Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1616. 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 11-Dec-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Tutorial\Ex3\TS_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.74465 -1.09711 -0.46895 C 1.60317 -1.54923 0.10392 C 0.60093 -0.63165 0.64029 C 0.8663 0.79571 0.52594 C 2.09615 1.21882 -0.12941 C 3.00009 0.32173 -0.5928 H -1.23534 -0.55607 1.78407 H 3.50008 -1.7829 -0.85259 H 1.40115 -2.6149 0.20204 C -0.60252 -1.10575 1.09793 C -0.09239 1.71909 0.87405 H 2.26564 2.29221 -0.22165 H 3.92833 0.63384 -1.06552 H -0.00649 2.765 0.60072 O -1.44987 1.19574 -0.51031 S -1.98729 -0.15497 -0.61625 O -3.25349 -0.65195 -0.18595 H -0.84232 -2.16008 1.0903 H -0.88589 1.5224 1.58689 Add virtual bond connecting atoms O15 and C11 Dist= 3.80D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3548 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.447 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4609 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4563 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.372 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4564 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3758 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3552 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0832 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0813 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0844 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0083 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0846 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4575 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4267 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8072 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5183 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6744 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5788 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.394 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0171 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5015 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4767 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6477 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2917 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.7282 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4836 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6553 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0806 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2603 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1371 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9916 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8712 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.253 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 121.9448 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 111.6977 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.8932 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 96.9897 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 123.6657 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 97.535 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.4835 calculate D2E/DX2 analytically ! ! A27 A(15,11,19) 84.9097 calculate D2E/DX2 analytically ! ! A28 A(11,15,16) 122.7402 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 128.9123 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1947 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9993 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.875 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0689 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2444 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6438 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.8226 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2892 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5821 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.6746 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4381 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.4694 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.9049 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.8596 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1016 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.1469 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 159.2523 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) 0.8406 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -27.9464 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 173.6418 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.8688 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.8326 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -173.844 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.8575 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.4622 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -63.0534 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 25.4714 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.316 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 108.7249 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -162.7503 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3128 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.8035 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4179 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.4658 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) 57.447 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) -178.9697 calculate D2E/DX2 analytically ! ! D37 D(19,11,15,16) -65.9054 calculate D2E/DX2 analytically ! ! D38 D(11,15,16,17) 102.6265 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 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 2.744650 -1.097112 -0.468951 2 6 0 1.603173 -1.549228 0.103917 3 6 0 0.600928 -0.631652 0.640292 4 6 0 0.866298 0.795705 0.525944 5 6 0 2.096151 1.218824 -0.129409 6 6 0 3.000093 0.321731 -0.592802 7 1 0 -1.235341 -0.556069 1.784069 8 1 0 3.500082 -1.782898 -0.852588 9 1 0 1.401148 -2.614897 0.202042 10 6 0 -0.602521 -1.105755 1.097931 11 6 0 -0.092388 1.719089 0.874053 12 1 0 2.265644 2.292214 -0.221653 13 1 0 3.928328 0.633843 -1.065517 14 1 0 -0.006495 2.765000 0.600722 15 8 0 -1.449865 1.195739 -0.510313 16 16 0 -1.987287 -0.154966 -0.616253 17 8 0 -3.253493 -0.651948 -0.185948 18 1 0 -0.842323 -2.160085 1.090300 19 1 0 -0.885888 1.522402 1.586889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354827 0.000000 3 C 2.458173 1.460869 0.000000 4 C 2.846187 2.493954 1.456313 0.000000 5 C 2.428868 2.821273 2.500479 1.456384 0.000000 6 C 1.446965 2.436656 2.861023 2.455468 1.355220 7 H 4.605340 3.444770 2.164677 2.797688 4.232078 8 H 1.090026 2.137234 3.458200 3.935272 3.391806 9 H 2.135158 1.089078 2.183042 3.467446 3.910282 10 C 3.695775 2.459638 1.372041 2.469848 3.767341 11 C 4.217041 3.761639 2.461974 1.375825 2.459045 12 H 3.431929 3.911718 3.473215 2.180965 1.090597 13 H 2.180181 3.397016 3.947512 3.454703 2.139013 14 H 4.860958 4.631459 3.450764 2.155338 2.710142 15 O 4.780465 4.151285 2.978088 2.568748 3.566490 16 S 4.827066 3.918419 2.916332 3.217349 4.335756 17 O 6.021295 4.947357 3.942036 4.424383 5.667599 18 H 4.053091 2.706760 2.149788 3.460431 4.641050 19 H 4.926372 4.222504 2.783275 2.173441 3.454040 6 7 8 9 10 6 C 0.000000 7 H 4.935479 0.000000 8 H 2.178748 5.557095 0.000000 9 H 3.436886 3.700359 2.491985 0.000000 10 C 4.227898 1.083236 4.592864 2.663610 0.000000 11 C 3.696986 2.703851 5.305755 4.633107 2.879253 12 H 2.135409 4.938880 4.304469 5.000660 4.638304 13 H 1.087425 6.016603 2.463609 4.306698 5.313690 14 H 4.053841 3.733614 5.923813 5.575275 3.947810 15 O 4.535727 2.894657 5.787176 4.812138 2.932800 16 S 5.010164 2.547126 5.728632 4.266422 2.400000 17 O 6.341996 2.821896 6.879988 5.066497 2.980258 18 H 4.874054 1.791270 4.772166 2.455406 1.081284 19 H 4.614489 2.116846 6.009392 4.926010 2.688230 11 12 13 14 15 11 C 0.000000 12 H 2.662585 0.000000 13 H 4.594110 2.495360 0.000000 14 H 1.084444 2.462202 4.775041 0.000000 15 O 2.008260 3.884661 5.435894 2.404225 0.000000 16 S 3.053479 4.922582 5.984860 3.732394 1.457550 17 O 4.091210 6.255417 7.348840 4.778847 2.602352 18 H 3.956912 5.586022 5.934028 5.019438 3.767310 19 H 1.084649 3.714241 5.567896 1.813811 2.196141 16 17 18 19 16 S 0.000000 17 O 1.426686 0.000000 18 H 2.871195 3.117214 0.000000 19 H 2.980013 3.671008 3.716074 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 2.744650 -1.097112 -0.468951 2 6 0 1.603173 -1.549228 0.103917 3 6 0 0.600928 -0.631652 0.640292 4 6 0 0.866298 0.795705 0.525944 5 6 0 2.096151 1.218824 -0.129409 6 6 0 3.000093 0.321731 -0.592802 7 1 0 -1.235341 -0.556069 1.784069 8 1 0 3.500082 -1.782898 -0.852588 9 1 0 1.401148 -2.614897 0.202042 10 6 0 -0.602521 -1.105755 1.097931 11 6 0 -0.092388 1.719089 0.874053 12 1 0 2.265644 2.292214 -0.221653 13 1 0 3.928328 0.633843 -1.065517 14 1 0 -0.006495 2.765000 0.600722 15 8 0 -1.449865 1.195739 -0.510313 16 16 0 -1.987287 -0.154966 -0.616253 17 8 0 -3.253493 -0.651948 -0.185948 18 1 0 -0.842323 -2.160085 1.090300 19 1 0 -0.885888 1.522402 1.586889 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0132178 0.6905753 0.5924488 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 337.4272950875 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) = -0.355169035151E-02 A.U. after 22 cycles NFock= 21 Conv=0.66D-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=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=7.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=8.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.41D-04 Max=5.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=8.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.88D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.74D-06 Max=9.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.63D-07 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.41D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.86D-09 Max=5.08D-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 -- -1.17048 -1.10101 -1.08279 -1.01664 -0.99028 Alpha occ. eigenvalues -- -0.90396 -0.84751 -0.77475 -0.75034 -0.71699 Alpha occ. eigenvalues -- -0.63545 -0.61217 -0.59192 -0.56535 -0.54685 Alpha occ. eigenvalues -- -0.54128 -0.52947 -0.51834 -0.51240 -0.49639 Alpha occ. eigenvalues -- -0.48090 -0.45680 -0.44738 -0.43495 -0.42969 Alpha occ. eigenvalues -- -0.39936 -0.37780 -0.34504 -0.31056 Alpha virt. eigenvalues -- -0.03527 -0.01723 0.02059 0.03130 0.04153 Alpha virt. eigenvalues -- 0.08925 0.10009 0.14092 0.14224 0.15903 Alpha virt. eigenvalues -- 0.16781 0.18106 0.18671 0.19132 0.20461 Alpha virt. eigenvalues -- 0.20633 0.20983 0.21163 0.21428 0.22151 Alpha virt. eigenvalues -- 0.22327 0.22469 0.23705 0.27510 0.28468 Alpha virt. eigenvalues -- 0.29022 0.29619 0.32699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055533 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.260190 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.793807 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159941 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.065033 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.225415 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.823933 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859529 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840036 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.546597 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.070405 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858213 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.846038 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853128 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.628429 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808828 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624798 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824809 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.855337 Mulliken charges: 1 1 C -0.055533 2 C -0.260190 3 C 0.206193 4 C -0.159941 5 C -0.065033 6 C -0.225415 7 H 0.176067 8 H 0.140471 9 H 0.159964 10 C -0.546597 11 C -0.070405 12 H 0.141787 13 H 0.153962 14 H 0.146872 15 O -0.628429 16 S 1.191172 17 O -0.624798 18 H 0.175191 19 H 0.144663 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084938 2 C -0.100226 3 C 0.206193 4 C -0.159941 5 C 0.076753 6 C -0.071453 10 C -0.195340 11 C 0.221130 15 O -0.628429 16 S 1.191172 17 O -0.624798 APT charges: 1 1 C -0.055533 2 C -0.260190 3 C 0.206193 4 C -0.159941 5 C -0.065033 6 C -0.225415 7 H 0.176067 8 H 0.140471 9 H 0.159964 10 C -0.546597 11 C -0.070405 12 H 0.141787 13 H 0.153962 14 H 0.146872 15 O -0.628429 16 S 1.191172 17 O -0.624798 18 H 0.175191 19 H 0.144663 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084938 2 C -0.100226 3 C 0.206193 4 C -0.159941 5 C 0.076753 6 C -0.071453 10 C -0.195340 11 C 0.221130 15 O -0.628429 16 S 1.191172 17 O -0.624798 