Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7888. 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 19-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E3_Endo_TS_PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.55693 -1.10533 -0.26492 C 1.49259 -1.39018 0.52358 C 0.5168 -0.36723 0.88898 C 0.72765 0.9783 0.37438 C 1.87109 1.21325 -0.4957 C 2.75368 0.22812 -0.7908 H -0.82708 -1.72839 1.86406 H 3.28964 -1.86777 -0.52932 H 1.32966 -2.39334 0.9155 C -0.62799 -0.70794 1.56897 C -0.21349 1.96253 0.57326 H 1.99531 2.22149 -0.89162 H 3.61844 0.40368 -1.42633 H -0.18742 2.89865 0.02713 S -2.06516 -0.28953 -0.30705 O -1.76064 1.13295 -0.38493 O -1.80209 -1.35055 -1.21938 H -0.913 1.96223 1.40372 H -1.2247 0.00756 2.11771 Add virtual bond connecting atoms O16 and C11 Dist= 3.78D+00. Add virtual bond connecting atoms O16 and H18 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4468 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4602 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4559 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3744 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4559 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3762 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3552 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0808 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0813 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0841 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0858 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4568 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4238 calculate D2E/DX2 analytically ! ! R20 R(16,18) 2.146 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8046 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4785 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7162 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5552 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3668 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0776 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5297 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4485 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6414 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3015 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.7181 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5332 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6221 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1112 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2625 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1494 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9921 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8572 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.506 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 123.1419 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.6173 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.8908 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 99.389 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.4279 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 97.783 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.6425 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.901 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 122.7593 calculate D2E/DX2 analytically ! ! A29 A(15,16,18) 114.5399 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8806 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.3231 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4229 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3734 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1479 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4456 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8556 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.262 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0175 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.0181 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.7871 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.1772 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.5665 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.9331 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.3809 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.9857 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 1.0836 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 160.9543 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 173.828 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) -26.3013 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -2.3474 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.392 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.7286 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.0108 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.482 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -61.1419 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 25.9222 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.714 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 111.0541 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -161.8818 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.4964 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9261 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.2735 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.304 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 39.9635 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 164.2308 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,11) -100.7771 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,18) -133.9379 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556934 -1.105330 -0.264917 2 6 0 1.492587 -1.390176 0.523579 3 6 0 0.516795 -0.367228 0.888981 4 6 0 0.727653 0.978300 0.374376 5 6 0 1.871094 1.213247 -0.495701 6 6 0 2.753679 0.228116 -0.790799 7 1 0 -0.827083 -1.728388 1.864056 8 1 0 3.289636 -1.867766 -0.529321 9 1 0 1.329662 -2.393335 0.915496 10 6 0 -0.627988 -0.707938 1.568972 11 6 0 -0.213489 1.962529 0.573258 12 1 0 1.995308 2.221491 -0.891622 13 1 0 3.618436 0.403677 -1.426327 14 1 0 -0.187420 2.898651 0.027127 15 16 0 -2.065162 -0.289528 -0.307051 16 8 0 -1.760638 1.132952 -0.384933 17 8 0 -1.802092 -1.350551 -1.219383 18 1 0 -0.912996 1.962228 1.403723 19 1 0 -1.224697 0.007556 2.117709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354879 0.000000 3 C 2.457324 1.460175 0.000000 4 C 2.845431 2.493404 1.455928 0.000000 5 C 2.428876 2.821349 2.499874 1.455916 0.000000 6 C 1.446837 2.436557 2.860025 2.454626 1.355183 7 H 4.046270 2.700395 2.146983 3.458686 4.637006 8 H 1.089986 2.136838 3.457144 3.934529 3.392054 9 H 2.135071 1.089253 2.183247 3.467441 3.910506 10 C 3.696593 2.460718 1.374409 2.471481 3.768188 11 C 4.217765 3.762153 2.461862 1.376230 2.459590 12 H 3.431606 3.911478 3.472465 2.180648 1.090293 13 H 2.180083 3.396951 3.946533 3.453889 2.138848 14 H 4.862986 4.632810 3.450315 2.155386 2.711349 15 S 4.693728 3.815619 2.846582 3.141902 4.217586 16 O 4.864744 4.216046 3.010000 2.606158 3.634308 17 O 4.469032 3.727519 3.284716 3.789884 4.537518 18 H 4.922874 4.219016 2.781299 2.172418 3.452527 19 H 4.606100 3.446525 2.164031 2.791635 4.226999 6 7 8 9 10 6 C 0.000000 7 H 4.868061 0.000000 8 H 2.179069 4.763933 0.000000 9 H 3.436753 2.448156 2.491027 0.000000 10 C 4.228521 1.080755 4.593018 2.664580 0.000000 11 C 3.697692 3.957970 5.306480 4.633788 2.880043 12 H 2.135143 5.582221 4.304483 5.000538 4.638724 13 H 1.087438 5.927475 2.464180 4.306495 5.314096 14 H 4.055961 5.019260 5.926068 5.576366 3.947008 15 S 4.870646 2.883897 5.586958 4.176776 2.400000 16 O 4.621960 3.757225 5.876259 4.865775 2.913678 17 O 4.840550 3.255918 5.164242 3.931029 3.092959 18 H 4.611678 3.720206 6.005633 4.923293 2.690413 19 H 4.933107 1.798871 5.559029 3.705988 1.081252 11 12 13 14 15 11 C 0.000000 12 H 2.663028 0.000000 13 H 4.594781 2.494975 0.000000 14 H 1.084096 2.463117 4.777234 0.000000 15 S 3.045554 4.809819 5.834089 3.715114 0.000000 16 O 2.000000 3.943194 5.527276 2.400521 1.456794 17 O 4.088242 5.223711 5.701076 4.713456 1.423842 18 H 1.085809 3.714035 5.565262 1.816140 3.053627 19 H 2.688827 4.932141 6.014403 3.715496 2.583428 16 17 18 19 16 O 0.000000 17 O 2.620270 0.000000 18 H 2.146040 4.318065 0.000000 19 H 2.795884 3.648839 2.104204 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556934 -1.105330 -0.264917 2 6 0 1.492587 -1.390176 0.523579 3 6 0 0.516795 -0.367228 0.888981 4 6 0 0.727653 0.978300 0.374376 5 6 0 1.871094 1.213247 -0.495701 6 6 0 2.753679 0.228116 -0.790799 7 1 0 -0.827083 -1.728388 1.864056 8 1 0 3.289636 -1.867766 -0.529321 9 1 0 1.329662 -2.393335 0.915496 10 6 0 -0.627988 -0.707938 1.568972 11 6 0 -0.213489 1.962529 0.573258 12 1 0 1.995308 2.221491 -0.891622 13 1 0 3.618436 0.403677 -1.426327 14 1 0 -0.187420 2.898651 0.027127 15 16 0 -2.065162 -0.289528 -0.307051 16 8 0 -1.760638 1.132952 -0.384933 17 8 0 -1.802092 -1.350551 -1.219383 18 1 0 -0.912996 1.962228 1.403723 19 1 0 -1.224697 0.007556 2.117709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6541883 0.8075406 0.6944280 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2118654111 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) = -0.503987905751E-02 A.U. after 22 cycles NFock= 21 Conv=0.88D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=9.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.23D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.00D-05 Max=7.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.03D-05 Max=3.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.86D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.23D-07 Max=5.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.39D-07 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.97D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.82D-09 Max=5.21D-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 -- -1.16902 -1.09744 -1.08407 -1.01335 -0.98674 Alpha occ. eigenvalues -- -0.90046 -0.84442 -0.77143 -0.75030 -0.71333 Alpha occ. eigenvalues -- -0.63113 -0.60886 -0.58883 -0.56832 -0.54590 Alpha occ. eigenvalues -- -0.53565 -0.52462 -0.51721 -0.50975 -0.49447 Alpha occ. eigenvalues -- -0.47793 -0.45355 -0.44423 -0.43186 -0.42726 Alpha occ. eigenvalues -- -0.39685 -0.37451 -0.34300 -0.30779 Alpha virt. eigenvalues -- -0.03033 -0.01402 0.01951 0.03309 0.04589 Alpha virt. eigenvalues -- 0.09470 0.10277 0.14429 0.14604 0.16292 Alpha virt. eigenvalues -- 0.17248 0.18419 0.18875 0.19557 0.20821 Alpha virt. eigenvalues -- 0.20994 0.21211 0.21600 0.21707 0.22553 Alpha virt. eigenvalues -- 0.22798 0.22943 0.23677 0.27927 0.28906 Alpha virt. eigenvalues -- 0.29458 0.30079 0.33080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.057184 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.246259 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.801745 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172107 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.070111 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216864 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.828126 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858831 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839362 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.537550 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.070327 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858875 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846982 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854210 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.819327 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.631213 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.607597 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853351 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.829977 Mulliken charges: 1 1 C -0.057184 2 C -0.246259 3 C 0.198255 4 C -0.172107 5 C -0.070111 6 C -0.216864 7 H 0.171874 8 H 0.141169 9 H 0.160638 10 C -0.537550 11 C -0.070327 12 H 0.141125 13 H 0.153018 14 H 0.145790 15 S 1.180673 16 O -0.631213 17 O -0.607597 18 H 0.146649 19 H 0.170023 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083985 2 C -0.085620 3 C 0.198255 4 C -0.172107 5 C 0.071013 6 C -0.063845 10 C -0.195654 11 C 0.222111 15 S 1.180673 16 O -0.631213 17 O -0.607597 APT charges: 1 1 C -0.057184 2 C -0.246259 3 C 0.198255 4 C -0.172107 5 C -0.070111 6 C -0.216864 7 H 0.171874 8 H 0.141169 9 H 0.160638 10 C -0.537550 11 C -0.070327 12 H 0.141125 13 H 0.153018 14 H 0.145790 15 S 1.180673 16 O -0.631213 17 O -0.607597 18 H 0.146649 19 H 0.170023 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.083985 2 C -0.085620 3 C 0.198255 4 C -0.172107 5 C 0.071013 6 C -0.063845 10 C -0.195654 11 C 0.222111 15 S 1.180673 16 O -0.631213 17 O -0.607597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0116 Y= 1.5113 Z= 2.2683 Tot= 2.7257 N-N= 3.412118654111D+02 E-N=-6.110094452771D+02 KE=-3.439983440437D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.536 -4.430 122.573 -18.101 2.117 54.328 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010634 -0.000014475 0.000014590 2 6 -0.000008386 -0.000011449 0.000015930 3 6 0.000023071 -0.000040483 0.000000252 4 6 -0.000052572 0.000008267 