Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5028. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Dec-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo _tsberny_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.80628 0.04953 -0.7751 C -2.02423 1.11906 -0.51587 C -0.82594 1.01751 0.32282 C -0.49339 -0.30294 0.88453 C -1.37414 -1.42307 0.54016 C -2.46738 -1.25659 -0.23526 H 0.83158 2.12172 1.16516 H -3.69976 0.12465 -1.39161 H -2.25679 2.10514 -0.9191 C -0.00356 2.08385 0.47647 C 0.64267 -0.51696 1.60474 H -1.10633 -2.39993 0.94257 H -3.12518 -2.08945 -0.48364 H 0.91125 -1.49724 1.97669 O 1.79929 1.13239 -0.51156 S 2.10559 -0.25045 -0.2791 O 1.92737 -1.4167 -1.07105 H -0.15086 3.01566 -0.05473 H 1.2069 0.27883 2.07611 Add virtual bond connecting atoms O15 and H7 Dist= 4.11D+00. Add virtual bond connecting atoms O15 and C10 Dist= 4.28D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3501 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4534 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0881 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4662 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.473 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3554 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.466 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.362 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3506 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0831 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.1741 calculate D2E/DX2 analytically ! ! R15 R(10,15) 2.2653 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.0827 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0823 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.0834 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4353 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4209 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.3682 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.9877 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6432 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.8973 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4568 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.6454 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.6938 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4156 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6725 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.3709 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.0604 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.3496 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.8029 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.7742 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4227 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8491 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.4727 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.6778 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 124.5709 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 95.9122 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 122.6131 calculate D2E/DX2 analytically ! ! A22 A(7,10,18) 112.7542 calculate D2E/DX2 analytically ! ! A23 A(15,10,18) 104.8191 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 122.0741 calculate D2E/DX2 analytically ! ! A25 A(4,11,19) 123.2994 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 112.7374 calculate D2E/DX2 analytically ! ! A27 A(7,15,16) 114.1108 calculate D2E/DX2 analytically ! ! A28 A(10,15,16) 120.255 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 132.355 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.7927 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.4413 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.5633 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.2026 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.4703 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.3117 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.8706 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3475 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0404 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.6825 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.7363 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -5.5409 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1432 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 175.7796 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -173.5093 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.1271 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 172.6041 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -116.1386 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -4.3288 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -12.8869 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 58.3704 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 170.1802 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.5004 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 178.6551 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -176.2331 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 3.9223 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -176.9709 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 19.8195 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -2.491 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -165.7006 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.7133 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.514 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4493 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3234 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,16) -39.597 calculate D2E/DX2 analytically ! ! D36 D(18,10,15,16) -165.6041 calculate D2E/DX2 analytically ! ! D37 D(7,15,16,17) 134.4415 calculate D2E/DX2 analytically ! ! D38 D(10,15,16,17) 103.4555 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.806279 0.049530 -0.775095 2 6 0 -2.024234 1.119060 -0.515872 3 6 0 -0.825942 1.017514 0.322818 4 6 0 -0.493393 -0.302937 0.884532 5 6 0 -1.374143 -1.423071 0.540159 6 6 0 -2.467376 -1.256592 -0.235260 7 1 0 0.831577 2.121715 1.165159 8 1 0 -3.699758 0.124649 -1.391609 9 1 0 -2.256787 2.105139 -0.919098 10 6 0 -0.003558 2.083847 0.476469 11 6 0 0.642669 -0.516960 1.604738 12 1 0 -1.106330 -2.399926 0.942573 13 1 0 -3.125183 -2.089452 -0.483642 14 1 0 0.911245 -1.497237 1.976692 15 8 0 1.799294 1.132393 -0.511556 16 16 0 2.105590 -0.250454 -0.279097 17 8 0 1.927367 -1.416700 -1.071049 18 1 0 -0.150855 3.015655 -0.054731 19 1 0 1.206898 0.278830 2.076108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350069 0.000000 3 C 2.462548 1.466157 0.000000 4 C 2.868455 2.515289 1.472991 0.000000 5 C 2.439152 2.828471 2.510820 1.465951 0.000000 6 C 1.453352 2.432867 2.859600 2.461707 1.350610 7 H 4.614383 3.462201 2.162445 2.777271 4.221532 8 H 1.088135 2.136153 3.463421 3.955303 3.396417 9 H 2.132652 1.090424 2.184628 3.487330 3.918770 10 C 3.682405 2.449222 1.355356 2.470464 3.765771 11 C 4.228446 3.779672 2.480876 1.362035 2.453955 12 H 3.440937 3.918274 3.484481 2.185503 1.089911 13 H 2.182175 3.392297 3.948433 3.462637 2.135035 14 H 4.876967 4.655633 3.475211 2.142936 2.700394 15 O 4.738496 3.823554 2.757035 3.043953 4.207993 16 S 4.945954 4.357416 3.250219 2.848069 3.762280 17 O 4.964355 4.727944 3.930518 3.305275 3.673690 18 H 4.045751 2.705415 2.142628 3.465920 4.642480 19 H 4.928238 4.226649 2.784263 2.156223 3.452156 6 7 8 9 10 6 C 0.000000 7 H 4.925162 0.000000 8 H 2.182598 5.573000 0.000000 9 H 3.437036 3.725909 2.495551 0.000000 10 C 4.211353 1.083134 4.581492 2.650491 0.000000 11 C 3.688499 2.681701 5.314737 4.653171 2.907713 12 H 2.132358 4.924456 4.306710 5.008491 4.640860 13 H 1.089981 6.009028 2.461053 4.305616 5.299319 14 H 4.045457 3.709683 5.936103 5.603493 3.988947 15 O 4.897761 2.174076 5.659471 4.190957 2.265333 16 S 4.682548 3.055515 5.922875 4.998875 3.235482 17 O 4.476376 4.326865 5.843206 5.471159 4.286853 18 H 4.863225 1.803450 4.768634 2.451758 1.082652 19 H 4.604371 2.089717 6.010333 4.929886 2.698543 11 12 13 14 15 11 C 0.000000 12 H 2.653869 0.000000 13 H 4.585932 2.491235 0.000000 14 H 1.082324 2.440258 4.764107 0.000000 15 O 2.921788 4.799419 5.884857 3.727595 0.000000 16 S 2.400000 4.053287 5.548400 2.840689 1.435312 17 O 3.101583 3.771568 5.130877 3.213676 2.612912 18 H 3.982824 5.588923 5.923910 5.061712 2.749263 19 H 1.083432 3.716404 5.561295 1.803249 2.788460 16 17 18 19 16 S 0.000000 17 O 1.420944 0.000000 18 H 3.976098 4.999768 0.000000 19 H 2.575807 3.646710 3.724806 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 -2.806279 0.049530 -0.775095 2 6 0 -2.024234 1.119060 -0.515872 3 6 0 -0.825942 1.017514 0.322818 4 6 0 -0.493393 -0.302937 0.884532 5 6 0 -1.374143 -1.423071 0.540159 6 6 0 -2.467376 -1.256592 -0.235260 7 1 0 0.831577 2.121715 1.165159 8 1 0 -3.699758 0.124649 -1.391609 9 1 0 -2.256787 2.105139 -0.919098 10 6 0 -0.003558 2.083847 0.476469 11 6 0 0.642669 -0.516960 1.604738 12 1 0 -1.106330 -2.399926 0.942573 13 1 0 -3.125183 -2.089452 -0.483642 14 1 0 0.911245 -1.497237 1.976692 15 8 0 1.799294 1.132393 -0.511556 16 16 0 2.105590 -0.250454 -0.279097 17 8 0 1.927367 -1.416700 -1.071049 18 1 0 -0.150855 3.015655 -0.054731 19 1 0 1.206898 0.278830 2.076108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6331957 0.7915578 0.6702215 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 339.2458488495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.672826272540E-02 A.U. after 22 cycles NFock= 21 Conv=0.45D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.40D-06 Max=8.