Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6344. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo TS PM6 6.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 2.78587 -1.04794 -0.4684 C 1.63906 -1.53897 0.0688 C 0.61326 -0.65624 0.60606 C 0.84635 0.76831 0.5263 C 2.07196 1.23915 -0.08725 C 3.01192 0.37357 -0.55065 H 3.56182 -1.71075 -0.85161 H 1.45875 -2.61075 0.13397 C -0.59408 -1.16821 1.04018 C -0.16109 1.66603 0.86576 H 2.21911 2.31768 -0.15215 H 3.94258 0.72218 -0.99136 S -1.99622 -0.1561 -0.62405 O -1.42253 1.19634 -0.4976 O -3.26434 -0.61026 -0.14575 H -1.21652 -0.66677 1.76964 H -0.81146 -2.22511 0.98943 H -0.91294 1.44967 1.61894 H -0.08641 2.71872 0.60989 Add virtual bond connecting atoms O14 and C10 Dist= 3.62D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3583 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4417 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4561 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4457 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.3814 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4492 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.3914 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3592 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0871 calculate D2E/DX2 analytically ! ! R13 R(9,16) 1.0821 calculate D2E/DX2 analytically ! ! R14 R(9,17) 1.0802 calculate D2E/DX2 analytically ! ! R15 R(10,14) 1.9159 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.086 calculate D2E/DX2 analytically ! ! R17 R(10,19) 1.0859 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.4745 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.4294 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7569 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.3486 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.8943 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4393 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.2898 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.2589 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.6086 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4647 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.5643 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.6758 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.3676 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.3969 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4854 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.4297 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.0802 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0004 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 118.2631 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.7362 calculate D2E/DX2 analytically ! ! A19 A(3,9,16) 122.8765 calculate D2E/DX2 analytically ! ! A20 A(3,9,17) 121.5834 calculate D2E/DX2 analytically ! ! A21 A(16,9,17) 111.6725 calculate D2E/DX2 analytically ! ! A22 A(4,10,14) 98.3334 calculate D2E/DX2 analytically ! ! A23 A(4,10,18) 122.8146 calculate D2E/DX2 analytically ! ! A24 A(4,10,19) 121.2092 calculate D2E/DX2 analytically ! ! A25 A(14,10,18) 89.3615 calculate D2E/DX2 analytically ! ! A26 A(14,10,19) 96.6188 calculate D2E/DX2 analytically ! ! A27 A(18,10,19) 113.8388 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 127.4379 calculate D2E/DX2 analytically ! ! A29 A(10,14,13) 122.8236 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.3808 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9142 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.7292 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0241 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0208 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.7912 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9146 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.1025 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.1028 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 174.2986 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.858 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -6.9463 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.4575 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 171.9124 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) -172.659 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,10) -1.204 calculate D2E/DX2 analytically ! ! D17 D(2,3,9,16) 155.6822 calculate D2E/DX2 analytically ! ! D18 D(2,3,9,17) -0.3202 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,16) -31.3956 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,17) 172.6021 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.8074 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,11) 178.9724 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,6) -173.2598 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,11) 7.52 calculate D2E/DX2 analytically ! ! D25 D(3,4,10,14) -63.4384 calculate D2E/DX2 analytically ! ! D26 D(3,4,10,18) 31.2106 calculate D2E/DX2 analytically ! ! D27 D(3,4,10,19) -166.4382 calculate D2E/DX2 analytically ! ! D28 D(5,4,10,14) 107.8688 calculate D2E/DX2 analytically ! ! D29 D(5,4,10,18) -157.4822 calculate D2E/DX2 analytically ! ! D30 D(5,4,10,19) 4.869 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.5889 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) -178.6057 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) -179.2192 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) 0.5862 calculate D2E/DX2 analytically ! ! D35 D(4,10,14,13) 60.491 calculate D2E/DX2 analytically ! ! D36 D(18,10,14,13) -62.6093 calculate D2E/DX2 analytically ! ! D37 D(19,10,14,13) -176.5386 calculate D2E/DX2 analytically ! ! D38 D(15,13,14,10) 98.1323 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 2.785866 -1.047943 -0.468398 2 6 0 1.639063 -1.538973 0.068800 3 6 0 0.613260 -0.656243 0.606063 4 6 0 0.846352 0.768307 0.526298 5 6 0 2.071956 1.239147 -0.087247 6 6 0 3.011919 0.373574 -0.550653 7 1 0 3.561823 -1.710748 -0.851613 8 1 0 1.458753 -2.610748 0.133974 9 6 0 -0.594081 -1.168213 1.040176 10 6 0 -0.161090 1.666031 0.865760 11 1 0 2.219108 2.317675 -0.152148 12 1 0 3.942576 0.722179 -0.991356 13 16 0 -1.996216 -0.156100 -0.624049 14 8 0 -1.422527 1.196340 -0.497598 15 8 0 -3.264342 -0.610264 -0.145747 16 1 0 -1.216518 -0.666772 1.769640 17 1 0 -0.811461 -2.225105 0.989429 18 1 0 -0.912942 1.449667 1.618939 19 1 0 -0.086411 2.718716 0.609892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358252 0.000000 3 C 2.455221 1.456069 0.000000 4 C 2.837234 2.482184 1.445696 0.000000 5 C 2.426051 2.815972 2.490176 1.449218 0.000000 6 C 1.441727 2.434398 2.855185 2.450575 1.359225 7 H 1.090080 2.138615 3.454102 3.926593 3.392026 8 H 2.136923 1.088789 2.181242 3.456438 3.904696 9 C 3.703283 2.463324 1.381390 2.467595 3.764866 10 C 4.222580 3.761349 2.461710 1.391432 2.465146 11 H 3.427625 3.906278 3.463787 2.178368 1.090453 12 H 2.178255 3.397486 3.941591 3.448479 2.141002 13 S 4.867024 3.950649 2.927915 3.202814 4.334154 14 O 4.769511 4.144403 2.965562 2.525745 3.518754 15 O 6.074593 4.995189 3.950080 4.387472 5.647993 16 H 4.601433 3.436267 2.168435 2.803709 4.230203 17 H 4.056073 2.706179 2.153631 3.453020 4.634044 18 H 4.927090 4.224645 2.791069 2.180191 3.444562 19 H 4.858025 4.625793 3.446723 2.163592 2.708076 6 7 8 9 10 6 C 0.000000 7 H 2.176550 0.000000 8 H 3.433252 2.490840 0.000000 9 C 4.232148 4.598342 2.667628 0.000000 10 C 3.707379 5.311505 4.631440 2.872428 0.000000 11 H 2.137027 4.303525 4.994933 4.635416 2.669479 12 H 1.087137 2.466503 4.306292 5.318079 4.602153 13 S 5.036602 5.775856 4.305428 2.400000 2.984523 14 O 4.510440 5.781023 4.816075 2.939759 1.915875 15 O 6.365794 6.950240 5.136906 2.974561 3.979301 16 H 4.934142 5.549180 3.689379 1.082122 2.715308 17 H 4.872701 4.772799 2.456501 1.080208 3.947052 18 H 4.611902 6.009607 4.931230 2.699988 1.085990 19 H 4.055392 5.921635 5.569310 3.943487 1.085906 11 12 13 14 15 11 H 0.000000 12 H 2.494037 0.000000 13 S 4.910317 6.014610 0.000000 14 O 3.825994 5.408600 1.474518 0.000000 15 O 6.216196 7.377678 1.429399 2.603824 0.000000 16 H 4.940012 6.014028 2.568747 2.941767 2.804547 17 H 5.578924 5.933874 2.878843 3.780336 3.148486 18 H 3.701341 5.560480 2.963607 2.191707 3.589779 19 H 2.461089 4.773143 3.665315 2.308543 4.663941 16 17 18 19 16 H 0.000000 17 H 1.789190 0.000000 18 H 2.143405 3.729682 0.000000 19 H 3.752824 5.011099 1.819839 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 2.785866 -1.047943 -0.468398 2 6 0 1.639063 -1.538973 0.068800 3 6 0 0.613260 -0.656243 0.606063 4 6 0 0.846352 0.768307 0.526298 5 6 0 2.071956 1.239147 -0.087247 6 6 0 3.011919 0.373574 -0.550653 7 1 0 3.561823 -1.710748 -0.851613 8 1 0 1.458753 -2.610748 0.133974 9 6 0 -0.594081 -1.168213 1.040176 10 6 0 -0.161090 1.666031 0.865760 11 1 0 2.219108 2.317675 -0.152148 12 1 0 3.942576 0.722179 -0.991356 13 16 0 -1.996216 -0.156100 -0.624049 14 8 0 -1.422527 1.196340 -0.497598 15 8 0 -3.264342 -0.610264 -0.145747 16 1 0 -1.216518 -0.666772 1.769640 17 1 0 -0.811461 -2.225105 0.989429 18 1 0 -0.912942 1.449667 1.618939 19 1 0 -0.086411 2.718716 0.609892 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0580407 0.6889609 0.5903722 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 337.8281371237 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) = -0.432370728652E-02 A.U. after 23 cycles NFock= 22 Conv=0.39D-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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=6.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.03D-04 Max=6.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.09D-05 Max=1.07D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=9.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=8.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=2.04D-07 Max=1.43D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.31D-08 Max=3.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.19D-09 Max=5.56D-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 -- -1.16862 -1.10110 -1.07935 -1.01466 -0.98832 Alpha occ. eigenvalues -- -0.90264 -0.84819 -0.77588 -0.75587 -0.71758 Alpha occ. eigenvalues -- -0.63473 -0.61140 -0.58986 -0.57321 -0.54930 Alpha occ. eigenvalues -- -0.54097 -0.52783 -0.51646 -0.51327 -0.49679 Alpha occ. eigenvalues -- -0.47965 -0.45774 -0.45098 -0.43546 -0.43052 Alpha occ. eigenvalues -- -0.39701 -0.37441 -0.34709 -0.30627 Alpha virt. eigenvalues -- -0.03351 -0.02170 0.01855 0.03042 0.04215 Alpha virt. eigenvalues -- 0.08692 0.09856 0.14272 0.14403 0.16283 Alpha virt. eigenvalues -- 0.17010 0.17898 0.18510 0.19122 0.20163 Alpha virt. eigenvalues -- 0.20520 0.20665 0.21180 0.21581 0.22263 Alpha virt. eigenvalues -- 0.22504 0.22631 0.24023 0.26406 0.27402 Alpha virt. eigenvalues -- 0.27973 0.28579 0.31643 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.049984 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.267007 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.781139 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.194572 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.053624 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.234618 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 0.860590 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839856 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.567392 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.022725 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860488 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845907 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.810324 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.622340 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.625613 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824134 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.825451 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859327 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 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.854910 Mulliken charges: 1 1 C -0.049984 2 C -0.267007 3 C 0.218861 4 C -0.194572 5 C -0.053624 6 C -0.234618 7 H 0.139410 8 H 0.160144 9 C -0.567392 10 C -0.022725 11 H 0.139512 12 H 0.154093 13 S 1.189676 14 O -0.622340 15 O -0.625613 16 H 0.175866 17 H 0.174549 18 H 0.140673 19 H 0.145090 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.089427 2 C -0.106863 3 C 0.218861 4 C -0.194572 5 C 0.085888 6 C -0.080525 9 C -0.216976 10 C 0.263038 13 S 1.189676 14 O -0.622340 15 O -0.625613 APT charges: 1 1 C -0.049984 2 C -0.267007 3 C 0.218861 4 C -0.194572 5 C -0.053624 6 C -0.234618 7 H 0.139410 8 H 0.160144 9 C -0.567392 10 C -0.022725 11 H 0.139512 12 H 0.154093 13 S 1.189676 14 O -0.622340 15 O -0.625613 16 H 0.175866 17 H 0.174549 18 H 0.140673 19 H 0.145090 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.089427 2 C -0.106863 3 C 0.218861 4 C -0.194572 5 C 0.085888 6 C -0.080525 9 C -0.216976 10 C 0.263038 13 S 1.189676 14 O -0.622340 15 O -0.625613 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3792 Y= 0.8567 Z= -0.5954 Tot= 2.5979 N-N= 3.378281371237D+02 E-N=-6.041838025825D+02 KE=-3.431083229935D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 138.131 15.296 107.640 -12.705 -2.217 40.499 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 0.000004047 0.000030697 -0.000001122 2 6 0.000016377 -0.000001270 -0.000004725 3 6 0.000043593 -0.000005176 -0.000020374 4 6 0.000015328 0.000004744 -0.000002902 5 6 -0.000004340 0.000001099 -0.000000434 6 6 -0.000000376 -0.000033924 0.000001587 7 1 0.000000128 -0.000009776 0.000003002 8 1 0.000006737 -0.000002583 -0.000002683 9 6 -0.007424198 0.005298456 -0.008691485 10 6 -0.006258878 -0.002307657 -0.006744180 11 1 0.000004742 -0.000000160 -0.000006001 12 1 -0.000000714 0.000009223 -0.000003501 13 16 0.007396603 -0.005300210 0.008699178 14 8 0.006230509 0.002322776 0.006765885 15 8 -0.000033729 0.000001822 0.000007033 16 1 0.000003914 0.000005700 0.000009428 17 1 0.000005592 -0.000009379 -0.000007533 18 1 -0.000005496 -0.000007917 0.000003514 19 1 0.000000159 0.000003537 -0.000004687 ------------------------------------------------------------------- Cartesian Forces: Max 0.008699178 RMS 0.002953420 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 0.034536391 RMS 0.007119031 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 --- -0.17362 0.00832 0.00927 0.01143 0.01248 Eigenvalues --- 0.01507 0.01956 0.02157 0.02280 0.02358 Eigenvalues --- 0.02729 0.02928 0.03059 0.03265 0.04976 Eigenvalues --- 0.05098 0.06604 0.07296 0.07774 0.08783 Eigenvalues --- 0.10215 0.10772 0.10951 0.11143 0.11239 Eigenvalues --- 0.11412 0.14327 0.14951 0.15172 0.16569 Eigenvalues --- 0.20482 0.21582 0.25790 0.26271 0.26374 Eigenvalues --- 0.26564 0.27408 0.27452 0.27936 0.28085 Eigenvalues --- 0.30304 0.40688 0.41573 0.42771 0.45694 Eigenvalues --- 0.49689 0.60588 0.62707 0.65485 0.70287 Eigenvalues --- 0.82974 Eigenvectors required to have negative eigenvalues: R15 R18 D19 D17 R7 1 0.64383 -0.28455 0.25495 0.20897 -0.20698 A29 R9 D25 A26 R6 1 0.19704 -0.17691 -0.17312 -0.15869 0.15815 RFO step: Lambda0=8.125444356D-03 Lambda=-7.44771460D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04600440 RMS(Int)= 0.00570405 Iteration 2 RMS(Cart)= 0.00816641 RMS(Int)= 0.00066694 Iteration 3 RMS(Cart)= 0.00001622 RMS(Int)= 0.00066688 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00066688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56672 0.00099 0.00000 -0.00769 -0.00769 2.55903 R2 2.72447 0.00164 0.00000 0.01159 0.01158 2.73605 R3 2.05995 0.00000 0.00000 0.00013 0.00013 2.06009 R4 2.75157 -0.00058 0.00000 0.00995 0.00995 2.76152 R5 2.05751 0.00000 0.00000 0.00084 0.00084 2.05835 R6 2.73197 -0.00616 0.00000 0.02229 0.02229 2.75426 R7 2.61045 0.00179 0.00000 -0.01580 -0.01580 2.59465 R8 2.73863 -0.00097 0.00000 0.01804 0.01805 2.75667 R9 2.62942 -0.00659 0.00000 -0.03830 -0.03830 2.59112 R10 2.56856 0.00069 0.00000 -0.00975 -0.00975 2.55881 R11 2.06066 0.00000 0.00000 0.00037 0.00037 2.06102 R12 2.05439 0.00000 0.00000 0.00087 0.00087 2.05526 R13 2.04491 0.00001 0.00000 0.00549 0.00549 2.05040 R14 2.04130 0.00001 0.00000 0.00432 0.00432 2.04562 R15 3.62048 -0.01923 0.00000 0.25219 0.25219 3.87267 R16 2.05222 0.00001 0.00000 -0.00512 -0.00512 2.04710 R17 2.05206 0.00000 0.00000 -0.00474 -0.00474 2.04733 R18 2.78643 0.00125 0.00000 -0.04069 -0.04069 2.74575 R19 2.70117 0.00003 0.00000 -0.00140 -0.00140 2.69977 A1 2.10761 0.00030 0.00000 0.00073 0.00072 2.10832 A2 2.11793 -0.00016 0.00000 0.00339 0.00340 2.12133 A3 2.05764 -0.00014 0.00000 -0.00412 -0.00411 2.05353 A4 2.11952 -0.00185 0.00000 0.00337 0.00336 2.12288 A5 2.11691 0.00098 0.00000 0.00146 0.00147 2.11837 A6 2.04655 0.00090 0.00000 -0.00480 -0.00480 2.04175 A7 2.05266 0.00091 0.00000 -0.00173 -0.00173 2.05093 A8 2.10251 0.00686 0.00000 -0.00201 -0.00202 2.10048 A9 2.12170 -0.00820 0.00000 0.00305 0.00304 2.12473 A10 2.07128 0.00324 0.00000 -0.00890 -0.00888 2.06240 A11 2.10081 -0.01778 0.00000 0.00891 0.00890 2.10971 A12 2.10132 0.01411 0.00000 -0.00017 -0.00018 2.10114 A13 2.12032 -0.00268 0.00000 0.00406 0.00406 2.12438 A14 2.04954 0.00134 0.00000 -0.00766 -0.00766 2.04187 A15 2.11325 0.00133 0.00000 0.00359 0.00359 2.11684 A16 2.09440 0.00000 0.00000 0.00248 0.00247 2.09687 A17 2.06408 0.00000 0.00000 -0.00530 -0.00529 2.05879 A18 2.12470 -0.00001 0.00000 0.00282 0.00283 2.12752 A19 2.14460 0.00000 0.00000 0.00219 0.00216 2.14676 A20 2.12203 -0.00001 0.00000 0.00338 0.00336 2.12539 A21 1.94905 0.00001 0.00000 -0.00137 -0.00139 1.94766 A22 1.71624 -0.02678 0.00000 -0.04951 -0.04874 1.66750 A23 2.14352 -0.00103 0.00000 0.02225 0.01799 2.16151 A24 2.11550 0.00420 0.00000 0.01394 0.01202 2.12752 A25 1.55965 0.00070 0.00000 -0.09184 -0.09114 1.46851 A26 1.68632 0.02027 0.00000 0.02370 0.02404 1.71036 A27 1.98686 -0.00092 0.00000 -0.00165 -0.00362 1.98324 A28 2.22421 -0.00003 0.00000 0.02098 0.02098 2.24519 A29 2.14368 -0.03454 0.00000 -0.00881 -0.00881 2.13487 D1 -0.02410 -0.00135 0.00000 0.00081 0.00082 -0.02328 D2 3.14009 -0.00255 0.00000 -0.00072 -0.00073 3.13937 D3 3.11941 0.00023 0.00000 0.00115 0.00116 3.12057 D4 0.00042 -0.00097 0.00000 -0.00039 -0.00038 0.00004 D5 0.00036 0.00101 0.00000 0.00320 0.00321 0.00357 D6 -3.13795 0.00130 0.00000 0.00219 0.00220 -3.13575 D7 3.14010 -0.00052 0.00000 0.00288 0.00289 -3.14019 D8 0.00179 -0.00023 0.00000 0.00187 0.00188 0.00366 D9 0.01925 -0.00071 0.00000 -0.00579 -0.00581 0.01344 D10 3.04208 -0.00528 0.00000 -0.01205 -0.01205 3.03003 D11 3.13911 0.00044 0.00000 -0.00425 -0.00426 3.13486 D12 -0.12124 -0.00412 0.00000 -0.01050 -0.01050 -0.13173 D13 0.00798 0.00308 0.00000 0.00662 0.00660 0.01459 D14 3.00044 0.00103 0.00000 0.00536 0.00534 3.00578 D15 -3.01347 0.00660 0.00000 0.01331 0.01331 -3.00016 D16 -0.02101 0.00456 0.00000 0.01205 0.01205 -0.00897 D17 2.71717 0.00203 0.00000 0.04393 0.04394 2.76111 D18 -0.00559 0.00203 0.00000 0.03177 0.03177 0.02618 D19 -0.54796 -0.00204 0.00000 0.03708 0.03708 -0.51087 D20 3.01247 -0.00203 0.00000 0.02492 0.02491 3.03739 D21 -0.03155 -0.00351 0.00000 -0.00287 -0.00287 -0.03442 D22 3.12366 -0.00235 0.00000 -0.00220 -0.00219 3.12146 D23 -3.02395 0.00134 0.00000 -0.00241 -0.00243 -3.02638 D24 0.13125 0.00250 0.00000 -0.00174 -0.00174 0.12950 D25 -1.10721 0.01812 0.00000 0.03764 0.03783 -1.06938 D26 0.54473 0.00112 0.00000 -0.10135 -0.10181 0.44291 D27 -2.90489 0.01004 0.00000 0.03750 0.03777 -2.86712 D28 1.88267 0.01504 0.00000 0.03563 0.03582 1.91848 D29 -2.74858 -0.00196 0.00000 -0.10336 -0.10382 -2.85241 D30 0.08498 0.00697 0.00000 0.03549 0.03576 0.12074 D31 0.02773 0.00143 0.00000 -0.00200 -0.00199 0.02574 D32 -3.11726 0.00112 0.00000 -0.00097 -0.00095 -3.11821 D33 -3.12796 0.00022 0.00000 -0.00278 -0.00279 -3.13075 D34 0.01023 -0.00009 0.00000 -0.00175 -0.00175 0.00848 D35 1.05577 -0.00338 0.00000 -0.02150 -0.01922 1.03655 D36 -1.09274 -0.00025 0.00000 -0.02460 -0.02693 -1.11967 D37 -3.08118 -0.00021 0.00000 -0.01267 -0.01262 -3.09380 D38 1.71273 0.00002 0.00000 0.04734 0.04734 1.76007 Item Value Threshold Converged? Maximum Force 0.034536 0.000450 NO RMS Force 0.007119 0.000300 NO Maximum Displacement 0.225075 0.001800 NO RMS Displacement 0.047986 0.001200 NO Predicted change in Energy= 2.526367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.762945 -1.049061 -0.482638 2 6 0 1.617244 -1.528158 0.057400 3 6 0 0.601870 -0.637481 0.615256 4 6 0 0.857570 0.796151 0.555239 5 6 0 2.094754 1.249338 -0.070864 6 6 0 3.010586 0.375763 -0.552130 7 1 0 3.528069 -1.715698 -0.880897 8 1 0 1.420379 -2.598030 0.112589 9 6 0 -0.604832 -1.138901 1.036751 10 6 0 -0.110913 1.699186 0.911128 11 1 0 2.257589 2.326514 -0.122697 12 1 0 3.943582 0.709917 -1.000153 13 16 0 -1.972495 -0.228455 -0.609895 14 8 0 -1.453759 1.126246 -0.527013 15 8 0 -3.234213 -0.729369 -0.164682 16 1 0 -1.241858 -0.625178 1.749189 17 1 0 -0.829378 -2.196914 0.992184 18 1 0 -0.919668 1.477641 1.596933 19 1 0 -0.042384 2.747016 0.644462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354182 0.000000 3 C 2.458662 1.461333 0.000000 4 C 2.848236 2.495468 1.457493 0.000000 5 C 2.428719 2.821162 