0.000013187 5 6 -0.000025009 0.000017313 -0.000020120 6 6 0.000003777 0.000004897 -0.000021761 7 1 -0.000003481 -0.000019860 0.000016033 8 1 0.000005277 -0.000008679 -0.000004660 9 1 -0.000001566 0.000007453 -0.000002062 10 6 -0.003519984 0.001014850 -0.004606486 11 6 -0.000565177 -0.000212607 -0.000310754 12 1 0.000001267 -0.000002773 0.000007743 13 1 0.000012737 0.000003326 -0.000001503 14 1 0.000031343 0.000027154 -0.000005646 15 16 0.003540751 -0.001022929 0.004553944 16 8 0.000548745 0.000263006 0.000364359 17 8 -0.000014896 -0.000003943 0.000025341 18 1 0.000021596 -0.000002683 -0.000023654 19 1 -0.000008125 -0.000006385 -0.000014732 ------------------------------------------------------------------- Cartesian Forces: Max 0.004606486 RMS 0.001107700 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013252070 RMS 0.002906367 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07841 0.00689 0.00838 0.00903 0.01111 Eigenvalues --- 0.01647 0.01666 0.01985 0.02262 0.02311 Eigenvalues --- 0.02471 0.02705 0.02912 0.03044 0.03306 Eigenvalues --- 0.03712 0.06393 0.07575 0.07897 0.08568 Eigenvalues --- 0.09472 0.10294 0.10803 0.10943 0.11158 Eigenvalues --- 0.11261 0.13792 0.14837 0.14989 0.16489 Eigenvalues --- 0.19221 0.20740 0.24383 0.26263 0.26369 Eigenvalues --- 0.26794 0.27168 0.27484 0.27947 0.28064 Eigenvalues --- 0.29677 0.40528 0.41384 0.43058 0.46042 Eigenvalues --- 0.48815 0.57138 0.63809 0.66532 0.70473 Eigenvalues --- 0.80692 Eigenvectors required to have negative eigenvalues: R16 D20 D27 D30 D18 1 -0.65439 -0.29081 0.28100 0.23793 -0.22241 R18 R20 R7 A27 R9 1 0.20452 -0.16453 0.16327 -0.13865 0.13642 RFO step: Lambda0=1.595880272D-03 Lambda=-2.43048236D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04005901 RMS(Int)= 0.00080515 Iteration 2 RMS(Cart)= 0.00126587 RMS(Int)= 0.00027061 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00027061 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56035 0.00036 0.00000 -0.00170 -0.00170 2.55865 R2 2.73413 0.00065 0.00000 0.00349 0.00349 2.73761 R3 2.05978 0.00001 0.00000 0.00025 0.00025 2.06002 R4 2.75933 -0.00025 0.00000 0.00085 0.00085 2.76018 R5 2.05839 -0.00001 0.00000 0.00070 0.00070 2.05909 R6 2.75130 -0.00260 0.00000 0.00825 0.00825 2.75956 R7 2.59726 0.00042 0.00000 0.00031 0.00031 2.59756 R8 2.75128 -0.00033 0.00000 0.00773 0.00774 2.75902 R9 2.60070 -0.00245 0.00000 -0.01581 -0.01581 2.58488 R10 2.56093 0.00031 0.00000 -0.00327 -0.00327 2.55766 R11 2.06035 -0.00001 0.00000 0.00017 0.00017 2.06052 R12 2.05496 0.00001 0.00000 0.00078 0.00078 2.05574 R13 2.04233 0.00002 0.00000 0.00361 0.00361 2.04594 R14 2.04327 -0.00001 0.00000 0.00486 0.00486 2.04813 R15 2.04864 0.00003 0.00000 -0.00208 -0.00208 2.04656 R16 3.77945 -0.00427 0.00000 0.19078 0.19075 3.97020 R17 2.05188 -0.00017 0.00000 -0.00319 -0.00297 2.04891 R18 2.75294 0.00051 0.00000 -0.01015 -0.01015 2.74279 R19 2.69067 -0.00002 0.00000 0.00430 0.00430 2.69497 R20 4.05543 -0.00080 0.00000 0.02477 0.02469 4.08011 A1 2.10844 0.00006 0.00000 0.00006 0.00006 2.10849 A2 2.12020 -0.00003 0.00000 0.00088 0.00088 2.12108 A3 2.05454 -0.00003 0.00000 -0.00094 -0.00094 2.05360 A4 2.12154 -0.00077 0.00000 0.00096 0.00096 2.12250 A5 2.11825 0.00039 0.00000 -0.00013 -0.00013 2.11812 A6 2.04339 0.00038 0.00000 -0.00082 -0.00082 2.04257 A7 2.05128 0.00056 0.00000 0.00085 0.00086 2.05214 A8 2.10222 0.00265 0.00000 -0.00062 -0.00062 2.10160 A9 2.12304 -0.00342 0.00000 -0.00066 -0.00066 2.12238 A10 2.06475 0.00106 0.00000 -0.00427 -0.00427 2.06048 A11 2.10693 -0.00653 0.00000 0.00636 0.00635 2.11328 A12 2.10370 0.00527 0.00000 -0.00139 -0.00140 2.10230 A13 2.12271 -0.00097 0.00000 0.00124 0.00124 2.12395 A14 2.04398 0.00048 0.00000 -0.00281 -0.00281 2.04116 A15 2.11643 0.00048 0.00000 0.00159 0.00159 2.11802 A16 2.09700 0.00001 0.00000 0.00127 0.00126 2.09827 A17 2.05935 -0.00001 0.00000 -0.00185 -0.00185 2.05750 A18 2.12681 0.00000 0.00000 0.00059 0.00059 2.12740 A19 2.12068 0.00000 0.00000 -0.00268 -0.00288 2.11781 A20 2.14923 0.00001 0.00000 -0.00594 -0.00614 2.14309 A21 1.96554 -0.00001 0.00000 -0.00192 -0.00213 1.96341 A22 2.12740 0.00092 0.00000 0.00573 0.00514 2.13253 A23 1.73467 -0.01325 0.00000 -0.03386 -0.03367 1.70099 A24 2.15422 0.00145 0.00000 0.01308 0.01167 2.16589 A25 1.70664 0.00983 0.00000 0.03604 0.03617 1.74281 A26 1.98344 -0.00177 0.00000 -0.00414 -0.00516 1.97827 A27 2.28465 0.00007 0.00000 -0.00779 -0.00779 2.27687 A28 2.14255 -0.00959 0.00000 -0.02105 -0.02180 2.12075 A29 1.99910 -0.00697 0.00000 -0.00900 -0.00799 1.99111 D1 -0.01537 -0.00063 0.00000 0.00052 0.00052 -0.01485 D2 3.12978 -0.00125 0.00000 -0.00143 -0.00143 3.12835 D3 3.13152 0.00013 0.00000 0.00081 0.00081 3.13233 D4 -0.00652 -0.00048 0.00000 -0.00115 -0.00115 -0.00766 D5 0.00258 0.00051 0.00000 0.00003 0.00003 0.00261 D6 -3.13192 0.00061 0.00000 0.00028 0.00028 -3.13163 D7 3.13907 -0.00023 0.00000 -0.00024 -0.00024 3.13883 D8 0.00457 -0.00013 0.00000 0.00001 0.00001 0.00459 D9 -0.00031 -0.00039 0.00000 0.00092 0.00092 0.00062 D10 3.01974 -0.00258 0.00000 -0.00295 -0.00295 3.01679 D11 3.13788 0.00020 0.00000 0.00279 0.00279 3.14067 D12 -0.12527 -0.00200 0.00000 -0.00108 -0.00108 -0.12634 D13 0.02734 0.00152 0.00000 -0.00293 -0.00292 0.02442 D14 3.03571 0.00032 0.00000 0.00284 0.00285 3.03855 D15 -2.99116 0.00329 0.00000 0.00099 0.00099 -2.99017 D16 0.01720 0.00209 0.00000 0.00676 0.00676 0.02397 D17 0.01891 0.00100 0.00000 0.02583 0.02579 0.04471 D18 2.80918 0.00101 0.00000 -0.01214 -0.01211 2.79707 D19 3.03387 -0.00098 0.00000 0.02190 0.02187 3.05574 D20 -0.45905 -0.00098 0.00000 -0.01606 -0.01603 -0.47508 D21 -0.04097 -0.00167 0.00000 0.00360 0.00359 -0.03738 D22 3.11353 -0.00108 0.00000 0.00218 0.00217 3.11570 D23 -3.04959 0.00045 0.00000 -0.00278 -0.00276 -3.05235 D24 0.10491 0.00105 0.00000 -0.00420 -0.00418 0.10073 D25 -2.90566 0.00492 0.00000 0.01347 0.01352 -2.89214 D26 -1.06713 0.00814 0.00000 0.03625 0.03623 -1.03090 D27 0.45243 0.00158 0.00000 -0.07255 -0.07260 0.37983 D28 0.09973 0.00335 0.00000 0.01916 0.01923 0.11896 D29 1.93826 0.00657 0.00000 0.04195 0.04194 1.98020 D30 -2.82537 0.00001 0.00000 -0.06686 -0.06689 -2.89226 D31 0.02612 0.00065 0.00000 -0.00207 -0.00207 0.02405 D32 -3.12285 0.00055 0.00000 -0.00234 -0.00234 -3.12519 D33 -3.12891 0.00003 0.00000 -0.00062 -0.00062 -3.12953 D34 0.00531 -0.00007 0.00000 -0.00089 -0.00089 0.00441 D35 0.69749 -0.00011 0.00000 -0.00308 -0.00230 0.69519 D36 2.86637 0.00005 0.00000 0.00409 0.00369 2.87005 D37 -1.75889 -0.00083 0.00000 -0.02124 -0.02168 -1.78057 D38 -2.33766 0.00083 0.00000 -0.00799 -0.00755 -2.34521 Item Value Threshold Converged? Maximum Force 0.013252 0.000450 NO RMS Force 0.002906 0.000300 NO Maximum Displacement 0.140335 0.001800 NO RMS Displacement 0.040903 0.001200 NO Predicted change in Energy=-4.458580D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.544114 -1.104269 -0.278560 2 6 0 1.472888 -1.385369 0.500361 3 6 0 0.507913 -0.355180 0.875807 4 6 0 0.737009 0.998890 0.379348 5 6 0 1.893366 1.228005 -0.482032 6 6 0 2.761828 0.235259 -0.785459 7 1 0 -0.846499 -1.713900 1.839750 8 1 0 3.268132 -1.872359 -0.550943 9 1 0 1.293808 -2.392251 0.876391 10 6 0 -0.645806 -0.692316 1.542678 11 6 0 -0.181210 1.991513 0.585787 12 1 0 2.033257 2.240190 -0.862617 13 1 0 3.632679 0.405874 -1.414684 14 1 0 -0.148483 2.929204 0.044920 15 16 0 -2.053453 -0.351682 -0.258124 16 8 0 -1.800502 1.071728 -0.386753 17 8 0 -1.781394 -1.424813 -1.157114 18 1 0 -0.929112 1.974037 1.370586 19 1 0 -1.228316 0.025946 2.107882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353980 0.000000 3 C 2.457603 1.460624 0.000000 4 C 2.849868 2.498169 1.460295 0.000000 5 C 2.429893 2.823406 2.503933 1.460010 0.000000 6 C 1.448683 2.437445 2.861565 2.457600 1.353455 7 H 4.044150 2.698416 2.147030 3.464030 4.642449 8 H 1.090118 2.136657 3.457782 3.939048 3.392196 9 H 2.134497 1.089624 2.183412 3.472307 3.912932 10 C 3.696242 2.460815 1.374572 2.475014 3.772861 11 C 4.214066 3.761205 2.462919 1.367861 2.455004 12 H 3.433293 3.913617 3.476310 2.182558 1.090382 13 H 2.180890 3.397153 3.948381 3.457618 2.137979 14 H 4.860414 4.631609 3.450856 2.149895 2.709410 15 S 4.658801 3.752184 2.801144 3.164980 4.257103 16 O 4.860283 4.188004 2.993143 2.651637 3.698399 17 O 4.425452 3.652277 3.243117 3.818037 4.582252 18 H 4.925337 4.220486 2.781205 2.170121 3.457620 19 H 4.604750 3.445640 2.162813 2.792303 4.230543 6 7 8 9 10 6 C 0.000000 7 H 4.869391 0.000000 8 H 2.180229 4.761377 0.000000 9 H 3.438115 2.443182 2.491089 0.000000 10 C 4.229964 1.082664 4.592893 2.663798 0.000000 11 C 3.691371 3.968011 5.302794 4.634384 2.886941 12 H 2.134600 5.588435 4.305243 5.003043 4.643535 13 H 1.087849 5.928560 2.463593 4.306837 5.315774 14 H 4.051763 5.026634 5.923118 5.575790 3.950445 15 S 4.879500 2.777310 5.542335 4.081079 2.310928 16 O 4.655481 3.691498 5.863929 4.813464 2.857950 17 O 4.851271 3.152585 5.105434 3.811555 3.019104 18 H 4.614642 3.718577 6.008652 4.924436 2.686878 19 H 4.933203 1.801317 5.557964 3.704775 1.083824 11 12 13 14 15 11 C 0.000000 12 H 2.657739 0.000000 13 H 4.589323 2.495525 0.000000 14 H 1.082993 2.461372 4.774393 0.000000 15 S 3.115773 4.876926 5.851805 3.805911 0.000000 16 O 2.100939 4.036019 5.569512 2.523039 1.451422 17 O 4.155667 5.298163 5.721009 4.802993 1.426117 18 H 1.084238 3.719363 5.570171 1.810833 3.053819 19 H 2.697528 4.936051 6.015156 3.721661 2.534056 16 17 18 19 16 O 0.000000 17 O 2.612764 0.000000 18 H 2.159103 4.320629 0.000000 19 H 2.764826 3.615356 2.104326 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.511431 -1.173681 -0.225826 2 6 0 1.421641 -1.401613 0.544672 3 6 0 0.484264 -0.332923 0.880308 4 6 0 0.762028 1.000280 0.353167 5 6 0 1.936385 1.171534 -0.497237 6 6 0 2.777507 0.145074 -0.763198 7 1 0 -0.924573 -1.624150 1.858904 8 1 0 3.214769 -1.970424 -0.468466 9 1 0 1.206285 -2.392534 0.943391 10 6 0 -0.688216 -0.617180 1.539046 11 6 0 -0.127527 2.025661 0.521477 12 1 0 2.112801 2.168843 -0.901199 13 1 0 3.661593 0.272615 -1.384116 14 1 0 -0.058387 2.947725 -0.042340 15 16 0 -2.060341 -0.279662 -0.289545 16 8 0 -1.761501 1.131521 -0.450421 17 8 0 -1.809809 -1.383354 -1.157247 18 1 0 -0.886050 2.051341 1.295787 19 1 0 -1.255599 0.132926 2.077647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6592680 0.8138327 0.6904316 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2641283546 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E3_Endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 0.017155 0.003715 0.010858 Ang= 2.37 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) = -0.539153161321E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163291 0.000229021 -0.000177969 2 6 -0.000265550 0.000140846 0.000226642 3 6 0.001169311 0.000350714 -0.000288119 4 6 0.001055843 -0.001202951 -0.000263818 5 6 -0.000288620 0.000120350 0.000321910 6 6 0.000120476 -0.000334667 0.000012842 7 1 0.000213033 -0.000142377 0.000357596 8 1 -0.000004368 -0.000003615 0.000001114 9 1 -0.000002030 -0.000004665 -0.000013303 10 6 -0.000872264 -0.000102945 -0.000069729 11 6 -0.001556970 0.000151826 -0.000562289 12 1 0.000002399 -0.000005044 -0.000002154 13 1 -0.000013928 -0.000000851 -0.000004641 14 1 0.000244694 0.000385353 0.000164807 15 16 -0.000599844 -0.000874294 -0.000153951 16 8 0.000309345 0.001375941 -0.000088760 17 8 0.000047758 -0.000150120 -0.000196015 18 1 0.000054237 -0.000010286 0.000292554 19 1 0.000223187 0.000077765 0.000443280 ------------------------------------------------------------------- Cartesian Forces: Max 0.001556970 RMS 0.000464599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001839144 RMS 0.000440087 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08160 0.00688 0.00838 0.00901 0.01111 Eigenvalues --- 0.01651 0.01673 0.01973 0.02275 0.02310 Eigenvalues --- 0.02634 0.02704 0.02886 0.03046 0.03271 Eigenvalues --- 0.03708 0.06384 0.07641 0.07895 0.08547 Eigenvalues --- 0.09476 0.10294 0.10803 0.10943 0.11157 Eigenvalues --- 0.11261 0.13790 0.14837 0.14993 0.16489 Eigenvalues --- 0.19246 0.20985 0.24395 0.26263 0.26367 Eigenvalues --- 0.26795 0.27161 0.27486 0.27951 0.28064 Eigenvalues --- 0.29668 0.40534 0.41416 0.43073 0.46039 Eigenvalues --- 0.48929 0.57355 0.63809 0.66533 0.70483 Eigenvalues --- 0.81094 Eigenvectors required to have negative eigenvalues: R16 D27 D20 D30 D18 1 -0.66175 0.28445 -0.28206 0.23785 -0.21278 R18 R20 R7 A27 R9 1 0.20084 -0.16464 0.16142 -0.13471 0.13277 RFO step: Lambda0=2.390090690D-07 Lambda=-4.69476452D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00629692 RMS(Int)= 0.00001841 Iteration 2 RMS(Cart)= 0.00002255 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55865 0.00013 0.00000 0.00024 0.00024 2.55889 R2 2.73761 -0.00029 0.00000 -0.00029 -0.00029 2.73732 R3 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76018 -0.00020 0.00000 -0.00031 -0.00031 2.75987 R5 2.05909 0.00000 0.00000 -0.00008 -0.00008 2.05901 R6 2.75956 -0.00015 0.00000 -0.00052 -0.00052 2.75904 R7 2.59756 0.00076 0.00000 -0.00012 -0.00012 2.59745 R8 2.75902 -0.00023 0.00000 -0.00105 -0.00105 2.75797 R9 2.58488 0.00156 0.00000 0.00183 0.00183 2.58672 R10 2.55766 0.00017 0.00000 0.00043 0.00043 2.55809 R11 2.06052 0.00000 0.00000 -0.00003 -0.00003 2.06049 R12 2.05574 -0.00001 0.00000 -0.00009 -0.00009 2.05565 