.05 13 1 0.11 0.02 0.05 0.01 0.00 0.07 0.06 -0.02 0.09 14 6 -0.01 -0.01 0.01 0.02 0.01 0.00 0.00 -0.03 0.03 15 1 -0.23 0.09 -0.20 -0.37 0.21 -0.38 0.30 -0.16 0.31 16 1 0.20 -0.12 0.20 0.48 -0.21 0.43 -0.06 0.00 0.00 17 6 -0.01 0.00 0.00 0.02 0.02 0.00 -0.01 0.03 -0.01 18 1 0.39 -0.17 0.36 -0.12 0.09 -0.13 -0.30 0.17 -0.30 19 1 -0.43 0.19 -0.42 0.21 -0.07 0.18 0.03 0.02 0.03 19 20 21 A A A Frequencies -- 779.3660 823.5837 840.7314 Red. masses -- 1.4005 5.1107 2.8490 Frc consts -- 0.5012 2.0424 1.1865 IR Inten -- 112.4218 0.7632 1.5890 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 2 8 0.02 -0.06 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 3 8 -0.02 0.07 0.08 0.00 0.01 0.03 0.03 -0.04 -0.03 4 6 -0.01 0.02 -0.01 0.00 0.12 -0.12 0.04 -0.10 -0.09 5 6 -0.01 0.00 -0.02 0.02 -0.14 0.10 -0.09 0.04 0.10 6 1 -0.37 0.02 -0.33 -0.05 -0.03 -0.30 0.28 0.10 -0.06 7 6 0.00 -0.02 0.00 0.09 -0.17 -0.09 0.12 0.01 -0.11 8 6 -0.03 0.00 0.01 0.08 -0.03 -0.18 0.01 0.15 0.07 9 6 0.06 -0.01 0.02 0.00 0.30 -0.04 0.06 0.05 0.02 10 6 0.03 0.01 0.04 -0.14 -0.15 0.23 0.04 0.03 -0.01 11 1 -0.49 0.12 -0.21 0.19 -0.15 -0.06 0.17 0.21 0.08 12 1 -0.44 0.01 -0.22 0.25 0.26 -0.07 -0.30 0.07 -0.31 13 1 -0.35 -0.04 -0.23 -0.13 -0.26 0.14 -0.22 0.12 -0.13 14 6 0.00 0.00 -0.01 -0.10 -0.08 0.06 -0.12 -0.01 0.12 15 1 0.01 0.02 -0.01 -0.07 0.08 -0.03 -0.29 -0.25 0.18 16 1 0.03 -0.01 0.05 -0.27 0.00 0.16 0.01 -0.07 -0.04 17 6 0.00 0.01 0.00 0.06 0.12 0.00 0.00 -0.15 -0.07 18 1 0.00 0.02 -0.01 0.03 -0.04 0.11 -0.21 -0.39 0.01 19 1 0.05 -0.02 0.04 0.06 0.26 0.17 -0.05 0.04 0.09 22 23 24 A A A Frequencies -- 856.2873 916.7536 947.1424 Red. masses -- 2.6370 1.4190 1.5576 Frc consts -- 1.1392 0.7026 0.8233 IR Inten -- 6.5757 2.7733 7.8969 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.01 0.05 0.01 0.00 -0.02 0.00 0.00 0.00 2 8 -0.04 0.14 -0.01 0.01 -0.04 0.01 0.00 0.01 0.00 3 8 0.10 -0.15 -0.13 -0.02 0.03 0.02 0.01 -0.01 0.00 4 6 -0.03 0.04 0.03 0.03 0.00 0.03 0.00 0.00 0.01 5 6 0.01 -0.03 -0.04 -0.02 -0.01 -0.02 0.00 0.04 0.00 6 1 -0.03 -0.06 0.10 0.56 -0.07 0.47 0.18 0.02 0.04 7 6 -0.03 0.00 0.05 -0.07 -0.01 -0.06 0.03 -0.02 -0.05 8 6 0.02 -0.06 -0.04 0.03 0.00 0.01 0.03 -0.12 -0.07 9 6 0.09 0.02 0.07 0.08 0.04 0.05 -0.02 0.01 0.02 10 6 0.05 -0.02 0.04 -0.07 -0.02 -0.03 -0.02 0.00 0.04 11 1 0.06 -0.17 0.04 -0.26 0.04 -0.10 -0.29 -0.09 -0.18 12 1 -0.69 0.04 -0.28 -0.35 0.05 -0.21 -0.06 0.01 0.19 13 1 -0.38 -0.10 -0.27 0.28 -0.01 0.21 -0.06 0.08 0.06 14 6 0.03 -0.01 -0.03 -0.01 -0.03 -0.01 0.01 0.13 0.06 15 1 0.09 0.11 -0.08 0.09 0.07 -0.01 -0.36 -0.39 0.17 16 1 -0.02 0.01 0.07 -0.09 0.00 0.12 0.42 -0.06 -0.45 17 6 0.00 0.05 0.03 0.01 0.02 0.01 -0.02 0.00 0.03 18 1 0.06 0.15 -0.02 0.01 0.07 -0.02 0.08 0.14 -0.03 19 1 0.04 -0.04 -0.01 -0.05 0.03 -0.06 0.01 -0.14 -0.09 25 26 27 A A A Frequencies -- 949.8957 980.4826 989.3179 Red. masses -- 1.5540 1.5757 1.5631 Frc consts -- 