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.82D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.12D-07 Max=4.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.90D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.87D-09 Max=2.96D-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 -- -1.17255 -1.09780 -1.08895 -1.01644 -0.99122 Alpha occ. eigenvalues -- -0.90401 -0.84348 -0.77156 -0.74139 -0.71500 Alpha occ. eigenvalues -- -0.63250 -0.61054 -0.59277 -0.56058 -0.54067 Alpha occ. eigenvalues -- -0.53579 -0.52776 -0.52051 -0.50856 -0.49480 Alpha occ. eigenvalues -- -0.48152 -0.45252 -0.43703 -0.43254 -0.42573 Alpha occ. eigenvalues -- -0.40169 -0.38564 -0.34399 -0.31419 Alpha virt. eigenvalues -- -0.03528 -0.00698 0.02227 0.03426 0.04233 Alpha virt. eigenvalues -- 0.09294 0.10696 0.13905 0.14203 0.15524 Alpha virt. eigenvalues -- 0.16778 0.18369 0.19034 0.19559 0.20738 Alpha virt. eigenvalues -- 0.20986 0.21416 0.21693 0.21833 0.22364 Alpha virt. eigenvalues -- 0.22418 0.22586 0.23327 0.29254 0.30185 Alpha virt. eigenvalues -- 0.30728 0.31341 0.34372 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.193467 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.100629 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.086200 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.834809 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.230625 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.071976 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842002 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847417 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853779 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.175112 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.498636 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839161 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.856083 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.828322 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.633364 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.820117 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.610293 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850460 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.827548 Mulliken charges: 1 1 C -0.193467 2 C -0.100629 3 C -0.086200 4 C 0.165191 5 C -0.230625 6 C -0.071976 7 H 0.157998 8 H 0.152583 9 H 0.146221 10 C -0.175112 11 C -0.498636 12 H 0.160839 13 H 0.143917 14 H 0.171678 15 O -0.633364 16 S 1.179883 17 O -0.610293 18 H 0.149540 19 H 0.172452 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040885 2 C 0.045592 3 C -0.086200 4 C 0.165191 5 C -0.069786 6 C 0.071941 10 C 0.132427 11 C -0.154506 15 O -0.633364 16 S 1.179883 17 O -0.610293 APT charges: 1 1 C -0.193467 2 C -0.100629 3 C -0.086200 4 C 0.165191 5 C -0.230625 6 C -0.071976 7 H 0.157998 8 H 0.152583 9 H 0.146221 10 C -0.175112 11 C -0.498636 12 H 0.160839 13 H 0.143917 14 H 0.171678 15 O -0.633364 16 S 1.179883 17 O -0.610293 18 H 0.149540 19 H 0.172452 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040885 2 C 0.045592 3 C -0.086200 4 C 0.165191 5 C -0.069786 6 C 0.071941 10 C 0.132427 11 C -0.154506 15 O -0.633364 16 S 1.179883 17 O -0.610293 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5134 Y= 1.0613 Z= 2.2731 Tot= 2.5606 N-N= 3.392458488495D+02 E-N=-6.070551610939D+02 KE=-3.436655390768D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 89.441 7.256 124.553 23.709 1.163 47.047 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 -0.000041341 -0.000019420 -0.000021661 2 6 -0.000002518 0.000023291 0.000023576 3 6 -0.000015975 -0.000051858 0.000003973 4 6 0.000002386 0.000018403 -0.000010475 5 6 0.000008769 -0.000018855 0.000019256 6 6 -0.000028712 -0.000015152 -0.000028236 7 1 0.000007910 -0.000036021 0.000061547 8 1 0.000010268 -0.000002209 -0.000000572 9 1 -0.000000525 0.000018284 -0.000014107 10 6 -0.003653071 0.002067875 0.001959992 11 6 -0.002582984 -0.000444339 0.003388550 12 1 0.000003402 -0.000017302 0.000007953 13 1 0.000000022 0.000004750 0.000004738 14 1 -0.000000984 -0.000008658 0.000006786 15 8 0.003702094 -0.001931359 -0.002062343 16 16 0.002619373 0.000441227 -0.003373445 17 8 -0.000000263 0.000018339 0.000012169 18 1 -0.000016342 -0.000030553 0.000020525 19 1 -0.000011510 -0.000016442 0.000001774 ------------------------------------------------------------------- Cartesian Forces: Max 0.003702094 RMS 0.001184383 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010497164 RMS 0.002250127 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00362 0.00267 0.00434 0.00800 0.01003 Eigenvalues --- 0.01243 0.01819 0.01857 0.02226 0.02280 Eigenvalues --- 0.02380 0.02453 0.02822 0.02949 0.03044 Eigenvalues --- 0.03411 0.05240 0.06860 0.08142 0.08396 Eigenvalues --- 0.09208 0.10373 0.10777 0.10934 0.11142 Eigenvalues --- 0.11253 0.12500 0.14695 0.14840 0.16461 Eigenvalues --- 0.17440 0.23074 0.25884 0.26229 0.26550 Eigenvalues --- 0.26772 0.27369 0.27480 0.27795 0.28013 Eigenvalues --- 0.34439 0.39528 0.40820 0.44490 0.45768 Eigenvalues --- 0.49826 0.59669 0.65219 0.70485 0.71435 Eigenvalues --- 0.82976 Eigenvectors required to have negative eigenvalues: R15 D20 D28 D17 D30 1 -0.74166 -0.28880 0.28534 -0.22352 0.20287 R14 D14 A23 D22 D25 1 -0.15872 -0.15157 -0.13709 -0.13558 0.11686 RFO step: Lambda0=4.256700697D-03 Lambda=-1.21071616D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.06192015 RMS(Int)= 0.00827529 Iteration 2 RMS(Cart)= 0.02174923 RMS(Int)= 0.00044672 Iteration 3 RMS(Cart)= 0.00014317 RMS(Int)= 0.00043650 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00043650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55126 -0.00011 0.00000 0.00366 0.00368 2.55494 R2 2.74644 -0.00037 0.00000 -0.00507 -0.00502 2.74142 R3 2.05628 -0.00001 0.00000 -0.00047 -0.00047 2.05581 R4 2.77064 0.00024 0.00000 -0.00722 -0.00725 2.76339 R5 2.06060 0.00002 0.00000 -0.00001 -0.00001 2.06059 R6 2.78355 0.00152 0.00000 -0.01390 -0.01395 2.76960 R7 2.56125 0.00165 0.00000 0.01407 0.01407 2.57532 R8 2.77025 0.00017 0.00000 -0.00523 -0.00524 2.76500 R9 2.57387 -0.00029 0.00000 0.01241 0.01241 2.58629 R10 2.55228 -0.00019 0.00000 0.00348 0.00352 2.55580 R11 2.05963 0.00002 0.00000 -0.00046 -0.00046 2.05918 R12 2.05977 0.00000 0.00000 0.00017 0.00017 2.05994 R13 2.04683 0.00017 0.00000 0.00110 0.00172 2.04854 R14 4.10841 0.00119 0.00000 -0.01360 -0.01367 4.09474 R15 4.28086 0.00681 0.00000 -0.27903 -0.27927 4.00158 R16 2.04592 -0.00003 0.00000 0.00048 0.00048 2.04640 R17 2.04530 0.00001 0.00000 0.00039 0.00039 2.04569 R18 2.04739 -0.00002 0.00000 0.00007 0.00007 2.04746 R19 2.71235 -0.00043 0.00000 0.01768 0.01768 2.73003 R20 2.68519 -0.00002 0.00000 0.00544 0.00544 2.69064 A1 2.10082 0.00000 0.00000 -0.00185 -0.00195 2.09887 A2 2.12909 0.00000 0.00000 -0.00084 -0.00079 2.12830 A3 2.05326 0.00000 0.00000 0.00269 0.00274 2.05600 A4 2.12751 0.00062 0.00000 -0.00204 -0.00222 2.12529 A5 2.11982 -0.00031 0.00000 -0.00110 -0.00102 2.11881 A6 2.03585 -0.00031 0.00000 0.00311 0.00320 2.03905 A7 2.05414 -0.00076 0.00000 0.00504 0.00463 2.05877 A8 2.10165 -0.00337 0.00000 0.00007 0.00006 2.10170 A9 2.12359 0.00423 0.00000 -0.00763 -0.00763 2.11596 A10 2.04851 -0.00022 0.00000 0.00109 0.00070 2.04921 A11 2.13036 0.00190 0.00000 -0.00382 -0.00384 2.12652 A12 2.10050 -0.00156 0.00000 0.00022 0.00021 2.10070 A13 2.12586 0.00042 0.00000 -0.00125 -0.00141 2.12445 A14 2.03810 -0.00021 0.00000 0.00219 0.00227 2.04036 A15 2.11923 -0.00021 0.00000 -0.00094 -0.00086 2.11837 A16 2.10921 -0.00007 0.00000 -0.00012 -0.00021 2.10900 A17 2.05029 0.00004 0.00000 0.00180 0.00184 2.05213 A18 2.12368 0.00004 0.00000 -0.00167 -0.00163 2.12205 A19 2.17417 -0.00090 0.00000 -0.00500 -0.00554 2.16863 A20 1.67398 0.01050 0.00000 0.01768 0.01770 1.69169 A21 2.14000 -0.00087 0.00000 -0.00161 -0.00227 2.13773 A22 1.96793 0.00168 0.00000 0.00449 0.00465 1.97258 A23 1.82944 -0.00770 0.00000 -0.09114 -0.09136 1.73808 A24 2.13060 -0.00001 0.00000 -0.00802 -0.00860 2.12200 A25 2.15198 0.00001 0.00000 -0.00350 -0.00408 2.14791 A26 1.96764 0.00000 0.00000 -0.00363 -0.00424 1.96340 A27 1.99161 0.00467 0.00000 -0.00905 -0.00677 1.98484 A28 2.09885 0.00716 0.00000 0.02629 