R13 2.04594 0.00019 0.00000 0.00012 0.00012 2.04606 R14 2.04813 0.00016 0.00000 -0.00018 -0.00018 2.04795 R15 2.04656 0.00026 0.00000 0.00055 0.00055 2.04711 R16 3.97020 0.00017 0.00000 -0.00568 -0.00569 3.96451 R17 2.04891 0.00018 0.00000 0.00082 0.00082 2.04973 R18 2.74279 0.00107 0.00000 0.00163 0.00163 2.74442 R19 2.69497 0.00025 0.00000 -0.00039 -0.00039 2.69458 R20 4.08011 0.00006 0.00000 0.00085 0.00086 4.08097 A1 2.10849 -0.00006 0.00000 0.00015 0.00015 2.10864 A2 2.12108 0.00002 0.00000 -0.00019 -0.00019 2.12089 A3 2.05360 0.00003 0.00000 0.00004 0.00004 2.05364 A4 2.12250 0.00005 0.00000 -0.00029 -0.00029 2.12221 A5 2.11812 -0.00003 0.00000 0.00002 0.00002 2.11814 A6 2.04257 -0.00002 0.00000 0.00026 0.00026 2.04283 A7 2.05214 0.00003 0.00000 -0.00006 -0.00006 2.05208 A8 2.10160 -0.00018 0.00000 0.00092 0.00092 2.10252 A9 2.12238 0.00019 0.00000 -0.00067 -0.00067 2.12171 A10 2.06048 -0.00004 0.00000 0.00066 0.00066 2.06114 A11 2.11328 0.00058 0.00000 -0.00124 -0.00124 2.11204 A12 2.10230 -0.00050 0.00000 0.00101 0.00101 2.10331 A13 2.12395 0.00009 0.00000 -0.00035 -0.00035 2.12360 A14 2.04116 -0.00004 0.00000 0.00041 0.00041 2.04157 A15 2.11802 -0.00005 0.00000 -0.00006 -0.00006 2.11796 A16 2.09827 -0.00006 0.00000 -0.00006 -0.00006 2.09821 A17 2.05750 0.00003 0.00000 0.00016 0.00016 2.05766 A18 2.12740 0.00003 0.00000 -0.00011 -0.00011 2.12729 A19 2.11781 -0.00013 0.00000 -0.00031 -0.00031 2.11750 A20 2.14309 -0.00015 0.00000 -0.00021 -0.00021 2.14289 A21 1.96341 0.00004 0.00000 -0.00053 -0.00053 1.96287 A22 2.13253 -0.00006 0.00000 0.00090 0.00088 2.13341 A23 1.70099 0.00184 0.00000 0.00468 0.00468 1.70567 A24 2.16589 -0.00030 0.00000 -0.00239 -0.00241 2.16348 A25 1.74281 -0.00116 0.00000 0.00206 0.00205 1.74486 A26 1.97827 0.00026 0.00000 0.00024 0.00022 1.97849 A27 2.27687 -0.00013 0.00000 -0.00032 -0.00032 2.27654 A28 2.12075 0.00103 0.00000 -0.00254 -0.00254 2.11821 A29 1.99111 0.00064 0.00000 -0.00500 -0.00500 1.98611 D1 -0.01485 0.00010 0.00000 0.00011 0.00011 -0.01473 D2 3.12835 0.00018 0.00000 -0.00004 -0.00004 3.12831 D3 3.13233 -0.00001 0.00000 -0.00004 -0.00004 3.13228 D4 -0.00766 0.00006 0.00000 -0.00020 -0.00020 -0.00786 D5 0.00261 -0.00008 0.00000 -0.00072 -0.00072 0.00189 D6 -3.13163 -0.00009 0.00000 -0.00066 -0.00066 -3.13230 D7 3.13883 0.00003 0.00000 -0.00057 -0.00057 3.13827 D8 0.00459 0.00002 0.00000 -0.00051 -0.00051 0.00407 D9 0.00062 0.00006 0.00000 0.00168 0.00168 0.00230 D10 3.01679 0.00036 0.00000 0.00335 0.00335 3.02014 D11 3.14067 -0.00001 0.00000 0.00183 0.00183 -3.14068 D12 -0.12634 0.00029 0.00000 0.00351 0.00351 -0.12284 D13 0.02442 -0.00024 0.00000 -0.00281 -0.00281 0.02161 D14 3.03855 0.00000 0.00000 0.00119 0.00119 3.03974 D15 -2.99017 -0.00051 0.00000 -0.00463 -0.00462 -2.99479 D16 0.02397 -0.00027 0.00000 -0.00062 -0.00063 0.02334 D17 0.04471 0.00019 0.00000 0.00334 0.00334 0.04805 D18 2.79707 -0.00056 0.00000 -0.00009 -0.00009 2.79698 D19 3.05574 0.00049 0.00000 0.00513 0.00513 3.06087 D20 -0.47508 -0.00026 0.00000 0.00170 0.00170 -0.47338 D21 -0.03738 0.00026 0.00000 0.00234 0.00234 -0.03504 D22 3.11570 0.00016 0.00000 0.00168 0.00168 3.11738 D23 -3.05235 -0.00006 0.00000 -0.00147 -0.00147 -3.05382 D24 0.10073 -0.00016 0.00000 -0.00213 -0.00213 0.09860 D25 -2.89214 -0.00098 0.00000 -0.01388 -0.01389 -2.90603 D26 -1.03090 -0.00114 0.00000 -0.00782 -0.00781 -1.03871 D27 0.37983 -0.00001 0.00000 -0.00133 -0.00134 0.37849 D28 0.11896 -0.00070 0.00000 -0.00982 -0.00982 0.10914 D29 1.98020 -0.00086 0.00000 -0.00375 -0.00374 1.97645 D30 -2.89226 0.00027 0.00000 0.00273 0.00273 -2.88953 D31 0.02405 -0.00010 0.00000 -0.00056 -0.00056 0.02349 D32 -3.12519 -0.00009 0.00000 -0.00062 -0.00062 -3.12581 D33 -3.12953 0.00000 0.00000 0.00013 0.00013 -3.12940 D34 0.00441 0.00001 0.00000 0.00007 0.00007 0.00449 D35 0.69519 -0.00015 0.00000 0.00275 0.00275 0.69794 D36 2.87005 0.00002 0.00000 0.00568 0.00568 2.87573 D37 -1.78057 0.00007 0.00000 -0.00062 -0.00062 -1.78119 D38 -2.34521 -0.00011 0.00000 0.00072 0.00072 -2.34449 Item Value Threshold Converged? Maximum Force 0.001839 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.021785 0.001800 NO RMS Displacement 0.006291 0.001200 NO Predicted change in Energy=-2.336744D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.546315 -1.104611 -0.277137 2 6 0 1.475462 -1.386425 0.502261 3 6 0 0.509365 -0.357046 0.876407 4 6 0 0.735670 0.995940 0.376534 5 6 0 1.891971 1.226413 -0.483616 6 6 0 2.762288 0.234498 -0.785448 7 1 0 -0.839387 -1.713310 1.851278 8 1 0 3.271324 -1.872084 -0.548602 9 1 0 1.297770 -2.393136 0.879285 10 6 0 -0.642355 -0.693010 1.547190 11 6 0 -0.184893 1.987540 0.583881 12 1 0 2.030497 2.238309 -0.865413 13 1 0 3.633139 0.405828 -1.414399 14 1 0 -0.149059 2.929911 0.050816 15 16 0 -2.060029 -0.345245 -0.266991 16 8 0 -1.803558 1.078615 -0.393402 17 8 0 -1.789194 -1.417275 -1.167338 18 1 0 -0.930868 1.966795 1.371032 19 1 0 -1.224240 0.026803 2.110884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354108 0.000000 3 C 2.457374 1.460462 0.000000 4 C 2.849217 2.497752 1.460020 0.000000 5 C 2.429912 2.823536 2.503718 1.459454 0.000000 6 C 1.448529 2.437521 2.861355 2.457067 1.353680 7 H 4.045200 2.699116 2.146848 3.463483 4.642630 8 H 1.090112 2.136656 3.457515 3.938398 3.392274 9 H 2.134590 1.089582 2.183404 3.471967 3.913018 10 C 3.696647 2.461269 1.374510 2.474256 3.772421 11 C 4.214529 3.761261 2.462651 1.368832 2.456059 12 H 3.433256 3.913731 3.476154 2.182313 1.090363 13 H 2.180820 3.397253 3.948131 3.457022 2.138080 14 H 4.863123 4.633964 3.452421 2.151530 2.711701 15 S 4.668527 3.765037 2.812345 3.166833 4.258560 16 O 4.868407 4.198881 3.003856 2.654678 3.699583 17 O 4.436988 3.666946 3.253361 3.818650 4.583398 18 H 4.923495 4.217733 2.778338 2.170008 3.457788 19 H 4.604327 3.445761 2.162559 2.790779 4.228624 6 7 8 9 10 6 C 0.000000 7 H 4.870148 0.000000 8 H 2.180115 4.762622 0.000000 9 H 3.438112 2.444253 2.491038 0.000000 10 C 4.230019 1.082730 4.593412 2.664697 0.000000 11 C 3.692438 3.966226 5.303268 4.634208 2.884889 12 H 2.134753 5.588554 4.305270 5.003114 4.642997 13 H 1.087803 5.929492 2.463615 4.306871 5.315853 14 H 4.054692 5.027695 5.926000 5.578038 3.950700 15 S 4.884633 2.801541 5.552825 4.096660 2.328517 16 O 4.659741 3.709860 5.872404 4.826077 2.872794 17 O 4.856973 3.178335 5.118450 3.830186 3.034545 18 H 4.614180 3.712436 6.006696 4.921142 2.681200 19 H 4.931966 1.800972 5.557763 3.705870 1.083731 11 12 13 14 15 11 C 0.000000 12 H 2.659191 0.000000 13 H 4.590459 2.495562 0.000000 14 H 1.083285 2.463383 4.777329 0.000000 15 S 3.111591 4.874963 5.856007 3.805187 0.000000 16 O 2.097928 4.033319 5.572500 2.522299 1.452286 17 O 4.151303 5.295705 5.725945 4.803328 1.425912 18 H 1.084673 3.720899 5.570045 1.811571 3.050189 19 H 2.693784 4.933804 6.013769 3.718593 2.547793 16 17 18 19 16 O 0.000000 17 O 2.613168 0.000000 18 H 2.159555 4.316477 0.000000 19 H 2.777295 3.626469 2.096907 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.518560 -1.166342 -0.232705 2 6 0 1.432309 -1.400852 0.541033 3 6 0 0.491233 -0.337110 0.881299 4 6 0 0.760041 0.997418 0.353629 5 6 0 1.931119 1.176436 -0.498742 6 6 0 2.776744 0.154409 -0.768611 7 1 0 -0.904540 -1.633312 1.871568 8 1 0 3.224833 -1.959394 -0.478860 9 1 0 1.222943 -2.393458 0.938636 10 6 0 -0.676223 -0.625993 1.546785 11 6 0 -0.134839 2.018355 0.528498 12 1 0 2.101529 2.175188 -0.901664 13 1 0 3.658466 0.287417 -1.391659 14 1 0 -0.067433 2.946995 -0.025207 15 16 0 -2.064874 -0.280922 -0.290213 16 8 0 -1.767820 1.132119 -0.445801 17 8 0 -1.814490 -1.380216 -1.163189 18 1 0 -0.889212 2.036017 1.307679 19 1 0 -1.243780 0.122164 2.087722 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573084 0.8107188 0.6893791 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0764639538 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E3_Endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001810 -0.001004 -0.001186 Ang= -0.27 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) = -0.540718907422E-02 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004596 -0.000001844 0.000006181 2 6 0.000007389 -0.000015265 -0.000015844 3 6 -0.000156483 -0.000022018 -0.000022503 4 6 0.000038969 0.000083816 0.000022980 5 6 -0.000001515 -0.000009726 0.000005558 6 6 -0.000003307 0.000002120 0.000000223 7 1 -0.000069163 0.000050065 -0.000105901 8 1 -0.000000413 -0.000000066 0.000000155 9 1 0.000000591 0.000001780 0.000001686 10 6 0.000016477 0.000072836 -0.000103757 11 6 -0.000159170 -0.000038771 -0.000052025 12 1 0.000001129 -0.000000602 -0.000000452 13 1 0.000000050 0.000000990 0.000000684 14 1 0.000049073 -0.000017497 -0.000020774 15 16 0.000197826 -0.000034174 0.000207271 16 8 0.000091628 -0.000068622 0.000112712 17 8 -0.000001837 0.000029672 0.000050333 18 1 0.000033158 0.000011462 0.000000716 19 1 -0.000039805 -0.000044157 -0.000087241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207271 RMS 0.000063205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000877832 RMS 0.000193742 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08389 0.00258 0.00787 0.00861 0.01110 Eigenvalues --- 0.01333 0.01681 0.01895 0.02213 0.02279 Eigenvalues --- 0.02429 0.02715 0.02863 0.03038 0.03212 Eigenvalues --- 0.03648 0.06300 0.07852 0.07952 0.08548 Eigenvalues --- 0.09564 0.10293 0.10804 0.10943 0.11157 Eigenvalues --- 0.11261 0.13790 0.14838 0.15018 0.16490 Eigenvalues --- 0.19314 0.22471 0.24712 0.26263 0.26368 Eigenvalues --- 0.26805 0.27160 0.27491 0.28006 0.28067 Eigenvalues --- 0.29675 0.40573 0.41539 0.43200 0.46039 Eigenvalues --- 0.49301 0.58385 0.63809 0.66533 0.70535 Eigenvalues --- 0.83071 Eigenvectors required to have negative eigenvalues: R16 D20 D27 D30 R18 1 -0.67208 -0.24998 0.24810 0.24023 0.20230 D18 A29 R7 R20 A25 1 -0.19207 -0.16946 0.15503 -0.15250 0.14844 RFO step: Lambda0=4.970487032D-06 Lambda=-7.24772213D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00251134 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55889 0.00001 0.00000 -0.00015 -0.00015 2.55875 R2 2.73732 0.00004 0.00000 0.00019 0.00019 2.73751 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.75987 0.00000 0.00000 0.00021 0.00021 2.76009 R5 2.05901 0.00000 0.00000 0.00003 0.00003 2.05905 R6 2.75904 -0.00015 0.00000 0.00055 0.00055 2.75959 R7 2.59745 -0.00009 0.00000 -0.00038 -0.00038 2.59707 R8 2.75797 -0.00003 0.00000 0.00035 0.00035 2.75832 R9 2.58672 -0.00018 0.00000 -0.00072 -0.00072 2.58600 R10 2.55809 0.00001 0.00000 -0.00018 -0.00018 2.55790 R11 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R12 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 R13 2.04606 -0.00006 0.00000 -0.00004 -0.00004 2.04602 R14 2.04795 -0.00005 0.00000 0.00001 0.00001 2.04796 R15 2.04711 0.00000 0.00000 -0.00005 -0.00005 2.04707 R16 3.96451 -0.00030 0.00000 0.00819 0.00818 3.97269 R17 2.04973 -0.00002 0.00000 -0.00023 -0.00023 2.04950 R18 2.74442 -0.00001 0.00000 -0.00083 -0.00083 2.74359 R19 2.69458 -0.00005 0.00000 -0.00004 -0.00004 2.69454 R20 4.08097 -0.00006 0.00000 0.00056 0.00056 4.08153 A1 2.10864 0.00000 0.00000 -0.00001 -0.00001 2.10863 A2 2.12089 0.00000 0.00000 0.00006 0.00006 2.12095 A3 2.05364 0.00000 0.00000 -0.00005 -0.00005 2.05360 A4 2.12221 -0.00005 0.00000 0.00011 0.00011 2.12232 A5 2.11814 0.00003 0.00000 0.00000 0.00000 2.11814 A6 2.04283 0.00002 0.00000 -0.00010 -0.00010 2.04272 A7 2.05208 0.00004 0.00000 -0.00004 -0.00004 2.05203 A8 2.10252 0.00015 0.00000 -0.00027 -0.00027 2.10226 A9 2.12171 -0.00020 0.00000 0.00035 0.00035 2.12206 A10 2.06114 0.00006 0.00000 -0.00023 -0.00023 2.06091 A11 2.11204 -0.00041 0.00000 0.00030 0.00030 2.11235 A12 2.10331 0.00034 0.00000 -0.00007 -0.00007 2.10324 A13 2.12360 -0.00005 0.00000 0.00014 0.00014 2.12374 A14 2.04157 0.00003 0.00000 -0.00015 -0.00015 2.04142 A15 2.11796 0.00003 0.00000 0.00001 0.00001 2.11797 A16 2.09821 0.00000 0.00000 0.00005 0.00005 2.09826 A17 2.05766 0.00000 0.00000 -0.00008 -0.00008 2.05758 A18 2.12729 0.00000 0.00000 0.00003 0.00003 2.12732 A19 2.11750 0.00004 0.00000 0.00035 0.00035 2.11784 A20 2.14289 0.00005 0.00000 0.00029 0.00029 2.14318 A21 1.96287 -0.00003 0.00000 0.00005 0.00005 1.96292 A22 2.13341 0.00000 0.00000 -0.00032 -0.00032 2.13308 A23 1.70567 -0.00088 0.00000 -0.00152 -0.00152 1.70415 A24 2.16348 0.00010 0.00000 0.00064 0.00064 2.16412 A25 1.74486 0.00070 0.00000 0.00297 0.00297 1.74783 A26 1.97849 -0.00008 0.00000 -0.00003 -0.00003 1.97846 A27 2.27654 0.00004 0.00000 0.00054 0.00054 2.27708 A28 2.11821 -0.00055 0.00000 0.00000 0.00000 2.11821 A29 1.98611 -0.00039 0.00000 0.00052 0.00053 1.98664 D1 -0.01473 -0.00005 0.00000 -0.00009 -0.00009 -0.01483 D2 3.12831 -0.00009 0.00000 -0.00011 -0.00011 3.12820 D3 3.13228 0.00001 0.00000 -0.00004 -0.00004 3.13225 D4 -0.00786 -0.00003 0.00000 -0.00005 -0.00005 -0.00791 D5 0.00189 0.00003 0.00000 -0.00031 -0.00031 0.00159 D6 -3.13230 0.00004 0.00000 -0.00029 -0.00029 -3.13259 D7 3.13827 -0.00002 0.00000 -0.00036 -0.00036 3.13791 D8 0.00407 -0.00001 0.00000 -0.00035 -0.00035 0.00373 D9 0.00230 -0.00002 0.00000 0.00078 0.00078 0.00307 D10 3.02014 -0.00018 0.00000 0.00111 0.00111 3.02125 D11 -3.14068 0.00001 0.00000 0.00079 0.00079 -3.13989 D12 -0.12284 -0.00014 0.00000 0.00112 0.00112 -0.12171 D13 0.02161 0.00010 0.00000 -0.00106 -0.00106 0.02055 D14 3.03974 