0.8262 0.8925 0.9014 IR Inten -- 4.4723 2.6717 47.7997 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.01 0.01 -0.02 0.00 0.01 -0.01 2 8 0.00 -0.02 0.00 0.01 -0.05 0.01 0.01 -0.05 0.00 3 8 -0.01 0.02 0.01 -0.04 0.04 0.03 -0.04 0.04 0.02 4 6 -0.03 -0.02 0.02 0.01 0.01 0.01 -0.01 0.00 -0.01 5 6 0.01 -0.01 0.01 0.02 0.00 0.00 0.03 -0.01 0.01 6 1 0.19 0.03 -0.02 0.31 -0.12 0.39 -0.16 0.01 -0.14 7 6 0.08 -0.01 -0.10 -0.11 0.00 -0.03 0.03 0.00 0.02 8 6 -0.01 0.03 0.00 -0.04 -0.02 -0.03 -0.12 -0.01 -0.06 9 6 -0.02 0.03 0.00 -0.03 0.00 -0.01 0.10 -0.01 0.05 10 6 0.05 0.03 0.01 0.12 0.00 0.07 -0.05 0.00 -0.05 11 1 0.16 -0.02 0.09 0.31 -0.15 0.18 0.62 -0.27 0.34 12 1 0.06 0.03 0.04 0.05 0.00 0.08 -0.39 0.01 -0.15 13 1 -0.23 0.15 -0.10 -0.52 -0.09 -0.39 0.24 0.01 0.14 14 6 -0.01 -0.05 -0.01 0.02 0.02 0.00 0.02 0.04 0.02 15 1 0.10 0.12 -0.06 -0.03 -0.03 0.00 -0.11 -0.08 0.01 16 1 -0.15 0.02 0.13 0.03 0.02 -0.11 0.07 0.02 -0.20 17 6 -0.11 -0.03 0.10 0.04 0.01 -0.02 -0.01 0.01 0.00 18 1 0.30 0.45 -0.08 -0.11 -0.11 -0.01 0.07 0.02 0.03 19 1 0.05 -0.56 -0.33 -0.08 0.21 0.04 0.03 -0.05 0.00 28 29 30 A A A Frequencies -- 1028.5704 1039.6147 1138.5824 Red. masses -- 1.3860 1.3606 1.5367 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 33.9912 102.9719 7.8963 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 0.04 -0.02 0.04 -0.01 0.00 -0.01 0.03 0.00 -0.04 5 6 -0.02 0.01 -0.02 -0.04 0.02 -0.04 -0.01 0.02 0.01 6 1 0.06 -0.01 0.06 -0.03 0.01 -0.03 0.27 0.59 -0.16 7 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 0.05 0.04 8 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.12 -0.02 10 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.11 11 1 -0.04 0.01 -0.02 -0.06 0.01 -0.02 0.33 0.47 -0.25 12 1 0.02 0.00 0.01 0.01 0.00 -0.01 0.08 -0.12 -0.23 13 1 -0.03 -0.01 -0.02 0.02 0.00 0.01 -0.11 0.05 0.10 14 6 0.04 -0.02 0.04 0.11 -0.06 0.11 0.00 0.00 0.00 15 1 -0.14 0.08 -0.14 -0.44 0.23 -0.43 0.02 0.03 -0.01 16 1 -0.16 0.08 -0.14 -0.45 0.22 -0.42 0.00 0.00 -0.01 17 6 -0.11 0.05 -0.11 0.04 -0.02 0.04 -0.01 0.01 0.02 18 1 0.44 -0.22 0.43 -0.16 0.07 -0.15 0.06 0.09 -0.01 19 1 0.45 -0.19 0.44 -0.15 0.07 -0.15 0.00 -0.02 -0.02 31 32 33 A A A Frequencies -- 1146.1930 1168.1836 1182.6744 Red. masses -- 1.4806 9.6234 1.0945 Frc consts -- 1.1460 7.7375 0.9020 IR Inten -- 31.8077 180.8331 7.8914 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.00 -0.12 0.32 0.03 0.01 -0.01 0.00 2 8 0.01 -0.04 0.01 0.10 -0.49 0.07 0.00 0.02 0.00 3 8 0.00 -0.01 -0.01 0.12 -0.15 -0.13 -0.01 0.01 0.01 4 6 -0.06 0.00 0.06 0.01 0.00 -0.02 -0.04 0.00 0.04 5 6 0.00 0.09 0.04 -0.01 -0.04 -0.03 0.01 -0.03 -0.01 6 1 -0.07 -0.23 0.05 -0.02 0.24 -0.15 -0.09 -0.17 0.09 7 6 0.05 -0.04 -0.03 -0.01 0.05 0.04 0.01 0.02 0.00 8 6 0.02 -0.04 -0.08 0.09 0.00 0.02 0.01 0.00 -0.03 9 6 0.00 -0.02 0.03 -0.03 -0.02 0.00 0.01 -0.02 0.00 10 6 -0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 