0.02473 2.12358 A29 2.31003 0.00000 0.00000 -0.02098 -0.02098 2.28905 D1 -0.01384 0.00047 0.00000 -0.00703 -0.00698 -0.02082 D2 3.13184 -0.00003 0.00000 -0.00033 -0.00034 3.13150 D3 3.13397 0.00042 0.00000 -0.00698 -0.00691 3.12706 D4 -0.00354 -0.00008 0.00000 -0.00028 -0.00027 -0.00381 D5 0.00821 0.00040 0.00000 -0.01592 -0.01585 -0.00764 D6 -3.12958 -0.00014 0.00000 -0.01639 -0.01635 3.13726 D7 -3.13933 0.00045 0.00000 -0.01599 -0.01593 3.12792 D8 0.00606 -0.00010 0.00000 -0.01645 -0.01643 -0.01036 D9 -0.00070 -0.00123 0.00000 0.04388 0.04391 0.04320 D10 3.04878 0.00019 0.00000 0.01307 0.01296 3.06175 D11 3.13699 -0.00076 0.00000 0.03748 0.03755 -3.10865 D12 -0.09671 0.00067 0.00000 0.00667 0.00660 -0.09010 D13 0.01995 0.00114 0.00000 -0.05710 -0.05717 -0.03722 D14 3.06793 0.00253 0.00000 -0.08778 -0.08781 2.98012 D15 -3.02831 0.00012 0.00000 -0.02633 -0.02640 -3.05471 D16 0.01967 0.00151 0.00000 -0.05701 -0.05704 -0.03737 D17 3.01251 0.00028 0.00000 -0.08404 -0.08398 2.92853 D18 -2.02700 0.00474 0.00000 0.06923 0.06910 -1.95790 D19 -0.07555 0.00251 0.00000 -0.03172 -0.03173 -0.10729 D20 -0.22492 0.00148 0.00000 -0.11539 -0.11528 -0.34019 D21 1.01876 0.00593 0.00000 0.03788 0.03781 1.05656 D22 2.97021 0.00371 0.00000 -0.06307 -0.06303 2.90717 D23 -0.02619 -0.00035 0.00000 0.03723 0.03716 0.01097 D24 3.11812 0.00011 0.00000 0.03767 0.03765 -3.12742 D25 -3.07585 -0.00191 0.00000 0.06759 0.06755 -3.00829 D26 0.06846 -0.00145 0.00000 0.06803 0.06804 0.13650 D27 -3.08872 -0.00076 0.00000 0.03747 0.03754 -3.05119 D28 0.34592 -0.00075 0.00000 0.10389 0.10379 0.44971 D29 -0.04348 0.00075 0.00000 0.00593 0.00602 -0.03745 D30 -2.89202 0.00077 0.00000 0.07235 0.07228 -2.81974 D31 0.01245 -0.00045 0.00000 -0.00033 -0.00030 0.01215 D32 -3.13311 0.00013 0.00000 0.00017 0.00022 -3.13289 D33 -3.13198 -0.00093 0.00000 -0.00078 -0.00081 -3.13279 D34 0.00564 -0.00035 0.00000 -0.00029 -0.00028 0.00536 D35 -0.69110 0.00056 0.00000 -0.03003 -0.02993 -0.72103 D36 -2.89034 -0.00025 0.00000 -0.00621 -0.00699 -2.89733 D37 2.34645 0.00022 0.00000 0.02994 0.02829 2.37474 D38 1.80564 -0.00023 0.00000 0.00945 0.01110 1.81674 Item Value Threshold Converged? Maximum Force 0.010497 0.000450 NO RMS Force 0.002250 0.000300 NO Maximum Displacement 0.191836 0.001800 NO RMS Displacement 0.064498 0.001200 NO Predicted change in Energy= 1.527305D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.784100 0.038061 -0.794346 2 6 0 -1.984411 1.099951 -0.547697 3 6 0 -0.817865 0.998281 0.328214 4 6 0 -0.498782 -0.313734 0.898131 5 6 0 -1.402278 -1.421507 0.586008 6 6 0 -2.484989 -1.254278 -0.207055 7 1 0 0.787124 2.125106 1.250005 8 1 0 -3.660171 0.113765 -1.434867 9 1 0 -2.186442 2.077394 -0.986786 10 6 0 0.022110 2.059966 0.484723 11 6 0 0.669946 -0.543191 1.572298 12 1 0 -1.164841 -2.390133 1.025060 13 1 0 -3.161094 -2.079322 -0.431649 14 1 0 0.939230 -1.532478 1.919675 15 8 0 1.697779 1.205388 -0.487818 16 16 0 2.068061 -0.176522 -0.287121 17 8 0 1.904383 -1.320666 -1.118636 18 1 0 -0.077101 2.970214 -0.093461 19 1 0 1.224244 0.238710 2.077563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352017 0.000000 3 C 2.459318 1.462323 0.000000 4 C 2.865470 2.509187 1.465607 0.000000 5 C 2.438268 2.825229 2.502673 1.463177 0.000000 6 C 1.450696 2.430846 2.853040 2.459894 1.352471 7 H 4.613976 3.458914 2.166892 2.779444 4.220526 8 H 1.087887 2.137242 3.459700 3.952216 3.396922 9 H 2.133802 1.090417 2.183280 3.481178 3.915470 10 C 3.687673 2.452273 1.362801 2.465093 3.762950 11 C 4.227209 3.773580 2.477391 1.368604 2.457299 12 H 3.439239 3.914837 3.476685 2.184302 1.089669 13 H 2.181051 3.392024 3.942050 3.460278 2.135832 14 H 4.867822 4.643844 3.467690 2.144007 2.696969 15 O 4.641536 3.684186 2.652785 3.008898 4.202860 16 S 4.883318 4.256738 3.176062 2.830607 3.788878 17 O 4.892155 4.616068 3.857659 3.294915 3.721557 18 H 4.051741 2.709621 2.148269 3.456209 4.637347 19 H 4.935073 4.234288 2.794169 2.159877 3.446690 6 7 8 9 10 6 C 0.000000 7 H 4.924427 0.000000 8 H 2.181769 5.570679 0.000000 9 H 3.434698 3.721237 2.495695 0.000000 10 C 4.212874 1.084042 4.586034 2.653929 0.000000 11 C 3.691254 2.690244 5.312677 4.644925 2.894639 12 H 2.133323 4.924241 4.306671 5.004997 4.637261 13 H 1.090073 6.007795 2.462754 4.305394 5.301530 14 H 4.040501 3.721493 5.926006 5.590037 3.975657 15 O 4.860487 2.166842 5.549429 4.012048 2.117547 16 S 4.679555 3.049763 5.849293 4.865230 3.127865 17 O 4.483523 4.328057 5.755159 5.319685 4.188363 18 H 4.863863 1.807206 4.774627 2.458551 1.082909 19 H 4.605095 2.105806 6.017498 4.940017 2.701710 11 12 13 14 15 11 C 0.000000 12 H 2.660283 0.000000 13 H 4.588286 2.490709 0.000000 14 H 1.082531 2.441930 4.758195 0.000000 15 O 2.891029 4.838508 5.865247 3.723886 0.000000 16 S 2.355125 4.132014 5.566471 2.825389 1.444667 17 O 3.060952 3.893498 5.167840 3.194952 2.611813 18 H 3.959400 5.582794 5.926483 5.035859 2.533837 19 H 1.083470 3.704902 5.558831 1.800907 2.782064 16 17 18 19 16 S 0.000000 17 O 1.423823 0.000000 18 H 3.813289 4.836209 0.000000 19 H 2.544833 3.620763 3.723971 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 -2.768111 0.149573 -0.791373 2 6 0 -1.928714 1.171616 -0.510672 3 6 0 -0.768074 0.997317 0.361637 4 6 0 -0.500170 -0.343561 0.889157 5 6 0 -1.444965 -1.405355 0.541531 6 6 0 -2.519433 -1.171445 -0.245859 7 1 0 0.877620 2.031725 1.319297 8 1 0 -3.639793 0.279267 -1.429218 9 1 0 -2.092624 2.169661 -0.918164 10 6 0 0.111690 2.020503 0.552242 11 6 0 0.658030 -0.639098 1.555721 12 1 0 -1.245337 -2.395947 0.949273 13 1 0 -3.226305 -1.962375 -0.496898 14 1 0 0.888812 -1.648603 1.871175 15 8 0 1.754731 1.134060 -0.447078 16 16 0 2.071614 -0.266738 -0.290827 17 8 0 1.865393 -1.376508 -1.158672 18 1 0 0.048139 2.951965 0.003579 19 1 0 1.241161 0.104398 2.085890 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6476456 0.8052103 0.6866716 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6685043916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999686 -0.021031 -0.001759 0.013503 Ang= -2.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538434010889E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165448 -0.000778215 0.000056515 2 6 0.000512244 0.000299836 0.000728346 3 6 -0.001876637 -0.002784390 -0.000005178 4 6 -0.002039616 0.000714892 -0.001896379 5 6 0.000553418 0.000191512 0.000259765 6 6 -0.000474666 0.000470430 -0.000314253 7 1 -0.000193825 -0.000041173 0.000452945 8 1 0.000031521 -0.000016556 -0.000001149 9 1 -0.000012778 0.000005289 0.000028836 10 6 0.000732772 0.002220672 0.000422435 11 6 0.000639200 0.000233110 0.002115556 12 1 0.000062393 -0.000009232 -0.000069950 13 1 0.000020270 0.000011857 -0.000027891 14 1 0.000024523 -0.000016907 0.000003400 15 8 0.001820271 0.001233533 -0.001079419 16 16 0.001074142 -0.001949137 -0.000954778 17 8 -0.000097075 -0.000188869 0.000042221 18 1 -0.000609976 0.000368708 0.000189111 19 1 -0.000000733 0.000034638 0.000049867 ------------------------------------------------------------------- Cartesian Forces: Max 0.002784390 RMS 0.000891665 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 0.002854413 RMS 0.000767615 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01100 0.00267 0.00528 0.00802 0.01004 Eigenvalues --- 0.01242 0.01820 0.01861 0.02225 0.02280 Eigenvalues --- 0.02382 0.02465 0.02830 0.02985 0.03044 Eigenvalues --- 0.03420 0.05242 0.06857 0.08148 0.08369 Eigenvalues --- 0.09193 0.10373 0.10777 0.10934 0.11142 Eigenvalues --- 0.11253 0.12489 0.14694 0.14834 0.16449 Eigenvalues --- 0.17428 0.23056 0.25854 0.26228 0.26550 Eigenvalues --- 0.26770 0.27351 0.27478 0.27792 0.28013 Eigenvalues --- 0.34384 0.39523 0.40811 0.44471 0.45717 Eigenvalues --- 0.49825 0.59655 0.65214 0.70479 0.71431 Eigenvalues --- 0.82955 Eigenvectors required to have negative eigenvalues: R15 D20 D28 D17 D30 1 -0.73260 -0.30996 0.30669 -0.24448 0.22822 R14 D14 D22 A29 D25 1 -0.16711 -0.13351 -0.11887 -0.10331 0.10323 RFO step: Lambda0=4.262034956D-04 Lambda=-1.67964095D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02932243 RMS(Int)= 0.00066377 Iteration 2 RMS(Cart)= 0.00075055 RMS(Int)= 0.00015603 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00015602 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55494 0.00043 0.00000 0.00401 0.00400 2.55894 R2 2.74142 -0.00057 0.00000 -0.00546 -0.00547 2.73595 R3 2.05581 -0.00003 0.00000 -0.00031 -0.00031 2.05550 R4 2.76339 -0.00052 0.00000 -0.00712 -0.00711 2.75627 R5 2.06059 0.00000 0.00000 -0.00010 -0.00010 2.06049 R6 2.76960 -0.00111 0.00000 -0.01533 -0.01532 2.75427 R7 2.57532 0.00285 0.00000 0.01522 0.01522 2.59054 R8 2.76500 -0.00033 0.00000 -0.00659 -0.00658 2.75842 R9 2.58629 0.00159 0.00000 0.01500 0.01500 2.60129 R10 2.55580 0.00031 0.00000 0.00396 0.00395 2.55975 R11 2.05918 -0.00001 0.00000 -0.00035 -0.00035 2.05882 R12 2.05994 -0.00002 0.00000 0.00015 0.00015 2.06008 R13 2.04854 0.00009 0.00000 0.00088 0.00093 2.04948 R14 4.09474 0.00074 