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4910 Y= 0.7093 Z= -0.5235 Tot= 2.6424 N-N= 3.374272950875D+02 E-N=-6.033755541995D+02 KE=-3.431241269278D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 129.413 15.555 106.911 -17.540 -1.701 38.662 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 -0.000022566 0.000099909 0.000016521 2 6 0.000012151 0.000028267 -0.000003730 3 6 -0.000013126 -0.000050811 -0.000042951 4 6 0.000199887 0.000036927 -0.000047477 5 6 -0.000078726 0.000017368 0.000026099 6 6 -0.000012579 -0.000101985 -0.000002857 7 1 -0.000004986 0.000032187 0.000002389 8 1 -0.000003404 -0.000025758 0.000006809 9 1 0.000021113 0.000008423 -0.000003732 10 6 -0.002414012 0.001579387 -0.002874327 11 6 -0.000423688 -0.000017817 -0.000300093 12 1 0.000021208 -0.000024728 0.000007412 13 1 -0.000009463 0.000018974 0.000000411 14 1 0.000052223 -0.000009345 0.000007776 15 8 0.000296173 0.000077110 0.000299717 16 16 0.002352492 -0.001621456 0.002920968 17 8 -0.000005005 0.000005068 -0.000000379 18 1 0.000015151 -0.000014575 -0.000019633 19 1 0.000017155 -0.000037143 0.000007077 ------------------------------------------------------------------- Cartesian Forces: Max 0.002920968 RMS 0.000770275 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 0.011144251 RMS 0.002230372 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07921 0.00692 0.00833 0.00896 0.01115 Eigenvalues --- 0.01650 0.01983 0.02270 0.02290 0.02449 Eigenvalues --- 0.02533 0.02794 0.03046 0.03273 0.04282 Eigenvalues --- 0.04939 0.06410 0.07029 0.07892 0.08432 Eigenvalues --- 0.10270 0.10703 0.10910 0.10951 0.11176 Eigenvalues --- 0.11211 0.14176 0.14839 0.15023 0.16478 Eigenvalues --- 0.19918 0.23740 0.25829 0.26248 0.26375 Eigenvalues --- 0.26671 0.27394 0.27503 0.27944 0.28058 Eigenvalues --- 0.29345 0.40494 0.41546 0.42498 0.45470 Eigenvalues --- 0.49593 0.61886 0.63811 0.67049 0.70777 Eigenvalues --- 0.85732 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.71527 -0.30933 -0.26062 0.20950 0.18896 A29 R7 D30 R9 D26 1 -0.16298 0.15365 0.14331 0.13773 0.13420 RFO step: Lambda0=7.662160931D-04 Lambda=-1.14357107D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02617255 RMS(Int)= 0.00033411 Iteration 2 RMS(Cart)= 0.00046775 RMS(Int)= 0.00014357 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00014357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56025 0.00026 0.00000 -0.00114 -0.00115 2.55911 R2 2.73437 0.00042 0.00000 0.00205 0.00205 2.73641 R3 2.05985 0.00001 0.00000 0.00026 0.00026 2.06011 R4 2.76064 -0.00021 0.00000 0.00052 0.00052 2.76116 R5 2.05806 -0.00001 0.00000 0.00036 0.00036 2.05842 R6 2.75203 -0.00183 0.00000 0.00592 0.00593 2.75796 R7 2.59278 0.00059 0.00000 -0.00024 -0.00024 2.59254 R8 2.75217 -0.00037 0.00000 0.00476 0.00476 2.75693 R9 2.59993 -0.00193 0.00000 -0.01063 -0.01063 2.58931 R10 2.56099 0.00020 0.00000 -0.00212 -0.00212 2.55888 R11 2.06093 -0.00002 0.00000 0.00009 0.00009 2.06102 R12 2.05494 0.00000 0.00000 0.00049 0.00049 2.05543 R13 2.04702 0.00002 0.00000 0.00357 0.00357 2.05059 R14 2.04333 0.00001 0.00000 0.00242 0.00242 2.04575 R15 2.04930 -0.00001 0.00000 -0.00157 -0.00157 2.04773 R16 3.79506 -0.00361 0.00000 0.13098 0.13098 3.92604 R17 2.04969 0.00000 0.00000 -0.00170 -0.00170 2.04799 R18 2.75437 0.00042 0.00000 -0.00743 -0.00743 2.74694 R19 2.69605 0.00000 0.00000 0.00243 0.00243 2.69848 A1 2.10848 0.00011 0.00000 0.00026 0.00026 2.10875 A2 2.12089 -0.00008 0.00000 0.00026 0.00026 2.12115 A3 2.05381 -0.00003 0.00000 -0.00052 -0.00052 2.05329 A4 2.12195 -0.00056 0.00000 0.00063 0.00063 2.12258 A5 2.11873 0.00028 0.00000 -0.00027 -0.00027 2.11845 A6 2.04233 0.00029 0.00000 -0.00035 -0.00035 2.04198 A7 2.05079 0.00026 0.00000 0.00019 0.00019 2.05098 A8 2.10271 0.00207 0.00000 0.00006 0.00006 2.10277 A9 2.12315 -0.00247 0.00000 -0.00050 -0.00050 2.12265 A10 2.06458 0.00097 0.00000 -0.00250 -0.00250 2.06207 A11 2.10710 -0.00539 0.00000 0.00336 0.00336 2.11046 A12 2.10284 0.00428 0.00000 -0.00021 -0.00021 2.10262 A13 2.12329 -0.00081 0.00000 0.00066 0.00066 2.12395 A14 2.04344 0.00042 0.00000 -0.00157 -0.00157 2.04187 A15 2.11639 0.00038 0.00000 0.00091 0.00091 2.11730 A16 2.09679 0.00001 0.00000 0.00081 0.00081 2.09760 A17 2.05934 0.00002 0.00000 -0.00097 -0.00097 2.05837 A18 2.12705 -0.00002 0.00000 0.00016 0.00016 2.12721 A19 2.15117 -0.00001 0.00000 -0.00452 -0.00462 2.14655 A20 2.12834 -0.00002 0.00000 -0.00182 -0.00191 2.12643 A21 1.94949 0.00003 0.00000 -0.00141 -0.00151 1.94798 A22 2.12744 0.00114 0.00000 0.00416 0.00391 2.13134 A23 1.69279 -0.00870 0.00000 -0.02209 -0.02194 1.67085 A24 2.15837 -0.00050 0.00000 0.00678 0.00591 2.16429 A25 1.70231 0.00681 0.00000 0.02327 0.02330 1.72561 A26 1.98066 -0.00016 0.00000 -0.00176 -0.00192 1.97874 A27 1.48195 0.00015 0.00000 -0.04723 -0.04711 1.43484 A28 2.14222 -0.01114 0.00000 -0.01352 -0.01352 2.12870 A29 2.24994 -0.00002 0.00000 -0.00310 -0.00310 2.24685 D1 -0.02085 -0.00044 0.00000 0.00060 0.00060 -0.02025 D2 3.14158 -0.00084 0.00000 0.00017 0.00017 -3.14144 D3 3.12196 0.00008 0.00000 0.00035 0.00035 3.12231 D4 0.00120 -0.00032 0.00000 -0.00008 -0.00008 0.00112 D5 0.00427 0.00034 0.00000 0.00079 0.00079 0.00505 D6 -3.13538 0.00043 0.00000 0.00079 0.00079 -3.13458 D7 -3.13850 -0.00016 0.00000 0.00103 0.00103 -3.13747 D8 0.00505 -0.00008 0.00000 0.00103 0.00103 0.00608 D9 0.01016 -0.00025 0.00000 -0.00066 -0.00066 0.00950 D10 3.03119 -0.00174 0.00000 -0.00299 -0.00299 3.02820 D11 3.13179 0.00013 0.00000 -0.00025 -0.00024 3.13154 D12 -0.13037 -0.00135 0.00000 -0.00258 -0.00257 -0.13294 D13 0.01579 0.00103 0.00000 -0.00063 -0.00063 0.01516 D14 3.01697 0.00028 0.00000 0.00459 0.00460 3.02157 D15 -3.00374 0.00220 0.00000 0.00169 0.00169 -3.00205 D16 -0.00256 0.00144 0.00000 0.00691 0.00691 0.00435 D17 2.77948 0.00068 0.00000 -0.00818 -0.00816 2.77131 D18 0.01467 0.00066 0.00000 0.01811 0.01810 0.03277 D19 -0.48776 -0.00066 0.00000 -0.01056 -0.01054 -0.49830 D20 3.03062 -0.00067 0.00000 0.01573 0.01572 3.04634 D21 -0.03262 -0.00116 0.00000 0.00204 0.00203 -0.03058 D22 3.12122 -0.00076 0.00000 0.00127 0.00126 3.12248 D23 -3.03415 0.00040 0.00000 -0.00347 -0.00347 -3.03762 D24 0.11969 0.00080 0.00000 -0.00425 -0.00424 0.11545 D25 -2.90531 0.00335 0.00000 0.00850 0.00853 -2.89678 D26 -1.10049 0.00608 0.00000 0.02301 0.02304 -1.07745 D27 0.44456 0.00044 0.00000 -0.04789 -0.04796 0.39660 D28 0.09278 0.00229 0.00000 0.01367 0.01370 0.10649 D29 1.89761 0.00502 0.00000 0.02817 0.02821 1.92582 D30 -2.84053 -0.00061 0.00000 -0.04273 -0.04279 -2.88332 D31 0.02291 0.00046 0.00000 -0.00209 -0.00209 0.02082 D32 -3.12071 0.00037 0.00000 -0.00209 -0.00209 -3.12280 D33 -3.13143 0.00005 0.00000 -0.00130 -0.00130 -3.13274 D34 0.00813 -0.00004 0.00000 -0.00131 -0.00131 0.00682 D35 1.00264 -0.00053 0.00000 -0.01063 -0.01003 0.99261 D36 -3.12361 0.00016 0.00000 -0.00615 -0.00605 -3.12966 D37 -1.15027 -0.00027 0.00000 -0.01387 -0.01457 -1.16483 D38 1.79117 0.00001 0.00000 0.02541 0.02541 1.81658 Item Value Threshold Converged? Maximum Force 0.011144 0.000450 NO RMS Force 0.002230 0.000300 NO Maximum Displacement 0.112587 0.001800 NO RMS Displacement 0.026389 0.001200 NO Predicted change in Energy=-1.958596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.735959 -1.096443 -0.474767 2 6 0 1.590502 -1.542395 0.093539 3 6 0 0.594889 -0.620432 0.635466 4 6 0 0.872627 0.808622 0.532235 5 6 0 2.110287 1.223917 -0.119020 6 6 0 3.004628 0.321931 -0.588232 7 1 0 -1.238256 -0.536957 1.781490 8 1 0 3.485984 -1.785953 -0.862705 9 1 0 1.379232 -2.607168 0.183689 10 6 0 -0.614137 -1.087520 1.085172 11 6 0 -0.070361 1.736679 0.888515 12 1 0 2.290104 2.296412 -0.202214 13 1 0 3.936233 0.628048 -1.058830 14 1 0 0.019285 2.782162 0.618065 15 8 0 -1.475912 1.158722 -0.528061 16 16 0 -1.980431 -0.202598 -0.600702 17 8 0 -3.243482 -0.711526 -0.170817 18 1 0 -0.855728 -2.142777 1.081651 19 1 0 -0.890532 1.537214 1.568254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354221 0.000000 3 C 2.458330 1.461145 0.000000 4 C 2.848742 2.497013 1.459449 0.000000 5 C 2.429422 2.822735 2.503458 1.458905 0.000000 6 C 1.448048 2.437268 2.862224 2.457181 1.354099 7 H 4.604140 3.444119 2.163506 2.797686 4.233834 8 H 1.090164 2.136955 3.458524 3.937932 3.391891 9 H 2.134610 1.089268 2.183213 3.470699 3.911941 10 C 3.695488 2.459813 1.371915 2.472157 3.770318 11 C 4.214327 3.760688 2.462228 1.370202 2.456273 12 H 3.432862 3.913228 3.476125 2.182241 1.090643 13 H 2.180747 3.397238 3.948914 3.456844 2.138313 14 H 4.859853 4.630943 3.450981 2.151841 2.709928 15 O 4.777914 4.133438 2.967726 2.600468 3.610039 16 S 4.801995 3.876672 2.887035 3.232035 4.359006 17 O 5.999521 4.911988 3.923198 4.443814 5.693107 18 H 4.051848 2.705710 2.149629 3.464076 4.644726 19 H 4.925599 4.220700 2.780649 2.170925 3.456872 6 7 8 9 10 6 C 0.000000 7 H 4.935112 0.000000 8 H 2.179499 5.556096 0.000000 9 H 3.437644 3.699998 2.491534 0.000000 10 C 4.228746 1.085128 4.592715 2.663742 0.000000 11 C 3.692946 2.707546 5.303141 4.633261 2.882788 12 H 2.134978 4.940889 4.304891 5.002371 4.641441 13 H 1.087685 6.016643 2.463450 4.306823 5.314676 14 H 4.052179 3.735173 5.922698 5.575214 3.948904 15 O 4.558407 2.875037 5.779577 4.779159 2.896684 16 S 5.012594 2.517431 5.697136 4.205302 2.343506 17 O 6.346743 2.804088 6.849731 5.008854 2.938084 18 H 4.875002 1.792975 4.770568 2.452967 1.082565 19 H 4.615151 2.113899 6.008902 4.923897 2.683094 11 12 13 14 15 11 C 0.000000 12 H 2.659847 0.000000 13 H 4.590644 2.495390 0.000000 14 H 1.083611 2.462809 4.774376 0.000000 15 O 2.077570 3.947580 5.463940 2.486921 0.000000 16 S 3.102729 4.964002 5.992226 3.793816 1.453619 17 O 4.145430 6.298353 7.357400 4.844980 2.598029 18 H 3.962863 5.590257 5.934814 5.023503 3.725009 19 H 1.083749 3.718519 5.570082 1.811221 2.209177 16 17 18 19 16 S 0.000000 17 O 1.427973 0.000000 18 H 2.803491 3.052625 0.000000 19 H 2.986502 3.690199 3.712186 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 2.717419 -1.140836 -0.449732 2 6 0 1.563593 -1.555462 0.125320 3 6 0 0.583026 -0.605756 0.646369 4 6 0 0.885331 0.815941 0.514531 5 6 0 2.130955 1.196652 -0.142647 6 6 0 3.010490 0.270130 -0.591601 7 1 0 -1.250260 -0.467596 1.786867 8 1 0 3.456164 -1.850833 -0.822049 9 1 0 1.333998 -2.614410 0.236772 10 6 0 -0.634532 -1.042850 1.103153 11 6 0 -0.042217 1.767047 0.849950 12 1 0 2.329222 2.263997 -0.247364 13 1 0 3.947948 0.550618 -1.066528 14 1 0 0.065730 2.805099 0.558391 15 8 0 -1.455173 1.184324 -0.557276 16 16 0 -1.982785 -0.169387 -0.603099 17 8 0 -3.255043 -0.647790 -0.165383 18 1 0 -0.894131 -2.093681 1.120701 19 1 0 -0.866770 1.595546 1.532016 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0133130 0.6913962 0.5923312 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 337.3821919424 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\wm1415\Transition States\Tutorial\Ex3\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.012718 0.000062 0.005249 Ang= 1.58 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) = -0.372440710657E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076836 0.000111453 -0.000038008 2 6 -0.000120368 0.000033207 0.000092511 3 6 0.000428296 0.000159606 -0.000043743 4 6 0.000511710 -0.000486383 -0.000242545 5 6 -0.000142823 0.000012338 0.000130795 6 6 0.000052215 -0.000143602 -0.000027555 7 1 0.000067400 -0.000011477 0.000167199 8 1 -0.000001613 -0.000001191 -0.000000214 9 1 0.000003328 0.000001576 -0.000000636 10 6 -0.000301759 -0.000021827 -0.000045886 11 6 -0.000615839 0.000104278 -0.000285002 12 1 0.000001598 -0.000002168 -0.000001122 13 1 -0.000005889 0.000000470 -0.000003390 14 1 0.000112791 0.000151645 0.000159636 15 8 0.000166124 0.000568205 0.000149618 16 16 -0.000159583 -0.000385919 -0.000234273 17 8 -0.000084003 -0.000013664 0.000025646 18 1 0.000067486 -0.000090346 0.000113024 19 1 -0.000055906 0.000013799 0.000083944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615839 RMS 0.000195499 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 0.000708771 RMS 0.000172250 Search for a saddle point. Step number 2 out of a maximum of 96 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 --- -0.08014 0.00691 0.00829 0.00896 0.01115 Eigenvalues --- 0.01662 0.01956 0.02275 0.02284 0.02452 Eigenvalues --- 0.02602 0.02783 0.03048 0.03264 0.04283 Eigenvalues --- 0.04940 0.06409 0.07028 0.07893 0.08436 Eigenvalues --- 0.10272 0.10707 0.10937 0.10975 0.11182 Eigenvalues --- 0.11212 0.14176 0.14839 0.15022 0.16478 Eigenvalues --- 0.19929 0.23758 0.25831 0.26248 0.26375 Eigenvalues --- 0.26671 0.27395 0.27503 0.27945 0.28058 Eigenvalues --- 0.29333 0.40494 0.41549 0.42505 0.45469 Eigenvalues --- 0.49621 0.61931 0.63811 0.67062 0.70782 Eigenvalues --- 0.86043 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.71645 -0.30718 -0.25721 0.20718 0.19174 A29 R7 D30 D26 R9 1 -0.16170 0.15283 0.14382 0.13688 0.13529 RFO step: Lambda0=2.384573081D-08 Lambda=-7.89363286D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00246887 