0.02 11 1 0.20 0.34 -0.24 -0.24 -0.10 -0.03 -0.07 -0.20 0.07 12 1 -0.28 0.01 0.47 0.31 -0.05 -0.53 0.28 -0.05 -0.56 13 1 -0.14 0.44 0.20 -0.02 -0.03 0.00 -0.21 0.62 0.26 14 6 0.02 -0.04 -0.04 -0.01 0.01 0.02 0.00 0.01 0.00 15 1 0.15 0.16 -0.08 -0.09 -0.07 0.02 0.00 -0.01 0.00 16 1 -0.07 0.02 0.07 0.01 -0.01 0.00 0.03 0.00 -0.03 17 6 0.03 -0.03 -0.04 0.00 0.01 0.03 0.01 0.00 -0.01 18 1 -0.11 -0.18 0.02 0.00 0.10 -0.06 -0.03 -0.05 0.01 19 1 -0.01 0.08 0.05 -0.03 0.00 -0.03 -0.01 0.04 0.03 34 35 36 A A A Frequencies -- 1243.9618 1305.8622 1328.8497 Red. masses -- 1.3948 1.3363 1.2510 Frc consts -- 1.2717 1.3426 1.3016 IR Inten -- 0.6708 15.7685 19.1384 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.08 0.00 0.08 -0.03 0.02 0.04 0.06 0.03 -0.05 5 6 0.01 0.11 0.06 -0.02 0.05 0.04 0.02 0.08 0.02 6 1 0.30 0.56 -0.27 -0.05 -0.17 0.06 -0.09 -0.11 0.08 7 6 0.03 -0.01 -0.02 0.05 0.05 -0.05 -0.02 0.03 0.02 8 6 0.01 -0.02 -0.04 -0.02 -0.09 0.00 0.01 -0.01 -0.04 9 6 0.00 -0.02 -0.01 -0.02 0.01 0.05 0.01 -0.04 -0.01 10 6 0.01 -0.02 -0.01 -0.02 0.04 0.02 -0.02 -0.01 0.03 11 1 -0.25 -0.55 0.21 0.07 0.14 -0.10 -0.06 -0.16 0.04 12 1 -0.02 -0.02 0.02 0.19 -0.01 -0.40 -0.02 -0.03 0.02 13 1 0.02 -0.04 -0.02 0.13 -0.39 -0.15 -0.02 -0.01 0.03 14 6 0.01 -0.03 -0.03 0.00 -0.01 0.00 0.02 0.00 -0.02 15 1 0.11 0.11 -0.05 0.24 0.30 -0.09 -0.25 -0.34 0.09 16 1 -0.07 0.02 0.08 0.19 -0.07 -0.23 -0.32 0.12 0.40 17 6 0.02 -0.02 -0.03 0.01 0.00 -0.01 0.00 0.03 0.02 18 1 -0.08 -0.13 0.02 -0.24 -0.31 0.09 -0.25 -0.32 0.11 19 1 -0.01 0.08 0.06 0.06 -0.26 -0.19 0.10 -0.41 -0.31 37 38 39 A A A Frequencies -- 1344.5150 1371.1069 1433.9495 Red. masses -- 1.3758 2.4246 4.2619 Frc consts -- 1.4653 2.6855 5.1632 IR Inten -- 4.7485 26.3531 10.0853 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 0.05 0.03 -0.04 0.15 -0.03 -0.17 -0.09 0.00 0.09 5 6 -0.03 -0.06 0.00 -0.02 0.19 0.12 0.00 -0.12 -0.05 6 1 0.05 0.13 -0.03 -0.22 -0.33 0.18 -0.16 -0.31 0.20 7 6 -0.05 -0.03 0.04 -0.04 0.04 0.04 0.11 0.25 -0.11 8 6 0.02 0.08 0.01 0.01 -0.03 -0.06 0.12 0.23 -0.12 9 6 0.02 0.00 -0.05 0.01 -0.04 -0.02 0.04 -0.21 -0.04 10 6 0.01 -0.04 -0.01 -0.02 0.00 0.04 -0.11 -0.02 0.19 11 1 -0.08 -0.13 0.09 -0.17 -0.35 0.10 -0.09 -0.31 0.10 12 1 -0.13 0.02 0.27 0.00 -0.04 -0.03 -0.19 -0.15 0.34 13 1 -0.09 0.26 0.11 -0.03 0.00 0.04 0.05 -0.47 -0.03 14 6 -0.04 -0.01 0.04 -0.05 -0.06 0.02 -0.02 0.00 0.02 15 1 0.23 0.33 -0.07 0.26 0.36 -0.07 0.00 0.01 0.00 16 1 0.29 -0.12 -0.36 0.08 -0.07 -0.13 0.06 -0.04 -0.10 17 6 0.01 0.05 0.02 -0.04 -0.07 0.01 -0.01 -0.03 -0.01 18 1 -0.23 -0.27 0.11 0.31 0.36 -0.13 0.01 0.01 -0.01 19 1 0.10 -0.34 -0.27 -0.07 0.15 0.14 -0.04 0.07 0.08 40 41 42 A A A Frequencies -- 1491.2264 1600.4095 1761.1089 Red. masses -- 9.7114 8.6322 9.9170 Frc consts -- 12.7239 13.0267 18.1219 IR Inten -- 233.1895 50.7223 3.2465 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.09 0.07 0.02 