0.00000 -0.03781 -0.03777 4.05697 R15 4.00158 0.00278 0.00000 -0.12676 -0.12684 3.87475 R16 2.04640 0.00026 0.00000 0.00142 0.00142 2.04782 R17 2.04569 0.00002 0.00000 0.00074 0.00074 2.04643 R18 2.04746 0.00005 0.00000 0.00101 0.00101 2.04847 R19 2.73003 0.00217 0.00000 0.02009 0.02009 2.75012 R20 2.69064 0.00014 0.00000 0.00635 0.00635 2.69699 A1 2.09887 -0.00012 0.00000 -0.00139 -0.00140 2.09747 A2 2.12830 0.00007 0.00000 -0.00112 -0.00111 2.12719 A3 2.05600 0.00005 0.00000 0.00250 0.00250 2.05850 A4 2.12529 0.00006 0.00000 -0.00211 -0.00211 2.12318 A5 2.11881 -0.00002 0.00000 -0.00125 -0.00126 2.11755 A6 2.03905 -0.00003 0.00000 0.00334 0.00334 2.04238 A7 2.05877 0.00005 0.00000 0.00312 0.00310 2.06187 A8 2.10170 -0.00023 0.00000 0.00030 0.00025 2.10195 A9 2.11596 0.00022 0.00000 -0.00525 -0.00530 2.11066 A10 2.04921 0.00024 0.00000 0.00326 0.00325 2.05246 A11 2.12652 -0.00034 0.00000 -0.00660 -0.00663 2.11988 A12 2.10070 0.00016 0.00000 0.00192 0.00188 2.10259 A13 2.12445 -0.00004 0.00000 -0.00268 -0.00268 2.12177 A14 2.04036 0.00001 0.00000 0.00304 0.00303 2.04340 A15 2.11837 0.00004 0.00000 -0.00035 -0.00036 2.11801 A16 2.10900 -0.00017 0.00000 -0.00056 -0.00057 2.10843 A17 2.05213 0.00007 0.00000 0.00210 0.00210 2.05423 A18 2.12205 0.00010 0.00000 -0.00154 -0.00153 2.12052 A19 2.16863 -0.00051 0.00000 -0.00539 -0.00600 2.16263 A20 1.69169 0.00284 0.00000 0.02566 0.02583 1.71751 A21 2.13773 -0.00011 0.00000 -0.00720 -0.00747 2.13026 A22 1.97258 0.00054 0.00000 0.00795 0.00755 1.98013 A23 1.73808 -0.00151 0.00000 -0.01672 -0.01663 1.72145 A24 2.12200 0.00003 0.00000 -0.00803 -0.00854 2.11346 A25 2.14791 -0.00003 0.00000 -0.00675 -0.00725 2.14066 A26 1.96340 -0.00001 0.00000 -0.00247 -0.00301 1.96039 A27 1.98484 0.00123 0.00000 0.01272 0.01324 1.99808 A28 2.12358 0.00162 0.00000 0.00010 -0.00031 2.12327 A29 2.28905 0.00025 0.00000 -0.02179 -0.02179 2.26726 D1 -0.02082 0.00015 0.00000 -0.00412 -0.00412 -0.02494 D2 3.13150 -0.00007 0.00000 -0.00175 -0.00176 3.12974 D3 3.12706 0.00018 0.00000 -0.00250 -0.00249 3.12457 D4 -0.00381 -0.00004 0.00000 -0.00013 -0.00014 -0.00394 D5 -0.00764 0.00015 0.00000 -0.00186 -0.00185 -0.00949 D6 3.13726 0.00000 0.00000 -0.00108 -0.00106 3.13620 D7 3.12792 0.00013 0.00000 -0.00342 -0.00342 3.12449 D8 -0.01036 -0.00003 0.00000 -0.00264 -0.00264 -0.01300 D9 0.04320 -0.00046 0.00000 0.00985 0.00986 0.05306 D10 3.06175 -0.00011 0.00000 -0.00714 -0.00718 3.05457 D11 -3.10865 -0.00026 0.00000 0.00756 0.00758 -3.10107 D12 -0.09010 0.00009 0.00000 -0.00943 -0.00946 -0.09957 D13 -0.03722 0.00048 0.00000 -0.00949 -0.00950 -0.04672 D14 2.98012 0.00104 0.00000 -0.02237 -0.02236 2.95776 D15 -3.05471 0.00016 0.00000 0.00723 0.00721 -3.04750 D16 -0.03737 0.00072 0.00000 -0.00566 -0.00565 -0.04302 D17 2.92853 0.00011 0.00000 -0.06655 -0.06648 2.86205 D18 -1.95790 0.00095 0.00000 -0.00456 -0.00461 -1.96251 D19 -0.10729 0.00104 0.00000 -0.00937 -0.00943 -0.11672 D20 -0.34019 0.00046 0.00000 -0.08348 -0.08338 -0.42358 D21 1.05656 0.00130 0.00000 -0.02150 -0.02152 1.03504 D22 2.90717 0.00139 0.00000 -0.02631 -0.02634 2.88084 D23 0.01097 -0.00021 0.00000 0.00386 0.00384 0.01482 D24 -3.12742 -0.00004 0.00000 0.00370 0.00369 -3.12373 D25 -3.00829 -0.00072 0.00000 0.01719 0.01721 -2.99108 D26 0.13650 -0.00056 0.00000 0.01703 0.01705 0.15355 D27 -3.05119 -0.00028 0.00000 0.00653 0.00660 -3.04459 D28 0.44971 -0.00026 0.00000 0.06714 0.06703 0.51674 D29 -0.03745 0.00030 0.00000 -0.00666 -0.00655 -0.04401 D30 -2.81974 0.00032 0.00000 0.05394 0.05388 -2.76586 D31 0.01215 -0.00011 0.00000 0.00192 0.00193 0.01408 D32 -3.13289 0.00005 0.00000 0.00111 0.00113 -3.13176 D33 -3.13279 -0.00029 0.00000 0.00209 0.00210 -3.13068 D34 0.00536 -0.00013 0.00000 0.00129 0.00130 0.00666 D35 -0.72103 0.00055 0.00000 0.04649 0.04617 -0.67487 D36 -2.89733 0.00025 0.00000 0.05103 0.05114 -2.84619 D37 2.37474 -0.00009 0.00000 -0.04103 -0.04114 2.33360 D38 1.81674 -0.00019 0.00000 -0.05859 -0.05848 1.75826 Item Value Threshold Converged? Maximum Force 0.002854 0.000450 NO RMS Force 0.000768 0.000300 NO Maximum Displacement 0.150180 0.001800 NO RMS Displacement 0.029268 0.001200 NO Predicted change in Energy= 1.356136D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778942 0.032171 -0.796052 2 6 0 -1.972735 1.092999 -0.554481 3 6 0 -0.813263 0.988664 0.324227 4 6 0 -0.496802 -0.315574 0.892664 5 6 0 -1.399854 -1.421945 0.590757 6 6 0 -2.485206 -1.255226 -0.202373 7 1 0 0.765576 2.135261 1.276544 8 1 0 -3.653404 0.109708 -1.438269 9 1 0 -2.170082 2.068193 -1.000520 10 6 0 0.043775 2.048363 0.471763 11 6 0 0.690248 -0.543303 1.551392 12 1 0 -1.164778 -2.389063 1.033917 13 1 0 -3.163894 -2.080183 -0.419757 14 1 0 0.958755 -1.535133 1.893303 15 8 0 1.690069 1.231242 -0.437241 16 16 0 2.041337 -0.170348 -0.263887 17 8 0 1.824912 -1.282548 -1.131657 18 1 0 -0.043926 2.946773 -0.127806 19 1 0 1.219017 0.234952 2.089716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354135 0.000000 3 C 2.456379 1.458558 0.000000 4 C 2.860219 2.501337 1.457499 0.000000 5 C 2.437125 2.822181 2.495228 1.459695 0.000000 6 C 1.447801 2.429150 2.847410 2.456788 1.354563 7 H 4.613270 3.455042 2.171250 2.783443 4.220558 8 H 1.087721 2.138361 3.456206 3.946929 3.397263 9 H 2.134924 1.090367 2.182040 3.473666 3.912350 10 C 3.693254 2.456057 1.370855 2.461215 3.760487 11 C 4.228114 3.768775 2.472529 1.376543 2.462389 12 H 3.437542 3.911594 3.469332 2.183003 1.089481 13 H 2.179868 3.392063 3.936598 3.456830 2.136879 14 H 4.864098 4.635985 3.459999 2.146450 2.696752 15 O 4.640968 3.667287 2.627803 2.990600 4.200453 16 S 4.853793 4.218206 3.136546 2.793000 3.760147 17 O 4.799645 4.516468 3.773323 3.228509 3.658587 18 H 4.052378 2.709028 2.151837 3.448095 4.630396 19 H 4.934821 4.232648 2.795567 2.163341 3.442480 6 7 8 9 10 6 C 0.000000 7 H 4.924448 0.000000 8 H 2.180635 5.567806 0.000000 9 H 3.432413 3.715859 2.495502 0.000000 10 C 4.214726 1.084537 4.590832 2.658792 0.000000 11 C 3.696761 2.693682 5.313361 4.638281 2.881017 12 H 2.134838 4.924901 4.306834 5.001671 4.633290 13 H 1.090150 6.007341 2.464266 4.305110 5.303663 14 H 4.041172 3.726862 5.922574 5.581021 3.962248 15 O 4.865246 2.146858 5.550910 3.989805 2.050429 16 S 4.655141 3.052266 5.821312 4.825945 3.074754 17 O 4.409244 4.313126 5.660771 5.215807 4.103459 18 H 4.860268 1.812745 4.774367 2.460502 1.083658 19 H 4.603865 2.116136 6.016880 4.939263 2.699523 11 12 13 14 15 11 C 0.000000 12 H 2.667533 0.000000 13 H 4.593674 2.490992 0.000000 14 H 1.082925 2.444818 4.758525 0.000000 15 O 2.846631 4.839532 5.875951 3.690404 0.000000 16 S 2.293419 4.109278 5.546728 2.772740 1.455299 17 O 3.005445 3.853872 5.102078 3.156646 2.611425 18 H 3.941997 5.574680 5.923657 5.017741 2.458767 19 H 1.084006 3.699006 5.555827 1.799865 2.756809 16 17 18 19 16 S 0.000000 17 O 1.427184 0.000000 18 H 3.752769 4.731535 0.000000 19 H 2.525851 3.612086 3.723761 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 -2.761252 0.190007 -0.767660 2 6 0 -1.895440 1.195028 -0.495658 3 6 0 -0.735901 0.994082 0.366014 4 6 0 -0.487223 -0.346043 0.882279 5 6 0 -1.452776 -1.388908 0.549344 6 6 0 -2.534110 -1.133014 -0.225302 7 1 0 0.912283 2.015442 1.343071 8 1 0 -3.635648 0.339638 -1.397087 9 1 0 -2.042351 2.195684 -0.903095 10 6 0 0.179778 1.998716 0.543461 11 6 0 0.691096 -0.663354 1.519264 12 1 0 -1.267774 -2.383474 0.953797 13 1 0 -3.259325 -1.910615 -0.465771 14 1 0 0.907223 -1.680610 1.821267 15 8 0 1.770282 1.126993 -0.412916 16 16 0 2.044870 -0.297328 -0.295424 17 8 0 1.759600 -1.362520 -1.201428 18 1 0 0.136748 2.922496 -0.021422 19 1 0 1.266842 0.063832 2.080321 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6657863 0.8190649 0.6974766 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8229030054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.004748 -0.005016 0.008125 Ang= -1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561791509534E-02 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295024 -0.001404311 0.000181673 2 6 0.000985288 0.000609009 0.001095769 3 6 -0.002744519 -0.004371361 -0.000757299 4 6 -0.004133628 0.001294683 -0.002491431 5 6 0.001064035 0.000609912 0.000809243 6 6 -0.000875259 0.000886292 -0.000702804 7 1 -0.000219791 0.000202373 0.000816203 8 1 0.000007486 -0.000002536 0.000002827 9 1 -0.000028723 0.000005124 0.000029851 10 6 0.005518224 0.001230583 -0.001729594 11 6 0.004328356 0.000047063 -0.000481728 12 1 0.000079314 -0.000030044 -0.000118550 13 1 0.000036397 -0.000011142 -0.000052696 14 1 -0.000113121 -0.000135193 0.000320416 15 8 -0.003316417 0.004406638 0.000703474 16 16 0.000462498 -0.003355244 0.001905941 17 8 -0.000152512 -0.000477278 -0.000301689 18 1 -0.000333806 0.000399676 0.000172869 19 1 -0.000268797 0.000095756 0.000597523 ------------------------------------------------------------------- Cartesian Forces: Max 0.005518224 RMS 0.001690862 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 0.003956998 