2.501910 1.458770 0.000000 6 C 1.447854 2.436770 2.862057 2.457330 1.354066 7 H 1.090151 2.137013 3.458853 3.937440 3.391457 8 H 2.134498 1.089232 2.183204 3.468884 3.910329 9 C 3.695746 2.459323 1.373029 2.472832 3.770711 10 C 4.213610 3.759139 2.460816 1.371163 2.455940 11 H 3.432120 3.911646 3.474370 2.182123 1.090647 12 H 2.180763 3.396947 3.948679 3.456898 2.138390 13 S 4.807700 3.875659 2.880217 3.227479 4.360842 14 O 4.744947 4.101032 2.939579 2.573417 3.579828 15 O 6.014083 4.921790 3.915645 4.425854 5.685241 16 H 4.604256 3.442671 2.164552 2.802372 4.237851 17 H 4.049377 2.703149 2.149971 3.463402 4.642981 18 H 4.926508 4.223850 2.784333 2.169823 3.452595 19 H 4.852878 4.623432 3.445393 2.150291 2.705937 6 7 8 9 10 6 C 0.000000 7 H 2.179469 0.000000 8 H 3.437158 2.491562 0.000000 9 C 4.229657 4.592487 2.661693 0.000000 10 C 3.692740 5.302356 4.631261 2.883483 0.000000 11 H 2.134677 4.304470 5.000741 4.641861 2.659349 12 H 1.087596 2.463834 4.306653 5.315560 4.590270 13 S 5.019911 5.704519 4.201007 2.326124 3.081363 14 O 4.527055 5.746346 4.747630 2.880439 2.049328 15 O 6.353656 6.871263 5.023345 2.919726 4.100030 16 H 4.937735 5.555068 3.695688 1.085026 2.717361 17 H 4.873284 4.767321 2.448671 1.082497 3.962620 18 H 4.612971 6.009943 4.928508 2.694294 1.083279 19 H 4.046640 5.915291 5.567052 3.945958 1.083399 11 12 13 14 15 11 H 0.000000 12 H 2.495173 0.000000 13 S 4.965766 6.002733 0.000000 14 O 3.921507 5.434011 1.452987 0.000000 15 O 6.284908 7.368194 1.428657 2.597038 0.000000 16 H 4.945965 6.019148 2.501299 2.879841 2.764640 17 H 5.588714 5.932977 2.783559 3.706913 3.045531 18 H 3.711155 5.566457 2.981493 2.218080 3.651205 19 H 2.460738 4.768905 3.761936 2.447698 4.788291 16 17 18 19 16 H 0.000000 17 H 1.792638 0.000000 18 H 2.132800 3.725082 0.000000 19 H 3.745777 5.018238 1.813322 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 2.724525 -1.131116 -0.446123 2 6 0 1.565469 -1.553784 0.112222 3 6 0 0.578693 -0.611645 0.635807 4 6 0 0.878131 0.810112 0.520785 5 6 0 2.127706 1.200795 -0.122594 6 6 0 3.015623 0.281728 -0.570272 7 1 0 3.468270 -1.835690 -0.818747 8 1 0 1.335983 -2.614209 0.208452 9 6 0 -0.642193 -1.059279 1.076568 10 6 0 -0.061693 1.755415 0.842065 11 1 0 2.323407 2.269689 -0.215741 12 1 0 3.957766 0.569680 -1.031049 13 16 0 -1.983716 -0.171060 -0.603383 14 8 0 -1.423577 1.169266 -0.572660 15 8 0 -3.259542 -0.615591 -0.138924 16 1 0 -1.262126 -0.499327 1.768967 17 1 0 -0.899130 -2.110834 1.072670 18 1 0 -0.875853 1.585236 1.536094 19 1 0 0.038531 2.789660 0.535394 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0373494 0.6928285 0.5933545 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 337.8127928196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo TS PM6 6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999703 0.022411 -0.000293 0.009564 Ang= 2.79 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) = -0.372124257456E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-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 0.000699248 0.000951754 -0.000373601 2 6 -0.001085201 0.000213392 0.000762645 3 6 0.003067431 0.000662951 -0.000252539 4 6 0.003040366 -0.003024206 -0.001950969 5 6 -0.001061162 0.000297322 0.000864103 6 6 0.000408085 -0.001233060 -0.000200116 7 1 -0.000010479 -0.000004492 -0.000001838 8 1 0.000032373 -0.000007600 0.000029853 9 6 -0.003125636 0.000335429 -0.001327837 10 6 -0.003527058 0.000814587 -0.001331643 11 1 -0.000011125 0.000001629 -0.000017825 12 1 -0.000021498 0.000009242 -0.000055515 13 16 -0.000062807 -0.004180072 -0.000131549 14 8 0.001806109 0.004897282 0.001730389 15 8 -0.000573416 -0.000009347 0.000034915 16 1 0.000459984 -0.000139079 0.001016307 17 1 0.000301105 -0.000300911 0.000516727 18 1 -0.000534252 0.000011607 0.000064523 19 1 0.000197935 0.000703572 0.000623971 ------------------------------------------------------------------- Cartesian Forces: Max 0.004897282 RMS 0.001430577 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 0.004138684 RMS 0.000794594 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 --- -0.16376 0.00828 0.00925 0.01138 0.01243 Eigenvalues --- 0.01530 0.01901 0.02255 0.02316 0.02429 Eigenvalues --- 0.02724 0.02844 0.03051 0.03249 0.04954 Eigenvalues --- 0.05073 0.06602 0.07344 0.07753 0.08773 Eigenvalues --- 0.10215 0.10776 0.10951 0.11147 0.11239 Eigenvalues --- 0.11512 0.14334 0.14951 0.15172 0.16570 Eigenvalues --- 0.20417 0.21508 0.25788 0.26271 0.26376 Eigenvalues --- 0.26565 0.27408 0.27450 0.27936 0.28085 Eigenvalues --- 0.30376 0.40681 0.41574 0.42778 0.45689 Eigenvalues --- 0.49765 0.60597 0.62707 0.65537 0.70284 Eigenvalues --- 0.83297 Eigenvectors required to have negative eigenvalues: R15 R18 D19 D17 R7 1 0.63457 -0.27524 0.26421 0.21412 -0.20603 A29 D25 R9 A26 A28 1 0.18999 -0.18638 -0.16899 -0.16213 0.15760 RFO step: Lambda0=1.673553581D-04 Lambda=-2.36915070D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01597330 RMS(Int)= 0.00016292 Iteration 2 RMS(Cart)= 0.00020732 RMS(Int)= 0.00001412 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55903 0.00074 0.00000 0.00057 0.00056 2.55960 R2 2.73605 -0.00066 0.00000 -0.00021 -0.00021 2.73583 R3 2.06009 0.00000 0.00000 0.00003 0.00003 2.06012 R4 2.76152 -0.00080 0.00000 -0.00099 -0.00099 2.76052 R5 2.05835 0.00000 0.00000 -0.00006 -0.00006 2.05829 R6 2.75426 -0.00107 0.00000 0.00170 0.00170 2.75597 R7 2.59465 0.00218 0.00000 -0.00100 -0.00100 2.59364 R8 2.75667 -0.00082 0.00000 -0.00090 -0.00090 2.75578 R9 2.59112 0.00363 0.00000 0.00089 0.00089 2.59202 R10 2.55881 0.00080 0.00000 0.00069 0.00069 2.55951 R11 2.06102 0.00000 0.00000 -0.00009 -0.00009 2.06093 R12 2.05526 0.00001 0.00000 0.00005 0.00005 2.05531 R13 2.05040 0.00033 0.00000 0.00020 0.00020 2.05060 R14 2.04562 0.00021 0.00000 0.00016 0.00016 2.04578 R15 3.87267 -0.00211 0.00000 0.02532 0.02532 3.89799 R16 2.04710 0.00044 0.00000 0.00171 0.00171 2.04881 R17 2.04733 0.00054 0.00000 0.00054 0.00054 2.04787 R18 2.74575 0.00414 0.00000 0.00481 0.00481 2.75056 R19 2.69977 0.00052 0.00000 -0.00095 -0.00095 2.69882 A1 2.10832 -0.00010 0.00000 0.00062 0.00062 2.10894 A2 2.12133 0.00004 0.00000 -0.00046 -0.00046 2.12087 A3 2.05353 0.00006 0.00000 -0.00016 -0.00016 2.05337 A4 2.12288 -0.00016 0.00000 -0.00072 -0.00073 2.12215 A5 2.11837 0.00006 0.00000 0.00014 0.00014 2.11852 A6 2.04175 0.00010 0.00000 0.00059 0.00059 2.04234 A7 2.05093 0.00024 0.00000 0.00006 0.00007 2.05100 A8 2.10048 0.00064 0.00000 0.00355 0.00354 2.10403 A9 2.12473 -0.00087 0.00000 -0.00340 -0.00340 2.12133 A10 2.06240 0.00036 0.00000 0.00079 0.00078 2.06318 A11 2.10971 -0.00106 0.00000 -0.00023 -0.00027 2.10944 A12 2.10114 0.00071 0.00000 0.00126 0.00122 2.10237 A13 2.12438 -0.00023 0.00000 -0.00107 -0.00107 2.12332 A14 2.04187 0.00011 0.00000 0.00060 0.00059 2.04246 A15 2.11684 0.00012 0.00000 0.00051 0.00051 2.11735 A16 2.09687 -0.00012 0.00000 0.00049 0.00048 2.09736 A17 2.05879 0.00006 0.00000 -0.00013 -0.00013 2.05866 A18 2.12752 0.00005 0.00000 -0.00036 -0.00036 2.12717 A19 2.14676 -0.00044 0.00000 -0.00080 -0.00080 2.14596 A20 2.12539 -0.00015 0.00000 0.00019 0.00019 2.12558 A21 1.94766 0.00011 0.00000 -0.00029 -0.00029 1.94737 A22 1.66750 -0.00033 0.00000 0.00579 0.00576 1.67326 A23 2.16151 -0.00021 0.00000 0.00097 0.00096 2.16247 A24 2.12752 0.00043 0.00000 0.00546 0.00542 2.13294 A25 1.46851 -0.00012 0.00000 -0.02177 -0.02177 1.44674 A26 1.71036 0.00059 0.00000 0.01016 0.01011 1.72047 A27 1.98324 -0.00024 0.00000 -0.00572 -0.00568 1.97755 A28 2.24519 -0.00039 0.00000 -0.00162 -0.00162 2.24356 A29 2.13487 -0.00141 0.00000 -0.00990 -0.00990 2.12497 D1 -0.02328 0.00004 0.00000 0.00282 0.00282 -0.02046 D2 3.13937 0.00005 0.00000 0.00254 0.00254 -3.14127 D3 3.12057 0.00001 0.00000 0.00147 0.00147 3.12204 D4 0.00004 0.00002 0.00000 0.00119 0.00119 0.00123 D5 0.00357 -0.00003 0.00000 0.00081 0.00082 0.00439 D6 -3.13575 0.00000 0.00000 0.00077 0.00077 -3.13498 D7 -3.14019 0.00000 0.00000 0.00211 0.00212 -3.13808 D8 0.00366 0.00003 0.00000 0.00208 0.00208 0.00574 D9 0.01344 0.00002 0.00000 -0.00245 -0.00245 0.01099 D10 3.03003 0.00001 0.00000 -0.00083 -0.00083 3.02921 D11 3.13486 0.00001 0.00000 -0.00219 -0.00219 3.13267 D12 -0.13173 -0.00001 0.00000 -0.00057 -0.00056 -0.13230 D13 0.01459 -0.00008 0.00000 -0.00130 -0.00130 0.01329 D14 3.00578 0.00011 0.00000 0.01249 0.01248 3.01826 D15 -3.00016 -0.00018 0.00000 -0.00348 -0.00347 -3.00363 D16 -0.00897 0.00001 0.00000 0.01031 0.01031 0.00134 D17 2.76111 -0.00095 0.00000 0.00562 0.00562 2.76673 D18 0.02618 0.00052 0.00000 0.00842 0.00842 0.03461 D19 -0.51087 -0.00088 0.00000 0.00759 0.00759 -0.50328 D20 3.03739 0.00059 0.00000 0.01039 0.01039 3.04778 D21 -0.03442 0.00010 0.00000 0.00493 0.00493 -0.02949 D22 3.12146 0.00002 0.00000 0.00194 0.00195 3.12341 D23 -3.02638 0.00007 0.00000 -0.00865 -0.00866 -3.03504 D24 0.12950 -0.00001 0.00000 -0.01164 -0.01164 0.11786 D25 -1.06938 0.00011 0.00000 -0.01728 -0.01726 -1.08665 D26 0.44291 -0.00027 0.00000 -0.03962 -0.03962 0.40330 D27 -2.86712 -0.00049 0.00000 -0.03466 -0.03467 -2.90180 D28 1.91848 0.00027 0.00000 -0.00324 -0.00322 1.91526 D29 -2.85241 -0.00010 0.00000 -0.02557 -0.02557 -2.87798 D30 0.12074 -0.00032 0.00000 -0.02061 -0.02063 0.10011 D31 0.02574 -0.00005 0.00000 -0.00474 -0.00474 0.02100 D32 -3.11821 -0.00008 0.00000 -0.00470 -0.00470 -3.12290 D33 -3.13075 0.00004 0.00000 -0.00162 -0.00163 -3.13238 D34 0.00848 0.00000 0.00000 -0.00158 -0.00158 0.00690 D35 1.03655 -0.00056 0.00000 -0.02020 -0.02023 1.01632 D36 -1.11967 -0.00036 0.00000 -0.01978 -0.01982 -1.13949 D37 -3.09380 -0.00007 0.00000 -0.01111 -0.01104 -3.10485 D38 1.76007 0.00041 0.00000 0.03357 0.03357 1.79364 Item Value Threshold Converged? Maximum Force 0.004139 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.076318 0.001800 NO RMS Displacement 0.016055 0.001200 NO Predicted change in Energy=-3.558784D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.763565 -1.050992 -0.483879 2 6 0 1.621250 -1.531411 0.062867 3 6 0 0.605272 -0.640862 0.618445 4 6 0 0.857698 0.793963 0.551580 5 6 0 2.092754 1.248089 -0.076934 6 6 0 3.007812 0.373979 -0.559728 7 1 0 3.529058 -1.717379 -0.881895 8 1 0 1.428436 -2.601619 0.124772 9 6 0 -0.599730 -1.138696 1.047259 10 6 0 -0.107829 1.696138 0.919308 11 1 0 2.253696 2.325337 -0.132084 12 1 0 3.937865 0.708354 -1.013726 13 16 0 -1.974335 -0.217040 -0.626408 14 8 0 -1.472517 1.145567 -0.526146 15 8 0 -3.237399 -0.733531 -0.205068 16 1 0 -1.236034 -0.616727 1.754493 17 1 0 -0.822124 -2.197784 1.017993 18 1 0 -0.927640 1.464761 1.590003 19 1 0 -0.034710 2.750380 0.679311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354480 0.000000 3 C 2.457957 1.460807 0.000000 4 C 2.847519 2.495840 1.458394 0.000000 5 C 2.429273 2.822673 2.502857 1.458295 0.000000 6 C 1.447741 2.437353 2.861852 2.456498 1.354433 7 H 1.090169 2.137028 3.458097 3.936731 3.391892 8 H 2.134822 1.089199 2.183089 3.469565 3.911809 9 C 3.696462 2.460896 1.372497 2.470823 3.769618 10 C 4.214328 3.760356 2.461829 1.371636 2.456788 11 H 3.432685 3.913119 3.475477 2.182044 1.090600 12 H 2.180601 3.397397 3.948487 3.456146 2.138535 13 S 4.812846 3.889846 2.895454 3.229581 4.357721 14 O 4.771902 4.133345 2.969616 2.591335 3.594920 15 O 6.015819 4.931011 3.931015 4.435715 5.688037 16 H 4.603877 3.444172 2.163699 2.796562 4.232315 17 H 4.053136 2.706731 2.149675 3.462643 4.644289 18 H 4.924936 4.219719 2.779819 2.171572 3.456646 19 H 4.861459 4.632056 3.451638 2.154129 2.711989 6 7 8 9 10 6 C 0.000000 7 H 2.179282 0.000000 8 H 3.437609 2.491560 0.000000 9 C 4.229061 4.593844 2.665443 0.000000 10 C 3.693625 5.303147 4.632721 2.880038 0.000000 11 H 2.135268 4.304918 5.002192 4.640304 2.660473 12 H 1.087621 2.463470 4.306894 5.314981 4.591294 13 S 5.017524 5.709958 4.222480 2.353753 3.087610 14 O 4.546408 5.773973 4.783369 2.907785 2.062726 15 O 6.352561 6.871025 5.036721 2.947843 4.118461 16 H 4.934303 5.555905 3.700701 1.085133 2.705499 17 H 4.875611 4.772122 2.454780 1.082582 3.960125 18 H 4.615077 6.008199 4.922747 2.679567 1.084185 19 H 4.054558 5.924413 5.576038 3.947093 1.083684 11 12 13 14 15 11 H 0.000000 12 H 2.495667 0.000000 13 S 4.958255 5.996706 0.000000 14 O 3.928334 5.449874 1.455531 0.000000 15 O 6.286027 7.363245 1.428153 2.597866 0.000000 16 H 4.938940 6.015656 2.524586 2.891871 2.803388 17 H 5.589452 5.935573 2.820460 3.739702 3.077900 18 H 3.718478 5.569982 2.972625 2.208361 3.659201 19 H 2.464919 4.776777 3.777914 2.468976 4.814247 16 17 18 19 16 H 0.000000 17 H 1.792623 0.000000 18 H 2.110629 3.708445 0.000000 19 H 3.733176 5.021858 1.810939 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 2.728299 -1.124995 -0.455934 2 6 0 1.576716 -1.553643 0.113920 3 6 0 0.588470 -0.615877 0.641101 4 6 0 0.879120 0.808103 0.519789 5 6 0 2.122211 1.204944 -0.131260 6 6 0 3.010454 0.289033 -0.585817 7 1 0 3.473144 -1.826202 -0.832740 8 1 0 1.355465 -2.615194 0.216450 9 6 0 -0.626949 -1.064576 1.094063 10 6 0 -0.059500 1.749169 0.858570 11 1 0 2.311834 2.274644 -0.227143 12 1 0 3.946468 0.580990 -1.056517 13 16 0 -1.986137 -0.168376 -0.605815 14 8 0 -1.447142 1.182858 -0.558673 15 8 0 -3.260144 -0.634411 -0.159341 16 1 0 -1.244708 -0.499719 1.784588 17 1 0 -0.878012 -2.117585 1.105220 18 1 0 -0.881243 1.565113 1.541446 19 1 0 0.040609 2.791443 0.579260 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0197824 0.6902845 0.5919656 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 337.3941653913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo TS PM6 6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001786 -0.000932 -0.001400 Ang= -0.28 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) = -0.371981400542E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-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 0.000070365 0.000098296 -0.000018998 2 6 -0.000093282 0.000029111 0.000099941 3 6 -0.000065927 0.000172631 -0.000191008 4 6 0.000477322 0.000006401 -0.000173264 5 6 -0.000091837 -0.000083631 0.000139425 6 6 0.000007970 -0.000140487 -0.000020498 7 1 -0.000007325 -0.000000539 -0.000001245 8 1 -0.000003786 0.000000149 -0.000011618 9 6 -0.000595073 0.000241794 -0.000300911 10 6 -0.000875038 -0.000055454 -0.000445879 11 1 0.000003787 -0.000004777 -0.000007751 12 1 -0.000002164 0.000005465 -0.000001610 13 16 0.000679953 -0.000414580 0.000414470 14 8 0.000138397 -0.000034519 0.000669165 15 8 0.000086210 -0.000010975 0.000038992 16 1 0.000016567 -0.000057036 -0.000125037 17 1 -0.000079797 0.000137845 -0.000155372 18 1 0.000096151 0.000057052 0.000109220 19 1 0.000237507 0.000053255 -0.000018025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875038 RMS 0.000241524 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 0.002603082 RMS 0.000616462 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 --- -0.13908 0.00161 0.00878 0.00981 0.01183 Eigenvalues --- 0.01527 0.01633 0.02238 0.02305 0.02495 Eigenvalues --- 0.02577 0.02751 0.03045 0.03245 0.04898 Eigenvalues --- 0.05093 0.06658 0.07374 0.07721 0.08773 Eigenvalues --- 0.10218 0.10778 0.10951 0.11151 0.11239 Eigenvalues --- 0.11625 0.14362 0.14951 0.15168 0.16575 Eigenvalues --- 0.20264 0.21319 0.25788 0.26271 0.26372 Eigenvalues --- 0.26561 0.27408 0.27447 0.27931 0.28085 Eigenvalues --- 0.30310 0.40668 0.41574 0.42754 0.45690 Eigenvalues --- 0.49787 0.60641 0.62708 0.65572 0.70289 Eigenvalues --- 0.83681 Eigenvectors required to have negative eigenvalues: R15 R18 D19 D17 R7 1 0.62063 -0.28781 0.27745 0.22561 -0.20962 A29 A26 A28 R9 D25 1 0.20346 -0.18126 0.17491 -0.17059 -0.16097 RFO step: Lambda0=6.741198273D-05 Lambda=-1.87272398D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03902540 RMS(Int)= 0.00104059 Iteration 2 RMS(Cart)= 0.00135723 RMS(Int)= 0.00019359 Iteration 3 RMS(Cart)= 0.00000313 RMS(Int)= 0.00019359 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55960 0.00012 0.00000 0.00072 0.00071 2.56031 R2 2.73583 0.00004 0.00000 -0.00049 -0.00050 2.73534 R3 2.06012 0.00000 0.00000 0.00018 0.00018 2.06030 R4 2.76052 -0.00014 0.00000 -0.00260 -0.00260 2.75792 R5 2.05829 0.00000 0.00000 0.00035 0.00035 2.05863 R6 2.75597 -0.00055 0.00000 0.00135 0.00136 2.75732 R7 2.59364 0.00028 0.00000 0.00459 0.00459 2.59823 R8 2.75578 -0.00021 0.00000 0.00141 0.00142 2.75720 R9 2.59202 -0.00032 0.00000 -0.00456 -0.00456 2.58746 R10 2.55951 0.00011 0.00000 -0.00020 -0.00019 2.55932 R11 2.06093 0.00000 0.00000 0.00023 0.00023 2.06117 R12 2.05531 0.00000 0.00000 0.00053 0.00053 2.05584 R13 2.05060 -0.00012 0.00000 0.00267 0.00267 2.05328 R14 2.04578 -0.00011 0.00000 0.00139 0.00139 2.04717 R15 3.89799 -0.00126 0.00000 0.09777 0.09777 3.99576 R16 2.04881 -0.00002 0.00000 -0.00126 -0.00126 2.04756 R17 2.04787 0.00007 0.00000 -0.00075 -0.00075 2.04711 R18 2.75056 0.00010 0.00000 -0.00126 -0.00126 2.74930 R19 2.69882 -0.00006 0.00000 0.00212 0.00212 2.70093 A1 2.10894 0.00001 0.00000 -0.00042 -0.00045 2.10849 A2 2.12087 -0.00001 0.00000 -0.00008 -0.00007 2.12080 A3 2.05337 0.00000 0.00000 0.00050 0.00052 2.05389 A4 2.12215 -0.00015 0.00000 -0.00057 -0.00060 2.12155 A5 2.11852 0.00008 0.00000 -0.00032 -0.00031 2.11821 A6 2.04234 0.00007 0.00000 0.00092 0.00094 2.04328 A7 2.05100 0.00007 0.00000 0.00240 0.00238 2.05338 A8 2.10403 0.00049 0.00000 0.00023 0.00023 2.10425 A9 2.12133 -0.00059 0.00000 -0.00343 -0.00343 2.11791 A10 2.06318 0.00030 0.00000 -0.00248 -0.00254 2.06063 A11 2.10944 -0.00179 0.00000 0.00426 0.00421 2.11365 A12 2.10237 0.00146 0.00000 0.00062 0.00056 2.10293 A13 2.12332 -0.00023 0.00000 0.00020 0.00019 2.12351 A14 2.04246 0.00012 0.00000 -0.00016 -0.00017 2.04230 A15 2.11735 0.00011 0.00000 0.00002 0.00002 2.11736 A16 2.09736 0.00000 0.00000 0.00090 0.00089 2.09824 A17 2.05866 0.00001 0.00000 -0.00021 -0.00020 2.05846 A18 2.12717 0.00000 0.00000 -0.00070 -0.00069 2.12648 A19 2.14596 0.00005 0.00000 -0.00483 -0.00496 2.14101 A20 2.12558 0.00005 0.00000 -0.00216 -0.00229 2.12330 A21 1.94737 -0.00003 0.00000 -0.00297 -0.00311 1.94426 A22 1.67326 -0.00248 0.00000 -0.01706 -0.01679 1.65647 A23 2.16247 -0.00027 0.00000 0.01035 0.00942 2.17190 A24 2.13294 0.00031 0.00000 -0.00347 -0.00365 2.12928 A25 1.44674 0.00018 0.00000 -0.06313 -0.06283 1.38392 A26 1.72047 0.00198 0.00000 0.04286 0.04284 1.76330 A27 1.97755 0.00004 0.00000 -0.00089 -0.00066 1.97690 A28 2.24356 0.00005 0.00000 -0.00114 -0.00114 2.24242 A29 2.12497 -0.00260 0.00000 -0.00348 -0.00348 2.12149 D1 -0.02046 -0.00012 0.00000 0.00333 0.00331 -0.01715 D2 -3.14127 -0.00022 0.00000 0.00169 0.00168 -3.13959 D3 3.12204 0.00002 0.00000 0.00274 0.00274 3.12478 D4 0.00123 -0.00008 0.00000 0.00111 0.00110 0.00233 D5 0.00439 0.00008 0.00000 0.00967 0.00967 0.01405 D6 -3.13498 0.00012 0.00000 0.01126 0.01127 -3.12370 D7 -3.13808 -0.00005 0.00000 0.01023 0.01022 -3.12786 D8 0.00574 -0.00002 0.00000 0.01182 0.01183 0.01757 D9 0.01099 -0.00006 0.00000 -0.01620 -0.01620 -0.00521 D10 3.02921 -0.00043 0.00000 -0.02361 -0.02362 3.00559 D11 3.13267 0.00004 0.00000 -0.01464 -0.01465 3.11802 D12 -0.13230 -0.00033 0.00000 -0.02205 -0.02206 -0.15436 D13 0.01329 0.00026 0.00000 0.01638 0.01639 0.02968 D14 3.01826 0.00007 0.00000 0.03633 0.03634 3.05460 D15 -3.00363 0.00055 0.00000 0.02359 0.02359 -2.98004 D16 0.00134 0.00037 0.00000 0.04354 0.04354 0.04488 D17 2.76673 0.00022 0.00000 -0.01189 -0.01188 2.75485 D18 0.03461 0.00000 0.00000 0.01916 0.01913 0.05374 D19 -0.50328 -0.00011 0.00000 -0.01917 -0.01914 -0.52242 D20 3.04778 -0.00034 0.00000 0.01188 0.01186 3.05964 D21 -0.02949 -0.00029 0.00000 -0.00427 -0.00427 -0.03376 D22 3.12341 -0.00021 0.00000 -0.01043 -0.01044 3.11297 D23 -3.03504 0.00015 0.00000 -0.02443 -0.02439 -3.05943 D24 0.11786 0.00024 0.00000 -0.03059 -0.03056 0.08731 D25 -1.08665 0.00164 0.00000 0.01076 0.01082 -1.07583 D26 0.40330 0.00019 0.00000 -0.07621 -0.07633 0.32696 D27 -2.90180 0.00084 0.00000 -0.02871 -0.02871 -2.93051 D28 1.91526 0.00136 0.00000 0.03092 0.03102 1.94628 D29 -2.87798 -0.00009 0.00000 -0.05605 -0.05614 -2.93411 D30 0.10011 0.00055 0.00000 -0.00855 -0.00851 0.09160 D31 0.02100 0.00012 0.00000 -0.00893 -0.00891 0.01210 D32 -3.12290 0.00009 0.00000 -0.01059 -0.01058 -3.13348 D33 -3.13238 0.00003 0.00000 -0.00250 -0.00248 -3.13486 D34 0.00690 0.00000 0.00000 -0.00416 -0.00415 0.00275 D35 1.01632 -0.00041 0.00000 -0.07823 -0.07751 0.93881 D36 -1.13949 -0.00034 0.00000 -0.08749 -0.08863 -1.22812 D37 -3.10485 -0.00026 0.00000 -0.07645 -0.07603 3.10231 D38 1.79364 -0.00015 0.00000 0.11231 0.11231 1.90595 Item Value Threshold Converged? Maximum Force 0.002603 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.180352 0.001800 NO RMS Displacement 0.038793 0.001200 NO Predicted change in Energy=-6.747210D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.753628 -1.053758 -0.484833 2 6 0 1.612115 -1.526679 0.070982 3 6 0 0.600383 -0.628802 0.618842 4 6 0 0.861647 0.805299 0.554782 5 6 0 2.095356 1.250416 -0.084471 6 6 0 3.000573 0.369737 -0.573555 7 1 0 3.515974 -1.725617 -0.879936 8 1 0 1.417793 -2.596094 0.144085 9 6 0 -0.616892 -1.116311 1.032358 10 6 0 -0.080849 1.714513 0.954536 11 1 0 2.260321 2.326752 -0.147427 12 1 0 3.924766 0.698424 -1.044049 13 16 0 -1.941764 -0.249557 -0.622330 