0.00000 0.00000 -0.00107 -0.00107 3.03867 D15 -2.99479 0.00023 0.00000 -0.00135 -0.00135 -2.99614 D16 0.02334 0.00013 0.00000 -0.00137 -0.00137 0.02198 D17 0.04805 -0.00003 0.00000 -0.00071 -0.00071 0.04734 D18 2.79698 0.00015 0.00000 0.00146 0.00146 2.79844 D19 3.06087 -0.00018 0.00000 -0.00039 -0.00039 3.06048 D20 -0.47338 0.00000 0.00000 0.00178 0.00178 -0.47160 D21 -0.03504 -0.00012 0.00000 0.00071 0.00071 -0.03434 D22 3.11738 -0.00008 0.00000 0.00062 0.00062 3.11799 D23 -3.05382 0.00004 0.00000 0.00069 0.00069 -3.05313 D24 0.09860 0.00008 0.00000 0.00060 0.00060 0.09920 D25 -2.90603 0.00035 0.00000 0.00006 0.00006 -2.90597 D26 -1.03871 0.00059 0.00000 0.00253 0.00253 -1.03618 D27 0.37849 0.00014 0.00000 -0.00247 -0.00247 0.37602 D28 0.10914 0.00022 0.00000 0.00003 0.00003 0.10917 D29 1.97645 0.00047 0.00000 0.00250 0.00250 1.97896 D30 -2.88953 0.00002 0.00000 -0.00250 -0.00250 -2.89203 D31 0.02349 0.00005 0.00000 -0.00001 -0.00001 0.02348 D32 -3.12581 0.00004 0.00000 -0.00003 -0.00003 -3.12583 D33 -3.12940 0.00001 0.00000 0.00008 0.00008 -3.12932 D34 0.00449 0.00000 0.00000 0.00006 0.00006 0.00455 D35 0.69794 0.00007 0.00000 0.00009 0.00009 0.69803 D36 2.87573 0.00000 0.00000 0.00013 0.00013 2.87586 D37 -1.78119 -0.00002 0.00000 -0.00088 -0.00088 -1.78207 D38 -2.34449 0.00006 0.00000 -0.00049 -0.00048 -2.34497 Item Value Threshold Converged? Maximum Force 0.000878 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.009343 0.001800 NO RMS Displacement 0.002514 0.001200 NO Predicted change in Energy=-1.138521D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.545574 -1.104472 -0.278111 2 6 0 1.474247 -1.386156 0.500550 3 6 0 0.508920 -0.356294 0.875790 4 6 0 0.736181 0.997173 0.376807 5 6 0 1.893439 1.227408 -0.482434 6 6 0 2.763005 0.235126 -0.784797 7 1 0 -0.840334 -1.712625 1.849889 8 1 0 3.269942 -1.872290 -0.550312 9 1 0 1.295407 -2.393178 0.876251 10 6 0 -0.642421 -0.692209 1.546841 11 6 0 -0.183645 1.989007 0.583804 12 1 0 2.033057 2.239596 -0.863080 13 1 0 3.634417 0.406347 -1.413025 14 1 0 -0.146496 2.931454 0.051011 15 16 0 -2.059995 -0.348547 -0.264529 16 8 0 -1.805050 1.074917 -0.393427 17 8 0 -1.789540 -1.422219 -1.162996 18 1 0 -0.931851 1.967972 1.368657 19 1 0 -1.224637 0.027498 2.110336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354031 0.000000 3 C 2.457482 1.460575 0.000000 4 C 2.849514 2.498062 1.460310 0.000000 5 C 2.429957 2.823597 2.503953 1.459640 0.000000 6 C 1.448630 2.437534 2.861508 2.457245 1.353585 7 H 4.045072 2.698997 2.146856 3.463867 4.642956 8 H 1.090113 2.136623 3.457637 3.938694 3.392270 9 H 2.134533 1.089600 2.183451 3.472270 3.913095 10 C 3.696447 2.461010 1.374312 2.474578 3.772728 11 C 4.214398 3.761285 2.462791 1.368453 2.455846 12 H 3.433315 3.913800 3.476393 2.182389 1.090371 13 H 2.180868 3.397230 3.948295 3.457216 2.138023 14 H 4.862536 4.633643 3.452407 2.150978 2.711028 15 S 4.667213 3.762027 2.810642 3.168735 4.261545 16 O 4.867336 4.196411 3.002287 2.656532 3.702701 17 O 4.435899 3.663467 3.252040 3.821482 4.587813 18 H 4.923844 4.218186 2.778660 2.169919 3.457924 19 H 4.604403 3.445839 2.162549 2.791093 4.229024 6 7 8 9 10 6 C 0.000000 7 H 4.870253 0.000000 8 H 2.180176 4.762440 0.000000 9 H 3.438155 2.443873 2.491023 0.000000 10 C 4.230061 1.082708 4.593172 2.664238 0.000000 11 C 3.692143 3.966900 5.303122 4.634293 2.885626 12 H 2.134679 5.588974 4.305266 5.003198 4.643423 13 H 1.087817 5.929591 2.463596 4.306866 5.315917 14 H 4.053882 5.028403 5.925335 5.577796 3.951503 15 S 4.885968 2.796256 5.550828 4.091530 2.325657 16 O 4.661067 3.705878 5.870790 4.822094 2.870380 17 O 4.859578 3.172193 5.116279 3.823374 3.031834 18 H 4.614334 3.713052 6.007089 4.921664 2.681806 19 H 4.932159 1.800985 5.557831 3.705841 1.083734 11 12 13 14 15 11 C 0.000000 12 H 2.658954 0.000000 13 H 4.590178 2.495515 0.000000 14 H 1.083261 2.462657 4.776491 0.000000 15 S 3.115207 4.879531 5.857921 3.810440 0.000000 16 O 2.102259 4.038330 5.574438 2.528844 1.451848 17 O 4.155318 5.301989 5.729353 4.809145 1.425889 18 H 1.084550 3.720901 5.570209 1.811427 3.050618 19 H 2.694714 4.934283 6.013984 3.719700 2.545430 16 17 18 19 16 O 0.000000 17 O 2.613075 0.000000 18 H 2.159853 4.317209 0.000000 19 H 2.775391 3.624292 2.097916 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515763 -1.170608 -0.231224 2 6 0 1.428051 -1.401901 0.541294 3 6 0 0.489626 -0.335396 0.880714 4 6 0 0.762410 0.998432 0.352513 5 6 0 1.935371 1.173851 -0.498334 6 6 0 2.778395 0.149465 -0.766913 7 1 0 -0.909900 -1.627698 1.870801 8 1 0 3.219988 -1.965700 -0.476668 9 1 0 1.215297 -2.393917 0.938619 10 6 0 -0.678484 -0.621113 1.546009 11 6 0 -0.129813 2.021558 0.525182 12 1 0 2.109130 2.172064 -0.901184 13 1 0 3.661361 0.279862 -1.388776 14 1 0 -0.058866 2.949437 -0.029309 15 16 0 -2.065228 -0.279539 -0.289461 16 8 0 -1.766769 1.132310 -0.449041 17 8 0 -1.816871 -1.381965 -1.159022 18 1 0 -0.886903 2.041378 1.301501 19 1 0 -1.245261 0.128721 2.085448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575772 0.8108736 0.6889872 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0721745233 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E3_Endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000894 0.000134 0.000741 Ang= 0.13 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) = -0.540825413896E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005500 0.000009348 -0.000009664 2 6 -0.000011509 0.000002513 0.000006235 3 6 0.000027342 0.000008429 -0.000034934 4 6 0.000055037 -0.000044703 0.000014586 5 6 -0.000013976 0.000005313 0.000014034 6 6 0.000005147 -0.000014991 0.000001334 7 1 -0.000000267 -0.000000508 -0.000006778 8 1 0.000000281 0.000000361 0.000000457 9 1 0.000002233 0.000001050 0.000004035 10 6 -0.000034793 0.000011417 -0.000002372 11 6 -0.000077516 0.000018806 -0.000017056 12 1 0.000000273 0.000000065 0.000000923 13 1 -0.000000774 -0.000000450 -0.000000530 14 1 0.000014119 0.000005542 -0.000012484 15 16 -0.000001825 -0.000057530 0.000008815 16 8 0.000016382 0.000057147 0.000017316 17 8 0.000000757 -0.000000640 -0.000000228 18 1 0.000006505 0.000000341 0.000011086 19 1 0.000007083 -0.000001509 0.000005227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077516 RMS 0.000020634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000057983 RMS 0.000013183 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07667 0.00391 0.00763 0.00862 0.01107 Eigenvalues --- 0.01329 0.01683 0.01891 0.02227 0.02279 Eigenvalues --- 0.02456 0.02703 0.02796 0.03038 0.03187 Eigenvalues --- 0.03634 0.06266 0.07850 0.07923 0.08545 Eigenvalues --- 0.09562 0.10292 0.10804 0.10943 0.11157 Eigenvalues --- 0.11261 0.13789 0.14838 0.15014 0.16490 Eigenvalues --- 0.19314 0.22277 0.24629 0.26263 0.26367 Eigenvalues --- 0.26801 0.27157 0.27491 0.27997 0.28066 Eigenvalues --- 0.29641 0.40567 0.41543 0.43175 0.46031 Eigenvalues --- 0.49345 0.58446 0.63809 0.66532 0.70534 Eigenvalues --- 0.83157 Eigenvectors required to have negative eigenvalues: R16 D20 D30 D27 D18 1 -0.65107 -0.26383 0.23138 0.22971 -0.20308 R18 A29 A25 D17 R7 1 0.19965 -0.18192 0.16056 0.15551 0.15499 RFO step: Lambda0=6.230947341D-08 Lambda=-1.11511470D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042291 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00001 0.00000 0.00000 0.00000 2.55875 R2 2.73751 -0.00001 0.00000 -0.00001 -0.00001 2.73750 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 -0.00001 0.00000 0.00001 0.00001 2.76009 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05904 R6 2.75959 -0.00003 0.00000 -0.00002 -0.00002 2.75957 R7 2.59707 0.00002 0.00000 0.00000 0.00000 2.59707 R8 2.75832 -0.00001 0.00000 0.00002 0.00002 2.75834 R9 2.58600 0.00005 0.00000 0.00005 0.00005 2.58606 R10 2.55790 0.00001 0.00000 0.00000 0.00000 2.55791 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R14 2.04796 0.00000 0.00000 -0.00001 -0.00001 2.04795 R15 2.04707 0.00001 0.00000 0.00005 0.00005 2.04711 R16 3.97269 -0.00002 0.00000 0.00041 0.00041 3.97311 R17 2.04950 0.00000 0.00000 -0.00003 -0.00003 2.04947 R18 2.74359 0.00006 0.00000 0.00000 0.00000 2.74360 R19 2.69454 0.00000 0.00000 -0.00002 -0.00002 2.69452 R20 4.08153 -0.00001 0.00000 0.00002 0.00002 4.08155 A1 2.10863 0.00000 0.00000 -0.00002 -0.00002 2.10861 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05360 0.00000 0.00000 0.00001 0.00001 2.05360 A4 2.12232 -0.00001 0.00000 0.00001 0.00001 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11814 A6 2.04272 0.00000 0.00000 -0.00002 -0.00002 2.04271 A7 2.05203 0.00001 0.00000 0.00002 0.00002 2.05206 A8 2.10226 0.00002 0.00000 -0.00005 -0.00005 2.10221 A9 2.12206 -0.00003 0.00000 0.00004 0.00004 2.12210 A10 2.06091 0.00000 0.00000 -0.00005 -0.00005 2.06086 A11 2.11235 -0.00002 0.00000 0.00015 0.00015 2.11250 A12 2.10324 0.00002 0.00000 -0.00014 -0.00014 2.10309 A13 2.12374 0.00000 0.00000 0.00004 0.00004 2.12378 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11797 0.00000 0.00000 -0.00002 -0.00002 2.11794 A16 2.09826 0.00000 0.00000 -0.00001 -0.00001 2.09826 A17 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11784 0.00000 0.00000 -0.00003 -0.00003 2.11782 A20 2.14318 0.00000 0.00000 -0.00004 -0.00004 2.14314 A21 1.96292 0.00000 0.00000 0.00012 0.00012 1.96304 A22 2.13308 -0.00001 0.00000 -0.00022 -0.00022 2.13286 A23 1.70415 -0.00003 0.00000 0.00027 0.00027 1.70442 A24 2.16412 0.00000 0.00000 0.00007 0.00007 2.16419 A25 1.74783 0.00003 0.00000 -0.00052 -0.00052 1.74731 A26 1.97846 0.00001 0.00000 0.00020 0.00020 1.97866 A27 2.27708 0.00000 0.00000 0.00001 0.00001 2.27709 A28 2.11821 -0.00002 0.00000 0.00028 0.00028 2.11849 A29 1.98664 -0.00001 0.00000 0.00087 0.00087 1.98750 D1 -0.01483 0.00000 0.00000 0.00021 0.00021 -0.01462 D2 3.12820 0.00000 0.00000 0.00037 0.00037 3.12857 D3 3.13225 0.00000 0.00000 0.00006 0.00006 3.13231 D4 -0.00791 0.00000 0.00000 0.00023 0.00023 -0.00768 D5 0.00159 0.00000 0.00000 0.00009 0.00009 0.00168 D6 -3.13259 0.00000 0.00000 0.00002 0.00002 -3.13257 D7 3.13791 0.00000 0.00000 0.00023 0.00023 3.13814 D8 0.00373 0.00000 0.00000 0.00016 0.00016 0.00389 D9 0.00307 0.00000 0.00000 -0.00042 -0.00042 0.00266 D10 3.02125 -0.00001 0.00000 -0.00030 -0.00030 3.02096 D11 -3.13989 0.00000 0.00000 -0.00058 -0.00058 -3.14047 D12 -0.12171 -0.00001 0.00000 -0.00046 -0.00046 -0.12217 D13 0.02055 0.00000 0.00000 0.00034 0.00034 0.02089 D14 3.03867 0.00000 0.00000 -0.00003 -0.00003 3.03864 D15 -2.99614 0.00001 0.00000 0.00022 0.00022 -2.99592 D16 0.02198 0.00000 0.00000 -0.00014 -0.00014 0.02183 D17 0.04734 0.00000 0.00000 -0.00036 -0.00036 0.04697 D18 2.79844 -0.00001 0.00000 -0.00016 -0.00016 2.79828 D19 3.06048 -0.00001 0.00000 -0.00024 -0.00024 3.06024 D20 -0.47160 -0.00001 0.00000 -0.00004 -0.00004 -0.47164 D21 -0.03434 0.00000 0.00000 -0.00006 -0.00006 -0.03440 D22 3.11799 0.00000 0.00000 -0.00002 -0.00002 3.11797 D23 -3.05313 0.00001 0.00000 0.00028 0.00028 -3.05285 D24 0.09920 0.00001 0.00000 0.00032 0.00032 0.09952 D25 -2.90597 0.00001 0.00000 0.00114 0.00114 -2.90483 D26 -1.03618 0.00003 0.00000 0.00061 0.00061 -1.03557 D27 0.37602 0.00002 0.00000 0.00059 0.00059 0.37661 D28 0.10917 0.00001 0.00000 0.00077 0.00077 0.10994 D29 1.97896 0.00002 0.00000 0.00025 0.00025 1.97920 D30 -2.89203 0.00001 0.00000 0.00022 0.00022 -2.89181 D31 0.02348 0.00000 0.00000 -0.00016 -0.00016 0.02331 D32 -3.12583 0.00000 0.00000 -0.00008 -0.00008 -3.12592 D33 -3.12932 0.00000 0.00000 -0.00020 -0.00020 -3.12953 D34 0.00455 0.00000 0.00000 -0.00013 -0.00013 0.00443 D35 0.69803 0.00000 0.00000 -0.00133 -0.00133 0.69669 D36 2.87586 -0.00001 0.00000 -0.00163 -0.00163 2.87423 D37 -1.78207 0.00000 0.00000 0.00108 0.00108 -1.78099 D38 -2.34497 0.00000 0.00000 0.00077 0.00077 -2.34420 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001587 0.001800 YES RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-2.460086D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,16) 2.1023 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0001 ! ! R19 R(15,17) 1.4259 -DE/DX = 0.0 ! ! R20 R(16,18) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8154 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5215 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6623 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6001 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3604 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0395 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5729 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4505 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5849 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0813 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0285 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5066 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6815 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.965 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3506 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2217 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8905 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3436 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.7949 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4671 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2166 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6406 -DE/DX = 0.0 ! ! A24 A(4,11,18) 123.9948 -DE/DX = 0.0 ! ! A25 A(14,11,16) 100.1433 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3572 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4673 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.3643 -DE/DX = 0.0 ! ! A29 A(15,16,18) 113.8258 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8495 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2327 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4644 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4534 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0909 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4843 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7888 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2136 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1762 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1051 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9026 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9737 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1775 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.1031 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6664 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2592 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 2.7122 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 160.3387 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 175.3528 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) -27.0208 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9673 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6478 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9314 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.6838 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4997 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -59.3688 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 21.5443 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.255 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 113.3859 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.7011 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.345 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.0971 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.297 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2608 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 39.9941 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 164.7748 -DE/DX = 0.0 ! ! D37 D(17,15,16,11) -102.1051 -DE/DX = 0.0 ! ! D38 D(17,15,16,18) -134.3572 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.545574 -1.104472 -0.278111 2 6 0 1.474247 -1.386156 0.500550 3 6 0 0.508920 -0.356294 0.875790 4 6 0 0.736181 0.997173 0.376807 5 6 0 1.893439 1.227408 -0.482434 6 6 0 2.763005 0.235126 -0.784797 7 1 0 -0.840334 -1.712625 1.849889 8 1 0 3.269942 -1.872290 -0.550312 9 1 0 1.295407 -2.393178 0.876251 10 6 0 -0.642421 -0.692209 1.546841 11 6 0 -0.183645 1.989007 0.583804 12 1 0 2.033057 2.239596 -0.863080 13 1 0 3.634417 0.406347 -1.413025 14 1 0 -0.146496 2.931454 0.051011 15 16 0 -2.059995 -0.348547 -0.264529 16 8 0 -1.805050 1.074917 -0.393427 17 8 0 -1.789540 -1.422219 -1.162996 18 1 0 -0.931851 1.967972 1.368657 19 1 0 -1.224637 0.027498 2.110336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354031 0.000000 3 C 2.457482 1.460575 0.000000 4 C 2.849514 2.498062 1.460310 0.000000 5 C 2.429957 2.823597 2.503953 1.459640 0.000000 6 C 1.448630 2.437534 2.861508 2.457245 1.353585 7 H 4.045072 2.698997 2.146856 3.463867 4.642956 8 H 1.090113 2.136623 3.457637 3.938694 3.392270 9 H 2.134533 1.089600 2.183451 3.472270 3.913095 10 C 3.696447 2.461010 1.374312 2.474578 3.772728 11 C 4.214398 3.761285 2.462791 1.368453 2.455846 12 H 3.433315 3.913800 3.476393 2.182389 1.090371 13 H 2.180868 3.397230 3.948295 3.457216 2.138023 14 H 4.862536 4.633643 3.452407 2.150978 2.711028 15 S 4.667213 3.762027 2.810642 3.168735 4.261545 16 O 4.867336 4.196411 3.002287 2.656532 3.702701 17 O 4.435899 3.663467 3.252040 3.821482 4.587813 18 H 4.923844 4.218186 2.778660 2.169919 3.457924 19 H 4.604403 3.445839 2.162549 2.791093 4.229024 6 7 8 9 10 6 C 0.000000 7 H 4.870253 0.000000 8 H 2.180176 4.762440 0.000000 9 H 3.438155 2.443873 2.491023 0.000000 10 C 4.230061 1.082708 4.593172 2.664238 0.000000 11 C 3.692143 3.966900 5.303122 4.634293 2.885626 12 H 2.134679 5.588974 4.305266 5.003198 4.643423 13 H 1.087817 5.929591 2.463596 4.306866 5.315917 14 H 4.053882 5.028403 5.925335 5.577796 3.951503 15 S 4.885968 2.796256 5.550828 4.091530 2.325657 16 O 4.661067 3.705878 5.870790 4.822094 2.870380 17 O 4.859578 3.172193 5.116279 3.823374 3.031834 18 H 4.614334 3.713052 6.007089 4.921664 2.681806 19 H 4.932159 1.800985 5.557831 3.705841 1.083734 11 12 13 14 15 11 C 0.000000 12 H 2.658954 0.000000 13 H 4.590178 2.495515 0.000000 14 H 1.083261 2.462657 4.776491 0.000000 15 S 3.115207 4.879531 5.857921 3.810440 0.000000 16 O 2.102259 4.038330 5.574438 2.528844 1.451848 17 O 4.155318 5.301989 5.729353 4.809145 1.425889 18 H 1.084550 3.720901 5.570209 1.811427 3.050618 19 H 2.694714 4.934283 6.013984 3.719700 2.545430 16 17 18 19 16 O 0.000000 17 O 2.613075 0.000000 18 H 2.159853 4.317209 0.000000 19 H 2.775391 3.624292 2.097916 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515763 -1.170608 -0.231224 2 6 0 1.428051 -1.401901 0.541294 3 6 0 0.489626 -0.335396 0.880714 4 6 0 0.762410 0.998432 0.352513 5 6 0 1.935371 1.173851 -0.498334 6 6 0 2.778395 0.149465 -0.766913 7 1 0 -0.909900 -1.627698 1.870801 8 1 0 3.219988 -1.965700 -0.476668 9 1 0 1.215297 -2.393917 0.938619 10 6 0 -0.678484 -0.621113 1.546009 11 6 0 -0.129813 2.021558 0.525182 12 1 0 2.109130 2.172064 -0.901184 13 1 0 3.661361 0.279862 -1.388776 14 1 0 -0.058866 2.949437 -0.029309 15 16 0 -2.065228 -0.279539 -0.289461 16 8 0 -1.766769 1.132310 -0.449041 17 8 0 -1.816871 -1.381965 -1.159022 18 1 0 -0.886903 2.041378 1.301501 19 1 0 -1.245261 0.128721 2.085448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575772 0.8108736 0.6889872 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09744 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90294 -0.84634 -0.77303 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56413 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37825 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20815 0.21282 0.21435 0.21469 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22677 0.23313 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30519 0.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058259 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243053 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808387 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142078 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079197 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209111 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826396 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857459 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838214 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529709 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101255 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856489 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846395 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852584 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808460 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645435 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621932 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848905 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826682 Mulliken charges: 1 1 C -0.058259 2 C -0.243053 3 C 0.191613 4 C -0.142078 5 C -0.079197 6 C -0.209111 7 H 0.173604 8 H 0.142541 9 H 0.161786 10 C -0.529709 11 C -0.101255 12 H 0.143511 13 H 0.153605 14 H 0.147416 15 S 1.191540 16 O -0.645435 17 O -0.621932 18 H 0.151095 19 H 0.173318 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084282 2 C -0.081267 3 C 0.191613 4 C -0.142078 5 C 0.064313 6 C -0.055506 10 C -0.182787 11 C 0.197256 15 S 1.191540 16 O -0.645435 17 O -0.621932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4327 Y= 1.3993 Z= 2.4968 Tot= 2.8947 N-N= 3.410721745233D+02 E-N=-6.107242321509D+02 KE=-3.438877069063D+01 1|1| IMPERIAL COLLEGE-CHWS-147|FTS|RPM6|ZDO|C8H8O2S1|YRT13|19-Oct-2017 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,2.5455738553,-1.1044719436,-0.278110589 7|C,1.4742468923,-1.3861564731,0.5005497062|C,0.5089195285,-0.35629403 55,0.875789669|C,0.7361813909,0.9971730189,0.3768072626|C,1.893439313, 1.2274078704,-0.4824342948|C,2.7630053006,0.2351259159,-0.7847969164|H ,-0.8403341435,-1.7126246164,1.8498894909|H,3.2699421745,-1.8722898236 ,-0.5503119451|H,1.2954067986,-2.3931781123,0.8762507077|C,-0.64242075 77,-0.6922088965,1.546841177|C,-0.1836454477,1.9890071846,0.5838035445 |H,2.0330566324,2.2395956587,-0.8630803517|H,3.6344170232,0.4063472569 ,-1.4130251992|H,-0.1464961804,2.9314536578,0.0510108873|S,-2.05999520 5,-0.3485473609,-0.264528932|O,-1.8050495485,1.0749167172,-0.393427231 9|O,-1.7895401976,-1.4222189203,-1.1629963386|H,-0.9318509567,1.967972 3047,1.3686567534|H,-1.224637472,0.027497597,2.110335601||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=2.965e-009|RMSF=2.063e-005|D ipole=0.1654882,0.5319026,0.9933256|PG=C01 [X(C8H8O2S1)]||@ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 1 minutes 53.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 13:10:27 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E3_Endo_TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5455738553,-1.1044719436,-0.2781105897 C,0,1.4742468923,-1.3861564731,0.5005497062 C,0,0.5089195285,-0.3562940355,0.875789669 C,0,0.7361813909,0.9971730189,0.3768072626 C,0,1.893439313,1.2274078704,-0.4824342948 C,0,2.7630053006,0.2351259159,-0.7847969164 H,0,-0.8403341435,-1.7126246164,1.8498894909 H,0,3.2699421745,-1.8722898236,-0.5503119451 H,0,1.2954067986,-2.3931781123,0.8762507077 C,0,-0.6424207577,-0.6922088965,1.546841177 C,0,-0.1836454477,1.9890071846,0.5838035445 H,0,2.0330566324,2.2395956587,-0.8630803517 H,0,3.6344170232,0.4063472569,-1.4130251992 H,0,-0.1464961804,2.9314536578,0.0510108873 S,0,-2.059995205,-0.3485473609,-0.264528932 O,0,-1.8050495485,1.0749167172,-0.3934272319 O,0,-1.7895401976,-1.4222189203,-1.1629963386 H,0,-0.9318509567,1.9679723047,1.3686567534 H,0,-1.224637472,0.027497597,2.110335601 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4596 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.1023 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4259 calculate D2E/DX2 analytically ! ! R20 R(16,18) 2.1599 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8154 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5215 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6623 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6001 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3604 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0395 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5729 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4505 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5849 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0813 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0285 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5066 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6815 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.965 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3506 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2217 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8905 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8864 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3436 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.7949 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.4671 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.2166 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 97.6406 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.9948 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 100.1433 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3572 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.4673 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 121.3643 calculate D2E/DX2 analytically ! ! A29 A(15,16,18) 113.8258 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8495 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2327 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4644 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.4534 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0909 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4843 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7888 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2136 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1762 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.1051 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9026 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.9737 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1775 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.1031 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.6664 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2592 