RMS 0.001132155 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03788 0.00472 0.00656 0.00816 0.01004 Eigenvalues --- 0.01268 0.01825 0.01918 0.02235 0.02293 Eigenvalues --- 0.02365 0.02467 0.02831 0.02966 0.03044 Eigenvalues --- 0.03460 0.05226 0.06860 0.08154 0.08333 Eigenvalues --- 0.09174 0.10371 0.10777 0.10934 0.11141 Eigenvalues --- 0.11253 0.12480 0.14694 0.14827 0.16439 Eigenvalues --- 0.17417 0.23038 0.25833 0.26227 0.26547 Eigenvalues --- 0.26768 0.27335 0.27478 0.27786 0.28013 Eigenvalues --- 0.33879 0.39516 0.40805 0.44439 0.45431 Eigenvalues --- 0.49826 0.59613 0.65212 0.70473 0.71421 Eigenvalues --- 0.82939 Eigenvectors required to have negative eigenvalues: R15 D20 D28 D17 D30 1 -0.71771 -0.31355 0.30557 -0.26573 0.24013 R14 A29 R19 R9 D14 1 -0.16008 -0.12938 0.12771 0.10449 -0.09864 RFO step: Lambda0=7.961017271D-04 Lambda=-3.14456696D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02646303 RMS(Int)= 0.00025094 Iteration 2 RMS(Cart)= 0.00036023 RMS(Int)= 0.00005477 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00005477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55894 0.00083 0.00000 -0.00122 -0.00122 2.55773 R2 2.73595 -0.00082 0.00000 0.00175 0.00176 2.73770 R3 2.05550 -0.00001 0.00000 0.00017 0.00017 2.05567 R4 2.75627 -0.00099 0.00000 0.00238 0.00238 2.75865 R5 2.06049 0.00000 0.00000 0.00001 0.00001 2.06051 R6 2.75427 -0.00245 0.00000 0.00570 0.00569 2.75997 R7 2.59054 0.00325 0.00000 -0.00500 -0.00500 2.58554 R8 2.75842 -0.00090 0.00000 0.00202 0.00201 2.76044 R9 2.60129 0.00361 0.00000 -0.00509 -0.00509 2.59620 R10 2.55975 0.00080 0.00000 -0.00123 -0.00123 2.55852 R11 2.05882 0.00000 0.00000 0.00019 0.00019 2.05901 R12 2.06008 0.00000 0.00000 -0.00010 -0.00010 2.05999 R13 2.04948 0.00046 0.00000 -0.00038 -0.00032 2.04915 R14 4.05697 -0.00026 0.00000 0.02285 0.02280 4.07977 R15 3.87475 -0.00338 0.00000 0.10631 0.10634 3.98108 R16 2.04782 0.00026 0.00000 -0.00052 -0.00052 2.04730 R17 2.04643 0.00020 0.00000 -0.00049 -0.00049 2.04594 R18 2.04847 0.00023 0.00000 -0.00064 -0.00064 2.04783 R19 2.75012 0.00396 0.00000 -0.00730 -0.00730 2.74281 R20 2.69699 0.00058 0.00000 -0.00282 -0.00282 2.69416 A1 2.09747 -0.00021 0.00000 0.00085 0.00084 2.09831 A2 2.12719 0.00011 0.00000 0.00017 0.00018 2.12736 A3 2.05850 0.00010 0.00000 -0.00102 -0.00101 2.05749 A4 2.12318 -0.00029 0.00000 0.00085 0.00082 2.12400 A5 2.11755 0.00013 0.00000 0.00032 0.00033 2.11788 A6 2.04238 0.00015 0.00000 -0.00114 -0.00113 2.04125 A7 2.06187 0.00051 0.00000 -0.00128 -0.00136 2.06051 A8 2.10195 0.00161 0.00000 0.00069 0.00067 2.10263 A9 2.11066 -0.00216 0.00000 0.00244 0.00243 2.11309 A10 2.05246 0.00047 0.00000 -0.00029 -0.00036 2.05210 A11 2.11988 -0.00139 0.00000 0.00223 0.00222 2.12211 A12 2.10259 0.00087 0.00000 -0.00031 -0.00032 2.10227 A13 2.12177 -0.00028 0.00000 0.00066 0.00063 2.12240 A14 2.04340 0.00014 0.00000 -0.00088 -0.00086 2.04253 A15 2.11801 0.00014 0.00000 0.00022 0.00024 2.11825 A16 2.10843 -0.00022 0.00000 0.00015 0.00014 2.10856 A17 2.05423 0.00011 0.00000 -0.00069 -0.00068 2.05354 A18 2.12052 0.00011 0.00000 0.00054 0.00055 2.12107 A19 2.16263 0.00010 0.00000 0.00175 0.00162 2.16426 A20 1.71751 -0.00371 0.00000 -0.01046 -0.01050 1.70701 A21 2.13026 0.00018 0.00000 0.00208 0.00204 2.13230 A22 1.98013 -0.00028 0.00000 -0.00119 -0.00120 1.97893 A23 1.72145 0.00281 0.00000 0.02917 0.02916 1.75061 A24 2.11346 -0.00006 0.00000 0.00479 0.00465 2.11811 A25 2.14066 -0.00022 0.00000 0.00285 0.00271 2.14337 A26 1.96039 0.00000 0.00000 0.00306 0.00291 1.96330 A27 1.99808 -0.00165 0.00000 -0.00636 -0.00607 1.99201 A28 2.12327 -0.00200 0.00000 -0.00425 -0.00447 2.11880 A29 2.26726 0.00006 0.00000 0.01053 0.01053 2.27779 D1 -0.02494 -0.00014 0.00000 0.00234 0.00234 -0.02259 D2 3.12974 -0.00003 0.00000 -0.00001 -0.00001 3.12973 D3 3.12457 -0.00008 0.00000 0.00214 0.00215 3.12672 D4 -0.00394 0.00002 0.00000 -0.00021 -0.00021 -0.00415 D5 -0.00949 -0.00007 0.00000 0.00706 0.00707 -0.00242 D6 3.13620 0.00012 0.00000 0.00747 0.00748 -3.13951 D7 3.12449 -0.00013 0.00000 0.00725 0.00726 3.13176 D8 -0.01300 0.00007 0.00000 0.00767 0.00767 -0.00533 D9 0.05306 0.00030 0.00000 -0.01832 -0.01831 0.03475 D10 3.05457 -0.00018 0.00000 -0.00335 -0.00337 3.05121 D11 -3.10107 0.00020 0.00000 -0.01606 -0.01605 -3.11712 D12 -0.09957 -0.00028 0.00000 -0.00109 -0.00110 -0.10067 D13 -0.04672 -0.00023 0.00000 0.02447 0.02445 -0.02226 D14 2.95776 -0.00055 0.00000 0.03788 0.03788 2.99563 D15 -3.04750 -0.00006 0.00000 0.00957 0.00956 -3.03793 D16 -0.04302 -0.00039 0.00000 0.02298 0.02299 -0.02004 D17 2.86205 -0.00071 0.00000 0.03120 0.03116 2.89322 D18 -1.96251 -0.00157 0.00000 -0.01892 -0.01889 -1.98141 D19 -0.11672 -0.00064 0.00000 0.01026 0.01026 -0.10646 D20 -0.42358 -0.00097 0.00000 0.04628 0.04625 -0.37732 D21 1.03504 -0.00184 0.00000 -0.00384 -0.00380 1.03124 D22 2.88084 -0.00091 0.00000 0.02534 0.02535 2.90618 D23 0.01482 -0.00001 0.00000 -0.01605 -0.01606 -0.00125 D24 -3.12373 -0.00016 0.00000 -0.01657 -0.01657 -3.14031 D25 -2.99108 0.00050 0.00000 -0.02954 -0.02954 -3.02062 D26 0.15355 0.00034 0.00000 -0.03005 -0.03004 0.12351 D27 -3.04459 -0.00008 0.00000 -0.01383 -0.01381 -3.05840 D28 0.51674 0.00071 0.00000 -0.04579 -0.04581 0.47093 D29 -0.04401 -0.00045 0.00000 -0.00003 0.00000 -0.04401 D30 -2.76586 0.00034 0.00000 -0.03199 -0.03201 -2.79787 D31 0.01408 0.00015 0.00000 0.00017 0.00018 0.01426 D32 -3.13176 -0.00005 0.00000 -0.00026 -0.00025 -3.13201 D33 -3.13068 0.00032 0.00000 0.00071 0.00071 -3.12998 D34 0.00666 0.00011 0.00000 0.00027 0.00028 0.00694 D35 -0.67487 -0.00032 0.00000 -0.01228 -0.01237 -0.68723 D36 -2.84619 -0.00025 0.00000 -0.01974 -0.01976 -2.86595 D37 2.33360 -0.00015 0.00000 0.00208 0.00200 2.33560 D38 1.75826 -0.00002 0.00000 0.01255 0.01263 1.77089 Item Value Threshold Converged? Maximum Force 0.003957 0.000450 NO RMS Force 0.001132 0.000300 NO Maximum Displacement 0.078050 0.001800 NO RMS Displacement 0.026449 0.001200 NO Predicted change in Energy= 2.479661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.789597 0.037955 -0.787845 2 6 0 -1.988997 1.101230 -0.542032 3 6 0 -0.816867 0.995359 0.321660 4 6 0 -0.496915 -0.312167 0.888319 5 6 0 -1.391811 -1.422960 0.573482 6 6 0 -2.481206 -1.255510 -0.212810 7 1 0 0.784577 2.127907 1.248993 8 1 0 -3.671418 0.116543 -1.419945 9 1 0 -2.197704 2.080315 -0.974178 10 6 0 0.034171 2.056432 0.469488 11 6 0 0.675767 -0.534144 1.568767 12 1 0 -1.145415 -2.394027 1.001864 13 1 0 -3.153085 -2.083387 -0.439775 14 1 0 0.944387 -1.521995 1.921132 15 8 0 1.719534 1.203537 -0.463413 16 16 0 2.065967 -0.192458 -0.268877 17 8 0 1.859922 -1.323851 -1.111545 18 1 0 -0.070019 2.964798 -0.111661 19 1 0 1.209510 0.251428 2.090616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353491 0.000000 3 C 2.457496 1.459815 0.000000 4 C 2.861556 2.503978 1.460512 0.000000 5 C 2.437476 2.823569 2.498448 1.460761 0.000000 6 C 1.448731 2.429996 2.849929 2.457599 1.353912 7 H 4.614253 3.457536 2.169617 2.779617 4.219199 8 H 1.087812 2.137961 3.457451 3.948335 3.397122 9 H 2.134547 1.090374 2.182438 3.476428 3.913777 10 C 3.691720 2.455360 1.368209 2.463277 3.761703 11 C 4.229617 3.772385 2.474391 1.373850 2.460785 12 H 3.438158 3.913064 3.472544 2.183480 1.089584 13 H 2.180222 3.392247 3.939082 3.457787 2.136572 14 H 4.869767 4.642545 3.463725 2.146564 2.698849 15 O 4.668629 3.710775 2.663270 3.006191 4.201679 16 S 4.888651 4.265088 3.173385 2.814568 3.765625 17 O 4.855648 4.584707 3.820733 3.252328 3.663728 18 H 4.052128 2.709352 2.150405 3.452637 4.633463 19 H 4.931933 4.228882 2.790850 2.162185 3.445597 6 7 8 9 10 6 C 0.000000 7 H 4.924401 0.000000 8 H 2.180896 5.569983 0.000000 9 H 3.433334 3.720048 2.495384 0.000000 10 C 4.214453 1.084365 4.589609 2.658196 0.000000 11 C 3.696061 2.683396 5.315431 4.643145 2.886372 12 H 2.134477 4.922787 4.306834 5.003178 4.634807 13 H 1.090098 6.007671 2.463553 4.305200 5.303155 14 H 4.044677 3.714713 5.929018 5.588576 3.967480 15 O 4.874006 2.158920 5.582013 4.046526 2.106699 16 S 4.670118 3.054502 5.859865 4.882810 3.119437 17 O 4.433710 4.317770 5.724121 5.298258 4.154436 18 H 4.861591 1.811657 4.774332 2.460344 1.083383 19 H 4.604131 2.100017 6.013792 4.934257 2.695834 11 12 13 14 15 11 C 0.000000 12 H 2.664066 0.000000 13 H 4.592874 2.491096 0.000000 14 H 1.082666 2.443924 4.762175 0.000000 15 O 2.870320 4.826742 5.877656 3.703435 0.000000 16 S 2.329451 4.095688 5.553676 2.796739 1.451435 17 O 3.034787 3.826725 5.114529 3.174050 2.612943 18 H 3.952548 5.577941 5.924283 5.029172 2.535403 19 H 1.083666 3.705332 5.557560 1.801123 2.773030 16 17 18 19 16 S 0.000000 17 O 1.425690 0.000000 18 H 3.815157 4.808009 0.000000 19 H 2.549070 3.627447 3.721504 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 -2.778344 0.149525 -0.768688 2 6 0 -1.935612 1.174044 -0.500171 3 6 0 -0.763388 0.999711 0.352214 4 6 0 -0.491112 -0.333993 0.881549 5 6 0 -1.430322 -1.400473 0.543422 