14 8 0 -1.514648 1.134629 -0.487310 15 8 0 -3.202213 -0.828969 -0.278283 16 1 0 -1.247802 -0.591274 1.744309 17 1 0 -0.842047 -2.175755 1.010927 18 1 0 -0.925113 1.481661 1.592514 19 1 0 0.013862 2.771912 0.739023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354857 0.000000 3 C 2.456655 1.459430 0.000000 4 C 2.848945 2.497075 1.459112 0.000000 5 C 2.429574 2.823109 2.502210 1.459045 0.000000 6 C 1.447477 2.437137 2.860035 2.457206 1.354332 7 H 1.090262 2.137406 3.456879 3.938198 3.392299 8 H 2.135133 1.089382 2.182611 3.470943 3.912412 9 C 3.696781 2.461933 1.374925 2.471182 3.768951 10 C 4.215373 3.761930 2.463309 1.369223 2.455767 11 H 3.432935 3.913669 3.475321 2.182706 1.090722 12 H 2.180465 3.397460 3.946930 3.456932 2.138276 13 S 4.765747 3.839502 2.854267 3.218295 4.340224 14 O 4.796585 4.143779 2.967594 2.615567 3.634256 15 O 5.963660 4.877144 3.912114 4.458676 5.694352 16 H 4.603739 3.442983 2.164226 2.795562 4.232371 17 H 4.052784 2.706974 2.151139 3.463715 4.644016 18 H 4.927155 4.219324 2.780149 2.174136 3.462512 19 H 4.862087 4.634498 3.453013 2.149477 2.706605 6 7 8 9 10 6 C 0.000000 7 H 2.179453 0.000000 8 H 3.437492 2.491729 0.000000 9 C 4.227688 4.594421 2.668095 0.000000 10 C 3.693054 5.304424 4.635093 2.882179 0.000000 11 H 2.135290 4.305221 5.002923 4.639496 2.658992 12 H 1.087903 2.463740 4.307020 5.313321 4.590396 13 S 4.981224 5.659683 4.168962 2.290096 3.131626 14 O 4.580362 5.800201 4.787083 2.860435 2.114465 15 O 6.324447 6.804411 4.964432 2.912771 4.210945 16 H 4.934037 5.555804 3.699381 1.086548 2.702253 17 H 4.873996 4.771828 2.456620 1.083317 3.964440 18 H 4.619442 6.010233 4.920899 2.675487 1.083521 19 H 4.051388 5.925671 5.580364 3.949958 1.083286 11 12 13 14 15 11 H 0.000000 12 H 2.495147 0.000000 13 S 4.951810 5.957574 0.000000 14 O 3.973295 5.485204 1.454864 0.000000 15 O 6.309911 7.328926 1.429272 2.597554 0.000000 16 H 4.939683 6.016122 2.489846 2.833738 2.822606 17 H 5.589189 5.933493 2.754477 3.695368 3.007703 18 H 3.726737 5.575505 2.989352 2.189440 3.744874 19 H 2.455716 4.772197 3.847990 2.553611 4.934004 16 17 18 19 16 H 0.000000 17 H 1.792503 0.000000 18 H 2.103385 3.704299 0.000000 19 H 3.730069 5.028510 1.809660 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 2.695496 -1.172180 -0.428552 2 6 0 1.540097 -1.557840 0.164708 3 6 0 0.572442 -0.583071 0.658068 4 6 0 0.893715 0.831105 0.497146 5 6 0 2.139277 1.179569 -0.178101 6 6 0 3.001786 0.230407 -0.613285 7 1 0 3.424992 -1.900820 -0.782941 8 1 0 1.301259 -2.610743 0.309981 9 6 0 -0.660572 -0.989434 1.110798 10 6 0 -0.005649 1.804404 0.841539 11 1 0 2.349173 2.241304 -0.313524 12 1 0 3.934734 0.487259 -1.110445 13 16 0 -1.962613 -0.177952 -0.589416 14 8 0 -1.475936 1.192514 -0.549435 15 8 0 -3.243298 -0.678674 -0.199617 16 1 0 -1.262076 -0.391842 1.790255 17 1 0 -0.930660 -2.037327 1.161281 18 1 0 -0.853139 1.650737 1.498931 19 1 0 0.131856 2.840186 0.555604 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0000666 0.6962346 0.5947347 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 337.4887230254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo TS PM6 6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.014146 -0.000041 0.004106 Ang= 1.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340044652955E-02 A.U. after 16 cycles NFock= 15 Conv=0.95D-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 -0.000215389 -0.000331509 0.000155582 2 6 0.000414665 -0.000100637 -0.000107114 3 6 -0.001135743 -0.000127489 -0.000358074 4 6 0.000513702 0.000287145 0.001733689 5 6 0.000267069 -0.000036523 -0.000214588 6 6 -0.000050713 0.000428251 -0.000076607 7 1 -0.000005678 0.000001107 -0.000012602 8 1 -0.000043905 0.000011560 -0.000084799 9 6 0.002060681 -0.000833080 0.001726517 10 6 -0.000892859 -0.000565669 -0.001794011 11 1 0.000050225 -0.000006363 0.000086095 12 1 0.000061694 -0.000010584 0.000158110 13 16 -0.002347004 0.001509281 -0.002772929 14 8 0.000612138 -0.000030894 -0.000257871 15 8 0.000089417 -0.000086995 0.000445224 16 1 0.000114200 0.000021786 0.000468003 17 1 0.000128763 -0.000354472 0.000021156 18 1 0.000717650 0.000027244 0.001130690 19 1 -0.000338915 0.000197840 -0.000246469 ------------------------------------------------------------------- Cartesian Forces: Max 0.002772929 RMS 0.000797935 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 0.008904715 RMS 0.001824885 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.15154 0.00516 0.00881 0.00997 0.01183 Eigenvalues --- 0.01558 0.01956 0.02275 0.02304 0.02536 Eigenvalues --- 0.02710 0.02806 0.03044 0.03259 0.04936 Eigenvalues --- 0.05121 0.06663 0.07368 0.07789 0.08779 Eigenvalues --- 0.10223 0.10779 0.10951 0.11157 0.11240 Eigenvalues --- 0.11785 0.14358 0.14951 0.15169 0.16572 Eigenvalues --- 0.20567 0.21519 0.25787 0.26271 0.26372 Eigenvalues --- 0.26564 0.27407 0.27448 0.27940 0.28085 Eigenvalues --- 0.30308 0.40686 0.41573 0.42764 0.45702 Eigenvalues --- 0.49794 0.60728 0.62707 0.65590 0.70309 Eigenvalues --- 0.84008 Eigenvectors required to have negative eigenvalues: R15 R18 D19 R7 D17 1 0.65695 -0.27844 0.24808 -0.20225 0.20203 A29 R9 A28 D25 R6 1 0.20110 -0.16800 0.16311 -0.16289 0.15633 RFO step: Lambda0=4.364259017D-04 Lambda=-1.04670789D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02658543 RMS(Int)= 0.00044696 Iteration 2 RMS(Cart)= 0.00046452 RMS(Int)= 0.00013753 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00013753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56031 -0.00040 0.00000 -0.00080 -0.00081 2.55950 R2 2.73534 -0.00011 0.00000 0.00055 0.00054 2.73588 R3 2.06030 0.00000 0.00000 -0.00017 -0.00017 2.06012 R4 2.75792 0.00044 0.00000 0.00258 0.00258 2.76050 R5 2.05863 -0.00001 0.00000 -0.00026 -0.00026 2.05837 R6 2.75732 0.00163 0.00000 -0.00070 -0.00069 2.75663 R7 2.59823 -0.00096 0.00000 -0.00461 -0.00461 2.59362 R8 2.75720 0.00046 0.00000 -0.00125 -0.00125 2.75595 R9 2.58746 0.00116 0.00000 0.00369 0.00369 2.59115 R10 2.55932 -0.00036 0.00000 0.00004 0.00004 2.55935 R11 2.06117 0.00000 0.00000 -0.00015 -0.00015 2.06102 R12 2.05584 -0.00002 0.00000 -0.00047 -0.00047 2.05537 R13 2.05328 0.00025 0.00000 -0.00248 -0.00248 2.05079 R14 2.04717 0.00032 0.00000 -0.00112 -0.00112 2.04606 R15 3.99576 0.00250 0.00000 -0.07975 -0.07975 3.91602 R16 2.04756 0.00010 0.00000 0.00093 0.00093 2.04849 R17 2.04711 0.00021 0.00000 0.00132 0.00132 2.04843 R18 2.74930 -0.00047 0.00000 -0.00025 -0.00025 2.74905 R19 2.70093 0.00006 0.00000 -0.00239 -0.00239 2.69855 A1 2.10849 -0.00001 0.00000 0.00025 0.00024 2.10873 A2 2.12080 0.00000 0.00000 0.00014 0.00014 2.12095 A3 2.05389 0.00000 0.00000 -0.00039 -0.00038 2.05351 A4 2.12155 0.00051 0.00000 0.00076 0.00075 2.12230 A5 2.11821 -0.00027 0.00000 0.00019 0.00019 2.11840 A6 2.04328 -0.00025 0.00000 -0.00097 -0.00096 2.04232 A7 2.05338 -0.00042 0.00000 -0.00217 -0.00218 2.05120 A8 2.10425 -0.00166 0.00000 -0.00093 -0.00094 2.10331 A9 2.11791 0.00222 0.00000 0.00397 0.00397 2.12187 A10 2.06063 -0.00066 0.00000 0.00190 0.00188 2.06251 A11 2.11365 0.00391 0.00000 -0.00356 -0.00360 2.11006 A12 2.10293 -0.00318 0.00000 0.00014 0.00011 2.10303 A13 2.12351 0.00064 0.00000 0.00016 0.00016 2.12367 A14 2.04230 -0.00031 0.00000 0.00006 0.00005 2.04235 A15 2.11736 -0.00032 0.00000 -0.00024 -0.00025 2.11712 A16 2.09824 -0.00004 0.00000 -0.00077 -0.00077 2.09747 A17 2.05846 0.00002 0.00000 0.00020 0.00020 2.05866 A18 2.12648 0.00002 0.00000 0.00057 0.00057 2.12705 A19 2.14101 -0.00011 0.00000 0.00486 0.00475 2.14576 A20 2.12330 -0.00022 0.00000 0.00212 0.00200 2.12530 A21 1.94426 0.00015 0.00000 0.00306 0.00294 1.94720 A22 1.65647 0.00754 0.00000 0.01777 0.01793 1.67439 A23 2.17190 0.00037 0.00000 -0.00561 -0.00631 2.16558 A24 2.12928 -0.00073 0.00000 0.00096 0.00082 2.13010 A25 1.38392 0.00027 0.00000 0.04889 0.04906 1.43298 A26 1.76330 -0.00595 0.00000 -0.03300 -0.03300 1.73030 A27 1.97690 0.00008 0.00000 0.00076 0.00085 1.97775 A28 2.24242 -0.00008 0.00000 0.00365 0.00365 2.24607 A29 2.12149 0.00890 0.00000 0.00765 0.00765 2.12914 D1 -0.01715 0.00031 0.00000 -0.00272 -0.00273 -0.01988 D2 -3.13959 0.00066 0.00000 -0.00118 -0.00119 -3.14078 D3 3.12478 -0.00012 0.00000 -0.00257 -0.00258 3.12220 D4 0.00233 0.00024 0.00000 -0.00103 -0.00104 0.00130 D5 0.01405 -0.00031 0.00000 -0.00637 -0.00637 0.00769 D6 -3.12370 -0.00040 0.00000 -0.00785 -0.00785 -3.13155 D7 -3.12786 0.00010 0.00000 -0.00651 -0.00651 -3.13437 D8 0.01757 0.00001 0.00000 -0.00799 -0.00799 0.00958 D9 -0.00521 0.00025 0.00000 0.01052 0.01052 0.00531 D10 3.00559 0.00156 0.00000 0.01822 0.01821 3.02381 D11 3.11802 -0.00009 0.00000 0.00906 0.00906 3.12708 D12 -0.15436 0.00122 0.00000 0.01676 0.01675 -0.13761 D13 0.02968 -0.00080 0.00000 -0.00947 -0.00947 0.02021 D14 3.05460 -0.00034 0.00000 -0.02420 -0.02419 3.03041 D15 -2.98004 -0.00181 0.00000 -0.01685 -0.01685 -2.99690 D16 0.04488 -0.00136 0.00000 -0.03157 -0.03157 0.01331 D17 2.75485 -0.00094 0.00000 0.00977 0.00978 2.76463 D18 0.05374 -0.00046 0.00000 -0.01915 -0.01918 0.03456 D19 -0.52242 0.00021 0.00000 0.01728 0.01730 -0.50512 D20 3.05964 0.00068 0.00000 -0.01164 -0.01165 3.04799 D21 -0.03376 0.00081 0.00000 0.00089 0.00088 -0.03288 D22 3.11297 0.00059 0.00000 0.00594 0.00593 3.11891 D23 -3.05943 -0.00013 0.00000 0.01578 0.01580 -3.04363 D24 0.08731 -0.00036 0.00000 0.02083 0.02085 0.10816 D25 -1.07583 -0.00479 0.00000 -0.00656 -0.00651 -1.08234 D26 0.32696 0.00067 0.00000 0.06501 0.06492 0.39188 D27 -2.93051 -0.00249 0.00000 0.02110 0.02111 -2.90940 D28 1.94628 -0.00414 0.00000 -0.02153 -0.02146 1.92482 D29 -2.93411 0.00132 0.00000 0.05003 0.04997 -2.88415 D30 0.09160 -0.00184 0.00000 0.00613 0.00615 0.09775 D31 0.01210 -0.00025 0.00000 0.00712 0.00713 0.01922 D32 -3.13348 -0.00016 0.00000 0.00866 0.00866 -3.12482 D33 -3.13486 -0.00002 0.00000 0.00185 0.00186 -3.13300 D34 0.00275 0.00007 0.00000 0.00340 0.00340 0.00615 D35 0.93881 -0.00013 0.00000 0.04112 0.04168 0.98050 D36 -1.22812 0.00078 0.00000 0.05106 0.05027 -1.17785 D37 3.10231 -0.00008 0.00000 0.03958 0.03980 -3.14107 D38 1.90595 -0.00097 0.00000 -0.07252 -0.07252 1.83344 Item Value Threshold Converged? Maximum Force 0.008905 0.000450 NO RMS Force 0.001825 0.000300 NO Maximum Displacement 0.119921 0.001800 NO RMS Displacement 0.026643 0.001200 NO Predicted change in Energy=-3.205659D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.761504 -1.052519 -0.482846 2 6 0 1.619637 -1.530511 0.066832 3 6 0 0.603691 -0.637677 0.618764 4 6 0 0.858744 0.797029 0.551629 5 6 0 2.092555 1.248153 -0.081682 6 6 0 3.005493 0.372178 -0.564883 7 1 0 3.526879 -1.720593 -0.878257 8 1 0 1.427133 -2.600513 0.133848 9 6 0 -0.603040 -1.133913 1.044515 10 6 0 -0.100573 1.701129 0.929042 11 1 0 2.253905 2.325159 -0.141071 12 1 0 3.933694 0.704866 -1.023961 13 16 0 -1.967765 -0.219515 -0.629621 14 8 0 -1.491121 1.149243 -0.504864 15 8 0 -3.227266 -0.765510 -0.236227 16 1 0 -1.239812 -0.611438 1.751106 17 1 0 -0.826255 -2.192975 1.015200 18 1 0 -0.921713 1.471599 1.598469 19 1 0 -0.020601 2.756334 0.694168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354431 0.000000 3 C 2.458007 1.460796 0.000000 4 C 2.848063 2.496282 1.458746 0.000000 5 C 2.429303 2.822530 2.502738 1.458385 0.000000 6 C 1.447764 2.437187 2.861727 2.456751 1.354352 7 H 1.090171 2.137030 3.458151 3.937250 3.391942 8 H 2.134747 1.089244 2.183099 3.469999 3.911709 9 C 3.695892 2.460375 1.372484 2.471494 3.769455 10 C 4.215150 3.761120 2.462169 1.371177 2.456942 11 H 3.432663 3.913018 3.475479 2.182084 1.090644 12 H 2.180650 3.397293 3.948403 3.456342 2.138421 13 S 4.804313 3.882423 2.888895 3.227671 4.352067 14 O 4.788847 4.145447 2.973863 2.600403 3.609931 15 O 6.000713 4.916252 3.927287 4.444966 5.690274 16 H 4.603871 3.443533 2.163653 2.797582 4.233422 17 H 4.051765 2.705670 2.149618 3.463270 4.643701 18 H 4.926371 4.221023 2.781317 2.172774 3.458128 19 H 4.861361 4.632598 3.451773 2.152310 2.709609 6 7 8 9 10 6 C 0.000000 7 H 2.179389 0.000000 8 H 3.437489 2.491495 0.000000 9 C 4.228472 4.593199 2.664926 0.000000 10 C 3.693991 5.304048 4.633610 2.881540 0.000000 11 H 2.135097 4.304883 5.002137 4.640358 2.660474 12 H 1.087654 2.463652 4.306843 5.314288 4.591522 13 S 5.008750 5.701418 4.216321 2.345491 3.099146 14 O 4.563657 5.792728 4.794249 2.898631 2.072266 15 O 6.344260 6.851486 5.016734 2.943226 4.149502 16 H 4.934969 5.555639 3.699262 1.085233 2.705850 17 H 4.874316 4.770545 2.453697 1.082726 3.962081 18 H 4.616466 6.009512 4.923849 2.682743 1.084014 19 H 4.052981 5.924526 5.577248 3.949177 1.083983 11 12 13 14 15 11 H 0.000000 12 H 2.495303 0.000000 13 S 4.953437 5.986418 0.000000 14 O 3.942124 5.467683 1.454734 0.000000 15 O 6.293213 7.352679 1.428010 2.598585 0.000000 16 H 4.940647 6.016546 2.520195 2.872726 2.814818 17 H 5.589086 5.934035 2.811232 3.731362 3.060813 18 H 3.720095 5.571355 2.986382 2.202759 3.699505 19 H 2.461079 4.774614 3.794673 2.486533 4.853011 16 17 18 19 16 H 0.000000 17 H 1.792720 0.000000 18 H 2.112707 3.711929 0.000000 19 H 3.734365 5.024718 1.811161 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 2.721566 -1.136816 -0.449403 2 6 0 1.570179 -1.554633 0.128715 3 6 0 0.585937 -0.607378 0.646305 4 6 0 0.883529 0.814431 0.512737 5 6 0 2.125350 1.198859 -0.148307 6 6 0 3.007682 0.274663 -0.597332 7 1 0 3.463354 -1.844980 -0.819170 8 1 0 1.346083 -2.614185 0.245272 9 6 0 -0.631805 -1.047013 1.101869 10 6 0 -0.045143 1.763363 0.855115 11 1 0 2.318578 2.266696 -0.257360 12 1 0 3.941844 0.557967 -1.076990 13 16 0 -1.981489 -0.167745 -0.602998 14 8 0 -1.462891 1.190101 -0.543329 15 8 0 -3.253728 -0.656916 -0.177164 16 1 0 -1.246992 -0.474149 1.788239 17 1 0 -0.887025 -2.099038 1.121902 18 1 0 -0.867538 1.589269 1.539545 19 1 0 0.064712 2.804012 0.572273 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0106613 0.6913374 0.5921203 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 337.3390661101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo TS PM6 6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.010884 -0.000259 -0.003436 Ang= -1.31 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) = -0.372510433544E-02 A.U. after 15 cycles NFock= 14 Conv=0.99D-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 0.000019921 0.000000331 0.000022754 2 6 -0.000005463 -0.000014584 -0.000014867 3 6 -0.000105165 0.000018296 -0.000205876 4 6 0.000019600 0.000030883 0.000314426 5 6 -0.000012634 0.000016961 -0.000021360 6 6 -0.000016010 -0.000005995 -0.000027874 7 1 -0.000006794 0.000002498 -0.000014351 8 1 -0.000019318 -0.000000066 -0.000033813 9 6 -0.000054666 0.000038660 0.000096292 10 6 -0.000260689 0.000043930 -0.000318928 11 1 0.000013008 -0.000000756 0.000027441 12 1 0.000019513 -0.000002052 0.000033616 13 16 0.000030084 -0.000094144 0.000117668 14 8 0.000314895 0.000045741 0.000090667 15 8 0.000065723 -0.000020358 0.000090102 16 1 -0.000025042 0.000003128 -0.000099105 17 1 -0.000049858 0.000062405 -0.000090411 18 1 0.000168825 -0.000058882 0.000134408 19 1 -0.000095931 -0.000065995 -0.000100786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318928 RMS 0.000101878 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 0.000860788 RMS 0.000191355 Search for a saddle point. Step number 5 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 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.14513 0.00196 0.00872 0.00986 0.01178 Eigenvalues --- 0.01554 0.01893 0.02260 0.02303 0.02544 Eigenvalues --- 0.02735 0.02795 0.03044 0.03245 0.04951 Eigenvalues --- 0.05091 0.06649 0.07384 0.07822 0.08770 Eigenvalues --- 0.10227 0.10780 0.10951 0.11159 0.11240 Eigenvalues --- 0.11883 0.14366 0.14951 0.15170 0.16574 Eigenvalues --- 0.20603 0.21552 0.25790 0.26271 0.26372 Eigenvalues --- 0.26565 0.27408 0.27449 0.27944 0.28085 Eigenvalues --- 0.30300 0.40693 0.41574 0.42771 0.45720 Eigenvalues --- 0.49804 0.60786 0.62709 0.65620 0.70322 Eigenvalues --- 0.84394 Eigenvectors required to have negative eigenvalues: R15 R18 D19 A29 R7 1 -0.67141 0.27786 -0.23397 -0.20055 0.19857 D17 R9 A28 D25 R6 1 -0.19196 0.16757 -0.16295 0.15462 -0.15442 RFO step: Lambda0=5.701482086D-06 Lambda=-3.19704930D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01959299 RMS(Int)= 0.00027821 Iteration 2 RMS(Cart)= 0.00055918 RMS(Int)= 0.00000994 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55950 0.00003 0.00000 -0.00059 -0.00059 2.55891 R2 2.73588 0.00005 0.00000 0.00082 0.00082 2.73670 R3 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76050 0.00000 0.00000 0.00102 0.00102 2.76152 R5 2.05837 0.00000 0.00000 0.00007 0.00007 2.05844 R6 2.75663 -0.00013 0.00000 0.00235 0.00234 2.75898 R7 2.59362 0.00005 0.00000 -0.00167 -0.00167 2.59195 R8 2.75595 -0.00002 0.00000 0.00148 0.00148 2.75742 R9 2.59115 -0.00025 0.00000 -0.00274 -0.00274 2.58841 R10 2.55935 0.00003 0.00000 -0.00074 -0.00073 2.55862 R11 2.06102 0.00000 0.00000 -0.00002 -0.00002 2.06099 R12 2.05537 0.00000 0.00000 0.00009 0.00009 2.05546 R13 2.05079 -0.00005 0.00000 -0.00018 -0.00018 2.05061 R14 2.04606 -0.00005 0.00000 -0.00048 -0.00048 2.04557 R15 3.91602 -0.00046 0.00000 0.01994 0.01994 3.93596 R16 2.04849 -0.00003 0.00000 -0.00069 -0.00069 2.04780 R17 2.04843 -0.00005 0.00000 -0.00132 -0.00132 2.04711 R18 2.74905 0.00006 0.00000 -0.00326 -0.00326 2.74579 R19 2.69855 -0.00003 0.00000 0.00029 0.00029 2.69883 A1 2.10873 0.00001 0.00000 0.00012 0.00011 2.10884 A2 2.12095 0.00000 0.00000 0.00027 0.00027 2.12122 A3 2.05351 -0.00001 0.00000 -0.00039 -0.00038 2.05313 A4 2.12230 -0.00005 0.00000 0.00054 0.00052 2.12282 A5 2.11840 0.00003 0.00000 -0.00006 -0.00005 2.11834 A6 2.04232 0.00002 0.00000 -0.00046 -0.00045 2.04187 A7 2.05120 0.00002 0.00000 -0.00058 -0.00060 2.05060 A8 2.10331 0.00017 0.00000 -0.00108 -0.00106 2.10225 A9 2.12187 -0.00020 0.00000 0.00171 0.00173 2.12360 A10 2.06251 0.00008 0.00000 -0.00043 -0.00046 2.06205 A11 2.11006 -0.00045 0.00000 -0.00001 0.00000 2.11005 A12 2.10303 0.00035 0.00000 -0.00032 -0.00032 2.10272 A13 2.12367 -0.00007 0.00000 0.00040 0.00038 2.12405 A14 2.04235 0.00004 0.00000 -0.00079 -0.00078 2.04157 A15 2.11712 0.00004 0.00000 0.00037 0.00038 2.11749 A16 2.09747 0.00001 0.00000 0.00016 0.00016 2.09763 A17 2.05866 -0.00001 0.00000 -0.00044 -0.00043 2.05823 A18 2.12705 0.00000 0.00000 0.00027 0.00028 2.12733 A19 2.14576 0.00003 0.00000 0.00095 0.00093 2.14668 A20 2.12530 0.00004 0.00000 0.00182 0.00180 2.12710 A21 1.94720 -0.00001 0.00000 0.00110 0.00108 1.94828 A22 1.67439 -0.00073 0.00000 -0.00920 -0.00920 1.66519 A23 2.16558 -0.00018 0.00000 -0.00314 -0.00315 2.16243 A24 2.13010 0.00017 0.00000 0.00334 0.00331 2.13341 A25 1.43298 0.00013 0.00000 0.00391 0.00390 1.43687 A26 1.73030 0.00047 0.00000 -0.00542 -0.00541 1.72489 A27 1.97775 0.00003 0.00000 0.00142 0.00141 1.97916 A28 2.24607 0.00002 0.00000 -0.00054 -0.00054 2.24553 A29 2.12914 -0.00086 0.00000 -0.00400 -0.00400 2.12515 D1 -0.01988 -0.00005 0.00000 -0.00058 -0.00059 -0.02046 D2 -3.14078 -0.00008 0.00000 -0.00162 -0.00162 3.14078 D3 3.12220 0.00000 0.00000 0.00064 0.00064 3.12284 D4 0.00130 -0.00003 0.00000 -0.00039 -0.00039 0.00090 D5 0.00769 0.00001 0.00000 -0.00726 -0.00726 0.00042 D6 -3.13155 0.00002 0.00000 -0.00819 -0.00819 -3.13974 D7 -3.13437 -0.00003 0.00000 -0.00844 -0.00845 3.14037 D8 0.00958 -0.00003 0.00000 -0.00937 -0.00937 0.00020 D9 0.00531 0.00001 0.00000 0.01202 0.01203 0.01734 D10 3.02381 -0.00011 0.00000 0.01270 0.01270 3.03651 D11 3.12708 0.00004 0.00000 0.01302 0.01302 3.14010 D12 -0.13761 -0.00008 0.00000 0.01370 0.01370 -0.12391 D13 0.02021 0.00006 0.00000 -0.01567 -0.01567 0.00454 D14 3.03041 -0.00005 0.00000 -0.02225 -0.02225 3.00816 D15 -2.99690 0.00016 0.00000 -0.01614 -0.01614 -3.01304 D16 0.01331 0.00004 0.00000 -0.02273 -0.02273 -0.00942 D17 2.76463 0.00013 0.00000 0.01373 0.01373 2.77837 D18 0.03456 -0.00004 0.00000 0.00175 0.00174 0.03630 D19 -0.50512 0.00002 0.00000 0.01426 0.01426 -0.49086 D20 3.04799 -0.00015 0.00000 0.00228 0.00227 3.05026 D21 -0.03288 -0.00010 0.00000 0.00859 0.00859 -0.02429 D22 3.11891 -0.00005 0.00000 0.01098 0.01099 3.12989 D23 -3.04363 0.00008 0.00000 0.01512 0.01512 -3.02850 D24 0.10816 0.00013 0.00000 0.01752 0.01752 0.12567 D25 -1.08234 0.00051 0.00000 0.00762 0.00762 -1.07472 D26 0.39188 0.00018 0.00000 0.00606 0.00607 0.39795 D27 -2.90940 0.00039 0.00000 0.01948 0.01949 -2.88991 D28 1.92482 0.00037 0.00000 0.00088 0.00087 1.92569 D29 -2.88415 0.00003 0.00000 -0.00068 -0.00068 -2.88483 D30 0.09775 0.00025 0.00000 0.01274 0.01274 0.11050 D31 0.01922 0.00006 0.00000 0.00302 0.00302 0.02224 D32 -3.12482 0.00005 0.00000 0.00398 0.00398 -3.12084 D33 -3.13300 0.00001 0.00000 0.00051 0.00051 -3.13249 D34 0.00615 0.00001 0.00000 0.00148 0.00148 0.00762 D35 0.98050 -0.00007 0.00000 0.04150 0.04147 1.02197 D36 -1.17785 0.00004 0.00000 0.04364 0.04364 -1.13421 D37 -3.14107 0.00002 0.00000 0.04129 0.04132 -3.09976 D38 1.83344 -0.00023 0.00000 -0.04986 -0.04986 1.78357 Item Value Threshold Converged? Maximum Force 0.000861 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.085960 0.001800 NO RMS Displacement 0.019466 0.001200 NO Predicted change in Energy=-1.333755D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.758408 -1.049941 -0.489178 2 6 0 1.614030 -1.527805 0.054586 3 6 0 0.602803 -0.636151 0.618388 4 6 0 0.859783 0.799659 0.555351 5 6 0 2.099738 1.250293 -0.068033 6 6 0 3.010893 0.374604 -0.554023 7 1 0 3.519555 -1.717325 -0.893789 8 1 0 1.414682 -2.597392 0.107251 9 6 0 -0.599688 -1.134255 1.051046 10 6 0 -0.103337 1.703195 0.918908 11 1 0 2.267007 2.327002 -0.114892 12 1 0 3.944736 0.706587 -1.002154 13 16 0 -1.973720 -0.236009 -0.622725 14 8 0 -1.474376 1.125926 -0.538882 15 8 0 -3.233122 -0.752670 -0.190739 16 1 0 -1.237449 -0.610095 1.755344 17 1 0 -0.824006 -2.192801 1.021001 18 1 0 -0.929681 1.472236 1.580807 19 1 0 -0.031168 2.755470 0.671896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354118 0.000000 3 C 2.458569 1.461336 0.000000 4 C 2.849006 2.497347 1.459987 0.000000 5 C 2.429462 2.822902 2.504128 1.459166 0.000000 6 C 1.448199 2.437374 2.862704 2.457368 1.353965 7 H 1.090163 2.136903 3.458766 3.938223 3.391830 8 H 2.134463 1.089279 2.183317 3.471118 3.912123 9 C 3.695430 2.459341 1.371599 2.473013 3.771645 10 C 4.213318 3.759756 2.462009 1.369727 2.456158 11 H 3.432973 3.913392 3.476716 2.182265 1.090632 12 H 2.180805 3.397264 3.949383 3.457082 2.138274 13 S 4.803473 3.872911 2.887723 3.238705 4.371479 14 O 4.759552 4.114942 2.959537 2.598479 3.607139 15 O 6.006320 4.914866 3.922063 4.440524 5.697922 16 H 4.604153 3.444663 2.163302 2.797458 4.233505 17 H 4.052217 2.705586 2.149660 3.465082 4.646414 18 H 4.924248 4.219012 2.778498 2.169355 3.456199 19 H 4.859113 4.629708 3.450779 2.152342 2.711792 6 7 8 9 10 6 C 0.000000 7 H 2.179529 0.000000 8 H 3.437722 2.491403 0.000000 9 C 4.229562 4.592440 2.662555 0.000000 10 C 3.692304 5.301997 4.632302 2.883566 0.000000 11 H 2.134961 4.304897 5.002545 4.643022 2.660152 12 H 1.087702 2.463306 4.306766 5.315648 4.590272 13 S 5.022343 5.695949 4.194074 2.344423 3.104106 14 O 4.547785 5.757550 4.756810 2.898512 2.082820 15 O 6.355348 6.857367 5.009379 2.936429 4.130151 16 H 4.934696 5.556343 3.701264 1.085136 2.708717 17 H 4.876343 4.770641 2.451602 1.082470 3.963405 18 H 4.614155 6.007714 4.922324 2.680175 1.083650 19 H 4.052843 5.921562 5.573368 3.949295 1.083284 11 12 13 14 15 11 H 0.000000 12 H 2.495546 0.000000 13 S 4.981032 6.005045 0.000000 14 O 3.952252 5.455020 1.453011 0.000000 15 O 6.304091 7.369496 1.428162 2.596828 0.000000 16 H 4.940196 6.016020 2.517389 2.886759 2.791106 17 H 5.592248 5.936372 2.802269 3.724267 3.057144 18 H 3.718177 5.569367 2.977192 2.215785 3.659839 19 H 2.466624 4.775791 3.794534 2.490832 4.827390 16 17 18 19 16 H 0.000000 17 H 1.793085 0.000000 18 H 2.112176 3.709049 0.000000 19 H 3.735773 5.023530 1.811114 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 2.715426 -1.141354 -0.452534 2 6 0 1.558355 -1.555708 0.115914 3 6 0 0.581001 -0.606321 0.644065 4 6 0 0.886287 0.815762 0.517407 5 6 0 2.137532 1.196195 -0.129759 6 6 0 3.015827 0.269556 -0.580490 7 1 0 3.451308 -1.851340 -0.830494 8 1 0 1.323057 -2.614551 0.215998 9 6 0 -0.635421 -1.043733 1.102618 10 6 0 -0.043641 1.766654 0.844803 11 1 0 2.341043 2.263498 -0.224231 12 1 0 3.958034 0.549611 -1.046228 13 16 0 -1.986950 -0.172742 -0.603566 14 8 0 -1.441179 1.173688 -0.581177 15 8 0 -3.260885 -0.626766 -0.144657 16 1 0 -1.251278 -0.467928 1.785764 17 1 0 -0.895736 -2.094298 1.119683 18 1 0 -0.873852 1.593098 1.519285 19 1 0 0.062938 2.804100 0.551798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0201577 0.6905302 0.5921962 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 337.4097926189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo TS PM6 6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001369 0.000359 0.001579 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.369899464670E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 0.000057129 0.000123304 -0.000077068 2 6 -0.000101915 0.000030752 0.000139273 3 6 0.000553688 0.000168650 0.000084870 4 6 0.000556609 -0.000557239 -0.000553980 5 6 -0.000135786 -0.000008732 0.000213321 6 6 0.000081143 -0.000151516 0.000018823 7 1 0.000009679 -0.000004577 0.000026329 8 1 0.000030617 0.000000702 0.000053810 9 6 -0.000317763 0.000040192 -0.000030737 10 6 -0.000587908 -0.000111362 -0.000283949 11 1 -0.000019334 -0.000000539 -0.000049051 12 1 -0.000034664 0.000004477 -0.000054671 13 16 -0.000114381 -0.000539189 -0.000489288 14 8 -0.000197135 0.000774891 0.000374508 15 8 -0.000088688 0.000011763 -0.000066055 16 1 0.000126234 -0.000058699 0.000287673 17 1 0.000070046 -0.000111261 0.000100910 18 1 -0.000187714 0.000142320 0.000030912 19 1 0.000300143 0.000246064 0.000274369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774891 RMS 0.000255447 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 0.001311845 RMS 0.000311788 Search for a saddle point. Step number 6 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.12064 0.00485 0.00753 0.00936 0.01158 Eigenvalues --- 0.01514 0.01742 0.02222 0.02294 0.02488 Eigenvalues --- 0.02670 0.02743 0.03043 0.03239 0.04898 Eigenvalues --- 0.05055 0.06585 0.07393 0.07807 0.08777 Eigenvalues --- 0.10228 0.10781 0.10951 0.11160 0.11240 Eigenvalues --- 0.12137 0.14362 0.14951 0.15164 0.16572 Eigenvalues --- 0.20561 0.21360 0.25790 0.26271 0.26368 Eigenvalues --- 0.26560 0.27408 0.27448 0.27939 0.28085 Eigenvalues --- 0.30247 0.40690 0.41579 0.42749 0.45723 Eigenvalues --- 0.49888 0.60952 0.62712 0.65703 0.70352 Eigenvalues --- 0.85375 Eigenvectors required to have negative eigenvalues: R15 R18 D19 A29 R7 1 -0.68143 0.27630 -0.23898 -0.19892 0.19612 D17 A28 R9 R6 A26 1 -0.19535 -0.17530 0.16326 -0.15203 0.14989 RFO step: Lambda0=2.576433874D-06 Lambda=-5.89519913D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01362828 RMS(Int)= 0.00015416 Iteration 2 RMS(Cart)= 0.00031750 RMS(Int)= 0.00000478 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55891 0.00004 0.00000 0.00028 0.00028 2.55919 R2 2.73670 -0.00015 0.00000 -0.00042 -0.00041 2.73629 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76152 -0.00009 0.00000 -0.00044 -0.00045 2.76108 R5 2.05844 0.00000 0.00000 -0.00005 -0.00005 2.05839 R6 2.75898 -0.00009 0.00000 -0.00130 -0.00130 2.75768 R7 2.59195 0.00027 0.00000 0.00056 0.00056 2.59251 R8 2.75742 -0.00012 0.00000 -0.00092 -0.00092 2.75651 R9 2.58841 0.00092 0.00000 0.00170 0.00170 2.59011 R10 2.55862 0.00007 0.00000 0.00042 0.00042 2.55904 R11 2.06099 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.05546 -0.00001 0.00000 -0.00007 -0.00007 2.05539 R13 2.05061 0.00008 0.00000 -0.00011 -0.00011 2.05050 R14 2.04557 0.00009 0.00000 0.00024 0.00024 2.04582 R15 3.93596 0.00032 0.00000 -0.01241 -0.01241 3.92355 R16 2.04780 0.00013 0.00000 0.00048 0.00048 2.04829 R17 2.04711 0.00020 0.00000 0.00100 0.00100 2.04811 R18 2.74579 0.00060 0.00000 0.00185 0.00185 2.74764 R19 2.69883 0.00005 0.00000 -0.00053 -0.00053 2.69831 A1 2.10884 -0.00004 0.00000 -0.00006 -0.00006 2.10878 A2 2.12122 0.00001 0.00000 -0.00015 -0.00015 2.12108 A3 2.05313 0.00002 0.00000 0.00020 0.00021 2.05333 A4 2.12282 0.00003 0.00000 -0.00031 -0.00032 2.12250 A5 2.11834 -0.00002 0.00000 0.00009 0.00009 2.11844 A6 2.04187 -0.00001 0.00000 0.00021 0.00022 2.04208 A7 2.05060 0.00002 0.00000 0.00036 0.00035 2.05095 A8 2.10225 -0.00008 0.00000 0.00072 0.00073 2.10298 A9 2.12360 0.00008 0.00000 -0.00102 -0.00101 2.12259 A10 2.06205 -0.00004 0.00000 0.00027 0.00026 2.06231 A11 2.11005 0.00042 0.00000 0.00014 0.00014 2.11019 A12 2.10272 -0.00034 0.00000 0.00018 0.00018 2.10290 A13 2.12405 0.00006 0.00000 -0.00019 -0.00020 2.12386 A14 2.04157 -0.00002 0.00000 0.00049 0.00049 2.04206 A15 2.11749 -0.00004 0.00000 -0.00028 -0.00028 2.11722 A16 2.09763 -0.00003 0.00000 -0.00007 -0.00007 2.09755 A17 2.05823 0.00002 0.00000 0.00023 0.00023 2.05846 A18 2.12733 0.00001 0.00000 -0.00016 -0.00016 2.12716 A19 2.14668 -0.00008 0.00000 -0.00013 -0.00013 2.14655 A20 2.12710 -0.00007 0.00000 -0.00088 -0.00088 2.12622 A21 1.94828 0.00003 0.00000 -0.00038 -0.00039 1.94789 A22 1.66519 0.00122 0.00000 0.00776 0.00775 1.67295 A23 2.16243 0.00014 0.00000 0.00209 0.00208 2.16451 A24 2.13341 -0.00017 0.00000 -0.00240 -0.00242 2.13099 A25 1.43687 -0.00008 0.00000 -0.00266 -0.00266 1.43421 A26 1.72489 -0.00069 0.00000 0.00347 0.00347 1.72836 A27 1.97916 -0.00004 0.00000 -0.00090 -0.00091 1.97825 A28 2.24553 -0.00004 0.00000 0.00130 0.00130 2.24683 A29 2.12515 0.00131 0.00000 0.00335 0.00335 2.12849 D1 -0.02046 0.00008 0.00000 0.00030 0.00030 -0.02016 D2 3.14078 0.00015 0.00000 0.00110 0.00110 -3.14130 D3 3.12284 -0.00001 0.00000 -0.00057 -0.00057 3.12227 D4 0.00090 0.00006 0.00000 0.00023 0.00023 0.00113 D5 0.00042 -0.00004 0.00000 0.00458 0.00458 0.00500 D6 -3.13974 -0.00003 0.00000 0.00511 0.00511 -3.13463 D7 3.14037 0.00005 0.00000 0.00542 0.00542 -3.13740 D8 0.00020 0.00005 0.00000 0.00595 0.00595 0.00616 D9 0.01734 0.00001 0.00000 -0.00752 -0.00752 0.00982 D10 3.03651 0.00023 0.00000 -0.00699 -0.00699 3.02952 D11 3.14010 -0.00006 0.00000 -0.00829 -0.00829 3.13181 D12 -0.12391 0.00016 0.00000 -0.00776 -0.00776 -0.13167 D13 0.00454 -0.00014 0.00000 0.00989 0.00989 0.01444 D14 3.00816 0.00007 0.00000 0.01479 0.01479 3.02295 D15 -3.01304 -0.00034 0.00000 0.00922 0.00922 -3.00381 D16 -0.00942 -0.00013 0.00000 0.01412 0.01412 0.00470 D17 2.77837 -0.00037 0.00000 -0.00759 -0.00759 2.77078 D18 0.03630 0.00001 0.00000 -0.00314 -0.00314 0.03316 D19 -0.49086 -0.00016 0.00000 -0.00693 -0.00693 -0.49779 D20 3.05026 0.00023 0.00000 -0.00249 -0.00249 3.04778 D21 -0.02429 0.00018 0.00000 -0.00551 -0.00551 -0.02979 D22 3.12989 0.00009 0.00000 -0.00697 -0.00697 3.12292 D23 -3.02850 -0.00009 0.00000 -0.01038 -0.01038 -3.03888 D24 0.12567 -0.00018 0.00000 -0.01184 -0.01184 0.11383 D25 -1.07472 -0.00084 0.00000 -0.00460 -0.00461 -1.07933 D26 0.39795 -0.00012 0.00000 -0.00258 -0.00258 0.39537 D27 -2.88991 -0.00079 0.00000 -0.01341 -0.01340 -2.90331 D28 1.92569 -0.00060 0.00000 0.00041 0.00041 1.92609 D29 -2.88483 0.00012 0.00000 0.00244 0.00244 -2.88239 D30 0.11050 -0.00055 0.00000 -0.00839 -0.00839 0.10211 D31 0.02224 -0.00010 0.00000 -0.00181 -0.00181 0.02043 D32 -3.12084 -0.00010 0.00000 -0.00237 -0.00237 -3.12321 D33 -3.13249 0.00000 0.00000 -0.00028 -0.00028 -3.13277 D34 0.00762 0.00000 0.00000 -0.00084 -0.00084 0.00679 D35 1.02197 -0.00020 0.00000 -0.03192 -0.03193 0.99004 D36 -1.13421 -0.00021 0.00000 -0.03320 -0.03320 -1.16741 D37 -3.09976 -0.00022 0.00000 -0.03170 -0.03168 -3.13144 D38 1.78357 0.00020 0.00000 0.03567 0.03567 1.81924 Item Value Threshold Converged? Maximum Force 0.001312 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.062564 0.001800 NO RMS Displacement 0.013702 0.001200 NO Predicted change in Energy=-2.837568D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.760448 -1.051886 -0.485068 2 6 0 1.617732 -1.529772 0.062530 3 6 0 0.603386 -0.637235 0.618671 4 6 0 0.859063 0.797971 0.552590 5 6 0 2.095100 1.248777 -0.077281 6 6 0 3.007448 0.372840 -0.561199 7 1 0 3.524390 -1.719743 -0.883578 8 1 0 1.422786 -2.599634 0.124664 9 6 0 -0.601080 -1.134129 1.048156 10 6 0 -0.101297 1.702023 0.925442 11 1 0 2.258575 2.325682 -0.132440 12 1 0 3.937745 0.705202 -1.016276 13 16 0 -1.970874 -0.223846 -0.628899 14 8 0 -1.488692 1.143087 -0.514542 15 8 0 -3.228929 -0.764291 -0.223846 16 1 0 -1.238678 -0.610558 1.752948 17 1 0 -0.825235 -2.192842 1.018128 18 1 0 -0.923289 1.472578 1.593678 19 1 0 -0.023512 2.756302 0.686483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354266 0.000000 3 C 2.458270 1.461100 0.000000 4 C 2.848503 2.496823 1.459299 0.000000 5 C 2.429409 2.822722 2.503318 1.458681 0.000000 6 C 1.447981 2.437268 2.862142 2.456994 1.354187 7 H 1.090161 2.136950 3.458445 3.937694 3.391917 8 H 2.134627 1.089252 2.183225 3.470537 3.911912 9 C 3.695593 2.459902 1.371896 2.471965 3.770177 10 C 4.214634 3.760875 2.462278 1.370628 2.456633 11 H 3.432811 3.913211 3.476017 2.182155 1.090638 12 H 2.180727 3.397262 3.948815 3.456622 2.138348 13 S 4.805387 3.880930 2.890353 3.232425 4.359478 14 O 4.782673 4.138485 2.971617 2.601889 3.611915 15 O 6.001965 4.915089 3.925890 4.444681 5.693786 16 H 4.603965 3.444060 2.163445 2.797380 4.233313 17 H 4.051975 2.705720 2.149520 3.463892 4.644676 18 H 4.925852 4.220818 2.780770 2.171574 3.457290 19 H 4.860583 4.631785 3.451622 2.152191 2.710071 6 7 8 9 10 6 C 0.000000 7 H 2.179463 0.000000 8 H 3.437609 2.491485 0.000000 9 C 4.228765 4.592825 2.663940 0.000000 10 C 3.693390 5.303457 4.633393 2.882464 0.000000 11 H 2.135004 4.304877 5.002338 4.641306 2.660275 12 H 1.087664 2.463500 4.306821 5.314692 4.591056 13 S 5.014410 5.700921 4.210601 2.348929 3.101655 14 O 4.561878 5.784719 4.784689 2.900964 2.076253 15 O 6.348170 6.852405 5.012823 2.942849 4.145558 16 H 4.934768 5.555932 3.700152 1.085076 2.706738 17 H 4.875085 4.770697 2.453030 1.082599 3.962657 18 H 4.615584 6.009123 4.923919 2.682598 1.083906 19 H 4.052694 5.923486 5.576152 3.949664 1.083816 11 12 13 14 15 11 H 0.000000 12 H 2.495343 0.000000 13 S 4.963346 5.993745 0.000000 14 O 3.947980 5.467148 1.453988 0.000000 15 O 6.298332 7.358571 1.427883 2.598272 0.000000 16 H 4.940342 6.016244 2.521676 2.877375 2.809350 17 H 5.590237 5.934934 2.811073 3.730640 3.059575 18 H 3.719076 5.570492 2.985822 2.207450 3.690928 19 H 2.462517 4.774721 3.795225 2.488308 4.847471 16 17 18 19 16 H 0.000000 17 H 1.792908 0.000000 18 H 2.112887 3.711627 0.000000 19 H 3.734933 5.024617 1.811228 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 2.719703 -1.138564 -0.451134 2 6 0 1.566642 -1.555150 0.124143 3 6 0 0.584898 -0.607046 0.645765 4 6 0 0.884936 0.814974 0.513899 5 6 0 2.129813 1.197899 -0.142911 6 6 0 3.010665 0.272818 -0.592520 7 1 0 3.459378 -1.847370 -0.823863 8 1 0 1.338725 -2.614472 0.235329 9 6 0 -0.631348 -1.045928 1.104271 10 6 0 -0.043842 1.764692 0.851582 11 1 0 2.326548 2.265559 -0.247257 12 1 0 3.947540 0.554948 -1.067581 13 16 0 -1.984276 -0.168482 -0.603692 14 8 0 -1.458659 1.186250 -0.553597 15 8 0 -3.255628 -0.650245 -0.167321 16 1 0 -1.247007 -0.471527 1.788681 17 1 0 -0.888789 -2.097304 1.123065 18 1 0 -0.867668 1.591408 1.534323 19 1 0 0.065182 2.804271 0.565149 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0121792 0.6907598 0.5918631 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 337.3196161062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo TS PM6 6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000967 -0.000360 -0.001113 Ang= -0.17 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) = -0.372780465358E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-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 0.000017748 0.000020847 -0.000005375 2 6 -0.000028572 0.000004054 0.000005822 3 6 0.000063250 0.000028960 -0.000039256 4 6 0.000058141 -0.000050889 0.000025013 5 6 -0.000028120 0.000002576 0.000000858 6 6 0.000005106 -0.000026936 -0.000005335 7 1 -0.000000274 0.000000644 -0.000001152 8 1 -0.000001894 -0.000000439 -0.000002366 9 6 -0.000090721 0.000015695 -0.000003829 10 6 -0.000086916 0.000020582 -0.000077949 11 1 0.000000594 0.000000102 0.000002705 12 1 0.000001711 -0.000000564 0.000001511 13 16 0.000044778 -0.000092111 0.000024858 14 8 0.000046005 0.000089174 0.000059731 15 8 0.000002226 -0.000005734 0.000014268 16 1 -0.000004684 0.000004240 -0.000012902 17 1 -0.000003730 0.000004578 -0.000001538 18 1 0.000003863 -0.000015054 0.000000224 19 1 0.000001490 0.000000277 0.000014711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092111 RMS 0.000033628 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 0.000255073 RMS 0.000054239 Search for a saddle point. Step number 7 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.12766 0.00430 0.00675 0.00933 0.01150 Eigenvalues --- 0.01491 0.01822 0.02211 0.02278 0.02443 Eigenvalues --- 0.02728 0.02781 0.03041 0.03228 0.04923 Eigenvalues --- 0.05040 0.06569 0.07366 0.07852 0.08766 Eigenvalues --- 0.10230 0.10781 0.10951 0.11162 0.11241 Eigenvalues --- 0.12221 0.14360 0.14951 0.15164 0.16572 Eigenvalues --- 0.20765 0.21543 0.25791 0.26271 0.26365 Eigenvalues --- 0.26559 0.27408 0.27450 0.27942 0.28085 Eigenvalues --- 0.30157 0.40710 0.41575 0.42725 0.45733 Eigenvalues --- 0.49850 0.61010 0.62713 0.65716 0.70368 Eigenvalues --- 0.85763 Eigenvectors required to have negative eigenvalues: R15 R18 D19 A29 R7 1 -0.71198 0.27597 -0.20882 -0.19852 0.19026 D17 R9 A28 R6 A26 1 -0.17585 0.16501 -0.16441 -0.15089 0.14287 RFO step: Lambda0=6.587787602D-07 Lambda=-6.47094690D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086617 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55919 0.00002 0.00000 -0.00001 -0.00001 2.55918 R2 2.73629 0.00000 0.00000 0.00002 0.00002 2.73631 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76108 -0.00002 0.00000 0.00000 0.00000 2.76108 R5 2.05839 0.00000 0.00000 0.00001 0.00001 2.05839 R6 2.75768 -0.00007 0.00000 0.00014 0.00014 2.75782 R7 2.59251 0.00007 0.00000 -0.00006 -0.00006 2.59245 R8 2.75651 -0.00002 0.00000 0.00004 0.00004 2.75655 R9 2.59011 0.00000 0.00000 -0.00014 -0.00014 2.58997 R10 2.55904 0.00002 0.00000 -0.00002 -0.00002 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.05050 0.00000 0.00000 0.00001 0.00001 2.05050 R14 2.04582 0.00000 0.00000 -0.00001 -0.00001 2.04581 R15 3.92355 -0.00013 0.00000 0.00220 0.00220 3.92575 R16 2.04829 0.00000 0.00000 0.00003 0.00003 2.04831 R17 2.04811 0.00000 0.00000 -0.00006 -0.00006 2.04805 R18 2.74764 0.00007 0.00000 -0.00004 -0.00004 2.74760 R19 2.69831 0.00000 0.00000 -0.00001 -0.00001 2.69830 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 A3 2.05333 0.00000 0.00000 -0.00001 -0.00001 2.05332 A4 2.12250 -0.00002 0.00000 -0.00001 -0.00001 2.12249 A5 2.11844 0.00001 0.00000 0.00001 0.00001 2.11845 A6 2.04208 0.00001 0.00000 0.00000 0.00000 2.04208 A7 2.05095 0.00001 0.00000 0.00003 0.00003 2.05098 A8 2.10298 0.00006 0.00000 0.00001 0.00001 2.10299 A9 2.12259 -0.00008 0.00000 -0.00004 -0.00004 2.12255 A10 2.06231 0.00003 0.00000 -0.00007 -0.00007 2.06225 A11 2.11019 -0.00016 0.00000 -0.00007 -0.00007 2.11013 A12 2.10290 0.00012 0.00000 0.00012 0.00012 2.10302 A13 2.12386 -0.00003 0.00000 0.00002 0.00002 2.12387 A14 2.04206 0.00001 0.00000 -0.00004 -0.00004 2.04202 A15 2.11722 0.00001 0.00000 0.00002 0.00002 2.11724 A16 2.09755 0.00000 0.00000 0.00003 0.00003 2.09758 A17 2.05846 0.00000 0.00000 -0.00003 -0.00003 2.05844 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A19 2.14655 0.00000 0.00000 0.00005 0.00005 2.14660 A20 2.12622 0.00001 0.00000 0.00013 0.00013 2.12635 A21 1.94789 0.00000 0.00000 0.00006 0.00006 1.94796 A22 1.67295 -0.00019 0.00000 0.00006 0.00006 1.67301 A23 2.16451 -0.00005 0.00000 -0.00012 -0.00012 2.16439 A24 2.13099 0.00006 0.00000 0.00023 0.00023 2.13122 A25 1.43421 0.00001 0.00000 -0.00128 -0.00128 1.43293 A26 1.72836 0.00014 0.00000 0.00074 0.00074 1.72910 A27 1.97825 0.00000 0.00000 -0.00004 -0.00004 1.97820 A28 2.24683 0.00000 0.00000 0.00006 0.00006 2.24690 A29 2.12849 -0.00026 0.00000 -0.00026 -0.00026 2.12823 D1 -0.02016 -0.00001 0.00000 0.00004 0.00004 -0.02012 D2 -3.14130 -0.00002 0.00000 -0.00006 -0.00006 -3.14136 D3 3.12227 0.00000 0.00000 0.00010 0.00010 3.12237 D4 0.00113 -0.00001 0.00000 0.00000 0.00000 0.00112 D5 0.00500 0.00000 0.00000 -0.00019 -0.00019 0.00481 D6 -3.13463 0.00001 0.00000 -0.00022 -0.00022 -3.13485 D7 -3.13740 -0.00001 0.00000 -0.00025 -0.00025 -3.13765 D8 0.00616 0.00000 0.00000 -0.00027 -0.00027 0.00588 D9 0.00982 0.00000 0.00000 0.00026 0.00026 0.01008 D10 3.02952 -0.00003 0.00000 0.00027 0.00027 3.02979 D11 3.13181 0.00001 0.00000 0.00036 0.00036 3.13218 D12 -0.13167 -0.00002 0.00000 0.00037 0.00037 -0.13130 D13 0.01444 0.00002 0.00000 -0.00042 -0.00042 0.01402 D14 3.02295 0.00000 0.00000 -0.00049 -0.00049 3.02245 D15 -3.00381 0.00004 0.00000 -0.00043 -0.00043 -3.00424 D16 0.00470 0.00002 0.00000 -0.00050 -0.00050 0.00419 D17 2.77078 0.00002 0.00000 0.00134 0.00134 2.77212 D18 0.03316 0.00001 0.00000 0.00059 0.00059 0.03375 D19 -0.49779 0.00000 0.00000 0.00135 0.00135 -0.49644 D20 3.04778 -0.00002 0.00000 0.00061 0.00061 3.04838 D21 -0.02979 -0.00002 0.00000 0.00029 0.00029 -0.02950 D22 3.12292 -0.00002 0.00000 0.00034 0.00034 3.12326 D23 -3.03888 0.00002 0.00000 0.00038 0.00038 -3.03850 D24 0.11383 0.00003 0.00000 0.00043 0.00043 0.11426 D25 -1.07933 0.00012 0.00000 0.00041 0.00041 -1.07891 D26 0.39537 0.00001 0.00000 -0.00110 -0.00110 0.39427 D27 -2.90331 0.00006 0.00000 -0.00058 -0.00058 -2.90389 D28 1.92609 0.00009 0.00000 0.00032 0.00032 1.92641 D29 -2.88239 -0.00002 0.00000 -0.00119 -0.00119 -2.88358 D30 0.10211 0.00003 0.00000 -0.00067 -0.00067 0.10144 D31 0.02043 0.00001 0.00000 0.00002 0.00002 0.02044 D32 -3.12321 0.00001 0.00000 0.00005 0.00005 -3.12316 D33 -3.13277 0.00000 0.00000 -0.00004 -0.00004 -3.13280 D34 0.00679 0.00000 0.00000 -0.00001 -0.00001 0.00678 D35 0.99004 -0.00005 0.00000 -0.00131 -0.00131 0.98873 D36 -1.16741 -0.00002 0.00000 -0.00114 -0.00114 -1.16855 D37 -3.13144 -0.00001 0.00000 -0.00089 -0.00089 -3.13233 D38 1.81924 -0.00003 0.00000 0.00111 0.00111 1.82035 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.003973 0.001800 NO RMS Displacement 0.000866 0.001200 YES Predicted change in Energy= 5.844410D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.760030 -1.051928 -0.485486 2 6 0 1.617316 -1.529645 0.062248 3 6 0 0.603366 -0.636970 0.618894 4 6 0 0.859265 0.798276 0.552876 5 6 0 2.095416 1.248845 -0.076990 6 6 0 3.007444 0.372760 -0.561217 7 1 0 3.523653 -1.719874 -0.884462 8 1 0 1.422027 -2.599468 0.124037 9 6 0 -0.600993 -1.133657 1.048816 10 6 0 -0.101000 1.702334 0.925678 11 1 0 2.259227 2.325718 -0.131820 12 1 0 3.937830 0.704956 -1.016247 13 16 0 -1.970291 -0.224592 -0.629359 14 8 0 -1.489507 1.142784 -0.514674 15 8 0 -3.227947 -0.766394 -0.224901 16 1 0 -1.238798 -0.609504 1.752993 17 1 0 -0.825290 -2.192352 1.019336 18 1 0 -0.923585 1.472522 1.593081 19 1 0 -0.023073 2.756714 0.687361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354261 0.000000 3 C 2.458261 1.461102 0.000000 4 C 2.848571 2.496912 1.459374 0.000000 5 C 2.429432 2.822760 2.503351 1.458702 0.000000 6 C 1.447994 2.437276 2.862134 2.457018 1.354178 7 H 1.090162 2.136953 3.458444 3.937763 3.391926 8 H 2.134631 1.089255 2.183229 3.470629 3.911953 9 C 3.695570 2.459881 1.371864 2.471978 3.770196 10 C 4.214598 3.760825 2.462232 1.370552 2.456672 11 H 3.432838 3.913252 3.476056 2.182151 1.090640 12 H 2.180725 3.397261 3.948811 3.456648 2.138343 13 S 4.804282 3.879743 2.889966 3.232697 4.359599 14 O 4.782905 4.138486 2.971972 2.602899 3.613099 15 O 6.000442 4.913408 3.925264 4.445046 5.693967 16 H 4.604036 3.444222 2.163447 2.797140 4.233117 17 H 4.052108 2.705831 2.149564 3.463982 4.644814 18 H 4.925679 4.220502 2.780391 2.171449 3.457389 19 H 4.860760 4.631902 3.451696 2.152229 2.710331 6 7 8 9 10 6 C 0.000000 7 H 2.179467 0.000000 8 H 3.437624 2.491503 0.000000 9 C 4.228749 4.592811 2.663912 0.000000 10 C 3.693379 5.303416 4.633329 2.882360 0.000000 11 H 2.135007 4.304887 5.002382 4.641340 2.660373 12 H 1.087669 2.463475 4.306824 5.314687 4.591077 13 S 5.013913 5.699506 4.208974 2.348967 3.102488 14 O 4.562639 5.784749 4.784290 2.901059 2.077417 15 O 6.347510 6.850419 5.010407 2.942469 4.146835 16 H 4.934671 5.556080 3.700465 1.085080 2.706220 17 H 4.875223 4.770848 2.453107 1.082596 3.962568 18 H 4.615568 6.008955 4.923524 2.681876 1.083922 19 H 4.052927 5.923658 5.576229 3.949637 1.083783 11 12 13 14 15 11 H 0.000000 12 H 2.495353 0.000000 13 S 4.963915 5.993300 0.000000 14 O 3.949547 5.468021 1.453969 0.000000 15 O 6.299119 7.357952 1.427877 2.598289 0.000000 16 H 4.940064 6.016143 2.521675 2.876749 2.809519 17 H 5.590382 5.935091 2.810925 3.730617 3.058471 18 H 3.719344 5.570557 2.985805 2.207175 3.691596 19 H 2.462866 4.775013 3.796525 2.489997 4.849302 16 17 18 19 16 H 0.000000 17 H 1.792945 0.000000 18 H 2.111815 3.710815 0.000000 19 H 3.734298 5.024641 1.811188 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 2.718723 -1.139571 -0.451118 2 6 0 1.565578 -1.555272 0.124619 3 6 0 0.584629 -0.606397 0.646341 4 6 0 0.885385 0.815482 0.513765 5 6 0 2.130440 1.197381 -0.143353 6 6 0 3.010590 0.271601 -0.592868 7 1 0 3.457781 -1.848933 -0.824011 8 1 0 1.336950 -2.614419 0.236034 9 6 0 -0.631611 -1.044384 1.105622 10 6 0 -0.042926 1.765707 0.850994 11 1 0 2.327883 2.264889 -0.247946 12 1 0 3.947601 0.552982 -1.068114 13 16 0 -1.983947 -0.168626 -0.603729 14 8 0 -1.459222 1.186447 -0.554075 15 8 0 -3.255076 -0.651102 -0.167517 16 1 0 -1.247189 -0.468846 1.789156 17 1 0 -0.889564 -2.095611 1.125535 18 1 0 -0.867357 1.592688 1.533097 19 1 0 0.066591 2.805225 0.564646 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114146 0.6908486 0.5919377 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 337.3160218894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo TS PM6 6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000284 -0.000010 0.000094 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778112154E-02 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 -0.000000505 0.000000191 -0.000000815 2 6 0.000000799 -0.000000431 -0.000000110 3 6 0.000001576 -0.000002473 -0.000009454 4 6 -0.000001652 -0.000007840 0.000006356 5 6 -0.000000321 0.000004838 0.000003022 6 6 -0.000000084 0.000000008 0.000001017 7 1 0.000000343 -0.000000013 0.000000770 8 1 0.000000258 -0.000000073 0.000000973 9 6 -0.000007391 0.000008936 0.000003870 10 6 -0.000011805 -0.000001636 -0.000011682 11 1 -0.000000288 -0.000000054 -0.000000660 12 1 -0.000000324 0.000000014 -0.000000698 13 16 0.000007620 0.000003915 -0.000000455 14 8 0.000003778 -0.000003043 0.000009038 15 8 0.000003529 -0.000000561 0.000003586 16 1 0.000000961 -0.000001665 -0.000000774 17 1 -0.000002158 0.000002395 -0.000003847 18 1 0.000005438 -0.000000254 0.000003137 19 1 0.000000227 -0.000002254 -0.000003273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011805 RMS 0.000004100 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 0.000029831 RMS 0.000006940 Search for a saddle point. Step number 8 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11960 0.00392 0.00594 0.00930 0.01143 Eigenvalues --- 0.01474 0.01900 0.02190 0.02275 0.02425 Eigenvalues --- 0.02727 0.02854 0.03040 0.03233 0.04899 Eigenvalues --- 0.05049 0.06549 0.07357 0.07859 0.08760 Eigenvalues --- 0.10231 0.10781 0.10951 0.11163 0.11241 Eigenvalues --- 0.12302 0.14344 0.14950 0.15161 0.16571 Eigenvalues --- 0.20782 0.21558 0.25791 0.26271 0.26364 Eigenvalues --- 0.26558 0.27407 0.27450 0.27944 0.28085 Eigenvalues --- 0.30152 0.40712 0.41576 0.42724 0.45736 Eigenvalues --- 0.49854 0.61023 0.62713 0.65713 0.70367 Eigenvalues --- 0.85776 Eigenvectors required to have negative eigenvalues: R15 R18 A29 R7 D19 1 -0.72423 0.27754 -0.19550 0.18663 -0.18512 R9 A28 D17 R6 D26 1 0.16540 -0.16379 -0.15798 -0.14916 0.14294 RFO step: Lambda0=7.123303010D-09 Lambda=-1.04370148D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013227 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73631 0.00000 0.00000 0.00002 0.00002 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76108 0.00000 0.00000 0.00001 0.00001 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75782 -0.00001 0.00000 0.00002 0.00002 2.75783 R7 2.59245 0.00000 0.00000 -0.00003 -0.00003 2.59242 R8 2.75655 0.00000 0.00000 0.00002 0.00002 2.75657 R9 2.58997 -0.00001 0.00000 -0.00003 -0.00003 2.58994 R10 2.55902 0.00000 0.00000 -0.00001 -0.00001 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 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R14 2.04581 0.00000 0.00000 0.00000 0.00000 2.04581 R15 3.92575 -0.00002 0.00000 0.00013 0.00013 3.92588 R16 2.04831 0.00000 0.00000 -0.00002 -0.00002 2.04830 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.74760 -0.00001 0.00000 -0.00007 -0.00007 2.74753 R19 2.69830 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 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00001 0.00001 2.11846 A6 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05098 A8 2.10299 0.00001 0.00000 0.00003 0.00003 2.10302 A9 2.12255 -0.00002 0.00000 -0.00003 -0.00003 2.12252 A10 2.06225 0.00001 0.00000 0.00000 0.00000 2.06225 A11 2.11013 -0.00002 0.00000 0.00005 0.00005 2.11018 A12 2.10302 0.00001 0.00000 -0.00005 -0.00005 2.10297 A13 2.12387 -0.00001 0.00000 -0.00001 -0.00001 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00001 0.00001 2.11724 A16 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A17 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14660 0.00000 0.00000 0.00003 0.00003 2.14663 A20 2.12635 0.00000 0.00000 0.00001 0.00001 2.12636 A21 1.94796 0.00000 0.00000 0.00001 0.00001 1.94796 A22 1.67301 -0.00002 0.00000 0.00003 0.00003 1.67303 A23 2.16439 -0.00001 0.00000 -0.00001 -0.00001 2.16439 A24 2.13122 0.00001 0.00000 -0.00003 -0.00003 2.13119 A25 1.43293 0.00001 0.00000 0.00003 0.00003 1.43296 A26 1.72910 0.00001 0.00000 -0.00012 -0.00012 1.72898 A27 1.97820 0.00000 0.00000 0.00004 0.00004 1.97825 A28 2.24690 0.00000 0.00000 0.00006 0.00006 2.24695 A29 2.12823 -0.00003 0.00000 0.00005 0.00005 2.12828 D1 -0.02012 0.00000 0.00000 -0.00001 -0.00001 -0.02013 D2 -3.14136 0.00000 0.00000 0.00004 0.00004 -3.14132 D3 3.12237 0.00000 0.00000 -0.00004 -0.00004 3.12233 D4 0.00112 0.00000 0.00000 0.00001 0.00001 0.00113 D5 0.00481 0.00000 0.00000 0.00009 0.00009 0.00490 D6 -3.13485 0.00000 0.00000 0.00011 0.00011 -3.13474 D7 -3.13765 0.00000 0.00000 0.00012 0.00012 -3.13752 D8 0.00588 0.00000 0.00000 0.00014 0.00014 0.00602 D9 0.01008 0.00000 0.00000 -0.00013 -0.00013 0.00995 D10 3.02979 0.00000 0.00000 -0.00008 -0.00008 3.02972 D11 3.13218 0.00000 0.00000 -0.00018 -0.00018 3.13200 D12 -0.13130 0.00000 0.00000 -0.00013 -0.00013 -0.13142 D13 0.01402 0.00000 0.00000 0.00019 0.00019 0.01420 D14 3.02245 0.00000 0.00000 0.00014 0.00014 3.02259 D15 -3.00424 0.00000 0.00000 0.00013 0.00013 -3.00411 D16 0.00419 0.00000 0.00000 0.00008 0.00008 0.00427 D17 2.77212 0.00000 0.00000 -0.00005 -0.00005 2.77207 D18 0.03375 0.00000 0.00000 -0.00020 -0.00020 0.03355 D19 -0.49644 0.00000 0.00000 0.00001 0.00001 -0.49643 D20 3.04838 -0.00001 0.00000 -0.00014 -0.00014 3.04824 D21 -0.02950 0.00000 0.00000 -0.00011 -0.00011 -0.02962 D22 3.12326 0.00000 0.00000 -0.00014 -0.00014 3.12313 D23 -3.03850 0.00000 0.00000 -0.00007 -0.00007 -3.03857 D24 0.11426 0.00000 0.00000 -0.00010 -0.00010 0.11417 D25 -1.07891 0.00001 0.00000 0.00000 0.00000 -1.07891 D26 0.39427 0.00000 0.00000 0.00006 0.00006 0.39433 D27 -2.90389 0.00001 0.00000 0.00014 0.00014 -2.90375 D28 1.92641 0.00001 0.00000 -0.00004 -0.00004 1.92637 D29 -2.88358 0.00000 0.00000 0.00001 0.00001 -2.88357 D30 0.10144 0.00001 0.00000 0.00009 0.00009 0.10153 D31 0.02044 0.00000 0.00000 -0.00003 -0.00003 0.02042 D32 -3.12316 0.00000 0.00000 -0.00004 -0.00004 -3.12321 D33 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D34 0.00678 0.00000 0.00000 -0.00002 -0.00002 0.00676 D35 0.98873 -0.00001 0.00000 -0.00023 -0.00023 0.98850 D36 -1.16855 0.00000 0.00000 -0.00022 -0.00022 -1.16877 D37 -3.13233 -0.00001 0.00000 -0.00028 -0.00028 -3.13260 D38 1.82035 -0.00001 0.00000 0.00006 0.00006 1.82041 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000384 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-1.656860D-09 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(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,9) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,10) 1.3706 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0877 -DE/DX = 0.0 ! ! R13 R(9,16) 1.0851 -DE/DX = 0.0 ! ! R14 R(9,17) 1.0826 -DE/DX = 0.0 ! ! R15 R(10,14) 2.0774 -DE/DX = 0.0 ! ! R16 R(10,18) 1.0839 -DE/DX = 0.0 ! ! R17 R(10,19) 1.0838 -DE/DX = 0.0 ! ! R18 R(13,14) 1.454 -DE/DX = 0.0 ! ! R19 R(13,15) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.824 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6464 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6097 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.378 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0026 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4922 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.6132 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1581 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.9014 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.4941 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6891 -DE/DX = 0.0 ! ! A14 A(4,5,11) 116.999 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.3088 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1826 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.9398 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.8775 -DE/DX = 0.0 ! ! A19 A(3,9,16) 122.9911 -DE/DX = 0.0 ! ! A20 A(3,9,17) 121.8309 -DE/DX = 0.0 ! ! A21 A(16,9,17) 111.6096 -DE/DX = 0.0 ! ! A22 A(4,10,14) 95.8562 -DE/DX = 0.0 ! ! A23 A(4,10,18) 124.0105 -DE/DX = 0.0 ! ! A24 A(4,10,19) 122.1098 -DE/DX = 0.0 ! ! A25 A(14,10,18) 82.1008 -DE/DX = 0.0 ! ! A26 A(14,10,19) 99.0699 -DE/DX = 0.0 ! ! A27 A(18,10,19) 113.3426 -DE/DX = 0.0 ! ! A28 A(14,13,15) 128.7376 -DE/DX = 0.0 ! ! A29 A(10,14,13) 121.9386 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1529 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9869 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.8984 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0644 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2755 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.6135 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7738 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.3371 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5777 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 173.5944 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.4605 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -7.5228 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8031 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 173.1737 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) -172.1304 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 0.2401 -DE/DX = 0.0 ! ! D17 D(2,3,9,16) 158.8307 -DE/DX = 0.0 ! ! D18 D(2,3,9,17) 1.9338 -DE/DX = 0.0 ! ! D19 D(4,3,9,16) -28.4436 -DE/DX = 0.0 ! ! D20 D(4,3,9,17) 174.6595 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6905 -DE/DX = 0.0 ! ! D22 D(3,4,5,11) 178.9497 -DE/DX = 0.0 ! ! D23 D(10,4,5,6) -174.0934 -DE/DX = 0.0 ! ! D24 D(10,4,5,11) 6.5468 -DE/DX = 0.0 ! ! D25 D(3,4,10,14) -61.8173 -DE/DX = 0.0 ! ! D26 D(3,4,10,18) 22.5902 -DE/DX = 0.0 ! ! D27 D(3,4,10,19) -166.3805 -DE/DX = 0.0 ! ! D28 D(5,4,10,14) 110.3754 -DE/DX = 0.0 ! ! D29 D(5,4,10,18) -165.2171 -DE/DX = 0.0 ! ! D30 D(5,4,10,19) 5.8122 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1713 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) -178.9441 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) -179.4963 -DE/DX = 0.0 ! ! D34 D(11,5,6,12) 0.3883 -DE/DX = 0.0 ! ! D35 D(4,10,14,13) 56.6498 -DE/DX = 0.0 ! ! D36 D(18,10,14,13) -66.9531 -DE/DX = 0.0 ! ! D37 D(19,10,14,13) -179.4691 -DE/DX = 0.0 ! ! D38 D(15,13,14,10) 104.2985 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.760030 -1.051928 -0.485486 2 6 0 1.617316 -1.529645 0.062248 3 6 0 0.603366 -0.636970 0.618894 4 6 0 0.859265 0.798276 0.552876 5 6 0 2.095416 1.248845 -0.076990 6 6 0 3.007444 0.372760 -0.561217 7 1 0 3.523653 -1.719874 -0.884462 8 1 0 1.422027 -2.599468 0.124037 9 6 0 -0.600993 -1.133657 1.048816 10 6 0 -0.101000 1.702334 0.925678 11 1 0 2.259227 2.325718 -0.131820 12 1 0 3.937830 0.704956 -1.016247 13 16 0 -1.970291 -0.224592 -0.629359 14 8 0 -1.489507 1.142784 -0.514674 15 8 0 -3.227947 -0.766394 -0.224901 16 1 0 -1.238798 -0.609504 1.752993 17 1 0 -0.825290 -2.192352 1.019336 18 1 0 -0.923585 1.472522 1.593081 19 1 0 -0.023073 2.756714 0.687361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354261 0.000000 3 C 2.458261 1.461102 0.000000 4 C 2.848571 2.496912 1.459374 0.000000 5 C 2.429432 2.822760 2.503351 1.458702 0.000000 6 C 1.447994 2.437276 2.862134 2.457018 1.354178 7 H 1.090162 2.136953 3.458444 3.937763 3.391926 8 H 2.134631 1.089255 2.183229 3.470629 3.911953 9 C 3.695570 2.459881 1.371864 2.471978 3.770196 10 C 4.214598 3.760825 2.462232 1.370552 2.456672 11 H 3.432838 3.913252 3.476056 2.182151 1.090640 12 H 2.180725 3.397261 3.948811 3.456648 2.138343 13 S 4.804282 3.879743 2.889966 3.232697 4.359599 14 O 4.782905 4.138486 2.971972 2.602899 3.613099 15 O 6.000442 4.913408 3.925264 4.445046 5.693967 16 H 4.604036 3.444222 2.163447 2.797140 4.233117 17 H 4.052108 2.705831 2.149564 3.463982 4.644814 18 H 4.925679 4.220502 2.780391 2.171449 3.457389 19 H 4.860760 4.631902 3.451696 2.152229 2.710331 6 7 8 9 10 6 C 0.000000 7 H 2.179467 0.000000 8 H 3.437624 2.491503 0.000000 9 C 4.228749 4.592811 2.663912 0.000000 10 C 3.693379 5.303416 4.633329 2.882360 0.000000 11 H 2.135007 4.304887 5.002382 4.641340 2.660373 12 H 1.087669 2.463475 4.306824 5.314687 4.591077 13 S 5.013913 5.699506 4.208974 2.348967 3.102488 14 O 4.562639 5.784749 4.784290 2.901059 2.077417 15 O 6.347510 6.850419 5.010407 2.942469 4.146835 16 H 4.934671 5.556080 3.700465 1.085080 2.706220 17 H 4.875223 4.770848 2.453107 1.082596 3.962568 18 H 4.615568 6.008955 4.923524 2.681876 1.083922 19 H 4.052927 5.923658 5.576229 3.949637 1.083783 11 12 13 14 15 11 H 0.000000 12 H 2.495353 0.000000 13 S 4.963915 5.993300 0.000000 14 O 3.949547 5.468021 1.453969 0.000000 15 O 6.299119 7.357952 1.427877 2.598289 0.000000 16 H 4.940064 6.016143 2.521675 2.876749 2.809519 17 H 5.590382 5.935091 2.810925 3.730617 3.058471 18 H 3.719344 5.570557 2.985805 2.207175 3.691596 19 H 2.462866 4.775013 3.796525 2.489997 4.849302 16 17 18 19 16 H 0.000000 17 H 1.792945 0.000000 18 H 2.111815 3.710815 0.000000 19 H 3.734298 5.024641 1.811188 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 2.718723 -1.139571 -0.451118 2 6 0 1.565578 -1.555272 0.124619 3 6 0 0.584629 -0.606397 0.646341 4 6 0 0.885385 0.815482 0.513765 5 6 0 2.130440 1.197381 -0.143353 6 6 0 3.010590 0.271601 -0.592868 7 1 0 3.457781 -1.848933 -0.824011 8 1 0 1.336950 -2.614419 0.236034 9 6 0 -0.631611 -1.044384 1.105622 10 6 0 -0.042926 1.765707 0.850994 11 1 0 2.327883 2.264889 -0.247946 12 1 0 3.947601 0.552982 -1.068114 13 16 0 -1.983947 -0.168626 -0.603729 14 8 0 -1.459222 1.186447 -0.554075 15 8 0 -3.255076 -0.651102 -0.167517 16 1 0 -1.247189 -0.468846 1.789156 17 1 0 -0.889564 -2.095611 1.125535 18 1 0 -0.867357 1.592688 1.533097 19 1 0 0.066591 2.805225 0.564646 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114146 0.6908486 0.5919377 ********************************************************************** 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 -1.08055 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10091 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20568 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23445 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29450 0.29985 0.33105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055095 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259805 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795475 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142565 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069767 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221146 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 0.858727 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839414 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.543482 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089109 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856679 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845512 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.801836 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.638822 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.633193 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.821418 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823307 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852407 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 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.852241 Mulliken charges: 1 1 C -0.055095 2 C -0.259805 3 C 0.204525 4 C -0.142565 5 C -0.069767 6 C -0.221146 7 H 0.141273 8 H 0.160586 9 C -0.543482 10 C -0.089109 11 H 0.143321 12 H 0.154488 13 S 1.198164 14 O -0.638822 15 O -0.633193 16 H 0.178582 17 H 0.176693 18 H 0.147593 19 H 0.147759 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086178 2 C -0.099219 3 C 0.204525 4 C -0.142565 5 C 0.073554 6 C -0.066658 9 C -0.188207 10 C 0.206243 13 S 1.198164 14 O -0.638822 15 O -0.633193 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8209 Y= 0.5581 Z= -0.3796 Tot= 2.9005 N-N= 3.373160218894D+02 E-N=-6.031489121779D+02 KE=-3.430467376715D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C8H8O2S1|DP2615|16-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,2.7600301047,-1.0519282977,-0. 4854856103|C,1.617315695,-1.5296451349,0.0622483608|C,0.603365611,-0.6 369695256,0.6188939948|C,0.8592654924,0.7982757177,0.5528761798|C,2.09 54155685,1.2488452963,-0.0769904758|C,3.0074440833,0.3727601475,-0.561 2171901|H,3.5236526715,-1.7198735574,-0.8844621095|H,1.4220265858,-2.5 994678593,0.1240371075|C,-0.6009931604,-1.1336569952,1.0488155666|C,-0 .1010003044,1.7023336977,0.9256778844|H,2.2592273235,2.3257182119,-0.1 318202512|H,3.9378301445,0.704956147,-1.0162471508|S,-1.9702913626,-0. 2245922011,-0.6293592177|O,-1.4895069389,1.1427843353,-0.5146740554|O, -3.2279471149,-0.7663936925,-0.2249013285|H,-1.2387977051,-0.609503576 5,1.7529933676|H,-0.82529038,-2.1923521927,1.0193355913|H,-0.923585429 4,1.472522105,1.593080517|H,-0.0230728844,2.7567143744,0.6873608195||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=6.370e-009|RMSF=4 .100e-006|Dipole=1.1031189,0.2611758,-0.1309679|PG=C01 [X(C8H8O2S1)]|| @ ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 4 minutes 40.