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 2.7122 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 160.3387 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 175.3528 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) -27.0208 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.9673 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.6478 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.9314 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.6838 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.4997 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -59.3688 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 21.5443 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 6.255 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 113.3859 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.7011 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.345 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.0971 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.297 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2608 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 39.9941 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 164.7748 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,11) -102.1051 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,18) -134.3572 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.545574 -1.104472 -0.278111 2 6 0 1.474247 -1.386156 0.500550 3 6 0 0.508920 -0.356294 0.875790 4 6 0 0.736181 0.997173 0.376807 5 6 0 1.893439 1.227408 -0.482434 6 6 0 2.763005 0.235126 -0.784797 7 1 0 -0.840334 -1.712625 1.849889 8 1 0 3.269942 -1.872290 -0.550312 9 1 0 1.295407 -2.393178 0.876251 10 6 0 -0.642421 -0.692209 1.546841 11 6 0 -0.183645 1.989007 0.583804 12 1 0 2.033057 2.239596 -0.863080 13 1 0 3.634417 0.406347 -1.413025 14 1 0 -0.146496 2.931454 0.051011 15 16 0 -2.059995 -0.348547 -0.264529 16 8 0 -1.805050 1.074917 -0.393427 17 8 0 -1.789540 -1.422219 -1.162996 18 1 0 -0.931851 1.967972 1.368657 19 1 0 -1.224637 0.027498 2.110336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354031 0.000000 3 C 2.457482 1.460575 0.000000 4 C 2.849514 2.498062 1.460310 0.000000 5 C 2.429957 2.823597 2.503953 1.459640 0.000000 6 C 1.448630 2.437534 2.861508 2.457245 1.353585 7 H 4.045072 2.698997 2.146856 3.463867 4.642956 8 H 1.090113 2.136623 3.457637 3.938694 3.392270 9 H 2.134533 1.089600 2.183451 3.472270 3.913095 10 C 3.696447 2.461010 1.374312 2.474578 3.772728 11 C 4.214398 3.761285 2.462791 1.368453 2.455846 12 H 3.433315 3.913800 3.476393 2.182389 1.090371 13 H 2.180868 3.397230 3.948295 3.457216 2.138023 14 H 4.862536 4.633643 3.452407 2.150978 2.711028 15 S 4.667213 3.762027 2.810642 3.168735 4.261545 16 O 4.867336 4.196411 3.002287 2.656532 3.702701 17 O 4.435899 3.663467 3.252040 3.821482 4.587813 18 H 4.923844 4.218186 2.778660 2.169919 3.457924 19 H 4.604403 3.445839 2.162549 2.791093 4.229024 6 7 8 9 10 6 C 0.000000 7 H 4.870253 0.000000 8 H 2.180176 4.762440 0.000000 9 H 3.438155 2.443873 2.491023 0.000000 10 C 4.230061 1.082708 4.593172 2.664238 0.000000 11 C 3.692143 3.966900 5.303122 4.634293 2.885626 12 H 2.134679 5.588974 4.305266 5.003198 4.643423 13 H 1.087817 5.929591 2.463596 4.306866 5.315917 14 H 4.053882 5.028403 5.925335 5.577796 3.951503 15 S 4.885968 2.796256 5.550828 4.091530 2.325657 16 O 4.661067 3.705878 5.870790 4.822094 2.870380 17 O 4.859578 3.172193 5.116279 3.823374 3.031834 18 H 4.614334 3.713052 6.007089 4.921664 2.681806 19 H 4.932159 1.800985 5.557831 3.705841 1.083734 11 12 13 14 15 11 C 0.000000 12 H 2.658954 0.000000 13 H 4.590178 2.495515 0.000000 14 H 1.083261 2.462657 4.776491 0.000000 15 S 3.115207 4.879531 5.857921 3.810440 0.000000 16 O 2.102259 4.038330 5.574438 2.528844 1.451848 17 O 4.155318 5.301989 5.729353 4.809145 1.425889 18 H 1.084550 3.720901 5.570209 1.811427 3.050618 19 H 2.694714 4.934283 6.013984 3.719700 2.545430 16 17 18 19 16 O 0.000000 17 O 2.613075 0.000000 18 H 2.159853 4.317209 0.000000 19 H 2.775391 3.624292 2.097916 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515763 -1.170608 -0.231224 2 6 0 1.428051 -1.401901 0.541294 3 6 0 0.489626 -0.335396 0.880714 4 6 0 0.762410 0.998432 0.352513 5 6 0 1.935371 1.173851 -0.498334 6 6 0 2.778395 0.149465 -0.766913 7 1 0 -0.909900 -1.627698 1.870801 8 1 0 3.219988 -1.965700 -0.476668 9 1 0 1.215297 -2.393917 0.938619 10 6 0 -0.678484 -0.621113 1.546009 11 6 0 -0.129813 2.021558 0.525182 12 1 0 2.109130 2.172064 -0.901184 13 1 0 3.661361 0.279862 -1.388776 14 1 0 -0.058866 2.949437 -0.029309 15 16 0 -2.065228 -0.279539 -0.289461 16 8 0 -1.766769 1.132310 -0.449041 17 8 0 -1.816871 -1.381965 -1.159022 18 1 0 -0.886903 2.041378 1.301501 19 1 0 -1.245261 0.128721 2.085448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575772 0.8108736 0.6889872 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0721745233 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E3_Endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825413918E-02 A.U. after 2 cycles NFock= 1 Conv=0.36D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09744 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90294 -0.84634 -0.77303 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56413 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37825 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20815 0.21282 0.21435 0.21469 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22677 0.23313 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30519 0.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058259 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243053 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808387 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142078 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079197 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209111 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826396 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857459 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838214 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529709 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101255 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856489 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846395 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852584 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808460 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645435 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621932 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848905 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826682 Mulliken charges: 1 1 C -0.058259 2 C -0.243053 3 C 0.191613 4 C -0.142078 5 C -0.079197 6 C -0.209111 7 H 0.173604 8 H 0.142541 9 H 0.161786 10 C -0.529709 11 C -0.101255 12 H 0.143511 13 H 0.153605 14 H 0.147416 15 S 1.191540 16 O -0.645435 17 O -0.621932 18 H 0.151095 19 H 0.173318 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084282 2 C -0.081267 3 C 0.191613 4 C -0.142078 5 C 0.064313 6 C -0.055506 10 C -0.182787 11 C 0.197256 15 S 1.191540 16 O -0.645435 17 O -0.621932 APT charges: 1 1 C 0.092314 2 C -0.377369 3 C 0.421934 4 C -0.389661 5 C 0.002460 6 C -0.389025 7 H 0.226144 8 H 0.172857 9 H 0.181022 10 C -0.820332 11 C 0.035948 12 H 0.161252 13 H 0.194639 14 H 0.187632 15 S 1.084060 16 O -0.518930 17 O -0.584931 18 H 0.133582 19 H 0.186395 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265171 2 C -0.196347 3 C 0.421934 4 C -0.389661 5 C 0.163712 6 C -0.194386 10 C -0.407793 11 C 0.357161 15 S 1.084060 16 O -0.518930 17 O -0.584931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4327 Y= 1.3993 Z= 2.4968 Tot= 2.8947 N-N= 3.410721745233D+02 E-N=-6.107242321528D+02 KE=-3.438877069044D+01 Exact polarizability: 132.287 -0.506 127.144 -18.876 -2.741 60.006 Approx polarizability: 99.506 -5.257 124.265 -19.005 1.583 50.924 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 --- -334.4425 -1.6199 -0.7493 -0.2629 0.0349 0.7461 Low frequencies --- 1.2491 63.4861 84.1832 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2377252 16.0671758 44.7101176 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 -- -334.4425 63.4860 84.1832 Red. masses -- 7.0700 7.4446 5.2900 Frc consts -- 0.4659 0.0177 0.0221 IR Inten -- 32.7565 1.6146 0.0352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 2 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 3 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 4 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 5 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 7 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 8 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 9 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 10 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 11 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 12 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 13 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 14 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 15 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 16 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 17 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 18 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 19 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 4 5 6 A A A Frequencies -- 115.2433 176.8667 224.0819 Red. masses -- 6.5541 8.9202 4.8698 Frc consts -- 0.0513 0.1644 0.1441 IR Inten -- 2.6452 1.3542 19.2898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 2 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.04 -0.06 -0.03 3 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 4 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 5 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 6 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 7 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 8 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 9 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 10 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 11 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 12 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.16 13 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 14 1 -0.06 0.00 0.23 0.01 0.03 -0.22 -0.27 -0.22 -0.34 15 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 16 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 17 8 -0.21 -0.10 0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 18 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 19 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 7 8 9 A A A Frequencies -- 242.7566 295.1643 304.8320 Red. masses -- 3.9104 14.1809 9.0790 Frc consts -- 0.1358 0.7279 0.4971 IR Inten -- 0.1953 60.4382 70.7938 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.12 0.04 0.06 0.06 -0.01 -0.03 0.02 2 6 0.15 0.05 0.16 -0.02 0.00 -0.04 0.01 -0.01 0.05 3 6 0.09 0.02 0.09 -0.04 -0.04 -0.02 -0.04 -0.02 -0.04 4 6 0.10 0.02 0.11 0.01 -0.01 0.04 -0.06 0.02 0.03 5 6 0.14 0.04 0.16 -0.05 0.01 -0.05 -0.01 -0.01 0.07 6 6 -0.04 -0.04 -0.13 -0.02 0.04 -0.03 -0.07 -0.04 -0.02 7 1 -0.05 -0.07 -0.24 -0.01 0.00 0.07 -0.02 -0.27 -0.36 8 1 -0.12 -0.07 -0.25 0.12 0.09 0.15 0.03 -0.01 0.07 9 1 0.28 0.10 0.37 -0.02 -0.03 -0.10 0.06 0.02 0.14 10 6 -0.04 -0.04 -0.13 -0.03 -0.01 0.03 -0.08 -0.18 -0.16 11 6 -0.02 -0.04 -0.09 0.09 0.02 0.09 0.04 0.09 -0.04 12 1 0.27 0.09 0.36 -0.15 -0.01 -0.15 0.04 0.00 0.11 13 1 -0.14 -0.07 -0.27 -0.07 0.02 -0.11 -0.12 -0.04 -0.09 14 1 -0.04 -0.09 -0.18 0.20 0.09 0.21 0.22 0.11 0.02 15 16 -0.12 0.01 -0.01 -0.21 -0.09 0.32 0.31 0.01 0.18 16 8 -0.08 0.01 -0.03 0.27 -0.22 -0.48 -0.34 0.09 -0.25 17 8 0.06 0.01 0.03 0.15 0.34 -0.22 -0.12 0.06 -0.02 18 1 -0.07 -0.01 -0.14 -0.09 -0.07 -0.09 -0.18 0.11 -0.26 19 1 -0.07 -0.08 -0.11 0.10 0.00 0.15 -0.05 -0.33 0.09 10 11 12 A A A Frequencies -- 348.8179 420.3195 434.7599 Red. masses -- 2.7531 2.6377 2.5782 Frc consts -- 0.1974 0.2746 0.2871 IR Inten -- 15.3835 2.7194 9.3355 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 2 6 0.03 -0.03 0.01 -0.03 0.06 0.06 -0.10 -0.02 -0.13 3 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 4 6 0.05 -0.01 -0.03 -0.01 0.13 -0.09 0.09 0.11 0.12 5 6 0.05 0.01 -0.01 0.03 -0.01 -0.09 0.06 0.01 0.05 6 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 7 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 8 1 0.02 -0.02 -0.02 -0.22 -0.19 -0.15 0.26 0.05 0.46 9 1 0.03 -0.01 0.04 -0.12 0.10 0.12 -0.26 -0.04 -0.27 10 6 -0.02 0.24 -0.05 0.11 -0.11 -0.05 0.08 -0.02 0.02 11 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 12 1 0.06 0.01 0.01 0.10 -0.07 -0.17 0.07 -0.03 -0.02 13 1 0.02 -0.04 -0.02 0.16 -0.09 0.26 -0.29 -0.19 -0.41 14 1 -0.29 -0.05 0.35 -0.32 0.10 0.21 -0.21 -0.04 -0.08 15 16 0.03 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 16 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 17 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 19 1 0.12 0.43 -0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 13 14 15 A A A Frequencies -- 448.0987 490.1414 558.0356 Red. masses -- 2.8213 4.8945 6.7864 Frc consts -- 0.3338 0.6928 1.2451 IR Inten -- 6.1194 0.6732 1.6906 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 2 