6 6 0 -2.517025 -1.169912 -0.230526 7 1 0 0.886294 2.044108 1.298270 8 1 0 -3.660172 0.279144 -1.392317 9 1 0 -2.108689 2.171748 -0.904580 10 6 0 0.129078 2.022719 0.522374 11 6 0 0.676069 -0.619390 1.547658 12 1 0 -1.219296 -2.391524 0.944020 13 1 0 -3.221882 -1.964778 -0.474817 14 1 0 0.908200 -1.626018 1.871666 15 8 0 1.774495 1.130727 -0.444650 16 16 0 2.067593 -0.282352 -0.289842 17 8 0 1.812779 -1.381829 -1.160941 18 1 0 0.056810 2.949754 -0.033594 19 1 0 1.242999 0.130620 2.086554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6568896 0.8098000 0.6883899 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0016036132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.007593 0.002135 -0.006576 Ang= 1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540616126011E-02 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014985 0.000044706 -0.000026857 2 6 -0.000063312 -0.000009372 -0.000051334 3 6 0.000269211 0.000132562 -0.000293015 4 6 0.000080185 -0.000027432 0.000099133 5 6 -0.000017588 -0.000001664 0.000009140 6 6 -0.000008994 -0.000026122 0.000044626 7 1 0.000121769 -0.000023587 -0.000023867 8 1 -0.000013802 0.000003783 0.000009796 9 1 -0.000010146 0.000007993 0.000008891 10 6 -0.000500034 0.000105159 0.000312640 11 6 -0.000064555 -0.000140140 0.000148034 12 1 0.000027930 -0.000016688 -0.000039101 13 1 0.000004877 -0.000007615 -0.000014283 14 1 -0.000027902 0.000003796 0.000068291 15 8 0.000100859 -0.000204086 -0.000226920 16 16 -0.000153844 0.000212789 0.000130728 17 8 0.000049041 -0.000013970 -0.000038846 18 1 0.000109492 -0.000049375 0.000009097 19 1 0.000081828 0.000009262 -0.000126153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500034 RMS 0.000123245 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 0.000237107 RMS 0.000065493 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04020 0.00513 0.00772 0.00912 0.01000 Eigenvalues --- 0.01260 0.01826 0.01945 0.02241 0.02302 Eigenvalues --- 0.02401 0.02557 0.02833 0.03017 0.03045 Eigenvalues --- 0.03465 0.05211 0.06870 0.08155 0.08361 Eigenvalues --- 0.09188 0.10372 0.10777 0.10934 0.11141 Eigenvalues --- 0.11253 0.12490 0.14694 0.14833 0.16450 Eigenvalues --- 0.17426 0.23055 0.25855 0.26228 0.26548 Eigenvalues --- 0.26770 0.27349 0.27480 0.27789 0.28013 Eigenvalues --- 0.33979 0.39520 0.40815 0.44464 0.45476 Eigenvalues --- 0.49830 0.59629 0.65216 0.70474 0.71423 Eigenvalues --- 0.82956 Eigenvectors required to have negative eigenvalues: R15 D20 D28 D17 D30 1 -0.70720 -0.31688 0.31041 -0.26430 0.24488 R14 A29 R19 R9 D14 1 -0.17263 -0.12965 0.12903 0.10480 -0.10029 RFO step: Lambda0=1.656268526D-06 Lambda=-4.10545207D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00188010 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000521 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55773 -0.00002 0.00000 0.00008 0.00008 2.55781 R2 2.73770 0.00004 0.00000 -0.00009 -0.00009 2.73762 R3 2.05567 0.00001 0.00000 0.00001 0.00001 2.05567 R4 2.75865 0.00007 0.00000 -0.00017 -0.00017 2.75849 R5 2.06051 0.00001 0.00000 0.00000 0.00000 2.06051 R6 2.75997 0.00024 0.00000 -0.00012 -0.00012 2.75985 R7 2.58554 -0.00013 0.00000 0.00022 0.00022 2.58576 R8 2.76044 0.00002 0.00000 -0.00015 -0.00015 2.76028 R9 2.59620 0.00006 0.00000 0.00051 0.00051 2.59671 R10 2.55852 0.00001 0.00000 0.00012 0.00012 2.55865 R11 2.05901 0.00001 0.00000 0.00002 0.00002 2.05904 R12 2.05999 0.00001 0.00000 0.00003 0.00003 2.06001 R13 2.04915 0.00003 0.00000 0.00027 0.00028 2.04943 R14 4.07977 0.00005 0.00000 0.00093 0.00093 4.08070 R15 3.98108 0.00003 0.00000 -0.00806 -0.00806 3.97302 R16 2.04730 -0.00006 0.00000 -0.00018 -0.00018 2.04712 R17 2.04594 0.00001 0.00000 0.00005 0.00005 2.04599 R18 2.04783 -0.00001 0.00000 0.00003 0.00003 2.04786 R19 2.74281 -0.00020 0.00000 0.00044 0.00044 2.74325 R20 2.69416 0.00003 0.00000 0.00033 0.00033 2.69449 A1 2.09831 0.00001 0.00000 -0.00004 -0.00004 2.09826 A2 2.12736 0.00000 0.00000 -0.00002 -0.00002 2.12734 A3 2.05749 -0.00001 0.00000 0.00006 0.00006 2.05755 A4 2.12400 0.00001 0.00000 -0.00013 -0.00013 2.12387 A5 2.11788 -0.00001 0.00000 0.00004 0.00004 2.11792 A6 2.04125 0.00000 0.00000 0.00009 0.00008 2.04134 A7 2.06051 -0.00001 0.00000 0.00025 0.00025 2.06076 A8 2.10263 -0.00005 0.00000 0.00043 0.00043 2.10305 A9 2.11309 0.00007 0.00000 -0.00043 -0.00043 2.11266 A10 2.05210 -0.00006 0.00000 -0.00011 -0.00011 2.05199 A11 2.12211 0.00019 0.00000 0.00018 0.00018 2.12229 A12 2.10227 -0.00013 0.00000 -0.00020 -0.00020 2.10207 A13 2.12240 0.00003 0.00000 -0.00001 -0.00001 2.12239 A14 2.04253 -0.00002 0.00000 0.00010 0.00010 2.04263 A15 2.11825 -0.00002 0.00000 -0.00009 -0.00009 2.11816 A16 2.10856 0.00002 0.00000 0.00005 0.00005 2.10862 A17 2.05354 -0.00001 0.00000 0.00003 0.00003 2.05357 A18 2.12107 -0.00001 0.00000 -0.00008 -0.00008 2.12099 A19 2.16426 0.00003 0.00000 -0.00005 -0.00005 2.16421 A20 1.70701 -0.00014 0.00000 -0.00163 -0.00163 1.70538 A21 2.13230 0.00005 0.00000 0.00047 0.00047 2.13277 A22 1.97893 -0.00006 0.00000 -0.00024 -0.00024 1.97869 A23 1.75061 -0.00002 0.00000 -0.00361 -0.00361 1.74700 A24 2.11811 0.00000 0.00000 -0.00026 -0.00026 2.11786 A25 2.14337 0.00003 0.00000 0.00003 0.00003 2.14340 A26 1.96330 -0.00001 0.00000 -0.00036 -0.00036 1.96294 A27 1.99201 -0.00011 0.00000 -0.00256 -0.00255 1.98945 A28 2.11880 -0.00014 0.00000 -0.00045 -0.00045 2.11834 A29 2.27779 0.00001 0.00000 -0.00084 -0.00084 2.27694 D1 -0.02259 0.00001 0.00000 -0.00102 -0.00102 -0.02361 D2 3.12973 0.00002 0.00000 -0.00023 -0.00023 3.12950 D3 3.12672 0.00000 0.00000 -0.00108 -0.00108 3.12564 D4 -0.00415 0.00001 0.00000 -0.00028 -0.00028 -0.00443 D5 -0.00242 0.00000 0.00000 0.00090 0.00090 -0.00152 D6 -3.13951 0.00001 0.00000 0.00160 0.00160 -3.13791 D7 3.13176 0.00002 0.00000 0.00096 0.00096 3.13272 D8 -0.00533 0.00002 0.00000 0.00166 0.00166 -0.00368 D9 0.03475 -0.00002 0.00000 -0.00011 -0.00011 0.03465 D10 3.05121 0.00005 0.00000 0.00210 0.00210 3.05330 D11 -3.11712 -0.00003 0.00000 -0.00086 -0.00086 -3.11798 D12 -0.10067 0.00004 0.00000 0.00134 0.00134 -0.09933 D13 -0.02226 0.00001 0.00000 0.00131 0.00131 -0.02095 D14 2.99563 0.00001 0.00000 0.00015 0.00015 2.99579 D15 -3.03793 -0.00005 0.00000 -0.00097 -0.00097 -3.03890 D16 -0.02004 -0.00005 0.00000 -0.00213 -0.00213 -0.02216 D17 2.89322 0.00009 0.00000 -0.00260 -0.00260 2.89062 D18 -1.98141 0.00001 0.00000 0.00118 0.00118 -1.98023 D19 -0.10646 -0.00010 0.00000 -0.00424 -0.00424 -0.11070 D20 -0.37732 0.00016 0.00000 -0.00028 -0.00028 -0.37760 D21 1.03124 0.00007 0.00000 0.00350 0.00350 1.03474 D22 2.90618 -0.00003 0.00000 -0.00192 -0.00192 2.90426 D23 -0.00125 0.00000 0.00000 -0.00147 -0.00147 -0.00272 D24 -3.14031 -0.00002 0.00000 -0.00260 -0.00260 3.14028 D25 -3.02062 -0.00002 0.00000 -0.00035 -0.00035 -3.02097 D26 0.12351 -0.00005 0.00000 -0.00149 -0.00149 0.12202 D27 -3.05840 -0.00007 0.00000 -0.00153 -0.00153 -3.05993 D28 0.47093 -0.00013 0.00000 0.00040 0.00040 0.47132 D29 -0.04401 -0.00006 0.00000 -0.00271 -0.00271 -0.04672 D30 -2.79787 -0.00013 0.00000 -0.00078 -0.00078 -2.79866 D31 0.01426 -0.00001 0.00000 0.00038 0.00038 0.01464 D32 -3.13201 -0.00001 0.00000 -0.00035 -0.00035 -3.13236 D33 -3.12998 0.00002 0.00000 0.00156 0.00156 -3.12841 D34 0.00694 0.00001 0.00000 0.00084 0.00084 0.00778 D35 -0.68723 -0.00003 0.00000 -0.00473 -0.00472 -0.69196 D36 -2.86595 -0.00004 0.00000 -0.00365 -0.00366 -2.86961 D37 2.33560 0.00005 0.00000 0.00345 0.00344 2.33904 D38 1.77089 0.00007 0.00000 0.00399 0.00399 1.77488 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.009311 0.001800 NO RMS Displacement 0.001879 0.001200 NO Predicted change in Energy=-1.224606D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.789418 0.038001 -0.787641 2 6 0 -1.988121 1.101036 -0.542823 3 6 0 -0.815901 0.994942 0.320570 4 6 0 -0.496474 -0.312208 0.888236 5 6 0 -1.391173 -1.423001 0.573216 6 6 0 -2.480844 -1.255449 -0.212786 7 1 0 0.783853 2.127793 1.250917 8 1 0 -3.671932 0.116884 -1.418742 9 1 0 -2.196779 2.080118 -0.975001 10 6 0 0.034950 2.056119 0.469783 11 6 0 0.676392 -0.534456 1.568818 12 1 0 -1.143956 -2.394472 1.000236 13 1 0 -3.152401 -2.083503 -0.440118 14 1 0 0.943548 -1.522078 1.923017 15 8 0 1.714607 1.204575 -0.465016 16 16 0 2.062681 -0.190915 -0.268077 17 8 0 1.857923 -1.323306 -1.110011 18 1 0 -0.066700 2.963833 -0.112656 19 1 0 1.210548 0.251091 2.090319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353535 0.000000 3 C 2.457364 1.459727 0.000000 4 C 2.861608 2.504036 1.460451 0.000000 5 C 2.437529 2.823588 2.498242 1.460679 0.000000 6 C 1.448686 2.429963 2.849695 2.457575 1.353978 7 H 4.614241 3.457684 2.169818 2.779277 4.218786 8 H 1.087815 2.137992 3.457327 3.948392 3.397206 9 H 2.134612 1.090375 2.182415 3.476479 3.913798 10 C 3.692014 2.455681 1.368323 2.463024 3.761489 11 C 4.229946 3.772730 2.474695 1.374118 2.460805 12 H 3.438165 3.913083 3.472419 2.183484 1.089596 13 H 2.180208 3.392253 3.938871 