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 13:19:12 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo TS PM6 6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7600301047,-1.0519282977,-0.4854856103 C,0,1.617315695,-1.5296451349,0.0622483608 C,0,0.603365611,-0.6369695256,0.6188939948 C,0,0.8592654924,0.7982757177,0.5528761798 C,0,2.0954155685,1.2488452963,-0.0769904758 C,0,3.0074440833,0.3727601475,-0.5612171901 H,0,3.5236526715,-1.7198735574,-0.8844621095 H,0,1.4220265858,-2.5994678593,0.1240371075 C,0,-0.6009931604,-1.1336569952,1.0488155666 C,0,-0.1010003044,1.7023336977,0.9256778844 H,0,2.2592273235,2.3257182119,-0.1318202512 H,0,3.9378301445,0.704956147,-1.0162471508 S,0,-1.9702913626,-0.2245922011,-0.6293592177 O,0,-1.4895069389,1.1427843353,-0.5146740554 O,0,-3.2279471149,-0.7663936925,-0.2249013285 H,0,-1.2387977051,-0.6095035765,1.7529933676 H,0,-0.82529038,-2.1923521927,1.0193355913 H,0,-0.9235854294,1.472522105,1.593080517 H,0,-0.0230728844,2.7567143744,0.6873608195 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(1,7) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.3706 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(9,16) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(9,17) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(10,14) 2.0774 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.0839 calculate D2E/DX2 analytically ! ! R17 R(10,19) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.454 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.824 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5296 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6464 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6097 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.378 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0026 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5123 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4922 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.6132 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1581 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.9014 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.4941 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6891 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 116.999 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.3088 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1826 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.9398 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.8775 calculate D2E/DX2 analytically ! ! A19 A(3,9,16) 122.9911 calculate D2E/DX2 analytically ! ! A20 A(3,9,17) 121.8309 calculate D2E/DX2 analytically ! ! A21 A(16,9,17) 111.6096 calculate D2E/DX2 analytically ! ! A22 A(4,10,14) 95.8562 calculate D2E/DX2 analytically ! ! A23 A(4,10,18) 124.0105 calculate D2E/DX2 analytically ! ! A24 A(4,10,19) 122.1098 calculate D2E/DX2 analytically ! ! A25 A(14,10,18) 82.1008 calculate D2E/DX2 analytically ! ! A26 A(14,10,19) 99.0699 calculate D2E/DX2 analytically ! ! A27 A(18,10,19) 113.3426 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 128.7376 calculate D2E/DX2 analytically ! ! A29 A(10,14,13) 121.9386 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1529 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9869 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.8984 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0644 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2755 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.6135 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7738 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.3371 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5777 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 173.5944 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.4605 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -7.5228 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8031 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 173.1737 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) -172.1304 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,10) 0.2401 calculate D2E/DX2 analytically ! ! D17 D(2,3,9,16) 158.8307 calculate D2E/DX2 analytically ! ! D18 D(2,3,9,17) 1.9338 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,16) -28.4436 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,17) 174.6595 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6905 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,11) 178.9497 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,6) -174.0934 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,11) 6.5468 calculate D2E/DX2 analytically ! ! D25 D(3,4,10,14) -61.8173 calculate D2E/DX2 analytically ! ! D26 D(3,4,10,18) 22.5902 calculate D2E/DX2 analytically ! ! D27 D(3,4,10,19) -166.3805 calculate D2E/DX2 analytically ! ! D28 D(5,4,10,14) 110.3754 calculate D2E/DX2 analytically ! ! D29 D(5,4,10,18) -165.2171 calculate D2E/DX2 analytically ! ! D30 D(5,4,10,19) 5.8122 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1713 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) -178.9441 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) -179.4963 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) 0.3883 calculate D2E/DX2 analytically ! ! D35 D(4,10,14,13) 56.6498 calculate D2E/DX2 analytically ! ! D36 D(18,10,14,13) -66.9531 calculate D2E/DX2 analytically ! ! D37 D(19,10,14,13) -179.4691 calculate D2E/DX2 analytically ! ! D38 D(15,13,14,10) 104.2985 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 2.760030 -1.051928 -0.485486 2 6 0 1.617316 -1.529645 0.062248 3 6 0 0.603366 -0.636970 0.618894 4 6 0 0.859265 0.798276 0.552876 5 6 0 2.095416 1.248845 -0.076990 6 6 0 3.007444 0.372760 -0.561217 7 1 0 3.523653 -1.719874 -0.884462 8 1 0 1.422027 -2.599468 0.124037 9 6 0 -0.600993 -1.133657 1.048816 10 6 0 -0.101000 1.702334 0.925678 11 1 0 2.259227 2.325718 -0.131820 12 1 0 3.937830 0.704956 -1.016247 13 16 0 -1.970291 -0.224592 -0.629359 14 8 0 -1.489507 1.142784 -0.514674 15 8 0 -3.227947 -0.766394 -0.224901 16 1 0 -1.238798 -0.609504 1.752993 17 1 0 -0.825290 -2.192352 1.019336 18 1 0 -0.923585 1.472522 1.593081 19 1 0 -0.023073 2.756714 0.687361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354261 0.000000 3 C 2.458261 1.461102 0.000000 4 C 2.848571 2.496912 1.459374 0.000000 5 C 2.429432 2.822760 2.503351 1.458702 0.000000 6 C 1.447994 2.437276 2.862134 2.457018 1.354178 7 H 1.090162 2.136953 3.458444 3.937763 3.391926 8 H 2.134631 1.089255 2.183229 3.470629 3.911953 9 C 3.695570 2.459881 1.371864 2.471978 3.770196 10 C 4.214598 3.760825 2.462232 1.370552 2.456672 11 H 3.432838 3.913252 3.476056 2.182151 1.090640 12 H 2.180725 3.397261 3.948811 3.456648 2.138343 13 S 4.804282 3.879743 2.889966 3.232697 4.359599 14 O 4.782905 4.138486 2.971972 2.602899 3.613099 15 O 6.000442 4.913408 3.925264 4.445046 5.693967 16 H 4.604036 3.444222 2.163447 2.797140 4.233117 17 H 4.052108 2.705831 2.149564 3.463982 4.644814 18 H 4.925679 4.220502 2.780391 2.171449 3.457389 19 H 4.860760 4.631902 3.451696 2.152229 2.710331 6 7 8 9 10 6 C 0.000000 7 H 2.179467 0.000000 8 H 3.437624 2.491503 0.000000 9 C 4.228749 4.592811 2.663912 0.000000 10 C 3.693379 5.303416 4.633329 2.882360 0.000000 11 H 2.135007 4.304887 5.002382 4.641340 2.660373 12 H 1.087669 2.463475 4.306824 5.314687 4.591077 13 S 5.013913 5.699506 4.208974 2.348967 3.102488 14 O 4.562639 5.784749 4.784290 2.901059 2.077417 15 O 6.347510 6.850419 5.010407 2.942469 4.146835 16 H 4.934671 5.556080 3.700465 1.085080 2.706220 17 H 4.875223 4.770848 2.453107 1.082596 3.962568 18 H 4.615568 6.008955 4.923524 2.681876 1.083922 19 H 4.052927 5.923658 5.576229 3.949637 1.083783 11 12 13 14 15 11 H 0.000000 12 H 2.495353 0.000000 13 S 4.963915 5.993300 0.000000 14 O 3.949547 5.468021 1.453969 0.000000 15 O 6.299119 7.357952 1.427877 2.598289 0.000000 16 H 4.940064 6.016143 2.521675 2.876749 2.809519 17 H 5.590382 5.935091 2.810925 3.730617 3.058471 18 H 3.719344 5.570557 2.985805 2.207175 3.691596 19 H 2.462866 4.775013 3.796525 2.489997 4.849302 16 17 18 19 16 H 0.000000 17 H 1.792945 0.000000 18 H 2.111815 3.710815 0.000000 19 H 3.734298 5.024641 1.811188 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 2.718723 -1.139571 -0.451118 2 6 0 1.565578 -1.555272 0.124619 3 6 0 0.584629 -0.606397 0.646341 4 6 0 0.885385 0.815482 0.513765 5 6 0 2.130440 1.197381 -0.143353 6 6 0 3.010590 0.271601 -0.592868 7 1 0 3.457781 -1.848933 -0.824011 8 1 0 1.336950 -2.614419 0.236034 9 6 0 -0.631611 -1.044384 1.105622 10 6 0 -0.042926 1.765707 0.850994 11 1 0 2.327883 2.264889 -0.247946 12 1 0 3.947601 0.552982 -1.068114 13 16 0 -1.983947 -0.168626 -0.603729 14 8 0 -1.459222 1.186447 -0.554075 15 8 0 -3.255076 -0.651102 -0.167517 16 1 0 -1.247189 -0.468846 1.789156 17 1 0 -0.889564 -2.095611 1.125535 18 1 0 -0.867357 1.592688 1.533097 19 1 0 0.066591 2.805225 0.564646 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114146 0.6908486 0.5919377 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 337.3160218894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo TS PM6 6.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) = -0.372778112273E-02 A.U. after 2 cycles NFock= 1 Conv=0.63D-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=4.96D-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=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.15D-05 Max=1.02D-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=3.88D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -1.08055 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10091 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20568 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23445 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29450 0.29985 0.33105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055095 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259805 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795475 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142565 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069767 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221146 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 0.858727 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839414 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.543482 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089109 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856679 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845512 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.801836 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.638822 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.633193 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.821418 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823307 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852407 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 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.852241 Mulliken charges: 1 1 C -0.055095 2 C -0.259805 3 C 0.204525 4 C -0.142565 5 C -0.069767 6 C -0.221146 7 H 0.141273 8 H 0.160586 9 C -0.543482 10 C -0.089109 11 H 0.143321 12 H 0.154488 13 S 1.198164 14 O -0.638822 15 O -0.633193 16 H 0.178582 17 H 0.176693 18 H 0.147593 19 H 0.147759 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086178 2 C -0.099219 3 C 0.204525 4 C -0.142565 5 C 0.073554 6 C -0.066658 9 C -0.188207 10 C 0.206243 13 S 1.198164 14 O -0.638822 15 O -0.633193 APT charges: 1 1 C 0.118618 2 C -0.407821 3 C 0.488955 4 C -0.430169 5 C 0.039198 6 C -0.439013 7 H 0.172898 8 H 0.183924 9 C -0.885637 10 C 0.039442 11 H 0.161256 12 H 0.201008 13 S 1.399891 14 O -0.536306 15 O -0.835945 16 H 0.186824 17 H 0.227719 18 H 0.129409 19 H 0.185730 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291516 2 C -0.223897 3 C 0.488955 4 C -0.430169 5 C 0.200454 6 C -0.238005 9 C -0.471093 10 C 0.354581 13 S 1.399891 14 O -0.536306 15 O -0.835945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8209 Y= 0.5581 Z= -0.3796 Tot= 2.9005 N-N= 3.373160218894D+02 E-N=-6.031489121659D+02 KE=-3.430467376769D+01 Exact polarizability: 159.985 11.122 117.254 -17.448 0.062 47.191 Approx polarizability: 127.277 14.940 106.597 -18.806 -1.835 37.928 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 --- -351.8403 -1.1895 -0.3063 -0.0535 0.5503 1.0173 Low frequencies --- 1.7874 66.1305 96.0231 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2795458 37.4098329 41.2692624 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 -- -351.8403 66.1305 96.0231 Red. masses -- 7.2543 7.5106 5.8466 Frc consts -- 0.5291 0.0194 0.0318 IR Inten -- 33.3688 3.0382 0.9197 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 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 8 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 9 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 10 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 11 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 12 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 13 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 14 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 15 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 16 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 17 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 18 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 19 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 4 5 6 A A A Frequencies -- 107.7914 158.3584 218.2994 Red. masses -- 5.0011 13.1308 5.5491 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9422 6.9559 38.8645 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 0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 -0.05 0.16 8 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.02 0.06 0.21 9 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 10 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 11 1 -0.29 0.02 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 12 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 13 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 14 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 15 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 16 1 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 17 1 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.17 0.13 -0.37 18 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 19 1 -0.11 -0.09 0.17 0.04 0.01 -0.14 0.22 0.13 0.33 7 8 9 A A A Frequencies -- 239.2974 291.8369 304.0444 Red. masses -- 3.7028 10.5472 10.8807 Frc consts -- 0.1249 0.5293 0.5926 IR Inten -- 8.2914 42.1417 109.5114 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 -0.13 -0.01 -0.33 0.10 0.02 0.19 0.02 -0.02 0.00 8 1 0.22 0.00 0.38 0.04 0.00 0.04 0.10 -0.03 0.16 9 6 0.00 0.00 -0.08 -0.09 -0.06 -0.19 -0.05 -0.12 -0.18 10 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 0.05 0.07 -0.01 11 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 0.05 -0.03 0.16 12 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 -0.08 0.00 -0.11 13 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 0.25 -0.13 0.20 14 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 -0.47 0.19 -0.20 15 8 -0.02 -0.06 0.02 0.00 -0.31 -0.11 -0.01 0.22 -0.09 16 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 -0.02 -0.30 0.02 17 1 0.00 0.00 -0.16 -0.11 -0.08 -0.43 0.03 -0.15 -0.34 18 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 -0.14 0.14 -0.24 19 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 0.19 0.07 0.04 10 11 12 A A A Frequencies -- 348.0569 419.6557 436.5676 Red. masses -- 2.7383 2.6537 2.5805 Frc consts -- 0.1954 0.2754 0.2898 IR Inten -- 15.6430 4.4573 8.3227 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 -0.13 7 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 8 1 0.04 -0.03 0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 9 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 10 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 11 1 0.05 0.01 0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 12 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 13 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 14 8 -0.05 0.04 -0.10 0.01 0.00 -0.03 -0.02 0.01 0.00 15 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 16 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 17 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 18 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.07 -0.06 19 1 -0.28 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 13 14 15 A A A Frequencies -- 448.2797 489.4043 558.2182 Red. masses -- 2.8240 4.8021 6.7800 Frc consts -- 0.3344 0.6777 1.2448 IR Inten -- 7.6016 0.5135 1.3804 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 0.01 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 8 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 9 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 10 6 0.03 -0.03 -0.02 -0.07 0.20 0.04 -0.12 0.08 0.09 11 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 12 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 13 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 14 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 15 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 16 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 17 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 18 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 19 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 16 17 18 A A A Frequencies -- 707.5943 712.7073 747.5226 Red. masses -- 1.4254 1.7218 1.1257 Frc consts -- 0.4205 0.5153 0.3706 IR Inten -- 21.3426 0.7354 7.5423 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 -0.10 0.07 -0.01 0.16 0.03 0.00 0.05 4 6 0.05 0.01 0.11 -0.07 0.00 -0.13 -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 -0.08 -0.01 -0.14 -0.06 0.01 -0.13 0.05 0.00 0.09 8 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 9 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 10 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 11 1 -0.17 0.00 -0.37 0.04 0.00 0.09 0.05 0.00 0.10 12 1 -0.02 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 13 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 14 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.03 -0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 17 1 0.05 -0.02 0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 18 1 -0.40 -0.08 -0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 19 1 0.31 0.08 0.43 0.23 0.11 0.45 0.15 0.05 0.24 19 20 21 A A A Frequencies -- 813.7954 822.3799 855.4498 Red. masses -- 1.2854 5.2326 2.8851 Frc consts -- 0.5015 2.0850 1.2439 IR Inten -- 51.6917 5.3779 28.7157 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 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 8 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 9 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 10 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 11 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 12 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 13 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 14 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 16 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 17 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 18 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 19 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 22 23 24 A A A Frequencies -- 893.3120 897.8428 945.4819 Red. masses -- 4.4654 1.5993 1.5381 Frc consts -- 2.0995 0.7596 0.8101 IR Inten -- 84.4030 16.1903 6.2986 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 0.08 0.06 -0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 8 1 -0.02 -0.13 -0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 9 6 -0.10 -0.08 0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 10 6 -0.06 0.11 0.02 0.00 0.03 0.00 0.06 0.04 -0.06 11 1 0.25 0.07 0.09 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 12 1 0.21 -0.10 0.25 -0.16 0.01 -0.32 -0.01 0.03 0.11 13 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 14 8 0.10 0.29 -0.03 0.02 0.05 -0.01 0.01 0.02 0.00 15 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 16 1 0.14 -0.12 0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 17 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 18 1 0.05 0.10 0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 19 1 0.05 0.17 0.30 -0.03 0.06 0.10 -0.23 0.12 0.20 25 26 27 A A A Frequencies -- 955.6406 962.5830 985.6938 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0092 1.4703 3.7759 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 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 8 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 9 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 10 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 11 1 0.21 0.06 0.17 0.23 -0.03 0.55 0.13 -0.01 0.28 12 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 13 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 15 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 16 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 17 1 -0.31 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 18 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 19 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 28 29 30 A A A Frequencies -- 1040.5408 1058.0475 1106.3792 Red. masses -- 1.3832 1.2668 1.7928 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5042 19.8714 4.0104 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 -0.01 -0.02 0.03 