RMS(Int)= 0.00000396 Iteration 2 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55911 0.00005 0.00000 0.00010 0.00010 2.55921 R2 2.73641 -0.00012 0.00000 -0.00013 -0.00013 2.73629 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76116 -0.00008 0.00000 -0.00012 -0.00012 2.76105 R5 2.05842 0.00000 0.00000 -0.00003 -0.00003 2.05839 R6 2.75796 -0.00008 0.00000 -0.00023 -0.00023 2.75772 R7 2.59254 0.00027 0.00000 -0.00006 -0.00006 2.59249 R8 2.75693 -0.00010 0.00000 -0.00045 -0.00045 2.75648 R9 2.58931 0.00071 0.00000 0.00079 0.00079 2.59010 R10 2.55888 0.00007 0.00000 0.00018 0.00018 2.55906 R11 2.06102 0.00000 0.00000 -0.00001 -0.00001 2.06100 R12 2.05543 0.00000 0.00000 -0.00004 -0.00004 2.05539 R13 2.05059 0.00006 0.00000 -0.00010 -0.00010 2.05049 R14 2.04575 0.00007 0.00000 0.00006 0.00006 2.04581 R15 2.04773 0.00012 0.00000 0.00032 0.00032 2.04804 R16 3.92604 0.00005 0.00000 -0.00216 -0.00216 3.92388 R17 2.04799 0.00009 0.00000 0.00038 0.00038 2.04837 R18 2.74694 0.00047 0.00000 0.00079 0.00079 2.74773 R19 2.69848 0.00009 0.00000 -0.00018 -0.00018 2.69829 A1 2.10875 -0.00003 0.00000 0.00005 0.00005 2.10879 A2 2.12115 0.00001 0.00000 -0.00008 -0.00008 2.12107 A3 2.05329 0.00001 0.00000 0.00003 0.00003 2.05332 A4 2.12258 0.00002 0.00000 -0.00012 -0.00012 2.12246 A5 2.11845 -0.00001 0.00000 0.00000 0.00000 2.11846 A6 2.04198 -0.00001 0.00000 0.00012 0.00012 2.04210 A7 2.05098 0.00001 0.00000 -0.00001 -0.00001 2.05097 A8 2.10277 -0.00007 0.00000 0.00033 0.00033 2.10311 A9 2.12265 0.00007 0.00000 -0.00021 -0.00021 2.12244 A10 2.06207 -0.00002 0.00000 0.00025 0.00025 2.06233 A11 2.11046 0.00022 0.00000 -0.00041 -0.00041 2.11005 A12 2.10262 -0.00019 0.00000 0.00040 0.00040 2.10302 A13 2.12395 0.00004 0.00000 -0.00013 -0.00013 2.12382 A14 2.04187 -0.00002 0.00000 0.00019 0.00019 2.04206 A15 2.11730 -0.00002 0.00000 -0.00005 -0.00005 2.11725 A16 2.09760 -0.00003 0.00000 -0.00002 -0.00002 2.09758 A17 2.05837 0.00001 0.00000 0.00007 0.00007 2.05845 A18 2.12721 0.00001 0.00000 -0.00005 -0.00005 2.12716 A19 2.14655 -0.00006 0.00000 0.00002 0.00002 2.14657 A20 2.12643 -0.00005 0.00000 -0.00013 -0.00014 2.12629 A21 1.94798 0.00002 0.00000 -0.00002 -0.00002 1.94796 A22 2.13134 -0.00006 0.00000 0.00005 0.00005 2.13139 A23 1.67085 0.00064 0.00000 0.00239 0.00239 1.67323 A24 2.16429 0.00003 0.00000 -0.00003 -0.00003 2.16426 A25 1.72561 -0.00035 0.00000 0.00268 0.00268 1.72828 A26 1.97874 -0.00001 0.00000 -0.00063 -0.00063 1.97811 A27 1.43484 -0.00003 0.00000 -0.00099 -0.00099 1.43385 A28 2.12870 0.00057 0.00000 -0.00065 -0.00065 2.12805 A29 2.24685 -0.00005 0.00000 -0.00006 -0.00006 2.24679 D1 -0.02025 0.00004 0.00000 0.00012 0.00012 -0.02013 D2 -3.14144 0.00007 0.00000 0.00009 0.00009 -3.14134 D3 3.12231 -0.00001 0.00000 0.00003 0.00003 3.12234 D4 0.00112 0.00003 0.00000 0.00000 0.00000 0.00112 D5 0.00505 -0.00003 0.00000 -0.00016 -0.00016 0.00490 D6 -3.13458 -0.00003 0.00000 -0.00016 -0.00016 -3.13475 D7 -3.13747 0.00001 0.00000 -0.00007 -0.00007 -3.13753 D8 0.00608 0.00001 0.00000 -0.00007 -0.00007 0.00601 D9 0.00950 0.00002 0.00000 0.00044 0.00044 0.00995 D10 3.02820 0.00014 0.00000 0.00148 0.00148 3.02968 D11 3.13154 -0.00001 0.00000 0.00047 0.00047 3.13201 D12 -0.13294 0.00011 0.00000 0.00150 0.00150 -0.13144 D13 0.01516 -0.00009 0.00000 -0.00095 -0.00095 0.01422 D14 3.02157 0.00001 0.00000 0.00114 0.00114 3.02270 D15 -3.00205 -0.00019 0.00000 -0.00203 -0.00203 -3.00409 D16 0.00435 -0.00010 0.00000 0.00005 0.00005 0.00440 D17 2.77131 -0.00020 0.00000 0.00058 0.00058 2.77190 D18 0.03277 0.00006 0.00000 0.00101 0.00101 0.03377 D19 -0.49830 -0.00009 0.00000 0.00168 0.00168 -0.49662 D20 3.04634 0.00018 0.00000 0.00210 0.00210 3.04844 D21 -0.03058 0.00010 0.00000 0.00095 0.00095 -0.02963 D22 3.12248 0.00006 0.00000 0.00064 0.00064 3.12312 D23 -3.03762 -0.00003 0.00000 -0.00106 -0.00106 -3.03868 D24 0.11545 -0.00006 0.00000 -0.00137 -0.00137 0.11407 D25 -2.89678 -0.00039 0.00000 -0.00722 -0.00722 -2.90400 D26 -1.07745 -0.00040 0.00000 -0.00236 -0.00236 -1.07981 D27 0.39660 -0.00001 0.00000 -0.00196 -0.00196 0.39463 D28 0.10649 -0.00028 0.00000 -0.00510 -0.00510 0.10139 D29 1.92582 -0.00030 0.00000 -0.00024 -0.00024 1.92558 D30 -2.88332 0.00010 0.00000 0.00016 0.00016 -2.88316 D31 0.02082 -0.00004 0.00000 -0.00040 -0.00040 0.02042 D32 -3.12280 -0.00004 0.00000 -0.00039 -0.00039 -3.12320 D33 -3.13274 0.00000 0.00000 -0.00007 -0.00007 -3.13280 D34 0.00682 0.00000 0.00000 -0.00006 -0.00006 0.00676 D35 0.99261 -0.00004 0.00000 -0.00299 -0.00299 0.98962 D36 -3.12966 -0.00002 0.00000 -0.00172 -0.00172 -3.13138 D37 -1.16483 -0.00001 0.00000 -0.00270 -0.00270 -1.16753 D38 1.81658 0.00001 0.00000 0.00283 0.00283 1.81941 Item Value Threshold Converged? Maximum Force 0.000709 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.008817 0.001800 NO RMS Displacement 0.002469 0.001200 NO Predicted change in Energy=-3.934891D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.736547 -1.096732 -0.474629 2 6 0 1.591268 -1.542959 0.093942 3 6 0 0.595326 -0.621095 0.635264 4 6 0 0.872218 0.807895 0.530631 5 6 0 2.109752 1.223523 -0.120112 6 6 0 3.004615 0.321632 -0.588788 7 1 0 -1.236967 -0.536573 1.782457 8 1 0 3.486866 -1.786144 -0.862167 9 1 0 1.380526 -2.607770 0.184672 10 6 0 -0.612938 -1.088156 1.086950 11 6 0 -0.071359 1.735630 0.887799 12 1 0 2.289179 2.296039 -0.203798 13 1 0 3.936115 0.627971 -1.059405 14 1 0 0.020262 2.782370 0.622249 15 8 0 -1.478790 1.162647 -0.527256 16 16 0 -1.982079 -0.199372 -0.603562 17 8 0 -3.244704 -0.710533 -0.175398 18 1 0 -0.853380 -2.143714 1.086317 19 1 0 -0.891562 1.535282 1.567560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354273 0.000000 3 C 2.458235 1.461083 0.000000 4 C 2.848486 2.496846 1.459325 0.000000 5 C 2.429432 2.822776 2.503337 1.458665 0.000000 6 C 1.447980 2.437287 2.862116 2.456963 1.354195 7 H 4.604023 3.444243 2.163445 2.797021 4.232994 8 H 1.090161 2.136954 3.458416 3.937677 3.391929 9 H 2.134645 1.089251 2.183220 3.470566 3.911965 10 C 3.695627 2.459967 1.371885 2.471880 3.770133 11 C 4.214597 3.760809 2.462194 1.370620 2.456702 12 H 3.432838 3.913263 3.476037 2.182141 1.090636 13 H 2.180717 3.397271 3.948790 3.456595 2.138354 14 H 4.860944 4.632023 3.451730 2.152388 2.710548 15 O 4.782952 4.139015 2.972397 2.602347 3.612077 16 S 4.804926 3.880792 2.890598 3.232336 4.359064 17 O 6.001171 4.914479 3.925685 4.444451 5.693314 18 H 4.052197 2.705923 2.149550 3.463881 4.644772 19 H 4.925567 4.220374 2.780283 2.171459 3.457357 6 7 8 9 10 6 C 0.000000 7 H 4.934606 0.000000 8 H 2.179454 5.556083 0.000000 9 H 3.437630 3.700546 2.491507 0.000000 10 C 4.228746 1.085074 4.592890 2.664063 0.000000 11 C 3.693415 2.705913 5.303417 4.633302 2.882141 12 H 2.135029 4.939900 4.304894 5.002390 4.641238 13 H 1.087666 6.016072 2.463469 4.306830 5.314680 14 H 4.053172 3.733911 5.923863 5.576325 3.949412 15 O 4.562018 2.877604 5.784917 4.785245 2.901978 16 S 5.013859 2.522297 5.700358 4.210559 2.349960 17 O 6.347460 2.809710 6.851469 5.012176 2.943181 18 H 4.875247 1.792945 4.770973 2.453293 1.082597 19 H 4.615515 2.111414 6.008832 4.923377 2.681612 11 12 13 14 15 11 C 0.000000 12 H 2.660410 0.000000 13 H 4.591118 2.495378 0.000000 14 H 1.083778 2.463100 4.775281 0.000000 15 O 2.076428 3.948011 5.467198 2.488377 0.000000 16 S 3.101491 4.962916 5.993106 3.795098 1.454036 17 O 4.145386 6.297948 7.357801 4.847330 2.598280 18 H 3.962358 5.590303 5.935118 5.024432 3.731860 19 H 1.083950 3.719352 5.570514 1.811150 2.207249 16 17 18 19 16 S 0.000000 17 O 1.427876 0.000000 18 H 2.812493 3.060125 0.000000 19 H 2.985301 3.690374 3.710534 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 2.719477 -1.138424 -0.451559 2 6 0 1.566633 -1.555147 0.124070 3 6 0 0.585048 -0.607130 0.646101 4 6 0 0.884897 0.814946 0.514118 5 6 0 2.129575 1.198008 -0.142953 6 6 0 3.010342 0.272985 -0.592872 7 1 0 -1.246795 -0.471043 1.789048 8 1 0 3.459041 -1.847147 -0.824666 9 1 0 1.338772 -2.614488 0.235172 10 6 0 -0.630991 -1.045942 1.105190 11 6 0 -0.044053 1.764419 0.851985 12 1 0 2.326241 2.265689 -0.247203 13 1 0 3.947097 0.555186 -1.068129 14 1 0 0.064585 2.804203 0.566291 15 8 0 -1.459075 1.186642 -0.553519 16 16 0 -1.984040 -0.168378 -0.604035 17 8 0 -3.255115 -0.650864 -0.167680 18 1 0 -0.888308 -2.097333 1.124728 19 1 0 -0.868035 1.590457 1.534435 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114956 0.6908101 0.5919415 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 337.3158585460 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\wm1415\Transition States\Tutorial\Ex3\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000707 -0.000152 -0.000393 Ang= -0.09 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) = -0.372766967894E-02 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001728 -0.000002234 0.000001641 2 6 0.000003363 -0.000002987 -0.000005277 3 6 -0.000038797 -0.000001372 -0.000011190 4 6 0.000004573 0.000023055 0.000020918 5 6 0.000001543 -0.000004197 -0.000001339 6 6 -0.000001759 0.000002095 0.000000062 7 1 -0.000007760 -0.000006083 -0.000025544 8 1 -0.000000197 0.000000048 -0.000000027 9 1 -0.000000531 -0.000000013 -0.000000302 10 6 -0.000001063 0.000025401 -0.000010898 11 6 -0.000036948 -0.000001633 -0.000023659 12 1 0.000000224 -0.000000162 -0.000000139 13 1 0.000000270 0.000000148 0.000000568 14 1 0.000019516 -0.000002569 -0.000006522 15 8 0.000005493 -0.000029415 0.000029522 16 16 0.000042010 -0.000022124 0.000053044 17 8 0.000015161 0.000000806 -0.000000092 18 1 -0.000016051 0.000020936 -0.000024232 19 1 0.000012682 0.000000298 0.000003463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053044 RMS 0.000016279 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 0.000230131 RMS 0.000053903 Search for a saddle point. Step number 3 out of a maximum of 96 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 --- -0.07851 0.00543 0.00718 0.00893 0.01110 Eigenvalues --- 0.01649 0.01677 0.02171 0.02279 0.02372 Eigenvalues --- 0.02620 0.02772 0.03045 0.03259 0.04284 Eigenvalues --- 0.04938 0.06442 0.07030 0.07901 0.08456 Eigenvalues --- 0.10282 0.10716 0.10943 0.11120 0.11209 Eigenvalues --- 0.11319 0.14178 0.14839 0.15021 0.16478 Eigenvalues --- 0.19981 0.23882 0.25856 0.26249 0.26377 Eigenvalues --- 0.26675 0.27401 0.27503 0.27951 0.28058 Eigenvalues --- 0.29337 0.40496 0.41556 0.42567 0.45468 Eigenvalues --- 0.49692 0.62136 0.63811 0.67083 0.70806 Eigenvalues --- 0.87196 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.73465 -0.29211 -0.24925 0.20966 0.17049 A29 R7 D30 R9 R6 1 -0.16236 0.15118 0.14161 0.13597 -0.13365 RFO step: Lambda0=3.216268871D-07 Lambda=-5.95617542D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089554 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55921 0.00000 0.00000 -0.00004 -0.00004 2.55917 R2 2.73629 0.00001 0.00000 0.00005 0.00005 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76105 0.00000 0.00000 0.00005 0.00005 2.76109 R5 2.05839 0.00000 0.00000 0.00001 0.00001 2.05839 R6 2.75772 -0.00004 0.00000 0.00013 0.00013 2.75785 R7 2.59249 -0.00001 0.00000 -0.00009 -0.00009 2.59240 R8 2.75648 -0.00001 0.00000 0.00010 0.00010 2.75657 R9 2.59010 -0.00006 0.00000 -0.00019 -0.00019 2.58991 R10 2.55906 0.00000 0.00000 -0.00005 -0.00005 2.55901 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.05049 -0.00002 0.00000 0.00000 0.00000 2.05049 R14 2.04581 -0.00002 0.00000 -0.00001 -0.00001 2.04580 R15 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R16 3.92388 -0.00008 0.00000 0.00222 0.00222 3.92610 R17 2.04837 -0.00001 0.00000 -0.00006 -0.00006 2.04830 R18 2.74773 0.00000 0.00000 -0.00021 -0.00021 2.74752 R19 2.69829 -0.00001 0.00000 -0.00002 -0.00002 2.69827 A1 2.10879 0.00000 0.00000 -0.00001 -0.00001 2.10878 A2 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12246 -0.00001 0.00000 0.00002 0.00002 2.12248 A5 2.11846 0.00001 0.00000 0.00000 0.00000 2.11846 A6 2.04210 0.00001 0.00000 -0.00002 -0.00002 2.04208 A7 2.05097 0.00001 0.00000 0.00001 0.00001 2.05098 A8 2.10311 0.00005 0.00000 -0.00007 -0.00007 2.10303 A9 2.12244 -0.00006 0.00000 0.00006 0.00006 2.12251 A10 2.06233 0.00002 0.00000 -0.00008 -0.00008 2.06224 A11 2.11005 -0.00013 0.00000 0.00012 0.00012 2.11017 A12 2.10302 0.00011 0.00000 -0.00002 -0.00002 2.10300 A13 2.12382 -0.00002 0.00000 0.00004 0.00004 2.12386 A14 2.04206 0.00001 0.00000 -0.00004 -0.00004 2.04202 A15 2.11725 0.00001 0.00000 -0.00001 -0.00001 2.11724 A16 2.09758 0.00000 0.00000 0.00002 0.00002 2.09759 A17 2.05845 0.00000 0.00000 -0.00002 -0.00002 2.05842 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A19 2.14657 0.00001 0.00000 0.00008 0.00008 2.14666 A20 2.12629 0.00001 0.00000 0.00011 0.00011 2.12640 A21 1.94796 -0.00001 0.00000 -0.00001 -0.00001 1.94795 A22 2.13139 0.00002 0.00000 -0.00021 -0.00021 2.13118 A23 1.67323 -0.00022 0.00000 -0.00023 -0.00023 1.67301 A24 2.16426 -0.00002 0.00000 0.00019 0.00019 2.16445 A25 1.72828 0.00018 0.00000 0.00121 0.00121 1.72950 A26 1.97811 0.00001 0.00000 