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 3 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 4 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 5 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 6 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 7 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 8 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 9 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 10 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 11 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 12 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 13 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 14 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 15 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 16 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 17 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 18 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 19 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 16 17 18 A A A Frequencies -- 703.0398 711.1451 747.8959 Red. masses -- 1.1952 2.2531 1.1282 Frc consts -- 0.3481 0.6713 0.3718 IR Inten -- 23.6548 0.2072 5.8750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 0.01 2 6 0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 0.01 3 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 -0.03 -0.01 -0.05 4 6 0.04 0.02 0.05 -0.12 -0.05 -0.17 0.03 0.02 0.04 5 6 0.01 0.00 -0.01 0.02 0.01 0.03 0.01 0.01 0.01 6 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 0.01 0.00 0.01 7 1 0.06 0.02 0.11 0.10 0.02 0.10 0.35 0.08 0.59 8 1 -0.10 -0.04 -0.13 -0.04 -0.02 -0.08 -0.06 -0.03 -0.09 9 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 -0.05 -0.02 -0.07 10 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 -0.01 -0.05 -0.03 11 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 12 1 -0.17 -0.08 -0.27 0.13 0.06 0.21 -0.06 -0.03 -0.11 13 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 -0.06 -0.03 -0.10 14 1 0.36 0.21 0.41 0.18 0.17 0.29 -0.15 -0.09 -0.18 15 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 0.02 0.00 0.03 0.01 -0.01 0.01 -0.01 0.01 -0.01 17 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 18 1 -0.46 -0.23 -0.45 -0.09 -0.11 -0.08 0.12 0.07 0.12 19 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 -0.35 0.04 -0.49 19 20 21 A A A Frequencies -- 812.6091 821.9357 853.9476 Red. masses -- 1.2639 5.8119 2.9221 Frc consts -- 0.4917 2.3134 1.2555 IR Inten -- 41.4458 3.1856 32.9395 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 2 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 3 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 4 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 5 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 6 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 7 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 8 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 9 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 11 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 12 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 13 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 14 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.13 0.02 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 16 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 17 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 18 1 0.16 0.05 0.15 -0.12 0.29 0.03 0.12 0.15 0.03 19 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 22 23 24 A A A Frequencies -- 894.0009 898.2251 948.7081 Red. masses -- 2.9211 1.9541 1.5132 Frc consts -- 1.3756 0.9289 0.8025 IR Inten -- 60.5221 42.6272 4.0262 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 0.04 -0.02 0.02 2 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 0.01 -0.08 -0.02 3 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 -0.02 0.02 0.00 4 6 0.04 0.06 0.05 -0.03 0.00 -0.05 -0.02 -0.01 0.00 5 6 0.02 0.05 -0.11 0.06 0.03 0.05 0.03 0.04 -0.08 6 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 0.05 0.02 0.00 7 1 -0.03 0.02 0.30 0.09 -0.01 0.10 0.28 -0.07 -0.16 8 1 -0.02 -0.02 -0.17 0.26 0.12 0.30 -0.03 -0.02 -0.17 9 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 0.10 -0.04 0.11 10 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 -0.04 0.09 0.02 11 6 -0.05 0.07 0.00 -0.01 0.05 -0.01 -0.07 -0.04 0.09 12 1 0.31 0.11 0.19 -0.23 -0.10 -0.41 0.16 0.09 0.12 13 1 0.26 0.00 0.33 -0.15 -0.08 -0.25 -0.04 -0.12 -0.15 14 1 0.08 0.16 0.16 0.01 0.13 0.15 0.32 -0.21 -0.22 15 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 16 8 0.01 0.21 -0.02 0.01 0.12 -0.02 0.00 -0.01 0.00 17 8 0.02 -0.13 -0.09 0.01 -0.07 -0.05 0.00 0.00 0.00 18 1 -0.01 0.10 0.04 0.10 0.00 0.10 -0.22 0.48 -0.12 19 1 0.20 0.02 0.25 -0.10 -0.07 0.03 -0.34 -0.27 0.13 25 26 27 A A A Frequencies -- 958.9939 962.0359 985.2735 Red. masses -- 1.5531 1.5213 1.6856 Frc consts -- 0.8415 0.8295 0.9641 IR Inten -- 3.9205 2.9285 2.9975 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 2 6 -0.05 0.09 -0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 3 6 0.03 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 -0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 5 6 0.00 0.03 -0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 6 6 0.02 -0.01 0.06 0.03 0.02 0.05 0.07 0.03 0.11 7 1 -0.39 0.10 0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 8 1 -0.13 -0.11 0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 9 1 0.06 0.16 0.21 0.22 0.03 0.27 -0.21 -0.10 -0.34 10 6 0.03 -0.12 -0.02 0.00 0.02 0.01 -0.01 0.01 0.00 11 6 -0.03 -0.03 0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 12 1 0.23 0.09 0.17 0.25 0.10 0.49 0.16 0.07 0.25 13 1 -0.14 -0.19 -0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 14 1 0.19 -0.11 -0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 17 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.14 0.24 -0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 19 1 0.37 0.34 -0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 28 29 30 A A A Frequencies -- 1037.4766 1054.8249 1106.1902 Red. masses -- 1.3556 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.1678 6.1823 5.2049 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 2 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 3 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 7 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 9 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 10 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 12 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 13 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 14 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 17 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 18 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 19 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 31 32 33 A A A Frequencies -- 1167.2134 1185.6869 1194.5052 Red. masses -- 1.3589 13.4800 1.0618 Frc consts -- 1.0908 11.1655 0.8926 IR Inten -- 6.2773 185.4716 2.8505 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 4 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 5 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 8 1 0.31 0.38 -0.31 0.06 0.08 -0.05 -0.34 -0.41 0.34 9 1 -0.28 0.06 0.16 -0.05 0.03 0.07 0.24 -0.12 -0.12 10 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 12 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 13 1 -0.13 0.54 -0.06 -0.07 0.31 -0.04 -0.14 0.62 -0.08 14 1 0.16 -0.09 -0.07 0.17 0.01 0.11 0.03 -0.01 -0.01 15 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 17 8 0.00 0.02 0.01 0.10 -0.44 -0.35 0.00 0.01 0.01 18 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 19 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 34 35 36 A A A Frequencies -- 1272.7765 1307.3295 1322.7356 Red. masses -- 1.3230 1.1621 1.1882 Frc consts -- 1.2628 1.1702 1.2249 IR Inten -- 1.4705 20.4155 25.6649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 -0.01 0.02 0.00 2 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 -0.01 0.04 0.00 3 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 0.03 -0.06 -0.01 4 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.01 0.04 0.02 -0.03 0.03 -0.01 -0.02 6 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 -0.01 -0.05 0.02 7 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 -0.14 0.08 0.10 8 1 0.05 0.04 -0.04 0.14 0.15 -0.13 0.05 0.10 -0.06 9 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 -0.08 0.06 0.04 10 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 0.02 0.01 -0.01 11 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 0.02 -0.02 0.00 12 1 -0.54 0.19 0.31 0.08 0.00 -0.05 -0.20 0.07 0.11 13 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 -0.07 0.20 -0.01 14 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 -0.47 0.22 0.32 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 -0.12 0.58 -0.16 19 1 0.09 0.11 -0.05 0.30 0.44 -0.26 -0.13 -0.20 0.10 37 38 39 A A A Frequencies -- 1359.2721 1382.5655 1446.7160 Red. masses -- 1.8929 1.9373 6.5327 Frc consts -- 2.0606 2.1818 8.0558 IR Inten -- 5.7137 11.0108 22.7547 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.17 -0.18 -0.06 3 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 4 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 5 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 7 1 0.14 -0.11 -0.10 0.24 -0.15 -0.15 -0.23 0.12 0.10 8 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 9 1 -0.20 0.04 0.12 -0.43 0.20 0.22 -0.05 -0.02 0.04 10 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 11 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 12 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 13 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 14 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 19 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 40 41 42 A A A Frequencies -- 1575.0868 1650.0709 1661.7600 Red. masses -- 8.4103 9.6650 9.8380 Frc consts -- 12.2933 15.5045 16.0064 IR Inten -- 116.2639 76.2426 9.7930 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 -0.14 -0.04 0.10 0.31 0.18 -0.25 2 6 0.16 0.00 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 3 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 -0.08 -0.02 0.04 4 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.18 0.04 5 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 6 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 7 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 8 1 -0.08 -0.02 0.05 -0.01 0.11 -0.02 0.18 -0.03 -0.11 9 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 10 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 0.08 0.01 -0.05 11 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 12 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 13 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 14 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 15 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 19 1 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 43 44 45 A A A Frequencies -- 1735.5301 2708.0549 2717.0609 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0520 4.7360 4.7624 IR Inten -- 37.2296 39.7675 50.7880 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 8 1 -0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 0.02 0.00 9 1 0.04 -0.18 0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 10 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 11 6 0.01 -0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 12 1 -0.10 -0.13 0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 13 1 -0.08 -0.22 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.01 0.01 0.53 -0.29 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.02 0.56 -0.06 -0.56 -0.01 0.00 0.00 19 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.44 0.52 0.42 46 47 48 A A A Frequencies -- 2744.2759 2747.3636 2756.1485 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.7857 53.2745 80.7972 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 7 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 8 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 9 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 13 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 14 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 19 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 49 50 51 A A A Frequencies -- 2761.8240 2765.5278 2775.8966 Red. masses -- 1.0582 1.0732 1.0533 Frc consts -- 4.7556 4.8362 4.7822 IR Inten -- 212.2103 203.0863 125.2125 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 2 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 6 6 0.02 0.00 -0.01 -0.05 0.00 0.03 0.01 0.00 -0.01 7 1 0.02 0.08 -0.03 0.05 0.21 -0.07 0.17 0.70 -0.23 8 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 -0.08 0.09 0.03 9 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 0.03 0.15 -0.06 10 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.04 11 6 0.03 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 12 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 -0.01 -0.08 0.03 13 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 -0.10 -0.01 0.07 14 1 0.04 0.61 -0.36 0.02 0.25 -0.15 -0.01 -0.15 0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.38 0.01 0.40 -0.15 0.00 