0.00 0.01 0.00 0.07 0.29 -0.03 8 1 -0.07 0.02 -0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 9 6 0.08 -0.01 0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 10 6 0.01 -0.02 0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 11 1 -0.04 -0.01 -0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 12 1 -0.01 0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 13 16 0.03 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 14 8 0.03 0.05 0.01 0.02 0.03 0.02 0.00 0.00 0.00 15 8 -0.07 -0.03 0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 16 1 -0.43 0.20 -0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 17 1 -0.31 0.08 -0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 18 1 -0.07 -0.02 -0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 19 1 -0.06 -0.04 -0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 31 32 33 A A A Frequencies -- 1166.9208 1178.4957 1194.4456 Red. masses -- 1.3702 11.5339 1.0587 Frc consts -- 1.0993 9.4380 0.8900 IR Inten -- 12.0045 266.7978 1.8201 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 0.34 0.45 -0.17 0.13 0.19 -0.07 0.36 0.48 -0.18 8 1 -0.29 0.02 0.15 -0.11 0.02 0.07 -0.24 0.08 0.12 9 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 10 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 0.01 0.00 0.00 11 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 -0.27 0.05 0.14 12 1 -0.13 0.53 0.07 -0.05 0.21 0.03 0.14 -0.63 -0.08 13 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 14 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 15 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 16 1 0.04 0.05 -0.01 0.11 -0.12 0.20 0.03 0.03 -0.01 17 1 -0.18 0.01 0.07 -0.03 0.01 0.25 -0.02 0.01 0.00 18 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 -0.04 -0.01 19 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.00 0.01 34 35 36 A A A Frequencies -- 1271.4482 1301.9224 1322.5851 Red. masses -- 1.3234 1.1477 1.2030 Frc consts -- 1.2604 1.1461 1.2398 IR Inten -- 1.0044 27.1091 23.0345 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 0.05 0.05 -0.03 0.13 0.15 -0.06 0.08 0.14 -0.04 8 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 -0.07 0.05 0.04 9 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 10 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 11 1 -0.57 0.11 0.29 0.12 0.00 -0.06 -0.21 0.05 0.11 12 1 -0.03 0.08 0.02 -0.02 0.16 0.01 -0.08 0.23 0.04 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 0.02 17 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 -0.10 0.04 0.07 18 1 -0.01 0.08 0.01 -0.01 0.09 0.01 -0.12 0.61 -0.01 19 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 37 38 39 A A A Frequencies -- 1359.6812 1382.1751 1448.1059 Red. masses -- 1.9050 1.9547 6.5207 Frc consts -- 2.0750 2.2002 8.0565 IR Inten -- 7.2026 14.5512 16.7535 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 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 8 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 9 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 10 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 11 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 12 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 13 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 17 1 0.11 -0.07 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 18 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 19 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 40 41 42 A A A Frequencies -- 1572.6414 1651.0265 1658.7633 Red. masses -- 8.3337 9.6257 9.8554 Frc consts -- 12.1436 15.4594 15.9768 IR Inten -- 140.3598 98.5113 18.0677 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 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 8 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.03 9 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 0.18 0.06 -0.08 10 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 11 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 12 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 13 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 14 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 17 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 18 1 0.22 0.06 0.05 0.19 0.07 -0.08 0.06 0.02 -0.03 19 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 43 44 45 A A A Frequencies -- 1734.2577 2707.7332 2709.9124 Red. masses -- 9.6142 1.0962 1.0939 Frc consts -- 17.0368 4.7355 4.7331 IR Inten -- 48.6923 34.7981 63.6243 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 -0.27 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 8 1 0.04 -0.18 -0.02 0.00 0.01 0.00 0.01 0.05 -0.01 9 6 -0.02 -0.01 0.01 0.00 0.01 0.01 -0.03 0.07 0.04 10 6 0.01 -0.02 -0.01 0.05 0.05 -0.05 -0.01 -0.01 0.01 11 1 -0.11 -0.14 0.05 0.01 0.05 0.00 0.00 0.00 0.00 12 1 -0.09 -0.25 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 -0.01 -0.01 0.07 -0.06 -0.07 0.49 -0.40 -0.53 17 1 0.00 -0.02 0.00 -0.02 -0.08 0.00 -0.16 -0.52 0.03 18 1 0.01 -0.01 0.01 -0.59 -0.08 0.49 0.08 0.01 -0.07 19 1 -0.01 -0.02 0.00 -0.03 -0.59 0.14 0.00 0.09 -0.02 46 47 48 A A A Frequencies -- 2743.8966 2746.8359 2756.4945 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5768 50.1774 71.7314 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 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 8 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 12 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 17 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 18 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 19 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.2089 2765.5629 2775.9945 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7462 4.8426 4.7895 IR Inten -- 225.1444 209.5967 111.9532 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 0.13 -0.13 -0.07 0.22 -0.21 -0.11 -0.08 0.08 0.04 8 1 -0.04 -0.19 0.02 -0.05 -0.25 0.03 0.04 0.17 -0.02 9 6 0.00 0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.03 10 6 -0.03 0.05 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 11 1 0.01 0.04 0.00 0.05 0.30 -0.03 -0.01 -0.08 0.01 12 1 0.18 0.05 -0.09 0.65 0.19 -0.33 -0.11 -0.03 0.05 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 0.03 0.04 0.09 -0.09 -0.10 0.29 -0.28 -0.33 17 1 -0.03 -0.11 0.00 0.06 0.23 0.00 0.19 0.76 -0.01 18 1 0.44 0.10 -0.37 -0.13 -0.03 0.11 0.10 0.02 -0.09 19 1 -0.07 -0.70 0.19 0.02 0.21 -0.06 -0.02 -0.17 0.05 ------------------- - 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 -- 897.249742612.353993048.86997 X 0.99981 -0.00227 -0.01922 Y 0.00237 0.99999 0.00494 Z 0.01921 -0.00498 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) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01141 0.69085 0.59194 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.2 (Joules/Mol) 82.76798 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.15 138.16 155.09 227.84 314.08 (Kelvin) 344.30 419.89 437.45 500.78 603.79 628.12 644.97 704.14 803.15 1018.07 1025.43 1075.52 1170.87 1183.22 1230.80 1285.28 1291.79 1360.34 1374.95 1384.94 1418.19 1497.10 1522.29 1591.83 1678.94 1695.59 1718.54 1829.33 1873.17 1902.90 1956.28 1988.64 2083.50 2262.68 2375.46 2386.59 2495.21 3895.82 3898.95 3947.85 3952.08 3965.98 3972.76 3979.02 3994.03 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095806 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.476 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.261 27.863 Vibration 1 0.598 1.970 4.265 Vibration 2 0.603 1.952 3.533 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 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 1.390 0.837 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 0.855904D-44 -44.067575 -101.469341 Total V=0 0.399670D+17 16.601702 38.226831 Vib (Bot) 0.104477D-57 -57.980977 -133.506134 Vib (Bot) 1 0.312032D+01 0.494198 1.137934 Vib (Bot) 2 0.213889D+01 0.330188 0.760286 Vib (Bot) 3 0.190096D+01 0.278973 0.642359 Vib (Bot) 4 0.127727D+01 0.106284 0.244729 Vib (Bot) 5 0.906756D+00 -0.042510 -0.097882 Vib (Bot) 6 0.819664D+00 -0.086364 -0.198860 Vib (Bot) 7 0.654617D+00 -0.184013 -0.423705 Vib (Bot) 8 0.624059D+00 -0.204774 -0.471510 Vib (Bot) 9 0.530752D+00 -0.275109 -0.633461 Vib (Bot) 10 0.418523D+00 -0.378281 -0.871023 Vib (Bot) 11 0.397058D+00 -0.401147 -0.923674 Vib (Bot) 12 0.383079D+00 -0.416712 -0.959514 Vib (Bot) 13 0.338967D+00 -0.469842 -1.081851 Vib (Bot) 14 0.278909D+00 -0.554538 -1.276870 Vib (V=0) 0.487864D+03 2.688299 6.190037 Vib (V=0) 1 0.366012D+01 0.563496 1.297496 Vib (V=0) 2 0.269655D+01 0.430809 0.991974 Vib (V=0) 3 0.246562D+01 0.391925 0.902442 Vib (V=0) 4 0.187165D+01 0.272225 0.626822 Vib (V=0) 5 0.153547D+01 0.186242 0.428839 Vib (V=0) 6 0.146013D+01 0.164392 0.378525 Vib (V=0) 7 0.132373D+01 0.121798 0.280450 Vib (V=0) 8 0.129966D+01 0.113828 0.262100 Vib (V=0) 9 0.122918D+01 0.089614 0.206344 Vib (V=0) 10 0.115204D+01 0.061469 0.141538 Vib (V=0) 11 0.113848D+01 0.056325 0.129693 Vib (V=0) 12 0.112988D+01 0.053033 0.122112 Vib (V=0) 13 0.110407D+01 0.042996 0.099002 Vib (V=0) 14 0.107253D+01 0.030409 0.070020 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956948D+06 5.980889 13.771505 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000504 0.000000192 -0.000000813 2 6 0.000000798 -0.000000431 -0.000000109 3 6 0.000001577 -0.000002472 -0.000009455 4 6 -0.000001651 -0.000007841 0.000006355 5 6 -0.000000322 0.000004838 0.000003022 6 6 -0.000000083 0.000000007 0.000001018 7 1 0.000000343 -0.000000013 0.000000770 8 1 0.000000259 -0.000000073 0.000000973 9 6 -0.000007393 0.000008937 0.000003868 10 6 -0.000011807 -0.000001636 -0.000011683 11 1 -0.000000288 -0.000000054 -0.000000661 12 1 -0.000000324 0.000000014 -0.000000699 13 16 0.000007623 0.000003916 -0.000000455 14 8 0.000003777 -0.000003042 0.000009040 15 8 0.000003528 -0.000000564 0.000003586 16 1 0.000000961 -0.000001665 -0.000000774 17 1 -0.000002157 0.000002395 -0.000003847 18 1 0.000005438 -0.000000253 0.000003137 19 1 0.000000227 -0.000002254 -0.000003274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011807 RMS 0.000004100 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 0.000029837 RMS 0.000006941 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 --- -0.04921 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03307 0.04258 Eigenvalues --- 0.04718 0.06361 0.07158 0.08028 0.08477 Eigenvalues --- 0.10303 0.10761 0.10943 0.11130 0.11242 Eigenvalues --- 0.11382 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20328 0.24763 0.26094 0.26240 0.26409 Eigenvalues --- 0.26901 0.27405 0.27553 0.27992 0.28045 Eigenvalues --- 0.31118 0.40352 0.41659 0.43519 0.45663 Eigenvalues --- 0.49731 0.64044 0.64519 0.67269 0.71104 Eigenvalues --- 0.96928 Eigenvectors required to have negative eigenvalues: R15 D19 D17 D26 R18 1 -0.74602 -0.32283 -0.27503 0.21019 0.16792 D29 A28 R7 R6 R9 1 0.16629 -0.15394 0.12900 -0.11371 0.11291 Angle between quadratic step and forces= 89.54 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009936 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73631 0.00000 0.00000 0.00002 0.00002 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76108 0.00000 0.00000 0.00001 0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75782 -0.00001 0.00000 0.00003 0.00003 2.75785 R7 2.59245 0.00000 0.00000 -0.00004 -0.00004 2.59240 R8 2.75655 0.00000 0.00000 0.00002 0.00002 2.75657 R9 2.58997 -0.00001 0.00000 -0.00004 -0.00004 2.58993 R10 2.55902 0.00000 0.00000 -0.00001 -0.00001 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 2.05050 0.00000 0.00000 -0.00002 -0.00002 2.05049 R14 2.04581 0.00000 0.00000 -0.00001 -0.00001 2.04580 R15 3.92575 -0.00002 0.00000 0.00027 0.00027 3.92602 R16 2.04831 0.00000 0.00000 -0.00001 -0.00001 2.04830 R17 2.04805 0.00000 0.00000 -0.00001 -0.00001 2.04805 R18 2.74760 -0.00001 0.00000 -0.00007 -0.00007 2.74753 R19 2.69830 0.00000 0.00000 -0.00002 -0.00002 2.69828 A1 2.10878 0.00000 0.00000 0.00001 0.00001 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00001 0.00001 2.11846 A6 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10299 0.00001 0.00000 0.00004 0.00004 2.10303 A9 2.12255 -0.00002 0.00000 -0.00003 -0.00003 2.12252 A10 2.06225 0.00001 0.00000 0.00000 0.00000 2.06225 A11 2.11013 -0.00002 0.00000 0.00003 0.00003 2.11016 A12 2.10302 0.00001 0.00000 -0.00003 -0.00003 2.10299 A13 2.12387 -0.00001 0.00000 -0.00001 -0.00001 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00001 0.00001 2.11725 A16 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A17 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14660 0.00000 0.00000 0.00004 0.00004 2.14664 A20 2.12635 0.00000 0.00000 0.00003 0.00003 2.12638 A21 1.94796 0.00000 0.00000 0.00002 0.00002 1.94797 A22 1.67301 -0.00002 0.00000 0.00004 0.00004 1.67305 A23 2.16439 -0.00001 0.00000 -0.00001 -0.00001 2.16438 A24 2.13122 0.00001 0.00000 0.00000 0.00000 2.13122 A25 1.43293 0.00001 0.00000 -0.00004 -0.00004 1.43289 A26 1.72910 0.00001 0.00000 -0.00007 -0.00007 1.72903 A27 1.97820 0.00000 0.00000 0.00002 0.00002 1.97823 A28 2.24690 0.00000 0.00000 0.00007 0.00007 2.24697 A29 2.12823 -0.00003 0.00000 0.00000 0.00000 2.12823 D1 -0.02012 0.00000 0.00000 -0.00001 -0.00001 -0.02013 D2 -3.14136 0.00000 0.00000 0.00003 0.00003 -3.14134 D3 3.12237 0.00000 0.00000 -0.00003 -0.00003 3.12234 D4 0.00112 0.00000 0.00000 0.00000 0.00000 0.00113 D5 0.00481 0.00000 0.00000 0.00003 0.00003 0.00484 D6 -3.13485 0.00000 0.00000 0.00004 0.00004 -3.13481 D7 -3.13765 0.00000 0.00000 0.00006 0.00006 -3.13759 D8 0.00588 0.00000 0.00000 0.00006 0.00006 0.00595 D9 0.01008 0.00000 0.00000 -0.00004 -0.00004 0.01004 D10 3.02979 0.00000 0.00000 0.00003 0.00003 3.02983 D11 3.13218 0.00000 0.00000 -0.00007 -0.00007 3.13211 D12 -0.13130 0.00000 0.00000 0.00000 0.00000 -0.13130 D13 0.01402 0.00000 0.00000 0.00005 0.00005 0.01407 D14 3.02245 0.00000 0.00000 0.00004 0.00004 3.02249 D15 -3.00424 0.00000 0.00000 -0.00002 -0.00002 -3.00427 D16 0.00419 0.00000 0.00000 -0.00004 -0.00004 0.00415 D17 2.77212 0.00000 0.00000 0.00013 0.00013 2.77225 D18 0.03375 0.00000 0.00000 -0.00016 -0.00016 0.03359 D19 -0.49644 0.00000 0.00000 0.00021 0.00021 -0.49622 D20 3.04838 -0.00001 0.00000 -0.00009 -0.00009 3.04830 D21 -0.02950 0.00000 0.00000 -0.00003 -0.00003 -0.02953 D22 3.12326 0.00000 0.00000 -0.00004 -0.00004 3.12322 D23 -3.03850 0.00000 0.00000 -0.00002 -0.00002 -3.03852 D24 0.11426 0.00000 0.00000 -0.00003 -0.00003 0.11423 D25 -1.07891 0.00001 0.00000 0.00003 0.00003 -1.07889 D26 0.39427 0.00000 0.00000 0.00001 0.00001 0.39428 D27 -2.90389 0.00001 0.00000 0.00008 0.00008 -2.90380 D28 1.92641 0.00001 0.00000 0.00001 0.00001 1.92643 D29 -2.88358 0.00000 0.00000 -0.00001 -0.00001 -2.88359 D30 0.10144 0.00001 0.00000 0.00007 0.00007 0.10151 D31 0.02044 0.00000 0.00000 -0.00002 -0.00002 0.02043 D32 -3.12316 0.00000 0.00000 -0.00002 -0.00002 -3.12319 D33 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D34 0.00678 0.00000 0.00000 -0.00001 -0.00001 0.00677 D35 0.98873 -0.00001 0.00000 -0.00027 -0.00027 0.98846 D36 -1.16855 0.00000 0.00000 -0.00025 -0.00025 -1.16881 D37 -3.13233 -0.00001 0.00000 -0.00028 -0.00028 -3.13261 D38 1.82035 -0.00001 0.00000 0.00006 0.00006 1.82041 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000471 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-1.786405D-10 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(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,9) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,10) 1.3706 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0877 -DE/DX = 0.0 ! ! R13 R(9,16) 1.0851 -DE/DX = 0.0 ! ! R14 R(9,17) 1.0826 -DE/DX = 0.0 ! ! R15 R(10,14) 2.0774 -DE/DX = 0.0 ! ! R16 R(10,18) 1.0839 -DE/DX = 0.0 ! ! R17 R(10,19) 1.0838 -DE/DX = 0.0 ! ! R18 R(13,14) 1.454 -DE/DX = 0.0 ! ! R19 R(13,15) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.824 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6464 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6097 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.378 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0026 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4922 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.6132 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1581 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.9014 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.4941 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6891 -DE/DX = 0.0 ! ! A14 A(4,5,11) 116.999 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.3088 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1826 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.9398 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.8775 -DE/DX = 0.0 ! ! A19 A(3,9,16) 122.9911 -DE/DX = 0.0 ! ! A20 A(3,9,17) 121.8309 -DE/DX = 0.0 ! ! A21 A(16,9,17) 111.6096 -DE/DX = 0.0 ! ! A22 A(4,10,14) 95.8562 -DE/DX = 0.0 ! ! A23 A(4,10,18) 124.0105 -DE/DX = 0.0 ! ! A24 A(4,10,19) 122.1098 -DE/DX = 0.0 ! ! A25 A(14,10,18) 82.1008 -DE/DX = 0.0 ! ! A26 A(14,10,19) 99.0699 -DE/DX = 0.0 ! ! A27 A(18,10,19) 113.3426 -DE/DX = 0.0 ! ! A28 A(14,13,15) 128.7376 -DE/DX = 0.0 ! ! A29 A(10,14,13) 121.9386 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1529 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9869 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.8984 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0644 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2755 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.6135 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7738 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.3371 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5777 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 173.5944 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.4605 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -7.5228 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8031 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 173.1737 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) -172.1304 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 0.2401 -DE/DX = 0.0 ! ! D17 D(2,3,9,16) 158.8307 -DE/DX = 0.0 ! ! D18 D(2,3,9,17) 1.9338 -DE/DX = 0.0 ! ! D19 D(4,3,9,16) -28.4436 -DE/DX = 0.0 ! ! D20 D(4,3,9,17) 174.6595 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6905 -DE/DX = 0.0 ! ! D22 D(3,4,5,11) 178.9497 -DE/DX = 0.0 ! ! D23 D(10,4,5,6) -174.0934 -DE/DX = 0.0 ! ! D24 D(10,4,5,11) 6.5468 -DE/DX = 0.0 ! ! D25 D(3,4,10,14) -61.8173 -DE/DX = 0.0 ! ! D26 D(3,4,10,18) 22.5902 -DE/DX = 0.0 ! ! D27 D(3,4,10,19) -166.3805 -DE/DX = 0.0 ! ! D28 D(5,4,10,14) 110.3754 -DE/DX = 0.0 ! ! D29 D(5,4,10,18) -165.2171 -DE/DX = 0.0 ! ! D30 D(5,4,10,19) 5.8122 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1713 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) -178.9441 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) -179.4963 -DE/DX = 0.0 ! ! D34 D(11,5,6,12) 0.3883 -DE/DX = 0.0 ! ! D35 D(4,10,14,13) 56.6498 -DE/DX = 0.0 ! ! D36 D(18,10,14,13) -66.9531 -DE/DX = 0.0 ! ! D37 D(19,10,14,13) -179.4691 -DE/DX = 0.0 ! ! D38 D(15,13,14,10) 104.2985 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C8H8O2S1|DP2615|16-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,2.7600301047,-1.0519282977,-0.4854856103|C,1 .617315695,-1.5296451349,0.0622483608|C,0.603365611,-0.6369695256,0.61 88939948|C,0.8592654924,0.7982757177,0.5528761798|C,2.0954155685,1.248 8452963,-0.0769904758|C,3.0074440833,0.3727601475,-0.5612171901|H,3.52 36526715,-1.7198735574,-0.8844621095|H,1.4220265858,-2.5994678593,0.12 40371075|C,-0.6009931604,-1.1336569952,1.0488155666|C,-0.1010003044,1. 7023336977,0.9256778844|H,2.2592273235,2.3257182119,-0.1318202512|H,3. 9378301445,0.704956147,-1.0162471508|S,-1.9702913626,-0.2245922011,-0. 6293592177|O,-1.4895069389,1.1427843353,-0.5146740554|O,-3.2279471149, -0.7663936925,-0.2249013285|H,-1.2387977051,-0.6095035765,1.7529933676 |H,-0.82529038,-2.1923521927,1.0193355913|H,-0.9235854294,1.472522105, 1.593080517|H,-0.0230728844,2.7567143744,0.6873608195||Version=EM64W-G 09RevD.01|State=1-A|HF=-0.0037278|RMSD=6.349e-010|RMSF=4.100e-006|Zero Point=0.1318992|Thermal=0.142126|Dipole=1.1031189,0.2611757,-0.1309679 |DipoleDeriv=-0.0351799,0.2351312,0.0489727,0.1514586,0.4228997,0.0093 069,0.0259311,-0.0980833,-0.0318645,-0.5624353,-0.3443486,0.0064499,0. 1046789,-0.3340619,-0.010537,0.1521377,0.1950547,-0.3269657,0.9136099, 0.3717975,0.0034538,-0.1118415,0.3099374,0.1371903,-0.2310141,-0.11907 57,0.2433191,-0.3985352,0.4229763,0.0681397,0.112421,-0.6280352,-0.127 7188,0.0199887,-0.2043076,-0.2639366,0.2479821,-0.3434475,-0.1432701,0 .0023016,-0.1547905,0.015486,-0.1313878,0.1540103,0.0244022,-0.4470618 ,0.1822555,0.0656851,0.0581869,-0.5644814,-0.0791342,0.0844261,-0.0875 506,-0.3054968,0.2351761,-0.0614724,-0.0312262,-0.1546704,0.1282856,0. 