0.00006 0.00006 1.97817 A27 1.43385 0.00001 0.00000 -0.00120 -0.00120 1.43264 A28 2.12805 -0.00023 0.00000 0.00019 0.00019 2.12825 A29 2.24679 0.00001 0.00000 0.00023 0.00023 2.24701 D1 -0.02013 -0.00001 0.00000 -0.00007 -0.00007 -0.02020 D2 -3.14134 -0.00002 0.00000 -0.00011 -0.00011 -3.14145 D3 3.12234 0.00000 0.00000 -0.00002 -0.00002 3.12231 D4 0.00112 -0.00001 0.00000 -0.00006 -0.00006 0.00106 D5 0.00490 0.00001 0.00000 -0.00005 -0.00005 0.00485 D6 -3.13475 0.00001 0.00000 -0.00003 -0.00003 -3.13477 D7 -3.13753 0.00000 0.00000 -0.00010 -0.00010 -3.13763 D8 0.00601 0.00000 0.00000 -0.00007 -0.00007 0.00593 D9 0.00995 0.00000 0.00000 0.00020 0.00020 0.01014 D10 3.02968 -0.00004 0.00000 0.00025 0.00025 3.02993 D11 3.13201 0.00000 0.00000 0.00023 0.00023 3.13225 D12 -0.13144 -0.00003 0.00000 0.00029 0.00029 -0.13115 D13 0.01422 0.00002 0.00000 -0.00020 -0.00020 0.01402 D14 3.02270 0.00000 0.00000 -0.00008 -0.00008 3.02263 D15 -3.00409 0.00006 0.00000 -0.00024 -0.00024 -3.00433 D16 0.00440 0.00003 0.00000 -0.00012 -0.00012 0.00428 D17 2.77190 0.00004 0.00000 0.00046 0.00046 2.77236 D18 0.03377 -0.00001 0.00000 -0.00010 -0.00010 0.03368 D19 -0.49662 0.00000 0.00000 0.00051 0.00051 -0.49611 D20 3.04844 -0.00005 0.00000 -0.00005 -0.00005 3.04839 D21 -0.02963 -0.00003 0.00000 0.00009 0.00009 -0.02954 D22 3.12312 -0.00002 0.00000 0.00007 0.00007 3.12319 D23 -3.03868 0.00001 0.00000 -0.00005 -0.00005 -3.03872 D24 0.11407 0.00002 0.00000 -0.00006 -0.00006 0.11401 D25 -2.90400 0.00008 0.00000 -0.00030 -0.00030 -2.90431 D26 -1.07981 0.00016 0.00000 0.00095 0.00095 -1.07886 D27 0.39463 0.00002 0.00000 -0.00065 -0.00065 0.39399 D28 0.10139 0.00005 0.00000 -0.00018 -0.00018 0.10121 D29 1.92558 0.00013 0.00000 0.00108 0.00108 1.92666 D30 -2.88316 -0.00001 0.00000 -0.00052 -0.00052 -2.88368 D31 0.02042 0.00001 0.00000 0.00004 0.00004 0.02047 D32 -3.12320 0.00001 0.00000 0.00002 0.00002 -3.12318 D33 -3.13280 0.00000 0.00000 0.00006 0.00006 -3.13274 D34 0.00676 0.00000 0.00000 0.00004 0.00004 0.00680 D35 0.98962 -0.00001 0.00000 -0.00163 -0.00163 0.98799 D36 -3.13138 -0.00001 0.00000 -0.00163 -0.00163 -3.13301 D37 -1.16753 -0.00002 0.00000 -0.00180 -0.00180 -1.16933 D38 1.81941 -0.00001 0.00000 0.00172 0.00172 1.82114 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.005060 0.001800 NO RMS Displacement 0.000895 0.001200 YES Predicted change in Energy=-1.370016D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.736219 -1.096750 -0.474820 2 6 0 1.590818 -1.542760 0.093632 3 6 0 0.595137 -0.620729 0.635218 4 6 0 0.872334 0.808282 0.530753 5 6 0 2.110066 1.223631 -0.119904 6 6 0 3.004685 0.321588 -0.588682 7 1 0 -1.237185 -0.535964 1.782365 8 1 0 3.486339 -1.786281 -0.862530 9 1 0 1.379721 -2.607531 0.184051 10 6 0 -0.613084 -1.087664 1.087014 11 6 0 -0.070860 1.736219 0.888028 12 1 0 2.289789 2.296112 -0.203429 13 1 0 3.936299 0.627745 -1.059201 14 1 0 0.021416 2.782957 0.622698 15 8 0 -1.479822 1.161870 -0.526674 16 16 0 -1.981697 -0.200533 -0.603296 17 8 0 -3.244009 -0.713210 -0.176064 18 1 0 -0.853811 -2.143152 1.086244 19 1 0 -0.891462 1.536108 1.567324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.458254 1.461108 0.000000 4 C 2.848577 2.496936 1.459392 0.000000 5 C 2.429444 2.822788 2.503374 1.458715 0.000000 6 C 1.448005 2.437286 2.862135 2.457016 1.354171 7 H 4.604052 3.444278 2.163453 2.797069 4.233070 8 H 1.090162 2.136948 3.458441 3.937768 3.391930 9 H 2.134633 1.089255 2.183233 3.470652 3.911981 10 C 3.695570 2.459899 1.371840 2.471943 3.770183 11 C 4.214589 3.760843 2.462249 1.370520 2.456646 12 H 3.432851 3.913278 3.476081 2.182165 1.090639 13 H 2.180729 3.397263 3.948812 3.456651 2.138338 14 H 4.860743 4.631928 3.451723 2.152174 2.710242 15 O 4.783205 4.138675 2.972055 2.603039 3.613387 16 S 4.804003 3.879451 2.889733 3.232533 4.359408 17 O 5.999957 4.912885 3.925019 4.445088 5.693911 18 H 4.052183 2.705912 2.149568 3.463972 4.644844 19 H 4.925684 4.220534 2.780422 2.171448 3.457391 6 7 8 9 10 6 C 0.000000 7 H 4.934644 0.000000 8 H 2.179471 5.556117 0.000000 9 H 3.437639 3.700566 2.491511 0.000000 10 C 4.228735 1.085075 4.592827 2.663946 0.000000 11 C 3.693350 2.706097 5.303407 4.633350 2.882346 12 H 2.135004 4.939998 4.304890 5.002408 4.641321 13 H 1.087670 6.016116 2.463466 4.306830 5.314674 14 H 4.052860 3.734185 5.923641 5.576268 3.949669 15 O 4.562973 2.876313 5.785080 4.784402 2.900971 16 S 5.013664 2.521545 5.699230 4.208644 2.348883 17 O 6.347223 2.809662 6.849840 5.009692 2.942338 18 H 4.875275 1.792934 4.770951 2.453215 1.082591 19 H 4.615559 2.111693 6.008960 4.923562 2.681860 11 12 13 14 15 11 C 0.000000 12 H 2.660343 0.000000 13 H 4.591051 2.495354 0.000000 14 H 1.083778 2.462726 4.774938 0.000000 15 O 2.077603 3.949805 5.468386 2.490521 0.000000 16 S 3.102637 4.963742 5.993044 3.796938 1.453924 17 O 4.147393 6.299182 7.357644 4.850176 2.598310 18 H 3.962552 5.590397 5.935146 5.024683 3.730491 19 H 1.083916 3.719346 5.570551 1.811159 2.207046 16 17 18 19 16 S 0.000000 17 O 1.427864 0.000000 18 H 2.810772 3.057973 0.000000 19 H 2.985989 3.692332 3.710769 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 2.718527 -1.139837 -0.450980 2 6 0 1.565347 -1.555322 0.124827 3 6 0 0.584521 -0.606245 0.646432 4 6 0 0.885419 0.815597 0.513585 5 6 0 2.130491 1.197250 -0.143672 6 6 0 3.010528 0.271290 -0.593019 7 1 0 -1.247274 -0.468128 1.789228 8 1 0 3.457520 -1.849337 -0.823743 9 1 0 1.336577 -2.614423 0.236386 10 6 0 -0.631701 -1.043961 1.105946 11 6 0 -0.042647 1.765997 0.850867 12 1 0 2.328012 2.264716 -0.248534 13 1 0 3.947541 0.552475 -1.068380 14 1 0 0.067191 2.805509 0.564640 15 8 0 -1.459525 1.186610 -0.553840 16 16 0 -1.983792 -0.168585 -0.603680 17 8 0 -3.254830 -0.651629 -0.167875 18 1 0 -0.889853 -2.095129 1.126107 19 1 0 -0.867114 1.593197 1.532973 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111936 0.6908973 0.5919614 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 337.3164564967 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\wm1415\Transition States\Tutorial\Ex3\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000397 -0.000004 0.000147 Ang= 0.05 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) = -0.372776263077E-02 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000130 0.000001157 -0.000002621 2 6 -0.000001990 0.000000609 0.000001023 3 6 0.000008418 0.000002090 -0.000005823 4 6 0.000009204 -0.000008990 0.000010527 5 6 -0.000001661 0.000000750 -0.000000665 6 6 0.000000485 -0.000001376 -0.000000308 7 1 0.000003870 -0.000000402 0.000007977 8 1 0.000000176 0.000000096 0.000000150 9 1 0.000001202 -0.000000091 0.000002587 10 6 -0.000005002 -0.000003056 0.000001129 11 6 0.000003475 0.000009507 0.000015624 12 1 0.000000168 0.000000049 0.000000989 13 1 0.000000204 -0.000000164 0.000000205 14 1 -0.000009822 -0.000001038 -0.000013695 15 8 0.000004872 0.000007622 -0.000006931 16 16 -0.000015929 0.000000951 -0.000017235 17 8 -0.000001867 -0.000001105 0.000004290 18 1 0.000001715 -0.000003676 0.000000102 19 1 0.000002353 -0.000002933 0.000002675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017235 RMS 0.000005778 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 0.000050838 RMS 0.000010695 Search for a saddle point. Step number 4 out of a maximum of 96 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 --- -0.08391 0.00636 0.00728 0.00888 0.01111 Eigenvalues --- 0.01656 0.01895 0.02224 0.02277 0.02392 Eigenvalues --- 0.02567 0.02777 0.03045 0.03264 0.04277 Eigenvalues --- 0.04939 0.06440 0.07032 0.07904 0.08459 Eigenvalues --- 0.10283 0.10717 0.10943 0.11125 0.11209 Eigenvalues --- 0.11342 0.14178 0.14839 0.15021 0.16478 Eigenvalues --- 0.19987 0.23942 0.25869 0.26249 0.26378 Eigenvalues --- 0.26681 0.27403 0.27503 0.27952 0.28058 Eigenvalues --- 0.29383 0.40497 0.41556 0.42585 0.45469 Eigenvalues --- 0.49697 0.62169 0.63811 0.67083 0.70809 Eigenvalues --- 0.87284 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.73880 -0.28662 -0.24256 0.20826 0.17253 A29 R7 D30 R9 R6 1 -0.15982 0.15034 0.14134 0.13459 -0.13296 RFO step: Lambda0=9.594117965D-09 Lambda=-4.93820171D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025489 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 -0.00001 -0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00000 0.00000 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75785 0.00001 0.00000 -0.00001 -0.00001 2.75784 R7 2.59240 0.00000 0.00000 0.00001 0.00001 2.59242 R8 2.75657 0.00000 0.00000 -0.00001 -0.00001 2.75656 R9 2.58991 0.00002 0.00000 0.00003 0.00003 2.58994 R10 2.55901 0.00000 0.00000 0.00000 0.00000 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R14 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92610 0.00002 0.00000 -0.00020 -0.00020 3.92590 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.74752 0.00001 0.00000 0.00002 0.00002 2.74754 R19 2.69827 0.00000 0.00000 0.00001 0.00001 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00001 0.00001 2.12248 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 -0.00001 -0.00001 2.05098 A8 2.10303 -0.00001 0.00000 -0.00001 -0.00001 2.10303 A9 2.12251 0.00001 0.00000 0.00001 0.00001 2.12252 A10 2.06224 0.00000 0.00000 0.00001 0.00001 2.06225 A11 2.11017 0.00002 0.00000 -0.00001 -0.00001 2.11015 A12 2.10300 -0.00002 0.00000 -0.00002 -0.00002 2.10299 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14666 0.00000 0.00000 -0.00003 -0.00003 2.14663 A20 2.12640 0.00000 0.00000 -0.00003 -0.00003 2.12637 A21 1.94795 0.00000 0.00000 0.00002 0.00002 1.94797 A22 2.13118 0.00000 0.00000 0.00003 0.00003 2.13121 A23 1.67301 0.00004 0.00000 0.00004 0.00004 1.67304 A24 2.16445 0.00000 0.00000 -0.00007 -0.00007 2.16438 A25 1.72950 -0.00004 0.00000 -0.00053 -0.00053 1.72897 A26 1.97817 0.00000 0.00000 0.00006 0.00006 1.97823 A27 1.43264 0.00000 0.00000 0.00030 0.00030 1.43294 A28 2.12825 0.00005 0.00000 0.00000 0.00000 2.12824 A29 2.24701 0.00000 0.00000 -0.00006 -0.00006 2.24695 D1 -0.02020 0.00000 0.00000 0.00007 0.00007 -0.02013 D2 -3.14145 0.00000 0.00000 0.00012 0.00012 -3.14134 D3 3.12231 0.00000 0.00000 0.00002 0.00002 3.12234 D4 0.00106 0.00000 0.00000 0.00007 0.00007 0.00113 D5 0.00485 0.00000 0.00000 0.00000 0.00000 0.00485 D6 -3.13477 0.00000 0.00000 -0.00003 -0.00003 -3.13480 D7 -3.13763 0.00000 0.00000 0.00005 0.00005 -3.13759 D8 0.00593 0.00000 0.00000 0.00001 0.00001 0.00595 D9 0.01014 0.00000 0.00000 -0.00011 -0.00011 0.01004 D10 3.02993 0.00001 0.00000 -0.00013 -0.00013 3.02980 D11 3.13225 0.00000 0.00000 -0.00015 -0.00015 3.13210 D12 -0.13115 0.00000 0.00000 -0.00017 -0.00017 -0.13132 D13 0.01402 0.00000 0.00000 0.00007 0.00007 0.01409 D14 3.02263 0.00000 0.00000 -0.00013 -0.00013 3.02250 D15 -3.00433 -0.00001 0.00000 0.00010 0.00010 -3.00423 D16 0.00428 -0.00001 0.00000 -0.00011 -0.00011 0.00418 D17 2.77236 -0.00001 0.00000 -0.00017 -0.00017 2.77219 D18 0.03368 0.00000 0.00000 -0.00008 -0.00008 0.03360 D19 -0.49611 0.00000 0.00000 -0.00019 -0.00019 -0.49630 D20 3.04839 0.00000 0.00000 -0.00010 -0.00010 3.04829 D21 -0.02954 0.00000 0.00000 -0.00001 -0.00001 -0.02955 D22 3.12319 0.00000 0.00000 0.00002 0.00002 3.12321 D23 -3.03872 0.00000 0.00000 0.00020 0.00020 -3.03853 D24 0.11401 0.00000 0.00000 0.00022 0.00022 0.11423 D25 -2.90431 0.00000 0.00000 0.00056 0.00056 -2.90375 D26 -1.07886 -0.00003 0.00000 -0.00005 -0.00005 -1.07890 D27 0.39399 0.00000 0.00000 0.00034 0.00034 0.39432 D28 0.10121 0.00000 0.00000 0.00035 0.00035 0.10156 D29 1.92666 -0.00002 0.00000 -0.00025 -0.00025 1.92640 D30 -2.88368 0.00000 0.00000 0.00013 0.00013 -2.88355 D31 0.02047 0.00000 0.00000 -0.00003 -0.00003 0.02043 D32 -3.12318 0.00000 0.00000 0.00000 0.00000 -3.12318 D33 -3.13274 0.00000 0.00000 -0.00006 -0.00006 -3.13280 D34 0.00680 0.00000 0.00000 -0.00003 -0.00003 0.00677 D35 0.98799 0.00000 0.00000 0.00051 0.00051 0.98851 D36 -3.13301 0.00000 0.00000 0.00044 0.00044 -3.13257 D37 -1.16933 0.00001 0.00000 0.00058 0.00058 -1.16876 D38 1.82114 -0.00001 0.00000 -0.00077 -0.00077 1.82037 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001216 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-1.989394D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0776 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8245 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6459 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6091 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0025 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5126 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4949 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6108 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1579 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9037 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4933 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6884 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9993 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1833 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9391 