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.02 -0.07 -0.02 0.01 0.03 0.15 0.63 0.15 5 6 -0.03 -0.01 0.01 -0.01 0.03 0.02 0.17 0.01 -0.17 6 1 -0.07 0.28 -0.12 -0.13 0.02 0.12 0.06 0.12 -0.03 7 6 0.00 0.22 0.10 0.05 0.43 -0.05 -0.04 -0.05 0.03 8 6 0.21 0.11 -0.22 -0.16 -0.22 0.26 0.01 -0.01 -0.01 9 6 -0.26 0.06 0.51 0.13 0.21 -0.28 -0.01 0.00 0.02 10 6 0.18 -0.41 -0.25 0.02 -0.46 0.01 0.00 -0.02 -0.01 11 1 0.08 0.15 -0.24 0.00 0.16 0.07 0.04 0.02 -0.04 12 1 -0.07 0.00 -0.07 -0.13 0.15 0.28 0.01 -0.01 0.00 13 1 -0.06 -0.01 -0.09 -0.18 0.20 0.21 0.00 0.00 0.03 14 6 -0.02 -0.02 0.02 0.04 0.02 -0.03 -0.12 -0.05 0.10 15 1 0.00 0.03 -0.01 0.00 -0.02 -0.02 -0.06 0.02 0.07 16 1 0.02 -0.03 -0.03 0.01 0.04 0.03 -0.03 -0.08 -0.01 17 6 -0.01 0.01 0.02 -0.02 -0.06 -0.01 -0.13 -0.49 -0.11 18 1 0.01 0.05 -0.01 0.03 0.00 -0.03 0.11 -0.15 -0.19 19 1 0.01 -0.07 -0.01 -0.05 0.00 0.04 -0.19 -0.14 0.14 43 44 45 A A A Frequencies -- 1767.6210 2723.0427 2728.1293 Red. masses -- 9.8020 1.0946 1.0950 Frc consts -- 18.0443 4.7818 4.8015 IR Inten -- 3.6589 37.0547 40.8905 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 -0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.48 0.24 -0.38 0.00 0.01 0.00 0.00 0.00 0.00 6 1 -0.04 -0.01 0.03 -0.01 0.01 0.01 0.06 -0.07 -0.08 7 6 0.01 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 8 6 -0.03 -0.06 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.07 0.09 -0.03 -0.04 0.08 0.13 0.00 0.00 0.00 12 1 0.01 -0.02 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.03 14 6 -0.39 -0.18 0.31 0.00 0.08 0.04 0.00 0.01 0.00 15 1 -0.11 0.17 0.20 0.30 -0.32 -0.48 0.03 -0.04 -0.05 16 1 -0.09 -0.27 -0.03 -0.31 -0.65 -0.02 -0.03 -0.07 0.00 17 6 0.05 0.17 0.03 -0.01 0.00 0.01 0.06 0.00 -0.06 18 1 -0.07 0.02 0.08 0.03 -0.04 -0.05 -0.27 0.40 0.47 19 1 0.07 0.05 -0.05 0.05 0.04 -0.04 -0.50 -0.40 0.33 46 47 48 A A A Frequencies -- 2736.1487 2743.3659 2753.0532 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7446 4.7934 IR Inten -- 96.2286 23.7819 127.1793 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.05 0.06 0.07 -0.28 0.30 0.36 -0.41 0.44 0.53 7 6 0.00 0.00 -0.01 0.02 -0.03 -0.02 0.03 -0.03 -0.04 8 6 0.02 -0.03 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 10 6 0.00 0.00 0.00 -0.03 -0.03 0.04 0.02 0.01 -0.03 11 1 -0.26 0.48 0.80 0.03 -0.05 -0.09 0.01 -0.02 -0.03 12 1 -0.01 -0.14 0.00 -0.01 -0.10 0.00 0.01 0.23 -0.01 13 1 0.02 0.02 -0.02 0.39 0.37 -0.61 -0.25 -0.25 0.40 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.06 0.12 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 17 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 18 1 -0.01 0.01 0.02 -0.02 0.04 0.04 0.00 0.00 0.00 19 1 -0.01 -0.01 0.01 -0.05 -0.04 0.03 -0.07 -0.06 0.05 49 50 51 A A A Frequencies -- 2771.0326 2779.5097 2788.2547 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3892 220.6251 122.6563 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.06 -0.06 -0.07 0.00 0.00 0.00 0.03 -0.04 -0.05 7 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 10 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.04 0.07 0.11 -0.01 0.02 0.04 -0.01 0.02 0.03 12 1 0.05 0.94 -0.03 0.01 0.13 0.00 0.00 0.08 0.00 13 1 0.10 0.10 -0.16 0.01 0.01 -0.01 0.02 0.02 -0.04 14 6 -0.01 0.00 0.01 0.04 0.02 -0.04 0.02 0.01 -0.02 15 1 0.05 -0.07 -0.09 -0.28 0.35 0.47 -0.14 0.18 0.24 16 1 0.04 0.11 0.01 -0.23 -0.54 -0.04 -0.12 -0.28 -0.02 17 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.05 0.01 18 1 -0.01 0.01 0.01 -0.15 0.18 0.24 0.28 -0.35 -0.47 19 1 0.02 0.02 -0.01 0.22 0.16 -0.16 -0.42 -0.30 0.30 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.142041637.986651927.33156 X 0.99028 0.11569 -0.07728 Y -0.11418 0.99318 0.02362 Z 0.07948 -0.01456 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05288 0.04494 Rotational constants (GHZ): 1.29545 1.10180 0.93639 1 imaginary frequencies ignored. Zero-point vibrational energy 344631.2 (Joules/Mol) 82.36884 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.83 140.49 210.92 260.51 319.55 (Kelvin) 363.69 426.51 471.64 481.79 577.60 615.00 655.05 706.28 791.49 858.65 868.62 1037.27 1121.33 1184.95 1209.62 1232.00 1319.00 1362.72 1366.69 1410.69 1423.41 1479.88 1495.77 1638.16 1649.11 1680.75 1701.60 1789.78 1878.84 1911.92 1934.45 1972.71 2063.13 2145.54 2302.63 2533.84 2543.21 3917.85 3925.16 3936.70 3947.09 3961.02 3986.89 3999.09 4011.67 Zero-point correction= 0.131263 (Hartree/Particle) Thermal correction to Energy= 0.141518 Thermal correction to Enthalpy= 0.142462 Thermal correction to Gibbs Free Energy= 0.095516 Sum of electronic and zero-point Energies= 0.140799 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151998 Sum of electronic and thermal Free Energies= 0.105052 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.813 98.807 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.026 32.851 27.676 Vibration 1 0.596 1.976 4.687 Vibration 2 0.603 1.951 3.501 Vibration 3 0.617 1.906 2.716 Vibration 4 0.630 1.865 2.317 Vibration 5 0.648 1.807 1.942 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.437 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.237 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.411 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.116347D-43 -43.934245 -101.162338 Total V=0 0.276990D+17 16.442465 37.860174 Vib (Bot) 0.181035D-57 -57.742237 -132.956413 Vib (Bot) 1 0.387006D+01 0.587718 1.353270 Vib (Bot) 2 0.210271D+01 0.322779 0.743225 Vib (Bot) 3 0.138455D+01 0.141307 0.325372 Vib (Bot) 4 0.110886D+01 0.044876 0.103331 Vib (Bot) 5 0.889839D+00 -0.050688 -0.116715 Vib (Bot) 6 0.771097D+00 -0.112891 -0.259942 Vib (Bot) 7 0.642813D+00 -0.191915 -0.441902 Vib (Bot) 8 0.570750D+00 -0.243554 -0.560803 Vib (Bot) 9 0.556306D+00 -0.254687 -0.586438 Vib (Bot) 10 0.443506D+00 -0.353100 -0.813043 Vib (Bot) 11 0.408441D+00 -0.388871 -0.895409 Vib (Bot) 12 0.375042D+00 -0.425920 -0.980717 Vib (Bot) 13 0.337504D+00 -0.471721 -1.086179 Vib (Bot) 14 0.285244D+00 -0.544784 -1.254410 Vib (Bot) 15 0.251030D+00 -0.600275 -1.382184 Vib (Bot) 16 0.246383D+00 -0.608389 -1.400867 Vib (V=0) 0.430996D+03 2.634473 6.066098 Vib (V=0) 1 0.440223D+01 0.643672 1.482110 Vib (V=0) 2 0.266134D+01 0.425100 0.978828 Vib (V=0) 3 0.197206D+01 0.294921 0.679080 Vib (V=0) 4 0.171637D+01 0.234612 0.540214 Vib (V=0) 5 0.152069D+01 0.182041 0.419166 Vib (V=0) 6 0.141902D+01 0.151987 0.349964 Vib (V=0) 7 0.131438D+01 0.118720 0.273362 Vib (V=0) 8 0.125879D+01 0.099952 0.230148 Vib (V=0) 9 0.124798D+01 0.096208 0.221527 Vib (V=0) 10 0.116835D+01 0.067575 0.155596 Vib (V=0) 11 0.114562D+01 0.059040 0.135945 Vib (V=0) 12 0.112503D+01 0.051162 0.117806 Vib (V=0) 13 0.110325D+01 0.042673 0.098259 Vib (V=0) 14 0.107564D+01 0.031668 0.072918 Vib (V=0) 15 0.105948D+01 0.025092 0.057777 Vib (V=0) 16 0.105741D+01 0.024243 0.055822 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750719D+06 5.875478 13.528787 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000130355 -0.000002768 -0.000037176 2 8 0.000014782 -0.000008764 0.000004213 3 8 0.000054735 0.000039872 0.000034804 4 6 0.000000652 -0.000004975 -0.000025214 5 6 -0.000063165 -0.000008531 -0.000033015 6 1 -0.000005006 0.000006425 -0.000005818 7 6 0.000050347 -0.000045744 0.000018654 8 6 0.000100274 -0.000045537 0.000099752 9 6 -0.000007642 0.000026564 -0.000079736 10 6 -0.000013520 0.000052594 0.000011822 11 1 -0.000018632 0.000004242 -0.000009062 12 1 -0.000001570 -0.000000517 0.000001258 13 1 0.000001735 -0.000001490 0.000001849 14 6 0.000003569 -0.000003828 0.000005071 15 1 -0.000001329 0.000000336 -0.000001707 16 1 0.000001678 -0.000000173 0.000001775 17 6 0.000013668 -0.000007694 0.000013176 18 1 -0.000000108 0.000000120 -0.000001134 19 1 -0.000000113 -0.000000133 0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130355 RMS 0.000034696 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066375 RMS 0.000015901 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 --- -0.04401 0.00193 0.00587 0.01024 0.01111 Eigenvalues --- 0.01431 0.01595 0.01768 0.01874 0.01937 Eigenvalues --- 0.02227 0.02345 0.02430 0.03204 0.03689 Eigenvalues --- 0.04348 0.04461 0.04851 0.05769 0.06606 Eigenvalues --- 0.07154 0.07407 0.08533 0.08585 0.09895 Eigenvalues --- 0.10366 0.10652 0.10708 0.10806 0.12784 Eigenvalues --- 0.14678 0.14959 0.16871 0.25909 0.26253 Eigenvalues --- 0.26785 0.26839 0.26949 0.27711 0.27920 Eigenvalues --- 0.28028 0.31736 0.34707 0.36039 0.38303 Eigenvalues --- 0.44492 0.50754 0.50782 0.58364 0.75675 Eigenvalues --- 0.76542 Eigenvectors required to have negative eigenvalues: R4 R3 R2 D44 D45 1 0.72696 0.46018 -0.16354 -0.14776 -0.13942 D27 R12 D38 R14 D18 1 0.13876 -0.12921 0.12174 0.12090 -0.12045 Angle between quadratic step and forces= 69.