05306,-0.0586805,0.0244494,0.1552324,0.0906202,0.015688,0.0327353,-0.0 018905,0.3061869,-0.0245352,0.0340714,-0.0091868,0.154964,-1.4039772,- 0.3994633,-0.149432,0.1284576,-0.4914082,0.0844063,-0.3118614,0.025784 6,-0.7615245,0.2091731,-0.4519268,0.0281258,-0.0930416,-0.0423527,0.08 37841,0.2407381,-0.1509784,-0.0484936,0.0904594,0.05201,0.0275362,0.06 1252,0.273395,-0.0010685,0.0250363,-0.0201692,0.1199147,0.3145261,0.00 86397,-0.0479842,0.0952449,0.0935593,-0.037403,-0.0730455,-0.0075093,0 .1949392,2.1465355,0.5100062,0.2224847,-0.2005358,1.1177254,-0.2741532 ,-0.267928,-0.129025,0.9354114,-0.6226729,0.1519826,0.1477671,0.120327 4,-0.5390786,0.3121835,-0.0811636,0.1961453,-0.4471655,-1.4231432,-0.3 91097,-0.1655837,-0.2292681,-0.6550269,-0.1259388,0.5129104,0.1505878, -0.4296648,0.2435137,0.0681307,-0.0461928,-0.0841705,0.0302504,0.02119 11,0.0624151,-0.0065452,0.2867074,0.1580502,0.056967,0.0018544,0.06017 47,0.3288429,-0.0660198,0.0395602,0.0148555,0.196265,0.1457647,-0.0827 701,-0.0743218,-0.0001785,0.0529563,-0.0047105,-0.0525677,0.1366591,0. 1895055,0.0975943,-0.0011029,0.0048166,-0.0189615,0.3451319,0.0345709, 0.0103818,-0.0651223,0.1144633|Polar=159.4370737,13.2161269,117.900982 8,-16.1792915,2.7984627,47.0916733|HyperPolar=-251.3967861,251.2837715 ,39.9294876,26.1344164,-420.2184377,-3.2728884,44.7182866,-181.1038946 ,37.032435,-97.7290101|PG=C01 [X(C8H8O2S1)]|NImag=1||0.64406019,0.0889 7443,0.58737805,-0.24601534,-0.02904632,0.26110218,-0.38055469,-0.0998 4573,0.15491267,0.65938006,-0.15171318,-0.13047971,0.07236299,0.088281 05,0.55767072,0.15249653,0.04569229,-0.13317636,-0.25494787,-0.0260729 7,0.26100285,-0.06187305,-0.01467294,0.03295410,-0.13165309,0.09200332 ,0.03310463,0.67489916,0.01383533,0.02073538,-0.00644565,0.08249863,-0 .15077380,-0.04813221,0.06438256,0.61897334,0.03281380,0.00726619,-0.0 1102406,0.03799852,-0.05260256,-0.09084394,-0.21578473,0.00327116,0.25 774707,-0.01669962,-0.01953695,0.00559266,0.02153903,0.01452939,-0.006 56127,-0.09024076,-0.05348885,0.01103818,0.62548256,0.00558940,0.00181 961,-0.00235591,0.01070923,-0.03706669,-0.00488597,-0.00291509,-0.2355 7920,-0.00513647,-0.07503070,0.66628399,0.00652962,0.00884187,-0.00648 595,-0.00723579,-0.01002674,0.01004475,0.01292756,0.01593464,-0.074120 44,-0.20950470,0.02597806,0.24368302,0.02428202,0.04953132,-0.00735375 ,-0.02609039,0.00218853,0.01338626,0.00697562,-0.03266304,-0.00212622, -0.18971053,-0.07111648,0.06589971,0.59116916,0.01365126,-0.06273123,- 0.00914999,0.00586114,-0.00745224,-0.00336723,-0.03147441,-0.02153293, 0.01565621,-0.07343024,-0.08404002,0.03885252,-0.12073589,0.64056660,- 0.00881624,-0.02667859,0.00922256,0.01281429,-0.00148493,-0.00721396,- 0.00174369,0.01357782,0.00573936,0.06054575,0.04061844,-0.09714333,-0. 23060542,0.07239020,0.25841471,-0.07668643,-0.06305646,0.00267263,-0.0 0289111,-0.03450387,0.00352904,-0.01036339,0.00371281,0.00342288,-0.05 242616,0.01451558,0.02930985,-0.26924799,0.21145909,0.11166624,0.57407 888,-0.00620062,-0.26126758,-0.00320099,-0.06661276,-0.02816842,0.0325 9579,0.02351950,-0.01031871,-0.01090845,0.03862031,0.00241256,-0.01865 460,0.16134653,-0.25414765,-0.08668259,-0.10316754,0.66285768,0.004388 32,0.02450221,-0.06851821,0.00305121,0.01586714,0.00600778,0.00343614, -0.00217430,-0.00561812,0.03121118,-0.00700670,-0.00869552,0.11006185, -0.11202037,-0.11845706,-0.22331234,0.06920805,0.24870794,-0.12636940, 0.07927105,0.04366317,-0.03213015,0.01114584,0.01933426,-0.00076232,-0 .00044951,0.00444269,0.00020448,-0.00054893,-0.00025247,0.00018040,-0. 00077600,0.00096397,0.00376971,0.00446313,0.00182041,0.15585231,0.0795 1456,-0.10334194,-0.04125175,-0.00208165,0.00695522,0.00108750,-0.0004 7387,-0.00108831,-0.00014087,-0.00019237,0.00046025,0.00018558,-0.0009 2405,-0.00287722,0.00030374,0.01731390,-0.03421716,-0.00993394,-0.0925 7993,0.13411536,0.04363082,-0.04102514,-0.06615634,0.01885056,-0.00548 718,-0.00322453,0.00474035,0.00002605,0.00617419,-0.00015668,-0.000024 19,-0.00001760,0.00084715,0.00029838,0.00169582,0.00228358,-0.00369803 ,0.00594432,-0.06842305,0.04936203,0.05885084,-0.01191005,-0.02929999, 0.00789050,-0.04111896,-0.03172964,-0.00096679,0.00200793,0.02112663,0 .00332054,-0.00119980,0.00075535,0.00166532,0.00001155,0.00014707,0.00 002198,-0.00063591,-0.00080089,0.00417408,-0.00093685,-0.00056056,-0.0 0072858,0.05645868,-0.01740174,-0.02132091,0.00768700,-0.03184152,-0.2 1280334,0.01028842,0.00970154,-0.03011028,-0.00629021,0.00074389,-0.00 056307,-0.00068926,0.00078742,0.00038081,-0.00031897,-0.00126600,0.000 74700,0.00038302,-0.00043412,0.00079598,0.00030516,0.03933058,0.264384 46,0.00826235,0.01338464,0.00234984,-0.00119027,0.01033366,-0.04005359 ,0.00355396,-0.01154193,0.00480163,0.00131332,-0.00114608,0.00100446,0 .00028379,0.00002220,-0.00010876,0.00404942,0.00039108,0.00581089,-0.0 0070279,0.00037926,-0.00197683,-0.01552894,-0.01132649,0.02976467,0.01 212244,0.02031849,-0.00455692,-0.06644286,0.01240455,0.03795985,-0.329 26252,-0.10309306,0.10030099,0.01335287,-0.07286283,-0.00675997,-0.013 61270,0.00157141,0.00913134,0.00419797,-0.01810244,-0.00215668,0.00015 174,-0.00085263,-0.00047871,-0.00168274,0.00009029,0.00001955,0.528391 67,0.00191318,-0.00244633,-0.00108055,0.01239085,0.00909066,-0.0043160 7,-0.14087421,-0.12432505,0.04562945,-0.03363651,-0.02748798,0.0121272 6,0.00175800,-0.00311677,-0.00070025,-0.00120919,0.00117227,0.00066431 ,0.00008930,0.00029532,-0.00010175,0.00059786,-0.00095379,-0.00043474, 0.14358753,0.46570451,0.00293851,0.00114825,0.00007919,0.02270004,-0.0 0031437,0.00018217,0.14355325,0.05789859,-0.10903862,0.01146084,-0.003 16196,0.00260401,-0.00189734,0.00018928,0.00352493,0.00071518,-0.00293 876,-0.00009904,-0.00008097,0.00016251,-0.00070192,0.00016709,-0.00016 567,-0.00103258,-0.24716948,0.01304252,0.24743152,0.00876980,0.0135686 8,-0.00372647,-0.01094465,0.00249163,0.00846798,0.03918288,0.05239269, -0.01514110,-0.22711897,0.14220366,0.06856235,-0.06535335,0.01611477,0 .03591131,0.00423582,-0.02003241,-0.00192338,-0.00033728,0.00022346,-0 .00013299,0.00001353,0.00015621,-0.00019996,-0.04513269,0.00021443,-0. 01438673,0.42751546,-0.00356715,-0.00548713,0.00141985,0.00367207,-0.0 0439758,-0.00312360,0.00914304,-0.05509961,-0.00397231,0.19094064,-0.2 4079801,-0.06954160,0.01722474,0.00515727,-0.01093415,-0.00405445,0.00 753790,0.00214349,0.00010499,-0.00001039,0.00007938,0.00051849,-0.0004 3680,-0.00016183,0.00931425,-0.00723698,0.00061907,-0.16229364,0.56601 849,0.00208962,0.00408859,-0.00078596,-0.00253498,0.00099877,0.0043456 3,0.01094555,0.00499887,0.00137864,0.10358430,-0.09728900,-0.09630575, 0.01756624,-0.00789674,-0.00374497,0.00372315,-0.00322245,-0.00012425, -0.00016754,0.00002651,-0.00031239,-0.00012628,0.00030222,-0.00014298, -0.01472897,0.00287587,-0.00731853,-0.22544561,0.02795466,0.24593523,0 .00003292,0.00081429,0.00413859,0.00041338,-0.00006511,-0.00025339,-0. 00208622,0.00014979,0.00221139,-0.01140801,-0.02661869,0.00858544,-0.0 3946217,-0.02784383,-0.00224201,0.00150681,0.02220106,0.00321861,0.000 01456,0.00033632,-0.00027030,-0.00019194,-0.00006483,-0.00037613,0.000 04401,-0.00067868,-0.00013803,-0.00160040,-0.00091062,0.00070310,0.053 89823,0.00094531,-0.00189802,-0.00077394,0.00083967,0.00042352,-0.0004 0705,-0.00131771,0.00082953,0.00068126,-0.01395306,-0.01675062,0.00659 989,-0.02714663,-0.21354051,0.00921593,0.00869478,-0.03487977,-0.00557 476,0.00000700,-0.00031805,0.00001912,0.00001089,-0.00022969,0.0000127 5,0.00061414,-0.00028813,-0.00003808,-0.00093886,0.00034671,-0.0000490 3,0.03146661,0.26570616,0.00393177,-0.00098081,0.00608857,-0.00000396, -0.00008902,-0.00005330,0.00205282,0.00049709,0.00100992,0.00925442,0. 01214567,0.00213099,-0.00248371,0.00954960,-0.04084802,0.00286183,-0.0 1205440,0.00483374,-0.00028208,-0.00016705,-0.00041578,-0.00036251,0.0 0005816,-0.00073867,-0.00029355,0.00031643,-0.00019004,0.00054326,0.00 081324,-0.00060421,-0.01497752,-0.00953065,0.03020796,-0.00744783,-0.0 1402210,0.00642954,0.00071948,-0.00011441,0.00052632,-0.00014237,-0.00 005526,0.00005236,0.00111224,0.00086287,0.00341545,-0.03159416,0.00416 058,0.01855416,-0.17132490,-0.04872634,0.06380919,0.00057256,0.0000587 7,-0.00034595,-0.00007965,-0.00011103,-0.00010009,0.00022607,0.0002037 7,-0.00017148,-0.00057605,0.00015925,-0.00015834,-0.00045061,0.0007751 3,-0.00089046,0.20896468,-0.02632123,-0.02202357,0.01222393,0.00000293 ,-0.00314632,-0.00016442,-0.00014620,-0.00011208,0.00000839,0.00135616 ,-0.00132800,-0.00083055,0.01637987,0.00483898,-0.00830188,-0.04844153 ,-0.05139737,0.02393053,-0.00048431,-0.00063434,0.00023459,-0.00041737 ,-0.00015211,0.00019741,0.00024725,0.00010976,0.00003927,0.00024259,0. 00015397,-0.00035207,0.00087792,0.00021904,-0.00036212,0.05668556,0.07 340259,0.00602983,0.00602617,0.00354140,0.00053111,-0.00010607,0.00148 948,0.00019075,0.00026270,0.00013902,0.00343724,-0.00106185,0.00587875 ,0.01911514,-0.00219440,-0.00430222,0.06364397,0.02420950,-0.07190838, -0.00036123,-0.00004617,0.00005180,-0.00011638,0.00005020,-0.00022363, -0.00043752,-0.00010710,-0.00031153,0.00028300,0.00013897,0.00006752,- 0.00090209,-0.00029667,-0.00182684,-0.09136598,-0.02669526,0.06765342, -0.00202969,-0.00338360,0.00088806,0.00500299,-0.00213101,-0.00361547, -0.02955806,-0.00629473,-0.00021039,-0.00438690,0.00666443,0.00126916, 0.00112940,-0.00011774,-0.00089061,0.00045512,0.00276698,-0.00014722,- 0.00043924,0.00055420,0.00029154,0.00003405,0.00070279,-0.00006767,0.0 1400496,-0.00499143,0.01083125,0.00316043,-0.00501783,-0.00200293,-0.0 0007015,-0.00054145,-0.00006933,-0.00061049,-0.00030277,0.00028995,0.4 4803262,0.00552155,0.01004652,-0.00230552,-0.01023981,0.00188929,0.006 63598,0.03195286,0.02094887,-0.00996147,0.02124584,-0.02775019,-0.0075 0781,-0.01041165,0.00042491,0.00617960,0.00372524,-0.01032952,-0.00185 022,0.00021454,-0.00028120,-0.00032184,0.00024093,0.00025962,0.0000303 4,-0.04476866,-0.00403713,-0.01872611,-0.04045961,-0.00168321,-0.01917 871,-0.00003021,0.00040042,-0.00031669,-0.00025622,0.00000100,-0.00003 950,0.31489947,0.43339137,-0.00273512,-0.00347174,0.00128364,0.0049200 1,-0.00148992,-0.00411287,-0.02495269,-0.01019906,0.00393217,-0.006730 74,0.01242205,0.00189357,0.00272947,-0.00043746,-0.00204289,-0.0006517 7,0.00392700,0.00018708,0.00017656,-0.00005840,0.00009130,0.00001261,- 0.00005771,0.00028627,0.01938673,-0.00091588,-0.00620992,0.01282460,-0 .00578186,0.00623883,0.00010024,0.00006537,0.00009208,0.00004421,-0.00 002136,0.00012845,-0.08566034,-0.01903352,0.09477333,-0.00529423,-0.00 848433,0.00226514,0.00780700,-0.00184779,-0.00516942,-0.02548411,-0.01 888365,0.00838941,-0.03746611,0.03574320,0.00377248,0.01086142,-0.0009 1770,-0.00740838,-0.00346868,0.01029751,0.00201676,0.00018893,-0.00012 698,0.00004784,-0.00000950,-0.00029048,0.00010238,0.03332788,0.0000146 8,0.01141082,0.04165485,-0.00655359,0.01662995,0.00002453,0.00025948,0 .00025356,0.00042923,0.00012245,-0.00001894,-0.07343031,-0.09570533,-0 .02005652,0.06859408,-0.00515724,-0.00954568,0.00210810,0.00919394,-0. 00192795,-0.00575986,-0.02487706,-0.02120173,0.01107407,-0.02455551,0. 03164066,0.00937588,0.01117196,-0.00042597,-0.00676309,-0.00352537,0.0 1035052,0.00184155,-0.00019019,0.00027306,0.00026596,-0.00002371,-0.00 007162,0.00002352,0.03920509,-0.01139940,0.01949380,0.04570820,-0.0064 9141,0.02132309,0.00006664,-0.00035805,0.00021162,0.00019318,-0.000019 06,0.00003923,-0.15515468,-0.33482157,-0.02706118,0.11172441,0.3610039 1,-0.00372254,-0.00646645,0.00151670,0.00546111,-0.00125275,-0.0033823 2,-0.01742799,-0.01405257,0.00523953,-0.02721343,0.02656619,0.00738753 ,0.00942488,-0.00033177,-0.00537430,-0.00292728,0.00758840,0.00176868, 0.00003449,-0.00003151,0.00003558,-0.00005777,-0.00018972,-0.00008210, 0.02152712,0.00363641,0.01105165,0.02906362,-0.00591126,0.00041802,-0. 00014853,0.00019337,-0.00000999,0.00028768,0.00013856,-0.00019233,-0.0 1754611,-0.01064201,-0.02654164,0.00221281,-0.00485923,0.02620327,0.00 070477,0.00117025,-0.00022152,-0.00210171,0.00097378,0.00160827,0.0071 2036,0.00286724,-0.00323851,-0.00026280,-0.00318161,-0.00133681,0.0001 6887,0.00024887,0.00009592,-0.00062999,-0.00090638,0.00034146,0.000267 73,-0.00035007,-0.00021771,-0.00007308,-0.00049175,-0.00004086,-0.0178 2460,0.00298486,-0.00870293,-0.00268583,0.00020550,-0.00032196,0.00006 739,0.00033532,-0.00001093,0.00044730,0.00022736,-0.00025580,-0.364823 30,-0.18263153,0.11266877,-0.00882745,0.00238332,0.00795866,0.39014150 ,0.00014415,-0.00000627,-0.00007326,-0.00025816,0.00047526,0.00042476, 0.00252627,0.00106988,-0.00116315,-0.00053559,-0.00103315,-0.00037684, 0.00037149,0.00020431,-0.00017622,-0.00043532,-0.00003101,0.00023031,0 .00003809,-0.00008818,-0.00004787,-0.00013247,-0.00029215,-0.00006559, -0.00150567,0.00259857,-0.00162488,-0.00161182,-0.00004649,-0.00089093 ,0.00002617,0.00001688,0.00001112,0.00017234,0.00007529,-0.00009704,-0 .15045544,-0.08577230,0.04881915,-0.02403768,-0.01491072,0.00810021,0. 17653040,0.09869834,-0.00027074,-0.00069856,0.00009355,0.00075546,-0.0 0038894,-0.00029083,-0.00279492,-0.00091305,0.00092909,-0.00073260,0.0 0127500,0.00085797,0.00036505,-0.00004802,-0.00010891,0.00003719,0.000 51700,0.00001275,-0.00015114,0.00015733,0.00006420,0.00004303,0.000189 01,-0.00007991,0.00022819,-0.00181323,0.00538215,0.00116748,0.00038008 ,0.00054900,-0.00003644,-0.00014806,-0.00000844,-0.00014293,-0.0000727 6,0.00004883,0.11143307,0.06257865,-0.04818748,-0.00065105,-0.00794141 ,0.00099724,-0.11149461,-0.05358815,0.04211061,-0.00121798,-0.00118270 ,0.00047030,0.00090280,-0.00184048,0.00244179,-0.03354996,0.00521682,0 .02496631,-0.00360567,0.00302595,-0.00005661,0.00119516,0.00007600,-0. 00076053,-0.00030970,0.00138361,0.00026981,-0.00027443,0.00006881,-0.0 0014197,0.00009986,-0.00007314,0.00000038,-0.09017830,0.05250655,0.070 35180,0.00308667,-0.00157040,0.00176849,-0.00000179,-0.00007404,-0.000 03575,-0.00002694,-0.00003562,0.00004266,0.00179178,0.00426438,-0.0063 0561,-0.00282591,-0.00266029,-0.00172016,-0.00086263,-0.00047635,0.000 80781,0.12090592,0.00058378,0.00162750,-0.00026677,-0.00298886,0.00017 684,-0.00060588,0.00031640,0.00949018,0.00217425,0.00213529,-0.0030547 0,-0.00007788,-0.00140840,0.00010826,0.00057286,0.00055023,-0.00130514 ,-0.00037146,0.00015203,-0.00011171,0.00013289,-0.00000932,-0.00002747 ,0.00000952,0.04995084,-0.07778225,-0.05944471,-0.00410125,-0.00096311 ,-0.00017258,0.00006153,0.00007591,0.00000187,-0.00002504,-0.00000311, 0.00002310,0.00105501,0.00019315,0.00242659,0.00171373,0.00146938,0.00 101477,0.00006149,-0.00017376,0.00037873,-0.05957139,0.08714299,-0.000 91285,-0.00130781,0.00050429,0.00369907,-0.00062330,0.00319399,0.01128 189,-0.00727902,-0.00498568,-0.00261492,0.00413814,-0.00093815,0.00119 179,-0.00026176,-0.00064368,-0.00030440,0.00138731,0.00031980,-0.00020 046,0.00000198,-0.00041986,0.00000732,-0.00004735,0.00002341,0.0847746 2,-0.06188125,-0.11090092,0.00421256,-0.00014235,0.00146273,-0.0000431 4,0.00001648,-0.00000556,0.00003174,0.00000761,0.00000954,-0.00987259, 0.00806123,-0.01740843,-0.00299553,-0.00456545,-0.00223369,0.00204523, 0.00045461,-0.00133659,-0.09414263,0.06893437,0.13115294,-0.00005825,- 0.00053781,-0.00001067,-0.00149033,-0.00041767,-0.00112386,-0.01387212 ,-0.03192061,0.00424415,-0.00180608,0.00028626,0.00380062,0.00028526,- 0.00055459,-0.00023143,-0.00020276,0.00036505,-0.00000841,0.00003118,0 .00007530,0.00016342,-0.00077774,0.00035052,0.00051035,-0.04154991,-0. 03494416,-0.00181007,0.00101650,0.00012116,0.00028555,-0.00006427,-0.0 0008453,0.00015075,0.00000326,-0.00000067,0.00002247,0.00092017,0.0048 4196,-0.00207251,-0.00100587,-0.00048360,-0.00113723,-0.00030123,-0.00 094832,0.00070409,0.00432951,0.01103959,0.00383919,0.05454292,-0.00003 362,-0.00072134,-0.00000211,0.00046334,-0.00028691,0.00020818,-0.01880 741,-0.01882629,0.00450171,-0.00191480,0.00033489,-0.00068890,0.000350 75,-0.00010050,-0.00011838,-0.00004259,0.00032223,0.00006841,-0.000097 67,0.00016000,0.00000729,0.00020915,0.00046553,-0.00012166,-0.03790940 ,-0.21819688,-0.00596548,0.00039945,-0.00005078,0.00031113,-0.00005494 ,-0.00006237,-0.00003719,-0.00006477,-0.00004349,0.00002105,0.00427208 ,-0.00309792,0.00350668,-0.00016812,0.00006192,-0.00019761,-0.00127486 ,-0.00093351,0.00037963,0.00155051,-0.01746794,-0.00742739,0.05293092, 0.25858887,-0.00005228,-0.00019468,-0.00001721,-0.00047584,0.00047271, -0.00273444,0.00475400,0.00834061,0.00406728,0.00165670,0.00154714,0.0 0478601,0.00020872,-0.00008255,-0.00027408,-0.00017284,0.00015279,-0.0 0010069,0.00011159,0.00000043,0.00025319,0.00053121,-0.00009515,0.0002 4350,-0.00021123,-0.00639457,-0.03511446,0.00153809,-0.00013605,0.0006 2171,0.00008083,0.00000422,0.00016787,0.00004252,-0.00000093,0.0000298 7,-0.00220362,0.00681715,-0.00143179,-0.00128944,-0.00110411,-0.001776 50,0.00037154,-0.00040882,-0.00052399,0.00234582,-0.01445017,0.0020134 1,-0.00713592,0.00558956,0.03008650,-0.00004169,0.00001850,0.00018425, 0.00002602,-0.00030433,-0.00007320,-0.00143111,-0.00001872,-0.00074766 ,-0.02678102,0.00722323,0.02004650,0.00066679,0.00132472,0.00389771,-0 .00022009,0.00005734,-0.00014774,0.00000141,0.00001241,0.00000881,0.00 000980,0.00004720,-0.00005408,0.00012598,0.00036151,0.00056852,-0.1374 1262,-0.03112141,0.08751914,0.00004660,0.00008170,-0.00004855,-0.00027 911,0.00001292,-0.00025851,0.00097146,-0.00133035,-0.00314206,-0.00357 311,-0.00149829,-0.00394337,-0.00046965,0.00046828,0.00065725,0.000476 68,0.00031211,-0.00014644,0.00010157,0.00017627,0.00012641,0.16859617, 0.00010855,0.00044907,0.00001788,-0.00033147,0.00005771,0.00039350,0.0 0133718,-0.00067563,-0.00131655,0.01755465,0.00389920,-0.01100678,0.00 138224,-0.00135685,0.00070333,0.00054777,-0.00005226,-0.00026463,0.000 01776,-0.00002962,-0.00003640,-0.00003053,0.00004607,-0.00002141,-0.00 005339,-0.00184033,-0.00047225,-0.03137762,-0.04271752,0.02596650,-0.0 0004871,-0.00006371,0.00000680,-0.00006899,-0.00006726,-0.00010515,-0. 00123032,-0.00105627,-0.00254965,-0.00102314,-0.00031216,-0.00192363,0 .00020993,0.00015472,0.00013389,-0.00030934,0.00032322,0.00050340,0.00 000861,0.00010151,0.00015091,0.02949155,0.05205570,-0.00088604,-0.0016 8747,0.00061445,0.00132790,-0.00030047,-0.00085161,-0.00447512,-0.0043 9853,-0.00021455,0.00976625,0.00555910,-0.00181594,0.00528556,-0.00050 897,0.00320704,-0.00089668,0.00213145,0.00017443,0.00005063,-0.0000459 2,0.00000889,-0.00002146,-0.00008492,-0.00003076,0.00500538,-0.0007134 3,0.00129352,0.09964154,0.02282660,-0.10348937,-0.00006032,0.00012378, -0.00001050,-0.00010226,0.00005213,-0.00050414,-0.00230862,0.00217696, -0.00229678,-0.00939230,-0.00706016,-0.01612785,0.00076031,0.00026171, -0.00066580,-0.00059383,-0.00011903,-0.00006493,-0.00007882,-0.0002436 3,-0.00007677,-0.11210378,-0.02489762,0.12009437,0.00021145,0.00035597 ,-0.00017667,-0.00037323,0.00064993,-0.00014174,0.00009198,0.00068206, 0.00404670,0.00142079,0.02469731,-0.00063715,-0.00185566,0.00123670,-0 .00090387,0.00016314,-0.00047303,-0.00010455,0.00001483,-0.00001593,0. 00003218,-0.00001943,0.00006432,0.00016540,-0.00025683,-0.00028885,-0. 00033968,-0.03747250,-0.01631496,0.00067128,-0.00071254,0.00002633,0.0 0041019,0.00005767,-0.00000514,0.00013023,-0.00015324,-0.00107112,-0.0 0055692,-0.00150439,-0.00152345,-0.00012751,-0.00005737,0.00011995,0.0 0007677,0.00006488,0.00017275,0.00014890,-0.00010217,0.00001621,-0.000 22604,-0.00081410,-0.01618516,0.00908136,0.04129668,-0.00038655,-0.000 78516,0.00013295,0.00028409,-0.00023587,-0.00049033,0.00067734,-0.0024 0709,0.00122936,0.00914813,-0.03139626,0.00150532,0.00191205,-0.000360 06,-0.00140244,-0.00081536,0.00071233,0.00035664,0.00005709,-0.0000569 0,0.00001145,0.00006777,-0.00011765,0.00003529,0.00184400,0.00014060,0 .00025747,-0.01289950,-0.21379507,0.04020589,0.00031558,0.00037138,-0. 00007382,0.00017248,0.00012607,-0.00002166,-0.00128927,0.00127670,-0.0 0008930,-0.00183929,-0.00331624,-0.00137968,0.00063633,-0.00000666,-0. 00037613,-0.00029896,0.00028163,0.00003088,-0.00012741,-0.00024686,-0. 00020841,-0.00531465,-0.00891605,0.00692817,0.00785589,0.25873143,0.00 030140,0.00060912,-0.00023145,-0.00063474,0.00020415,-0.00032671,0.003 68480,0.00032612,0.00468680,0.00465356,-0.00817894,0.00525187,-0.00189 920,-0.00065895,-0.00154123,0.00035097,-0.00074960,-0.00024522,0.00002 386,0.00000871,0.00005450,0.00007452,0.00000225,0.00018406,-0.00154020 ,0.00016682,-0.00063174,-0.00125840,0.04332951,-0.04818848,0.00040929, -0.00011382,0.00017908,0.00008412,-0.00003102,0.00023065,-0.00040740,- 0.00259491,-0.00067375,-0.00012146,-0.00064400,0.00110094,-0.00000827, 0.00021068,0.00015591,0.00029140,-0.00016039,0.00025708,-0.00011137,0. 00020838,-0.00021873,0.00765608,0.01471746,0.00075476,-0.01154876,-0.0 4665160,0.03920238||0.00000050,-0.00000019,0.00000081,-0.00000080,0.00 000043,0.00000011,-0.00000158,0.00000247,0.00000945,0.00000165,0.00000 784,-0.00000636,0.00000032,-0.00000484,-0.00000302,0.00000008,0.,-0.00 000102,-0.00000034,0.00000001,-0.00000077,-0.00000026,0.00000007,-0.00 000097,0.00000739,-0.00000894,-0.00000387,0.00001181,0.00000164,0.0000 1168,0.00000029,0.00000005,0.00000066,0.00000032,-0.00000001,0.0000007 0,-0.00000762,-0.00000392,0.00000046,-0.00000378,0.00000304,-0.0000090 4,-0.00000353,0.00000056,-0.00000359,-0.00000096,0.00000166,0.00000077 ,0.00000216,-0.00000240,0.00000385,-0.00000544,0.00000025,-0.00000314, -0.00000023,0.00000225,0.00000327|||@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 13:20:02 2017.