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9944 -DE/DX = 0.0 ! ! A20 A(3,10,18) 121.8337 -DE/DX = 0.0 ! ! A21 A(7,10,18) 111.6093 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1077 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8562 -DE/DX = 0.0 ! ! A24 A(4,11,19) 124.0137 -DE/DX = 0.0 ! ! A25 A(14,11,15) 99.0929 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3407 -DE/DX = 0.0 ! ! A27 A(15,11,19) 82.0843 -DE/DX = 0.0 ! ! A28 A(11,15,16) 121.9396 -DE/DX = 0.0001 ! ! A29 A(15,16,17) 128.7443 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1573 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9921 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8954 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0606 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2777 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6093 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7731 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.34 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5811 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.6023 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4646 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5143 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8031 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1838 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1354 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2454 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8445 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) 1.9295 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.425 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 174.66 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6927 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9454 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.1059 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5321 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4044 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -61.8139 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 22.5739 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.7987 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 110.3893 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -165.2229 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1726 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.945 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4928 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3895 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 56.6078 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) -179.508 -DE/DX = 0.0 ! ! D37 D(19,11,15,16) -66.9979 -DE/DX = 0.0 ! ! D38 D(11,15,16,17) 104.3434 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.736219 -1.096750 -0.474820 2 6 0 1.590818 -1.542760 0.093632 3 6 0 0.595137 -0.620729 0.635218 4 6 0 0.872334 0.808282 0.530753 5 6 0 2.110066 1.223631 -0.119904 6 6 0 3.004685 0.321588 -0.588682 7 1 0 -1.237185 -0.535964 1.782365 8 1 0 3.486339 -1.786281 -0.862530 9 1 0 1.379721 -2.607531 0.184051 10 6 0 -0.613084 -1.087664 1.087014 11 6 0 -0.070860 1.736219 0.888028 12 1 0 2.289789 2.296112 -0.203429 13 1 0 3.936299 0.627745 -1.059201 14 1 0 0.021416 2.782957 0.622698 15 8 0 -1.479822 1.161870 -0.526674 16 16 0 -1.981697 -0.200533 -0.603296 17 8 0 -3.244009 -0.713210 -0.176064 18 1 0 -0.853811 -2.143152 1.086244 19 1 0 -0.891462 1.536108 1.567324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.458254 1.461108 0.000000 4 C 2.848577 2.496936 1.459392 0.000000 5 C 2.429444 2.822788 2.503374 1.458715 0.000000 6 C 1.448005 2.437286 2.862135 2.457016 1.354171 7 H 4.604052 3.444278 2.163453 2.797069 4.233070 8 H 1.090162 2.136948 3.458441 3.937768 3.391930 9 H 2.134633 1.089255 2.183233 3.470652 3.911981 10 C 3.695570 2.459899 1.371840 2.471943 3.770183 11 C 4.214589 3.760843 2.462249 1.370520 2.456646 12 H 3.432851 3.913278 3.476081 2.182165 1.090639 13 H 2.180729 3.397263 3.948812 3.456651 2.138338 14 H 4.860743 4.631928 3.451723 2.152174 2.710242 15 O 4.783205 4.138675 2.972055 2.603039 3.613387 16 S 4.804003 3.879451 2.889733 3.232533 4.359408 17 O 5.999957 4.912885 3.925019 4.445088 5.693911 18 H 4.052183 2.705912 2.149568 3.463972 4.644844 19 H 4.925684 4.220534 2.780422 2.171448 3.457391 6 7 8 9 10 6 C 0.000000 7 H 4.934644 0.000000 8 H 2.179471 5.556117 0.000000 9 H 3.437639 3.700566 2.491511 0.000000 10 C 4.228735 1.085075 4.592827 2.663946 0.000000 11 C 3.693350 2.706097 5.303407 4.633350 2.882346 12 H 2.135004 4.939998 4.304890 5.002408 4.641321 13 H 1.087670 6.016116 2.463466 4.306830 5.314674 14 H 4.052860 3.734185 5.923641 5.576268 3.949669 15 O 4.562973 2.876313 5.785080 4.784402 2.900971 16 S 5.013664 2.521545 5.699230 4.208644 2.348883 17 O 6.347223 2.809662 6.849840 5.009692 2.942338 18 H 4.875275 1.792934 4.770951 2.453215 1.082591 19 H 4.615559 2.111693 6.008960 4.923562 2.681860 11 12 13 14 15 11 C 0.000000 12 H 2.660343 0.000000 13 H 4.591051 2.495354 0.000000 14 H 1.083778 2.462726 4.774938 0.000000 15 O 2.077603 3.949805 5.468386 2.490521 0.000000 16 S 3.102637 4.963742 5.993044 3.796938 1.453924 17 O 4.147393 6.299182 7.357644 4.850176 2.598310 18 H 3.962552 5.590397 5.935146 5.024683 3.730491 19 H 1.083916 3.719346 5.570551 1.811159 2.207046 16 17 18 19 16 S 0.000000 17 O 1.427864 0.000000 18 H 2.810772 3.057973 0.000000 19 H 2.985989 3.692332 3.710769 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 2.718527 -1.139837 -0.450980 2 6 0 1.565347 -1.555322 0.124827 3 6 0 0.584521 -0.606245 0.646432 4 6 0 0.885419 0.815597 0.513585 5 6 0 2.130491 1.197250 -0.143672 6 6 0 3.010528 0.271290 -0.593019 7 1 0 -1.247274 -0.468128 1.789228 8 1 0 3.457520 -1.849337 -0.823743 9 1 0 1.336577 -2.614423 0.236386 10 6 0 -0.631701 -1.043961 1.105946 11 6 0 -0.042647 1.765997 0.850867 12 1 0 2.328012 2.264716 -0.248534 13 1 0 3.947541 0.552475 -1.068380 14 1 0 0.067191 2.805509 0.564640 15 8 0 -1.459525 1.186610 -0.553840 16 16 0 -1.983792 -0.168585 -0.603680 17 8 0 -3.254830 -0.651629 -0.167875 18 1 0 -0.889853 -2.095129 1.126107 19 1 0 -0.867114 1.593197 1.532973 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111936 0.6908973 0.5919614 ********************************************************************** 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 -- -1.16873 -1.10168 -1.08056 -1.01846 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84891 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63687 -0.61354 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53153 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48167 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38040 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01311 0.02282 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10093 0.13863 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21235 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23444 0.27924 0.28864 Alpha virt. eigenvalues -- 0.29453 0.29988 0.33109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055104 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259789 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795517 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142518 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069792 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221131 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.821418 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858725 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839412 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543412 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089191 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856674 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852254 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638828 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801852 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633181 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823300 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852391 Mulliken charges: 1 1 C -0.055104 2 C -0.259789 3 C 0.204483 4 C -0.142518 5 C -0.069792 6 C -0.221131 7 H 0.178582 8 H 0.141275 9 H 0.160588 10 C -0.543412 11 C -0.089191 12 H 0.143326 13 H 0.154487 14 H 0.147746 15 O -0.638828 16 S 1.198148 17 O -0.633181 18 H 0.176700 19 H 0.147609 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086171 2 C -0.099201 3 C 0.204483 4 C -0.142518 5 C 0.073534 6 C -0.066644 10 C -0.188130 11 C 0.206165 15 O -0.638828 16 S 1.198148 17 O -0.633181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8214 Y= 0.5587 Z= -0.3792 Tot= 2.9011 N-N= 3.373164564967D+02 E-N=-6.031495008177D+02 KE=-3.430475704073D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RPM6|ZDO|C8H8O2S1|WM1415|11-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,2.7362188791,-1.0967495774,-0. 4748196034|C,1.5908177946,-1.542759506,0.0936318673|C,0.5951366618,-0. 6207291785,0.6352184007|C,0.8723335011,0.8082821511,0.5307528049|C,2.1 10065576,1.2236308453,-0.119904078|C,3.0046847811,0.3215875858,-0.5886 823774|H,-1.2371845426,-0.5359638127,1.7823647057|H,3.4863392413,-1.78 62809731,-0.862529533|H,1.3797206658,-2.6075310993,0.1840512162|C,-0.6 130837619,-1.0876640594,1.0870143188|C,-0.0708600745,1.7362187387,0.88 80284452|H,2.2897892962,2.2961124225,-0.2034290789|H,3.9362994785,0.62 77449764,-1.0592013527|H,0.0214160167,2.7829566997,0.6226980825|O,-1.4 798217406,1.1618704323,-0.5266744172|S,-1.9816972302,-0.2005333061,-0. 6032962006|O,-3.2440092181,-0.7132101793,-0.1760636477|H,-0.8538107101 ,-2.1431516451,1.0862436472|H,-0.891461964,1.5361083051,1.5673242302|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=6.347e-009|RMSF= 5.778e-006|Dipole=1.1060348,0.2411132,-0.1458149|PG=C01 [X(C8H8O2S1)]| |@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 17:08:07 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Tutorial\Ex3\TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7362188791,-1.0967495774,-0.4748196034 C,0,1.5908177946,-1.542759506,0.0936318673 C,0,0.5951366618,-0.6207291785,0.6352184007 C,0,0.8723335011,0.8082821511,0.5307528049 C,0,2.110065576,1.2236308453,-0.119904078 C,0,3.0046847811,0.3215875858,-0.5886823774 H,0,-1.2371845426,-0.5359638127,1.7823647057 H,0,3.4863392413,-1.7862809731,-0.862529533 H,0,1.3797206658,-2.6075310993,0.1840512162 C,0,-0.6130837619,-1.0876640594,1.0870143188 C,0,-0.0708600745,1.7362187387,0.8880284452 H,0,2.2897892962,2.2961124225,-0.2034290789 H,0,3.9362994785,0.6277449764,-1.0592013527 H,0,0.0214160167,2.7829566997,0.6226980825 O,0,-1.4798217406,1.1618704323,-0.5266744172 S,0,-1.9816972302,-0.2005333061,-0.6032962006 O,0,-3.2440092181,-0.7132101793,-0.1760636477 H,0,-0.8538107101,-2.1431516451,1.0862436472 H,0,-0.891461964,1.5361083051,1.5673242302 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0776 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8245 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5296 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6459 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6091 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3787 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0025 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5126 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4949 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6108 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1579 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9037 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4933 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6884 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9993 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1833 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9391 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8776 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.9944 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 121.8337 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 111.6093 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1077 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 95.8562 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 124.0137 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 99.0929 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.3407 calculate D2E/DX2 analytically ! ! A27 A(15,11,19) 82.0843 calculate D2E/DX2 analytically ! ! A28 A(11,15,16) 121.9396 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 128.7443 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1573 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9921 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8954 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0606 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2777 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6093 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7731 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.34 