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00094616 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69530 -0.00001 0.00000 0.00004 0.00004 2.69534 R2 2.78049 0.00002 0.00000 0.00030 0.00030 2.78079 R3 4.39608 0.00005 0.00000 -0.00046 -0.00046 4.39562 R4 3.62523 0.00000 0.00000 -0.00098 -0.00098 3.62425 R5 2.81002 -0.00002 0.00000 -0.00005 -0.00005 2.80997 R6 2.79564 0.00000 0.00000 0.00004 0.00004 2.79568 R7 2.53485 0.00000 0.00000 -0.00002 -0.00002 2.53484 R8 2.81137 -0.00003 0.00000 -0.00005 -0.00005 2.81132 R9 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R10 2.06062 0.00000 0.00000 0.00002 0.00002 2.06064 R11 2.62148 -0.00004 0.00000 0.00005 0.00005 2.62152 R12 2.63210 -0.00007 0.00000 0.00004 0.00004 2.63214 R13 2.06301 0.00000 0.00000 0.00003 0.00003 2.06304 R14 2.66463 0.00002 0.00000 -0.00010 -0.00010 2.66454 R15 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R16 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04097 R20 2.04016 0.00000 0.00000 0.00000 0.00000 2.04015 A1 2.28140 0.00000 0.00000 -0.00032 -0.00032 2.28108 A2 1.80211 0.00001 0.00000 -0.00035 -0.00035 1.80176 A3 1.66946 -0.00006 0.00000 -0.00068 -0.00068 1.66879 A4 2.09496 0.00006 0.00000 0.00087 0.00087 2.09583 A5 2.01143 0.00000 0.00000 0.00001 0.00001 2.01144 A6 2.15275 0.00000 0.00000 0.00002 0.00002 2.15277 A7 2.11891 0.00000 0.00000 -0.00004 -0.00004 2.11887 A8 2.01014 0.00000 0.00000 -0.00006 -0.00006 2.01007 A9 2.16627 0.00000 0.00000 0.00002 0.00002 2.16630 A10 2.10671 0.00000 0.00000 0.00004 0.00004 2.10675 A11 1.54890 0.00001 0.00000 0.00071 0.00071 1.54961 A12 1.81479 -0.00002 0.00000 -0.00026 -0.00026 1.81453 A13 1.67972 0.00001 0.00000 0.00005 0.00005 1.67978 A14 2.02907 0.00000 0.00000 -0.00008 -0.00008 2.02899 A15 2.08815 -0.00001 0.00000 -0.00017 -0.00017 2.08798 A16 2.10206 0.00000 0.00000 0.00006 0.00006 2.10212 A17 1.63296 -0.00002 0.00000 -0.00060 -0.00060 1.63235 A18 1.67339 -0.00001 0.00000 0.00001 0.00001 1.67339 A19 1.66841 0.00001 0.00000 0.00000 0.00000 1.66841 A20 2.08625 0.00001 0.00000 0.00021 0.00021 2.08647 A21 2.04580 -0.00001 0.00000 -0.00001 -0.00001 2.04579 A22 2.11138 0.00000 0.00000 -0.00003 -0.00003 2.11134 A23 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A24 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A25 2.10172 0.00000 0.00000 0.00003 0.00003 2.10176 A26 2.08937 0.00000 0.00000 -0.00007 -0.00007 2.08930 A27 2.10311 0.00000 0.00000 0.00002 0.00002 2.10313 A28 2.08352 0.00000 0.00000 0.00005 0.00005 2.08356 A29 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A30 2.15401 0.00000 0.00000 -0.00001 -0.00001 2.15400 A31 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A32 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A33 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A34 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 1.84537 -0.00003 0.00000 -0.00043 -0.00043 1.84494 D2 -0.12511 0.00002 0.00000 0.00087 0.00087 -0.12424 D3 -1.14894 0.00000 0.00000 -0.00009 -0.00009 -1.14904 D4 0.88924 0.00001 0.00000 -0.00001 -0.00001 0.88923 D5 3.04531 0.00001 0.00000 0.00000 0.00000 3.04531 D6 1.19268 -0.00002 0.00000 -0.00085 -0.00085 1.19183 D7 -3.05232 -0.00001 0.00000 -0.00077 -0.00077 -3.05309 D8 -0.89625 -0.00001 0.00000 -0.00076 -0.00076 -0.89701 D9 -0.97654 -0.00002 0.00000 -0.00097 -0.00097 -0.97750 D10 1.12122 -0.00001 0.00000 -0.00084 -0.00084 1.12037 D11 -3.03268 -0.00001 0.00000 -0.00088 -0.00088 -3.03355 D12 0.01437 -0.00001 0.00000 -0.00143 -0.00143 0.01294 D13 -3.11467 0.00000 0.00000 -0.00135 -0.00135 -3.11602 D14 3.14045 -0.00002 0.00000 -0.00197 -0.00197 3.13848 D15 0.01141 -0.00001 0.00000 -0.00189 -0.00189 0.00952 D16 -1.20870 -0.00002 0.00000 0.00080 0.00080 -1.20789 D17 -3.04110 0.00000 0.00000 0.00075 0.00075 -3.04035 D18 0.47499 0.00000 0.00000 0.00126 0.00126 0.47625 D19 1.94808 -0.00001 0.00000 0.00134 0.00134 1.94941 D20 0.11567 0.00000 0.00000 0.00128 0.00128 0.11695 D21 -2.65142 0.00001 0.00000 0.00179 0.00179 -2.64963 D22 3.13855 0.00000 0.00000 0.00021 0.00021 3.13875 D23 0.00724 0.00000 0.00000 0.00026 0.00026 0.00750 D24 -0.01948 0.00000 0.00000 -0.00037 -0.00037 -0.01985 D25 3.13240 0.00000 0.00000 -0.00032 -0.00032 3.13208 D26 1.21164 0.00000 0.00000 0.00070 0.00070 1.21234 D27 -0.51296 0.00002 0.00000 0.00101 0.00101 -0.51195 D28 2.92472 -0.00001 0.00000 0.00038 0.00038 2.92510 D29 -1.94204 -0.00001 0.00000 0.00062 0.00062 -1.94142 D30 2.61655 0.00001 0.00000 0.00093 0.00093 2.61748 D31 -0.22895 -0.00002 0.00000 0.00030 0.00030 -0.22865 D32 -3.13327 0.00000 0.00000 -0.00009 -0.00009 -3.13336 D33 0.00633 0.00000 0.00000 -0.00021 -0.00021 0.00612 D34 0.02153 0.00001 0.00000 0.00000 0.00000 0.02153 D35 -3.12206 0.00001 0.00000 -0.00012 -0.00012 -3.12218 D36 1.11670 0.00002 0.00000 0.00027 0.00027 1.11697 D37 -1.89548 0.00002 0.00000 0.00027 0.00027 -1.89521 D38 -0.49100 0.00000 0.00000 -0.00056 -0.00056 -0.49156 D39 2.78000 0.00000 0.00000 -0.00056 -0.00056 2.77944 D40 3.04094 0.00000 0.00000 0.00001 0.00001 3.04095 D41 0.02876 0.00000 0.00000 0.00001 0.00001 0.02877 D42 -1.16916 0.00001 0.00000 0.00036 0.00036 -1.16880 D43 1.81024 0.00001 0.00000 0.00056 0.00056 1.81080 D44 0.53211 -0.00002 0.00000 -0.00030 -0.00030 0.53181 D45 -2.77168 -0.00001 0.00000 -0.00010 -0.00010 -2.77177 D46 -2.91694 0.00001 0.00000 0.00036 0.00036 -2.91657 D47 0.06247 0.00001 0.00000 0.00056 0.00056 0.06303 D48 -0.02245 0.00001 0.00000 0.00012 0.00012 -0.02233 D49 2.99119 0.00002 0.00000 0.00012 0.00012 2.99131 D50 -3.00277 0.00001 0.00000 -0.00007 -0.00007 -3.00284 D51 0.01088 0.00001 0.00000 -0.00008 -0.00008 0.01080 Item Value Threshold Converged? 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KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 19:49:58 2017.