0.15 0.09 0.00 -0.10 19 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 0.29 -0.39 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.782602225.675272619.41163 X 0.99948 -0.01444 -0.02898 Y 0.01347 0.99936 -0.03329 Z 0.02944 0.03288 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03892 0.03307 Rotational constants (GHZ): 1.65758 0.81087 0.68899 1 imaginary frequencies ignored. Zero-point vibrational energy 346561.1 (Joules/Mol) 82.83009 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.34 121.12 165.81 254.47 322.40 (Kelvin) 349.27 424.68 438.58 501.87 604.75 625.52 644.71 705.20 802.89 1011.52 1023.18 1076.05 1169.16 1182.58 1228.64 1286.27 1292.34 1364.98 1379.78 1384.15 1417.59 1492.70 1517.66 1591.56 1679.36 1705.94 1718.62 1831.24 1880.95 1903.12 1955.69 1989.20 2081.50 2266.20 2374.08 2390.90 2497.04 3896.28 3909.24 3948.40 3952.84 3965.48 3973.64 3978.97 3993.89 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095971 Sum of electronic and zero-point Energies= 0.126590 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090562 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.186 99.267 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.772 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.791 Vibration 3 0.608 1.937 3.179 Vibration 4 0.628 1.871 2.361 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.390 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.718883D-44 -44.143342 -101.643800 Total V=0 0.372788D+17 16.571463 38.157203 Vib (Bot) 0.931096D-58 -58.031005 -133.621328 Vib (Bot) 1 0.325137D+01 0.512067 1.179077 Vib (Bot) 2 0.244475D+01 0.388234 0.893942 Vib (Bot) 3 0.177519D+01 0.249244 0.573906 Vib (Bot) 4 0.113682D+01 0.055693 0.128237 Vib (Bot) 5 0.881208D+00 -0.054922 -0.126462 Vib (Bot) 6 0.806707D+00 -0.093284 -0.214795 Vib (Bot) 7 0.646051D+00 -0.189733 -0.436877 Vib (Bot) 8 0.622167D+00 -0.206093 -0.474547 Vib (Bot) 9 0.529333D+00 -0.276271 -0.636137 Vib (Bot) 10 0.417650D+00 -0.379187 -0.873111 Vib (Bot) 11 0.399278D+00 -0.398725 -0.918098 Vib (Bot) 12 0.383290D+00 -0.416473 -0.958964 Vib (Bot) 13 0.338240D+00 -0.470775 -1.083999 Vib (Bot) 14 0.279050D+00 -0.554319 -1.276366 Vib (V=0) 0.482835D+03 2.683799 6.179675 Vib (V=0) 1 0.378959D+01 0.578593 1.332259 Vib (V=0) 2 0.299535D+01 0.476448 1.097062 Vib (V=0) 3 0.234426D+01 0.370005 0.851969 Vib (V=0) 4 0.174192D+01 0.241028 0.554988 Vib (V=0) 5 0.151318D+01 0.179890 0.414211 Vib (V=0) 6 0.144909D+01 0.161096 0.370937 Vib (V=0) 7 0.131693D+01 0.119564 0.275307 Vib (V=0) 8 0.129818D+01 0.113335 0.260964 Vib (V=0) 9 0.122814D+01 0.089249 0.205504 Vib (V=0) 10 0.115148D+01 0.061258 0.141052 Vib (V=0) 11 0.113986D+01 0.056852 0.130907 Vib (V=0) 12 0.113001D+01 0.053082 0.122225 Vib (V=0) 13 0.110366D+01 0.042836 0.098633 Vib (V=0) 14 0.107260D+01 0.030437 0.070084 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901882D+06 5.955150 13.712239 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005500 0.000009349 -0.000009665 2 6 -0.000011510 0.000002513 0.000006236 3 6 0.000027343 0.000008429 -0.000034935 4 6 0.000055038 -0.000044704 0.000014586 5 6 -0.000013976 0.000005314 0.000014035 6 6 0.000005148 -0.000014991 0.000001334 7 1 -0.000000267 -0.000000508 -0.000006778 8 1 0.000000281 0.000000361 0.000000457 9 1 0.000002233 0.000001050 0.000004035 10 6 -0.000034793 0.000011417 -0.000002372 11 6 -0.000077516 0.000018806 -0.000017056 12 1 0.000000273 0.000000065 0.000000922 13 1 -0.000000774 -0.000000450 -0.000000530 14 1 0.000014119 0.000005541 -0.000012484 15 16 -0.000001825 -0.000057527 0.000008817 16 8 0.000016382 0.000057146 0.000017315 17 8 0.000000757 -0.000000642 -0.000000228 18 1 0.000006505 0.000000341 0.000011086 19 1 0.000007083 -0.000001509 0.000005226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077516 RMS 0.000020634 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057982 RMS 0.000013183 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 --- -0.03930 0.00559 0.00704 0.00854 0.01075 Eigenvalues --- 0.01452 0.01750 0.01965 0.02274 0.02312 Eigenvalues --- 0.02665 0.02764 0.02890 0.03060 0.03300 Eigenvalues --- 0.03447 0.06442 0.07432 0.08136 0.08682 Eigenvalues --- 0.09755 0.10322 0.10870 0.10939 0.11147 Eigenvalues --- 0.11329 0.13959 0.14789 0.14970 0.16477 Eigenvalues --- 0.19694 0.24031 0.26150 0.26251 0.26429 Eigenvalues --- 0.26930 0.27282 0.27437 0.28033 0.28423 Eigenvalues --- 0.31178 0.40349 0.41844 0.44149 0.46899 Eigenvalues --- 0.49351 0.60801 0.64171 0.67702 0.70872 Eigenvalues --- 0.90003 Eigenvectors required to have negative eigenvalues: R16 D20 D27 D30 D18 1 -0.70875 -0.30529 0.29619 0.25694 -0.23905 R20 R18 A27 R7 D17 1 -0.17514 0.14871 -0.13244 0.12614 0.11691 Angle between quadratic step and forces= 91.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031479 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00001 0.00000 -0.00001 -0.00001 2.55873 R2 2.73751 -0.00001 0.00000 0.00001 0.00001 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 -0.00001 0.00000 0.00002 0.00002 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75959 -0.00003 0.00000 0.00005 0.00005 2.75963 R7 2.59707 0.00002 0.00000 -0.00006 -0.00006 2.59701 R8 2.75832 -0.00001 0.00000 0.00003 0.00003 2.75835 R9 2.58600 0.00005 0.00000 -0.00002 -0.00002 2.58598 R10 2.55790 0.00001 0.00000 -0.00001 -0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04602 R14 2.04796 0.00000 0.00000 -0.00002 -0.00002 2.04794 R15 2.04707 0.00001 0.00000 0.00003 0.00003 2.04710 R16 3.97269 -0.00002 0.00000 0.00143 0.00143 3.97413 R17 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R18 2.74359 0.00006 0.00000 -0.00004 -0.00004 2.74355 R19 2.69454 0.00000 0.00000 -0.00003 -0.00003 2.69451 R20 4.08153 -0.00001 0.00000 0.00000 0.00000 4.08153 A1 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12232 -0.00001 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05203 0.00001 0.00000 0.00002 0.00002 2.05205 A8 2.10226 0.00002 0.00000 -0.00001 -0.00001 2.10224 A9 2.12206 -0.00003 0.00000 0.00002 0.00002 2.12208 A10 2.06091 0.00000 0.00000 -0.00004 -0.00004 2.06087 A11 2.11235 -0.00002 0.00000 0.00010 0.00010 2.11244 A12 2.10324 0.00002 0.00000 -0.00006 -0.00006 2.10318 A13 2.12374 0.00000 0.00000 0.00003 0.00003 2.12377 A14 2.04142 0.00000 0.00000 -0.00002 -0.00002 2.04141 A15 2.11797 0.00000 0.00000 -0.00001 -0.00001 2.11796 A16 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A17 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11784 0.00000 0.00000 0.00002 0.00002 2.11786 A20 2.14318 0.00000 0.00000 0.00001 0.00001 2.14319 A21 1.96292 0.00000 0.00000 0.00008 0.00008 1.96300 A22 2.13308 -0.00001 0.00000 -0.00016 -0.00016 2.13293 A23 1.70415 -0.00003 0.00000 0.00013 0.00013 1.70428 A24 2.16412 0.00000 0.00000 0.00004 0.00004 2.16416 A25 1.74783 0.00003 0.00000 0.00036 0.00036 1.74819 A26 1.97846 0.00001 0.00000 0.00014 0.00014 1.97860 A27 2.27708 0.00000 0.00000 0.00007 0.00007 2.27715 A28 2.11821 -0.00002 0.00000 -0.00004 -0.00004 2.11817 A29 1.98664 -0.00001 0.00000 0.00034 0.00034 1.98698 D1 -0.01483 0.00000 0.00000 0.00011 0.00011 -0.01472 D2 3.12820 0.00000 0.00000 0.00020 0.00020 3.12840 D3 3.13225 0.00000 0.00000 0.00002 0.00002 3.13227 D4 -0.00791 0.00000 0.00000 0.00012 0.00012 -0.00780 D5 0.00159 0.00000 0.00000 -0.00004 -0.00004 0.00155 D6 -3.13259 0.00000 0.00000 -0.00007 -0.00007 -3.13267 D7 3.13791 0.00000 0.00000 0.00004 0.00004 3.13795 D8 0.00373 0.00000 0.00000 0.00001 0.00001 0.00373 D9 0.00307 0.00000 0.00000 -0.00002 -0.00002 0.00306 D10 3.02125 -0.00001 0.00000 0.00020 0.00020 3.02145 D11 -3.13989 0.00000 0.00000 -0.00011 -0.00011 -3.14000 D12 -0.12171 -0.00001 0.00000 0.00011 0.00011 -0.12161 D13 0.02055 0.00000 0.00000 -0.00014 -0.00014 0.02041 D14 3.03867 0.00000 0.00000 -0.00023 -0.00023 3.03844 D15 -2.99614 0.00001 0.00000 -0.00035 -0.00035 -2.99649 D16 0.02198 0.00000 0.00000 -0.00044 -0.00044 0.02154 D17 0.04734 0.00000 0.00000 -0.00018 -0.00018 0.04716 D18 2.79844 -0.00001 0.00000 0.00019 0.00019 2.79862 D19 3.06048 -0.00001 0.00000 0.00004 0.00004 3.06052 D20 -0.47160 -0.00001 0.00000 0.00040 0.00040 -0.47120 D21 -0.03434 0.00000 0.00000 0.00021 0.00021 -0.03413 D22 3.11799 0.00000 0.00000 0.00018 0.00018 3.11818 D23 -3.05313 0.00001 0.00000 0.00029 0.00029 -3.05284 D24 0.09920 0.00001 0.00000 0.00026 0.00026 0.09946 D25 -2.90597 0.00001 0.00000 0.00009 0.00009 -2.90588 D26 -1.03618 0.00003 0.00000 0.00056 0.00056 -1.03562 D27 0.37602 0.00002 0.00000 -0.00012 -0.00012 0.37590 D28 0.10917 0.00001 0.00000 0.00000 0.00000 0.10917 D29 1.97896 0.00002 0.00000 0.00047 0.00047 1.97943 D30 -2.89203 0.00001 0.00000 -0.00021 -0.00021 -2.89224 D31 0.02348 0.00000 0.00000 -0.00012 -0.00012 0.02336 D32 -3.12583 0.00000 0.00000 -0.00008 -0.00008 -3.12592 D33 -3.12932 0.00000 0.00000 -0.00010 -0.00010 -3.12942 D34 0.00455 0.00000 0.00000 -0.00006 -0.00006 0.00449 D35 0.69803 0.00000 0.00000 -0.00075 -0.00075 0.69728 D36 2.87586 -0.00001 0.00000 -0.00077 -0.00077 2.87509 D37 -1.78207 0.00000 0.00000 0.00052 0.00052 -1.78155 D38 -2.34497 0.00000 0.00000 0.00046 0.00046 -2.34452 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001510 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy= 2.656927D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,16) 2.1023 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0001 ! ! R19 R(15,17) 1.4259 -DE/DX = 0.0 ! ! R20 R(16,18) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8154 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5215 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6623 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6001 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3604 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0395 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5729 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4505 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5849 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0813 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0285 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5066 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6815 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.965 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3506 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2217 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8905 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3436 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.7949 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4671 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2166 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6406 -DE/DX = 0.0 ! ! A24 A(4,11,18) 123.9948 -DE/DX = 0.0 ! ! A25 A(14,11,16) 100.1433 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3572 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4673 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.3643 -DE/DX = 0.0 ! ! A29 A(15,16,18) 113.8258 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8495 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2327 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4644 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4534 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0909 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4843 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7888 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2136 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1762 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1051 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9026 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9737 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1775 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.1031 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6664 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2592 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 2.7122 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 160.3387 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 175.3528 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) -27.0208 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9673 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6478 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9314 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.6838 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4997 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -59.3688 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 21.5443 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.255 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 113.3859 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.7011 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.345 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.0971 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.297 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2608 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 39.9941 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 164.7748 -DE/DX = 0.0 ! ! D37 D(17,15,16,11) -102.1051 -DE/DX = 0.0 ! ! 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IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 13:10:35 2017.