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5811 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.6023 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4646 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.5143 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8031 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1838 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1354 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2454 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.8445 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) 1.9295 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -28.425 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 174.66 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6927 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.9454 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.1059 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.5321 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.4044 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -61.8139 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 22.5739 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.7987 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 110.3893 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -165.2229 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1726 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.945 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4928 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3895 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) 56.6078 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) -179.508 calculate D2E/DX2 analytically ! ! D37 D(19,11,15,16) -66.9979 calculate D2E/DX2 analytically ! ! D38 D(11,15,16,17) 104.3434 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 2.736219 -1.096750 -0.474820 2 6 0 1.590818 -1.542760 0.093632 3 6 0 0.595137 -0.620729 0.635218 4 6 0 0.872334 0.808282 0.530753 5 6 0 2.110066 1.223631 -0.119904 6 6 0 3.004685 0.321588 -0.588682 7 1 0 -1.237185 -0.535964 1.782365 8 1 0 3.486339 -1.786281 -0.862530 9 1 0 1.379721 -2.607531 0.184051 10 6 0 -0.613084 -1.087664 1.087014 11 6 0 -0.070860 1.736219 0.888028 12 1 0 2.289789 2.296112 -0.203429 13 1 0 3.936299 0.627745 -1.059201 14 1 0 0.021416 2.782957 0.622698 15 8 0 -1.479822 1.161870 -0.526674 16 16 0 -1.981697 -0.200533 -0.603296 17 8 0 -3.244009 -0.713210 -0.176064 18 1 0 -0.853811 -2.143152 1.086244 19 1 0 -0.891462 1.536108 1.567324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.458254 1.461108 0.000000 4 C 2.848577 2.496936 1.459392 0.000000 5 C 2.429444 2.822788 2.503374 1.458715 0.000000 6 C 1.448005 2.437286 2.862135 2.457016 1.354171 7 H 4.604052 3.444278 2.163453 2.797069 4.233070 8 H 1.090162 2.136948 3.458441 3.937768 3.391930 9 H 2.134633 1.089255 2.183233 3.470652 3.911981 10 C 3.695570 2.459899 1.371840 2.471943 3.770183 11 C 4.214589 3.760843 2.462249 1.370520 2.456646 12 H 3.432851 3.913278 3.476081 2.182165 1.090639 13 H 2.180729 3.397263 3.948812 3.456651 2.138338 14 H 4.860743 4.631928 3.451723 2.152174 2.710242 15 O 4.783205 4.138675 2.972055 2.603039 3.613387 16 S 4.804003 3.879451 2.889733 3.232533 4.359408 17 O 5.999957 4.912885 3.925019 4.445088 5.693911 18 H 4.052183 2.705912 2.149568 3.463972 4.644844 19 H 4.925684 4.220534 2.780422 2.171448 3.457391 6 7 8 9 10 6 C 0.000000 7 H 4.934644 0.000000 8 H 2.179471 5.556117 0.000000 9 H 3.437639 3.700566 2.491511 0.000000 10 C 4.228735 1.085075 4.592827 2.663946 0.000000 11 C 3.693350 2.706097 5.303407 4.633350 2.882346 12 H 2.135004 4.939998 4.304890 5.002408 4.641321 13 H 1.087670 6.016116 2.463466 4.306830 5.314674 14 H 4.052860 3.734185 5.923641 5.576268 3.949669 15 O 4.562973 2.876313 5.785080 4.784402 2.900971 16 S 5.013664 2.521545 5.699230 4.208644 2.348883 17 O 6.347223 2.809662 6.849840 5.009692 2.942338 18 H 4.875275 1.792934 4.770951 2.453215 1.082591 19 H 4.615559 2.111693 6.008960 4.923562 2.681860 11 12 13 14 15 11 C 0.000000 12 H 2.660343 0.000000 13 H 4.591051 2.495354 0.000000 14 H 1.083778 2.462726 4.774938 0.000000 15 O 2.077603 3.949805 5.468386 2.490521 0.000000 16 S 3.102637 4.963742 5.993044 3.796938 1.453924 17 O 4.147393 6.299182 7.357644 4.850176 2.598310 18 H 3.962552 5.590397 5.935146 5.024683 3.730491 19 H 1.083916 3.719346 5.570551 1.811159 2.207046 16 17 18 19 16 S 0.000000 17 O 1.427864 0.000000 18 H 2.810772 3.057973 0.000000 19 H 2.985989 3.692332 3.710769 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 2.718527 -1.139837 -0.450980 2 6 0 1.565347 -1.555322 0.124827 3 6 0 0.584521 -0.606245 0.646432 4 6 0 0.885419 0.815597 0.513585 5 6 0 2.130491 1.197250 -0.143672 6 6 0 3.010528 0.271290 -0.593019 7 1 0 -1.247274 -0.468128 1.789228 8 1 0 3.457520 -1.849337 -0.823743 9 1 0 1.336577 -2.614423 0.236386 10 6 0 -0.631701 -1.043961 1.105946 11 6 0 -0.042647 1.765997 0.850867 12 1 0 2.328012 2.264716 -0.248534 13 1 0 3.947541 0.552475 -1.068380 14 1 0 0.067191 2.805509 0.564640 15 8 0 -1.459525 1.186610 -0.553840 16 16 0 -1.983792 -0.168585 -0.603680 17 8 0 -3.254830 -0.651629 -0.167875 18 1 0 -0.889853 -2.095129 1.126107 19 1 0 -0.867114 1.593197 1.532973 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111936 0.6908973 0.5919614 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 337.3164564967 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\wm1415\Transition States\Tutorial\Ex3\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) = -0.372776262708E-02 A.U. after 2 cycles NFock= 1 Conv=0.87D-09 -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 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=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.97D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.13 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 -- -1.16873 -1.10168 -1.08056 -1.01846 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84891 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63687 -0.61354 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53153 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48167 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38040 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01311 0.02282 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10093 0.13863 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21235 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23444 0.27924 0.28864 Alpha virt. eigenvalues -- 0.29453 0.29988 0.33109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055104 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259789 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795517 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142518 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069792 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221131 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.821418 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858725 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839412 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543412 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089191 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856674 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852254 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638828 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801852 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633181 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823300 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852391 Mulliken charges: 1 1 C -0.055104 2 C -0.259789 3 C 0.204483 4 C -0.142518 5 C -0.069792 6 C -0.221131 7 H 0.178582 8 H 0.141275 9 H 0.160588 10 C -0.543412 11 C -0.089191 12 H 0.143326 13 H 0.154487 14 H 0.147746 15 O -0.638828 16 S 1.198148 17 O -0.633181 18 H 0.176700 19 H 0.147609 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086171 2 C -0.099201 3 C 0.204483 4 C -0.142518 5 C 0.073534 6 C -0.066644 10 C -0.188130 11 C 0.206165 15 O -0.638828 16 S 1.198148 17 O -0.633181 APT charges: 1 1 C 0.118566 2 C -0.407785 3 C 0.488801 4 C -0.430029 5 C 0.039136 6 C -0.438936 7 H 0.186829 8 H 0.172902 9 H 0.183924 10 C -0.885533 11 C 0.039278 12 H 0.161262 13 H 0.201002 14 H 0.185733 15 O -0.536341 16 S 1.399887 17 O -0.835894 18 H 0.227741 19 H 0.129440 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291468 2 C -0.223861 3 C 0.488801 4 C -0.430029 5 C 0.200398 6 C -0.237933 10 C -0.470964 11 C 0.354452 15 O -0.536341 16 S 1.399887 17 O -0.835894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8214 Y= 0.5587 Z= -0.3792 Tot= 2.9011 N-N= 3.373164564967D+02 E-N=-6.031495008083D+02 KE=-3.430475704149D+01 Exact polarizability: 159.955 11.127 117.263 -17.455 0.060 47.186 Approx polarizability: 127.247 14.939 106.609 -18.811 -1.835 37.923 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 --- -351.5199 -2.2625 -1.5183 -0.5741 0.0344 0.3554 Low frequencies --- 0.7685 66.0917 95.9943 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2801398 37.4088005 41.2812245 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 -- -351.5198 66.0917 95.9943 Red. masses -- 7.2483 7.5110 5.8502 Frc consts -- 0.5277 0.0193 0.0318 IR Inten -- 33.3264 3.0369 0.9157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 2 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 5 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 6 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 7 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 8 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 9 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 10 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 11 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 12 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 13 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 14 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 15 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 16 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 17 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 18 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.05 -0.07 -0.18 19 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 4 5 6 A A A Frequencies -- 107.7779 158.3374 218.2818 Red. masses -- 4.9985 13.1324 5.5499 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9423 6.9599 38.8200 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 2 6 0.13 -0.02 0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 3 6 0.03 -0.08 0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 4 6 -0.06 -0.06 0.06 0.11 0.03 0.01 0.09 0.09 0.07 5 6 -0.17 0.01 -0.11 0.11 0.04 0.02 0.06 0.03 -0.03 6 6 -0.14 0.07 -0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 7 1 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 8 1 0.11 0.09 0.08 0.00 0.04 -0.16 -0.01 -0.05 0.16 9 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.03 0.06 0.21 10 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 11 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 12 1 -0.29 0.02 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 13 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 14 1 -0.11 -0.08 0.17 0.04 0.01 -0.14 0.22 0.13 0.33 15 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 16 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 17 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 18 1 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.17 0.13 -0.37 19 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 7 8 9 A A A Frequencies -- 239.2761 291.7538 304.0099 Red. masses -- 3.7027 10.5595 10.8669 Frc consts -- 0.1249 0.5296 0.5917 IR Inten -- 8.2754 42.1674 109.5345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 -0.03 -0.01 -0.06 -0.01 0.02 0.01 2 6 0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 0.02 -0.05 3 6 0.09 0.00 0.13 0.05 0.02 0.06 0.01 0.03 0.03 4 6 0.08 -0.01 0.12 0.01 0.02 -0.06 0.04 0.01 -0.02 5 6 0.12 -0.01 0.19 0.03 0.00 -0.01 -0.01 0.03 -0.07 6 6 -0.03 -0.01 -0.12 0.05 -0.02 0.06 0.04 0.02 0.04 7 1 -0.06 -0.04 -0.11 0.02 0.23 -0.03 0.02 0.30 -0.02 8 1 -0.13 -0.01 -0.33 -0.10 -0.02 -0.19 -0.02 0.02 0.00 9 1 0.22 0.00 0.38 -0.04 0.00 -0.04 -0.10 0.03 -0.16 10 6 0.00 0.00 -0.08 0.09 0.06 0.19 0.05 0.12 0.18 11 6 -0.03 -0.02 -0.14 -0.07 -0.05 -0.06 -0.05 -0.07 0.01 12 1 0.24 -0.01 0.42 0.07 0.00 0.03 -0.05 0.03 -0.16 13 1 -0.10 0.00 -0.25 0.12 -0.03 0.18 0.08 0.00 0.11 14 1 -0.06 -0.05 -0.28 -0.23 -0.06 -0.18 -0.19 -0.07 -0.04 15 8 -0.05 0.03 -0.01 -0.27 0.00 0.39 0.46 -0.19 0.20 16 16 -0.08 0.04 -0.04 0.08 -0.16 -0.29 -0.25 0.13 -0.21 17 8 -0.02 -0.06 0.02 0.00 0.31 0.11 0.01 -0.22 0.09 18 1 0.00 0.00 -0.16 0.11 0.08 0.43 -0.03 0.15 0.34 19 1 -0.06 0.05 -0.14 0.05 -0.10 0.09 0.14 -0.14 0.24 10 11 12 A A A Frequencies -- 348.0260 419.6469 436.5400 Red. masses -- 2.7379 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2897 IR Inten -- 15.6331 4.4557 8.3264 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 0.03 -0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 0.05 -0.01 -0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 0.07 0.15 5 6 0.04 0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.12 7 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 8 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 9 1 0.04 -0.03 0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 10 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 11 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 12 1 0.05 0.01 0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 13 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 14 1 -0.29 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 15 8 -0.05 0.04 -0.09 0.01 0.00 -0.03 -0.02 0.01 0.00 16 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 17 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 19 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.07 -0.06 13 14 15 A A A Frequencies -- 448.2523 489.3919 558.2141 Red. masses -- 2.8238 4.8021 6.7800 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.5991 0.5126 1.3802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.02 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 8 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 9 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 10 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 11 6 0.03 -0.03 -0.02 -0.07 0.20 0.04 -0.12 0.08 0.09 12 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 13 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 14 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 15 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 16 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 17 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 19 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 16 17 18 A A A Frequencies -- 707.5420 712.6812 747.5230 Red. masses -- 1.4185 1.7322 1.1258 Frc consts -- 0.4184 0.5184 0.3706 IR Inten -- 21.3879 0.6861 7.5407 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 -0.01 2 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 3 6 -0.05 0.01 -0.09 0.07 -0.01 0.16 0.03 0.00 0.05 4 6 0.05 0.01 0.11 -0.07 0.00 -0.14 -0.02 -0.01 -0.05 5 6 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 6 6 0.03 0.00 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.02 0.03 -0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 8 1 -0.09 -0.01 -0.14 -0.06 0.01 -0.12 0.05 0.00 0.09 9 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 10 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 11 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 12 1 -0.17 0.00 -0.37 0.04 0.00 0.09 0.05 0.00 0.10 13 1 -0.03 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 14 1 0.31 0.08 0.43 0.23 0.11 0.45 0.15 0.05 0.24 15 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 -0.02 0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 19 1 -0.41 -0.08 -0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 19 20 21 A A A Frequencies -- 813.7996 822.3777 855.4533 Red. masses -- 1.2855 5.2304 2.8850 Frc consts -- 0.5016 2.0841 1.2439 IR Inten -- 51.7203 5.3831 28.5672 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 6 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 7 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 8 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 9 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 10 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 11 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 12 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 13 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 14 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 15 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 16 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 18 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 19 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 22 23 24 A A A Frequencies -- 893.3810 897.8480 945.4644 Red. masses -- 4.4480 1.6017 1.5384 Frc consts -- 2.0916 0.7607 0.8102 IR Inten -- 84.3002 16.4418 6.3032 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 2 6 0.06 -0.12 0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 3 6 -0.02 -0.05 0.00 0.04 -0.01 0.08 0.03 -0.02 0.02 4 6 0.04 0.06 0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 5 6 0.06 0.09 -0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 6 6 0.01 0.00 -0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 7 1 0.14 -0.12 0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 8 1 0.08 0.06 -0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 9 1 -0.03 -0.13 -0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 10 6 -0.10 -0.07 0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 11 6 -0.06 0.11 0.02 0.00 0.03 0.00 0.06 0.04 -0.06 12 1 0.25 0.07 0.09 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 13 1 0.21 -0.10 0.26 -0.16 0.01 -0.32 -0.01 0.03 0.11 14 1 0.05 0.17 0.30 -0.03 0.06 0.10 -0.23 0.12 0.20 15 8 0.10 0.29 -0.03 0.02 0.05 -0.01 0.01 0.02 0.00 16 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 17 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 18 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 19 1 0.05 0.10 0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 25 26 27 A A A Frequencies -- 955.6298 962.5786 985.6934 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8310 0.8256 0.9627 IR Inten -- 3.0078 1.4708 3.7767 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 8 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 9 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 10 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 11 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 0.21 0.06 0.16 0.23 -0.03 0.55 0.13 -0.01 0.27 13 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 14 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 15 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 18 1 -0.30 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 19 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 28 29 30 A A A Frequencies -- 1040.5684 1058.0259 1106.3653 Red. masses -- 1.3832 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5006 19.8359 4.0108 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 0.00 0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.43 -0.20 0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 8 1 0.01 0.02 -0.03 0.00 0.01 0.00 0.07 0.29 -0.03 9 1 0.07 -0.02 0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 10 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 11 6 -0.01 0.02 -0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 12 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 13 1 0.01 -0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 14 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 15 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 16 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 18 1 0.31 -0.08 0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 19 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 31 32 33 A A A Frequencies -- 1166.9197 1178.5536 1194.4464 Red. masses -- 1.3699 11.5574 1.0587 Frc consts -- 1.0991 9.4582 0.8900 IR Inten -- 11.9731 266.7495 1.8164 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 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 3 6 -0.02 0.08 0.02 -0.01 0.02 0.01 -0.01 0.04 0.01 4 6 0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 -0.03 0.01 5 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 -0.01 -0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.05 -0.01 0.11 -0.12 0.20 0.03 0.03 -0.01 8 1 0.34 0.45 -0.17 0.13 0.19 -0.07 0.36 0.48 -0.18 9 1 -0.29 0.02 0.15 -0.11 0.02 0.06 -0.24 0.08 0.12 10 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 0.01 0.00 0.00 12 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 -0.27 0.05 0.14 13 1 -0.13 0.53 0.07 -0.05 0.21 0.02 0.14 -0.63 -0.08 14 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.01 0.01 15 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 16 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 17 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 18 1 -0.18 0.01 0.07 -0.03 0.01 0.25 -0.02 0.01 0.00 19 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 -0.04 -0.01 34 35 36 A A A Frequencies -- 1271.4420 1301.9143 1322.5897 Red. masses -- 1.3234 1.1476 1.2030 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0053 27.1184 23.0273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 0.02 -0.02 -0.01 2 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 0.02 -0.04 -0.01 3 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 -0.03 0.06 0.02 4 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 -0.04 0.03 0.02 5 6 0.00 -0.03 0.00 0.03 0.03 -0.02 -0.04 0.00 0.02 6 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.01 0.06 -0.01 7 1 0.11 0.13 -0.01 0.33 0.51 -0.10 0.11 0.16 -0.02 8 1 0.05 0.05 -0.03 0.13 0.15 -0.06 -0.08 -0.14 0.04 9 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 0.07 -0.05 -0.04 10 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 -0.02 -0.02 0.00 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 12 1 -0.57 0.11 0.29 0.12 0.00 -0.06 0.21 -0.05 -0.11 13 1 -0.03 0.08 0.02 -0.02 0.16 0.01 0.08 -0.23 -0.04 14 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 0.52 -0.14 -0.33 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 -0.05 -0.01 0.00 0.57 -0.16 -0.36 0.10 -0.04 -0.07 19 1 -0.01 0.08 0.01 -0.01 0.09 0.01 0.12 -0.61 0.01 37 38 39 A A A Frequencies -- 1359.6720 1382.1763 1448.0916 Red. masses -- 1.9048 1.9546 6.5213 Frc consts -- 2.0748 2.2000 8.0570 IR Inten -- 7.2017 14.5216 16.7570 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 8 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 9 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 10 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 11 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 12 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 13 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 14 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 15 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 16 16 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 0.11 -0.08 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 19 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 40 41 42 A A A Frequencies -- 1572.7575 1651.1232 1658.8230 Red. masses -- 8.3363 9.6259 9.8551 Frc consts -- 12.1492 15.4614 15.9777 IR Inten -- 140.3343 98.4188 18.0558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 0.35 0.24 -0.17 2 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 -0.21 -0.05 0.09 4 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.06 0.09 0.02 5 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 7 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 8 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 9 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.04 10 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 0.18 0.06 -0.08 11 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 12 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 13 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 14 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 15 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 16 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 19 1 0.22 0.06 0.05 0.19 0.06 -0.08 0.06 0.02 -0.03 43 44 45 A A A Frequencies -- 1734.2789 2707.7478 2709.9263 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0372 4.7355 4.7331 IR Inten -- 48.6788 34.8055 63.6192 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 -0.01 -0.07 0.06 0.07 -0.49 0.40 0.53 8 1 -0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.04 -0.18 -0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 10 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 11 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 12 1 -0.11 -0.14 0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 13 1 -0.09 -0.25 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 0.00 -0.02 0.00 0.02 0.07 0.00 0.16 0.52 -0.03 19 1 0.01 -0.01 0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 46 47 48 A A A Frequencies -- 2743.8962 2746.8357 2756.4940 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5776 50.2076 71.9105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 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 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 8 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 9 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 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 0.01 0.00 12 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 13 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 19 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 49 50 51 A A A Frequencies -- 2761.2328 2765.5651 2776.0150 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7464 4.8425 4.7896 IR Inten -- 225.1233 209.3845 112.0203 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.01 0.02 0.00 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 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 0.01 0.00 0.00 7 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 0.29 -0.28 -0.33 8 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 -0.08 0.08 0.04 9 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 0.04 0.17 -0.02 10 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.03 11 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 12 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 -0.01 -0.08 0.01 13 1 -0.19 -0.05 0.09 0.65 0.19 -0.33 -0.11 -0.03 0.05 14 1 0.07 0.69 -0.19 0.02 0.22 -0.06 -0.02 -0.17 0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 0.11 0.00 0.06 0.23 0.00 0.19 0.76 -0.01 19 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 0.10 0.02 -0.09 ------------------- - 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 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 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 -- 897.348342612.170133048.74835 X 0.99981 -0.00228 -0.01923 Y 0.00237 0.99999 0.00493 Z 0.01921 -0.00497 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.03316 0.02841 Rotational constants (GHZ): 2.01119 0.69090 0.59196 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.1 (Joules/Mol) 82.76795 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.09 138.11 155.07 227.81 314.06 (Kelvin) 344.26 419.77 437.40 500.73 603.78 628.08 644.93 704.12 803.14 1017.99 1025.39 1075.52 1170.87 1183.22 1230.80 1285.37 1291.80 1360.31 1374.94 1384.93 1418.19 1497.14 1522.26 1591.81 1678.94 1695.67 1718.54 1829.32 1873.16 1902.91 1956.26 1988.64 2083.48 2262.84 2375.59 2386.67 2495.24 3895.84 3898.97 3947.85 3952.08 3965.98 3972.79 3979.03 3994.06 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143071 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.223 99.480 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.867 Vibration 1 0.597 1.970 4.267 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857035D-44 -44.067002 -101.468021 Total V=0 0.400183D+17 16.602258 38.228113 Vib (Bot) 0.104615D-57 -57.980404 -133.504814 Vib (Bot) 1 0.312216D+01 0.494456 1.138526 Vib (Bot) 2 0.213954D+01 0.330320 0.760591 Vib (Bot) 3 0.190120D+01 0.279028 0.642486 Vib (Bot) 4 0.127745D+01 0.106345 0.244868 Vib (Bot) 5 0.906836D+00 -0.042471 -0.097794 Vib (Bot) 6 0.819745D+00 -0.086321 -0.198762 Vib (Bot) 7 0.654833D+00 -0.183869 -0.423375 Vib (Bot) 8 0.624142D+00 -0.204717 -0.471377 Vib (Bot) 9 0.530809D+00 -0.275061 -0.633352 Vib (Bot) 10 0.418535D+00 -0.378269 -0.870996 Vib (Bot) 11 0.397091D+00 -0.401110 -0.923589 Vib (Bot) 12 0.383111D+00 -0.416676 -0.959431 Vib (Bot) 13 0.338980D+00 -0.469826 -1.081815 Vib (Bot) 14 0.278912D+00 -0.554533 -1.276859 Vib (V=0) 0.488490D+03 2.688856 6.191319 Vib (V=0) 1 0.366195D+01 0.563712 1.297995 Vib (V=0) 2 0.269719D+01 0.430911 0.992209 Vib (V=0) 3 0.246585D+01 0.391967 0.902537 Vib (V=0) 4 0.187182D+01 0.272264 0.626910 Vib (V=0) 5 0.153554D+01 0.186262 0.428885 Vib (V=0) 6 0.146020D+01 0.164412 0.378573 Vib (V=0) 7 0.132390D+01 0.121854 0.280580 Vib (V=0) 8 0.129972D+01 0.113850 0.262149 Vib (V=0) 9 0.122922D+01 0.089629 0.206378 Vib (V=0) 10 0.115205D+01 0.061472 0.141544 Vib (V=0) 11 0.113850D+01 0.056333 0.129711 Vib (V=0) 12 0.112990D+01 0.053040 0.122129 Vib (V=0) 13 0.110408D+01 0.042999 0.099008 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956948D+06 5.980888 13.771505 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000131 0.000001158 -0.000002621 2 6 -0.000001991 0.000000609 0.000001025 3 6 0.000008422 0.000002093 -0.000005824 4 6 0.000009208 -0.000008993 0.000010526 5 6 -0.000001664 0.000000750 -0.000000665 6 6 0.000000485 -0.000001378 -0.000000308 7 1 0.000003870 -0.000000402 0.000007977 8 1 0.000000176 0.000000096 0.000000150 9 1 0.000001202 -0.000000091 0.000002587 10 6 -0.000005006 -0.000003056 0.000001129 11 6 0.000003471 0.000009508 0.000015622 12 1 0.000000168 0.000000049 0.000000988 13 1 0.000000204 -0.000000164 0.000000204 14 1 -0.000009822 -0.000001038 -0.000013696 15 8 0.000004874 0.000007625 -0.000006929 16 16 -0.000015927 0.000000950 -0.000017235 17 8 -0.000001868 -0.000001107 0.000004290 18 1 0.000001716 -0.000003676 0.000000102 19 1 0.000002353 -0.000002933 0.000002675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017235 RMS 0.000005778 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 0.000050833 RMS 0.000010694 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 --- -0.04906 0.00557 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04257 Eigenvalues --- 0.04717 0.06361 0.07159 0.08029 0.08475 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11381 0.14280 0.14804 0.14990 0.16466 Eigenvalues --- 0.20328 0.24760 0.26095 0.26240 0.26410 Eigenvalues --- 0.26901 0.27406 0.27554 0.27991 0.28044 Eigenvalues --- 0.31130 0.40350 0.41658 0.43525 0.45664 Eigenvalues --- 0.49733 0.64046 0.64533 0.67275 0.71106 Eigenvalues --- 0.96984 Eigenvectors required to have negative eigenvalues: R16 D19 D17 D27 R18 1 -0.74612 -0.32287 -0.27501 0.21042 0.16765 D30 A29 R7 R6 R9 1 0.16650 -0.15380 0.12878 -0.11359 0.11276 Angle between quadratic step and forces= 75.43 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022828 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75785 0.00001 0.00000 0.00000 0.00000 2.75785 R7 2.59240 0.00000 0.00000 0.00000 0.00000 2.59240 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58991 0.00002 0.00000 0.00002 0.00002 2.58993 R10 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05049 0.00000 0.00000 -0.00001 -0.00001 2.05049 R14 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92610 0.00002 0.00000 -0.00008 -0.00008 3.92602 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.74752 0.00001 0.00000 0.00001 0.00001 2.74753 R19 2.69827 0.00000 0.00000 0.00001 0.00001 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00001 0.00001 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 A7 2.05098 0.00000 0.00000 -0.00001 -0.00001 2.05097 A8 2.10303 -0.00001 0.00000 -0.00001 -0.00001 2.10303 A9 2.12251 0.00001 0.00000 0.00001 0.00001 2.12252 A10 2.06224 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11017 0.00002 0.00000 -0.00001 -0.00001 2.11016 A12 2.10300 -0.00002 0.00000 -0.00002 -0.00002 2.10299 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14666 0.00000 0.00000 -0.00001 -0.00001 2.14664 A20 2.12640 0.00000 0.00000 -0.00002 -0.00002 2.12638 A21 1.94795 0.00000 0.00000 0.00002 0.00002 1.94797 A22 2.13118 0.00000 0.00000 0.00004 0.00004 2.13122 A23 1.67301 0.00004 0.00000 0.00004 0.00004 1.67305 A24 2.16445 0.00000 0.00000 -0.00007 -0.00007 2.16438 A25 1.72950 -0.00004 0.00000 -0.00047 -0.00047 1.72903 A26 1.97817 0.00000 0.00000 0.00006 0.00006 1.97823 A27 1.43264 0.00000 0.00000 0.00025 0.00025 1.43289 A28 2.12825 0.00005 0.00000 -0.00002 -0.00002 2.12823 A29 2.24701 0.00000 0.00000 -0.00005 -0.00005 2.24697 D1 -0.02020 0.00000 0.00000 0.00007 0.00007 -0.02013 D2 -3.14145 0.00000 0.00000 0.00012 0.00012 -3.14134 D3 3.12231 0.00000 0.00000 0.00002 0.00002 3.12234 D4 0.00106 0.00000 0.00000 0.00007 0.00007 0.00113 D5 0.00485 0.00000 0.00000 0.00000 0.00000 0.00484 D6 -3.13477 0.00000 0.00000 -0.00003 -0.00003 -3.13481 D7 -3.13763 0.00000 0.00000 0.00004 0.00004 -3.13759 D8 0.00593 0.00000 0.00000 0.00001 0.00001 0.00595 D9 0.01014 0.00000 0.00000 -0.00010 -0.00010 0.01004 D10 3.02993 0.00001 0.00000 -0.00010 -0.00010 3.02983 D11 3.13225 0.00000 0.00000 -0.00014 -0.00014 3.13211 D12 -0.13115 0.00000 0.00000 -0.00015 -0.00015 -0.13130 D13 0.01402 0.00000 0.00000 0.00005 0.00005 0.01407 D14 3.02263 0.00000 0.00000 -0.00014 -0.00014 3.02249 D15 -3.00433 -0.00001 0.00000 0.00006 0.00006 -3.00427 D16 0.00428 -0.00001 0.00000 -0.00013 -0.00013 0.00415 D17 2.77236 -0.00001 0.00000 -0.00011 -0.00011 2.77225 D18 0.03368 0.00000 0.00000 -0.00009 -0.00009 0.03359 D19 -0.49611 0.00000 0.00000 -0.00011 -0.00011 -0.49622 D20 3.04839 0.00000 0.00000 -0.00010 -0.00010 3.04830 D21 -0.02954 0.00000 0.00000 0.00001 0.00001 -0.02953 D22 3.12319 0.00000 0.00000 0.00003 0.00003 3.12322 D23 -3.03872 0.00000 0.00000 0.00020 0.00020 -3.03852 D24 0.11401 0.00000 0.00000 0.00022 0.00022 0.11423 D25 -2.90431 0.00000 0.00000 0.00050 0.00050 -2.90380 D26 -1.07886 -0.00003 0.00000 -0.00003 -0.00003 -1.07889 D27 0.39399 0.00000 0.00000 0.00029 0.00029 0.39428 D28 0.10121 0.00000 0.00000 0.00031 0.00031 0.10151 D29 1.92666 -0.00002 0.00000 -0.00023 -0.00023 1.92643 D30 -2.88368 0.00000 0.00000 0.00010 0.00010 -2.88359 D31 0.02047 0.00000 0.00000 -0.00004 -0.00004 0.02043 D32 -3.12318 0.00000 0.00000 -0.00001 -0.00001 -3.12319 D33 -3.13274 0.00000 0.00000 -0.00006 -0.00006 -3.13280 D34 0.00680 0.00000 0.00000 -0.00003 -0.00003 0.00677 D35 0.98799 0.00000 0.00000 0.00046 0.00046 0.98845 D36 -3.13301 0.00000 0.00000 0.00040 0.00040 -3.13261 D37 -1.16933 0.00001 0.00000 0.00053 0.00053 -1.16881 D38 1.82114 -0.00001 0.00000 -0.00072 -0.00072 1.82041 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001051 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-1.867732D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0776 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8245 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6459 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6091 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0025 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5126 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4949 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6108 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1579 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9037 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4933 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6884 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9993 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1833 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9391 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9944 -DE/DX = 0.0 ! ! A20 A(3,10,18) 121.8337 -DE/DX = 0.0 ! ! A21 A(7,10,18) 111.6093 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1077 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8562 -DE/DX = 0.0 ! ! A24 A(4,11,19) 124.0137 -DE/DX = 0.0 ! ! A25 A(14,11,15) 99.0929 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3407 -DE/DX = 0.0 ! ! A27 A(15,11,19) 82.0843 -DE/DX = 0.0 ! ! A28 A(11,15,16) 121.9396 -DE/DX = 0.0001 ! ! A29 A(15,16,17) 128.7443 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1573 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9921 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8954 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0606 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2777 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6093 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7731 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.34 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5811 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.6023 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4646 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5143 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8031 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1838 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1354 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2454 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8445 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) 1.9295 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.425 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 174.66 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6927 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9454 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.1059 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5321 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4044 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -61.8139 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 22.5739 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.7987 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 110.3893 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -165.2229 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1726 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.945 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4928 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3895 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 56.6078 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) -179.508 -DE/DX = 0.0 ! ! D37 D(19,11,15,16) -66.9979 -DE/DX = 0.0 ! ! 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TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 17:08:12 2017.