3.457739 2.136594 14 H 4.869965 4.642820 3.463940 2.146677 2.698648 15 O 4.663821 3.704992 2.657924 3.003465 4.198565 16 S 4.885204 4.260706 3.168437 2.810880 3.762302 17 O 4.853335 4.581614 3.817089 3.249384 3.660577 18 H 4.053306 2.710519 2.150702 3.452381 4.633461 19 H 4.932321 4.229341 2.791383 2.162460 3.445742 6 7 8 9 10 6 C 0.000000 7 H 4.924125 0.000000 8 H 2.180899 5.569996 0.000000 9 H 3.433318 3.720370 2.495450 0.000000 10 C 4.214451 1.084511 4.590004 2.658681 0.000000 11 C 3.696225 2.683315 5.315796 4.643503 2.886244 12 H 2.134494 4.922416 4.306859 5.003195 4.634540 13 H 1.090111 6.007388 2.463599 4.305236 5.303168 14 H 4.044652 3.714671 5.929267 5.588915 3.967484 15 O 4.870025 2.159413 5.577407 4.040494 2.102433 16 S 4.666895 3.052729 5.857010 4.878558 3.115332 17 O 4.431086 4.317140 5.722654 5.295482 4.152047 18 H 4.862145 1.811556 4.775843 2.462078 1.083288 19 H 4.604381 2.099685 6.014161 4.934714 2.695607 11 12 13 14 15 11 C 0.000000 12 H 2.663947 0.000000 13 H 4.592932 2.491019 0.000000 14 H 1.082694 2.443414 4.761976 0.000000 15 O 2.870296 4.824053 5.873657 3.705653 0.000000 16 S 2.326800 4.092285 5.550547 2.797381 1.451666 17 O 3.032231 3.822541 5.111752 3.174090 2.612803 18 H 3.951906 5.577674 5.924895 5.028713 2.528280 19 H 1.083683 3.705533 5.557766 1.800945 2.773616 16 17 18 19 16 S 0.000000 17 O 1.425864 0.000000 18 H 3.809312 4.804004 0.000000 19 H 2.546278 3.624905 3.720676 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 -2.777627 0.151583 -0.767038 2 6 0 -1.933501 1.175104 -0.498872 3 6 0 -0.760886 0.999003 0.352460 4 6 0 -0.489617 -0.335035 0.881300 5 6 0 -1.429401 -1.400632 0.542337 6 6 0 -2.516616 -1.168547 -0.230551 7 1 0 0.888187 2.041766 1.301835 8 1 0 -3.660357 0.282644 -1.389094 9 1 0 -2.106157 2.173322 -0.902194 10 6 0 0.132069 2.021399 0.524638 11 6 0 0.677897 -0.622068 1.546674 12 1 0 -1.217949 -2.392616 0.940426 13 1 0 -3.221730 -1.962939 -0.475701 14 1 0 0.908171 -1.628929 1.871375 15 8 0 1.770851 1.131102 -0.445924 16 16 0 2.064896 -0.281929 -0.290318 17 8 0 1.810288 -1.381425 -1.161738 18 1 0 0.062563 2.948337 -0.031660 19 1 0 1.245922 0.127028 2.085722 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6572870 0.8110531 0.6893074 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0821031971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000472 -0.000264 0.000192 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540757675128E-02 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009124 -0.000050243 0.000003883 2 6 0.000045572 0.000025103 0.000027603 3 6 -0.000099883 -0.000179720 -0.000030807 4 6 -0.000152592 0.000056207 -0.000077330 5 6 0.000039572 0.000025590 0.000015007 6 6 -0.000027292 0.000026729 -0.000024841 7 1 0.000029088 -0.000011967 0.000005951 8 1 0.000001140 -0.000001897 -0.000001572 9 1 0.000003956 -0.000000474 -0.000003110 10 6 0.000080096 0.000101846 0.000036223 11 6 0.000092489 0.000001363 0.000037717 12 1 -0.000000611 -0.000000182 0.000000482 13 1 -0.000001217 0.000001234 0.000000177 14 1 0.000007654 -0.000000176 0.000001384 15 8 -0.000046587 0.000108890 -0.000083099 16 16 -0.000003600 -0.000137086 0.000097343 17 8 0.000040690 -0.000010360 -0.000022980 18 1 -0.000014383 0.000031234 0.000029753 19 1 0.000015033 0.000013908 -0.000011783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179720 RMS 0.000054547 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 0.000160721 RMS 0.000035645 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04238 0.00390 0.00700 0.00813 0.01034 Eigenvalues --- 0.01291 0.01818 0.01897 0.02244 0.02294 Eigenvalues --- 0.02407 0.02568 0.02838 0.03042 0.03161 Eigenvalues --- 0.03397 0.05211 0.06878 0.08151 0.08374 Eigenvalues --- 0.09188 0.10372 0.10777 0.10934 0.11142 Eigenvalues --- 0.11254 0.12500 0.14694 0.14835 0.16455 Eigenvalues --- 0.17453 0.23050 0.25849 0.26228 0.26545 Eigenvalues --- 0.26769 0.27348 0.27479 0.27792 0.28013 Eigenvalues --- 0.34029 0.39530 0.40828 0.44509 0.45498 Eigenvalues --- 0.49834 0.59618 0.65216 0.70477 0.71422 Eigenvalues --- 0.82945 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D17 D30 1 -0.70933 0.30907 -0.30651 -0.26248 0.23931 R14 R19 A29 R9 D29 1 -0.17420 0.13854 -0.13109 0.11187 -0.10200 RFO step: Lambda0=5.520178775D-08 Lambda=-1.32032962D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00255493 RMS(Int)= 0.00000570 Iteration 2 RMS(Cart)= 0.00000889 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55781 0.00003 0.00000 0.00005 0.00005 2.55786 R2 2.73762 -0.00003 0.00000 -0.00003 -0.00003 2.73759 R3 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R4 2.75849 -0.00004 0.00000 -0.00008 -0.00008 2.75840 R5 2.06051 0.00000 0.00000 -0.00001 -0.00001 2.06050 R6 2.75985 -0.00011 0.00000 -0.00015 -0.00015 2.75970 R7 2.58576 0.00012 0.00000 0.00012 0.00012 2.58588 R8 2.76028 -0.00003 0.00000 -0.00009 -0.00009 2.76019 R9 2.59671 0.00011 0.00000 0.00007 0.00007 2.59678 R10 2.55865 0.00003 0.00000 0.00004 0.00004 2.55868 R11 2.05904 0.00000 0.00000 0.00001 0.00001 2.05904 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04943 0.00001 0.00000 0.00003 0.00003 2.04946 R14 4.08070 -0.00001 0.00000 0.00047 0.00047 4.08117 R15 3.97302 0.00002 0.00000 0.00033 0.00033 3.97335 R16 2.04712 0.00001 0.00000 0.00000 0.00000 2.04712 R17 2.04599 0.00000 0.00000 -0.00001 -0.00001 2.04598 R18 2.04786 0.00001 0.00000 0.00004 0.00004 2.04791 R19 2.74325 0.00016 0.00000 0.00009 0.00009 2.74334 R20 2.69449 0.00002 0.00000 -0.00007 -0.00007 2.69442 A1 2.09826 -0.00001 0.00000 0.00000 0.00000 2.09827 A2 2.12734 0.00001 0.00000 -0.00001 -0.00001 2.12734 A3 2.05755 0.00000 0.00000 0.00000 0.00000 2.05755 A4 2.12387 -0.00001 0.00000 -0.00011 -0.00011 2.12376 A5 2.11792 0.00001 0.00000 0.00004 0.00004 2.11797 A6 2.04134 0.00001 0.00000 0.00006 0.00006 2.04140 A7 2.06076 0.00002 0.00000 0.00013 0.00013 2.06089 A8 2.10305 0.00005 0.00000 0.00005 0.00005 2.10310 A9 2.11266 -0.00007 0.00000 -0.00017 -0.00017 2.11249 A10 2.05199 0.00002 0.00000 0.00000 0.00000 2.05199 A11 2.12229 -0.00007 0.00000 -0.00022 -0.00022 2.12207 A12 2.10207 0.00005 0.00000 0.00020 0.00020 2.10227 A13 2.12239 -0.00001 0.00000 -0.00005 -0.00005 2.12234 A14 2.04263 0.00001 0.00000 0.00005 0.00005 2.04269 A15 2.11816 0.00001 0.00000 -0.00001 -0.00001 2.11815 A16 2.10862 -0.00001 0.00000 0.00002 0.00002 2.10864 A17 2.05357 0.00000 0.00000 0.00000 0.00000 2.05357 A18 2.12099 0.00001 0.00000 -0.00002 -0.00002 2.12097 A19 2.16421 -0.00001 0.00000 -0.00005 -0.00005 2.16416 A20 1.70538 -0.00005 0.00000 -0.00051 -0.00051 1.70488 A21 2.13277 0.00000 0.00000 0.00009 0.00009 2.13286 A22 1.97869 0.00000 0.00000 0.00000 0.00000 1.97869 A23 1.74700 0.00006 0.00000 0.00018 0.00018 1.74718 A24 2.11786 0.00001 0.00000 0.00008 0.00008 2.11794 A25 2.14340 -0.00001 0.00000 -0.00015 -0.00015 2.14325 A26 1.96294 0.00000 0.00000 -0.00002 -0.00002 1.96292 A27 1.98945 -0.00002 0.00000 -0.00241 -0.00240 1.98705 A28 2.11834 -0.00001 0.00000 0.00032 0.00032 2.11866 A29 2.27694 0.00002 0.00000 0.00035 0.00035 2.27730 D1 -0.02361 0.00000 0.00000 -0.00030 -0.00030 -0.02391 D2 3.12950 0.00000 0.00000 -0.00049 -0.00049 3.12901 D3 3.12564 0.00000 0.00000 -0.00029 -0.00029 3.12535 D4 -0.00443 0.00000 0.00000 -0.00048 -0.00048 -0.00491 D5 -0.00152 0.00000 0.00000 0.00048 0.00048 -0.00104 D6 -3.13791 0.00000 0.00000 0.00062 0.00062 -3.13729 D7 3.13272 0.00000 0.00000 0.00047 0.00047 3.13319 D8 -0.00368 0.00000 0.00000 0.00061 0.00061 -0.00307 D9 0.03465 0.00001 0.00000 -0.00060 -0.00060 0.03405 D10 3.05330 0.00000 0.00000 -0.00051 -0.00051 3.05280 D11 -3.11798 0.00001 0.00000 -0.00042 -0.00042 -3.11840 D12 -0.09933 0.00000 0.00000 -0.00033 -0.00033 -0.09966 D13 -0.02095 -0.00001 0.00000 0.00129 0.00129 -0.01967 D14 2.99579 -0.00002 0.00000 0.00109 0.00109 2.99688 D15 -3.03890 -0.00001 0.00000 0.00118 0.00118 -3.03772 D16 -0.02216 -0.00002 0.00000 0.00099 0.00099 -0.02118 D17 2.89062 0.00001 0.00000 0.00064 0.00064 2.89126 D18 -1.98023 -0.00004 0.00000 0.00042 0.00042 -1.97981 D19 -0.11070 0.00001 0.00000 0.00031 0.00031 -0.11039 D20 -0.37760 0.00001 0.00000 0.00075 0.00075 -0.37685 D21 1.03474 -0.00004 0.00000 0.00053 0.00053 1.03527 D22 2.90426 0.00001 0.00000 0.00042 0.00042 2.90468 D23 -0.00272 0.00000 0.00000 -0.00116 -0.00116 -0.00388 D24 3.14028 0.00000 0.00000 -0.00118 -0.00118 3.13910 D25 -3.02097 0.00002 0.00000 -0.00094 -0.00094 -3.02191 D26 0.12202 0.00002 0.00000 -0.00096 -0.00096 0.12106 D27 -3.05993 0.00001 0.00000 -0.00009 -0.00009 -3.06002 D28 0.47132 -0.00001 0.00000 0.00021 0.00021 0.47154 D29 -0.04672 0.00000 0.00000 -0.00031 -0.00031 -0.04703 D30 -2.79866 -0.00002 0.00000 0.00000 0.00000 -2.79866 D31 0.01464 0.00000 0.00000 0.00028 0.00028 0.01492 D32 -3.13236 0.00000 0.00000 0.00013 0.00013 -3.13222 D33 -3.12841 0.00001 0.00000 0.00030 0.00030 -3.12811 D34 0.00778 0.00000 0.00000 0.00016 0.00016 0.00793 D35 -0.69196 -0.00004 0.00000 -0.00593 -0.00593 -0.69789 D36 -2.86961 -0.00004 0.00000 -0.00592 -0.00592 -2.87553 D37 2.33904 0.00004 0.00000 0.00687 0.00686 2.34591 D38 1.77488 0.00005 0.00000 0.00802 0.00802 1.78290 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.017112 0.001800 NO RMS Displacement 0.002556 0.001200 NO Predicted change in Energy=-6.325457D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.790831 0.038726 -0.786649 2 6 0 -1.989361 1.101679 -0.541907 3 6 0 -0.816511 0.995025 0.320485 4 6 0 -0.497002 -0.312166 0.887805 5 6 0 -1.391344 -1.423011 0.572174 6 6 0 -2.481549 -1.255091 -0.213042 7 1 0 0.784839 2.126811 1.249480 8 1 0 -3.674001 0.117980 -1.416783 9 1 0 -2.198266 2.080955 -0.973514 10 6 0 0.034907 2.055893 0.469244 11 6 0 0.675922 -0.534159 1.568449 12 1 0 -1.143469 -2.394837 0.998012 13 1 0 -3.152944 -2.083175 -0.440751 14 1 0 0.943411 -1.521700 1.922601 15 8 0 1.712808 1.203251 -0.468092 16 16 0 2.064587 -0.190702 -0.266551 17 8 0 1.866978 -1.325948 -1.106285 18 1 0 -0.066953 2.963912 -0.112684 19 1 0 1.209580 0.251558 2.090249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353559 0.000000 3 C 2.457273 1.459683 0.000000 4 C 2.861568 2.504032 1.460373 0.000000 5 C 2.437547 2.823626 2.498135 1.460632 0.000000 6 C 1.448668 2.429972 2.849566 2.457519 1.353997 7 H 4.614254 3.457767 2.169860 2.778946 4.218502 8 H 1.087815 2.138009 3.457247 3.948351 3.397223 9 H 2.134654 1.090369 2.182412 3.476469 3.913828 10 C 3.692022 2.455730 1.368387 2.462890 3.761324 11 C 4.230018 3.772705 2.474505 1.374157 2.460937 12 H 3.438174 3.913121 3.472335 2.183480 1.089600 13 H 2.180191 3.392264 3.938745 3.457681 2.136601 14 H 4.870269 4.642959 3.463814 2.146756 2.698976 15 O 4.662656 3.704298 2.657568 3.003032 4.197042 16 S 4.888580 4.263867 3.170376 2.812299 3.763709 17 O 4.864122 4.591650 3.824095 3.254619 3.666512 18 H 4.053450 2.710682 2.150811 3.452334 4.633372 19 H 4.932051 4.228969 2.791031 2.162424 3.445800 6 7 8 9 10 6 C 0.000000 7 H 4.923975 0.000000 8 H 2.180884 5.570065 0.000000 9 H 3.433331 3.720581 2.495506 0.000000 10 C 4.214342 1.084526 4.590055 2.658804 0.000000 11 C 3.696360 2.682231 5.315894 4.643420 2.885745 12 H 2.134510 4.922085 4.306864 5.003221 4.634347 13 H 1.090112 6.007245 2.463579 4.305255 5.303052 14 H 4.045047 3.713472 5.929631 5.588983 3.966964 15 O 4.868380 2.159663 5.576338 4.040089 2.102605 16 S 4.669383 3.050733 5.860863 4.881817 3.115796 17 O 4.439886 4.317661 5.734439 5.305735 4.156396 18 H 4.862132 1.811568 4.776066 2.462344 1.083288 19 H 4.604300 2.098540 6.013858 4.934243 2.695022 11 12 13 14 15 11 C 0.000000 12 H 2.664153 0.000000 13 H 4.593098 2.491016 0.000000 14 H 1.082687 2.443829 4.762437 0.000000 15 O 2.870753 4.822242 5.871702 3.705771 0.000000 16 S 2.326709 4.092548 5.552875 2.796601 1.451714 17 O 3.033108 3.825360 5.120151 3.172608 2.613026 18 H 3.951527 5.577520 5.924867 5.028313 2.528595 19 H 1.083705 3.705838 5.557747 1.800943 2.775620 16 17 18 19 16 S 0.000000 17 O 1.425827 0.000000 18 H 3.810345 4.809390 0.000000 19 H 2.545808 3.624710 3.720123 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 -2.779661 0.149002 -0.766765 2 6 0 -1.936840 1.173495 -0.498086 3 6 0 -0.763550 0.998111 0.352387 4 6 0 -0.490459 -0.335805 0.880381 5 6 0 -1.428347 -1.402609 0.540173 6 6 0 -2.516243 -1.171345 -0.232036 7 1 0 0.885434 2.041679 1.301130 8 1 0 -3.663083 0.279465 -1.387962 9 1 0 -2.111035 2.171825 -0.900452 10 6 0 0.128506 2.021355 0.524700 11 6 0 0.677387 -0.621243 1.545939 12 1 0 -1.214964 -2.394811 0.936698 13 1 0 -3.220047 -1.966637 -0.478035 14 1 0 0.909325 -1.627850 1.870222 15 8 0 1.766902 1.132774 -0.448455 16 16 0 2.066662 -0.278649 -0.288761 17 8 0 1.820801 -1.381320 -1.158619 18 1 0 0.057632 2.948724 -0.030707 19 1 0 1.243776 0.128596 2.085718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6580035 0.8101431 0.6883917 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0366118902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000272 -0.000745 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540803884945E-02 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005391 -0.000020963 0.000003026 2 6 0.000015980 -0.000002100 0.000008000 3 6 -0.000045535 -0.000053750 -0.000014570 4 6 -0.000027562 0.000015804 -0.000085267 5 6 0.000019999 0.000006964 0.000006061 6 6 -0.000014689 0.000011022 -0.000013910 7 1 0.000007868 0.000000647 0.000001140 8 1 0.000004692 -0.000002874 -0.000007942 9 1 -0.000001819 0.000001390 0.000003285 10 6 0.000030312 0.000048166 -0.000002376 11 6 0.000067836 -0.000016705 0.000058934 12 1 -0.000004398 0.000002394 0.000009420 13 1 -0.000002675 0.000001401 0.000002777 14 1 -0.000002213 -0.000008621 0.000002890 15 8 0.000015807 0.000046815 -0.000012165 16 16 -0.000036052 -0.000048916 0.000010216 17 8 -0.000009319 -0.000007270 0.000011567 18 1 -0.000016970 0.000018700 0.000026847 19 1 0.000004130 0.000007897 -0.000007932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085267 RMS 0.000024929 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 0.000165761 RMS 0.000032066 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04172 0.00531 0.00725 0.00856 0.01050 Eigenvalues --- 0.01305 0.01819 0.01877 0.02244 0.02288 Eigenvalues --- 0.02431 0.02557 0.02835 0.03039 0.03144 Eigenvalues --- 0.03372 0.05210 0.06883 0.08134 0.08378 Eigenvalues --- 0.09193 0.10371 0.10777 0.10934 0.11142 Eigenvalues --- 0.11253 0.12520 0.14694 0.14832 0.16457 Eigenvalues --- 0.17464 0.23043 0.25848 0.26228 0.26540 Eigenvalues --- 0.26768 0.27347 0.27477 0.27790 0.28013 Eigenvalues --- 0.33845 0.39531 0.40830 0.44518 0.45416 Eigenvalues --- 0.49834 0.59601 0.65216 0.70476 0.71419 Eigenvalues --- 0.82941 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D17 D30 1 -0.71614 0.30651 -0.30190 -0.26678 0.23481 R14 R19 A29 D29 R9 1 -0.17387 0.13563 -0.13059 -0.11085 0.11003 RFO step: Lambda0=3.213909027D-08 Lambda=-4.08099522D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099990 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55786 0.00001 0.00000 0.00003 0.00003 2.55788 R2 2.73759 -0.00001 0.00000 -0.00004 -0.00004 2.73755 R3 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75840 -0.00001 0.00000 -0.00004 -0.00004 2.75836 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75970 -0.00001 0.00000 -0.00004 -0.00004 2.75966 R7 2.58588 0.00004 0.00000 0.00007 0.00007 2.58594 R8 2.76019 -0.00001 0.00000 -0.00005 -0.00005 2.76014 R9 2.59678 0.00009 0.00000 0.00017 0.00017 2.59695 R10 2.55868 0.00002 0.00000 0.00003 0.00003 2.55872 R11 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.04946 0.00000 0.00000 0.00000 0.00000 2.04945 R14 4.08117 0.00003 0.00000 0.00059 0.00059 4.08176 R15 3.97335 -0.00005 0.00000 0.00034 0.00034 3.97369 R16 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R17 2.04598 0.00001 0.00000 0.00003 0.00003 2.04601 R18 2.04791 0.00000 0.00000 0.00002 0.00002 2.04793 R19 2.74334 0.00005 0.00000 0.00014 0.00014 2.74348 R20 2.69442 0.00000 0.00000 0.00007 0.00007 2.69449 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12734 0.00000 0.00000 -0.00001 -0.00001 2.12733 A3 2.05755 0.00000 0.00000 0.00001 0.00001 2.05756 A4 2.12376 0.00000 0.00000 0.00000 0.00000 2.12377 A5 2.11797 0.00000 0.00000 -0.00001 -0.00001 2.11796 A6 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06089 0.00001 0.00000 -0.00001 -0.00001 2.06088 A8 2.10310 0.00005 0.00000 0.00010 0.00010 2.10320 A9 2.11249 -0.00006 0.00000 -0.00007 -0.00007 2.11242 A10 2.05199 0.00000 0.00000 0.00003 0.00003 2.05202 A11 2.12207 0.00001 0.00000 0.00005 0.00005 2.12211 A12 2.10227 0.00000 0.00000 -0.00004 -0.00004 2.10223 A13 2.12234 0.00000 0.00000 -0.00001 -0.00001 2.12233 A14 2.04269 0.00000 0.00000 0.00002 0.00002 2.04271 A15 2.11815 0.00000 0.00000 -0.00001 -0.00001 2.11814 A16 2.10864 0.00000 0.00000 -0.00001 -0.00001 2.10863 A17 2.05357 0.00000 0.00000 0.00002 0.00002 2.05358 A18 2.12097 0.00000 0.00000 -0.00001 -0.00001 2.12096 A19 2.16416 0.00001 0.00000 0.00004 0.00004 2.16420 A20 1.70488 -0.00017 0.00000 -0.00062 -0.00062 1.70426 A21 2.13286 0.00003 0.00000 0.00003 0.00003 2.13289 A22 1.97869 -0.00003 0.00000 -0.00009 -0.00009 1.97859 A23 1.74718 0.00010 0.00000 0.00072 0.00072 1.74790 A24 2.11794 0.00000 0.00000 -0.00007 -0.00007 2.11787 A25 2.14325 0.00000 0.00000 -0.00002 -0.00002 2.14322 A26 1.96292 0.00001 0.00000 0.00004 0.00004 1.96296 A27 1.98705 -0.00007 0.00000 -0.00023 -0.00023 1.98682 A28 2.11866 -0.00012 0.00000 -0.00059 -0.00059 2.11807 A29 2.27730 0.00002 0.00000 -0.00012 -0.00012 2.27718 D1 -0.02391 0.00000 0.00000 0.00031 0.00031 -0.02361 D2 3.12901 0.00000 0.00000 0.00023 0.00023 3.12924 D3 3.12535 0.00000 0.00000 0.00030 0.00030 3.12565 D4 -0.00491 0.00000 0.00000 0.00023 0.00023 -0.00469 D5 -0.00104 -0.00001 0.00000 -0.00023 -0.00023 -0.00127 D6 -3.13729 -0.00001 0.00000 -0.00028 -0.00028 -3.13757 D7 3.13319 -0.00001 0.00000 -0.00023 -0.00023 3.13296 D8 -0.00307 -0.00001 0.00000 -0.00028 -0.00028 -0.00334 D9 0.03405 0.00000 0.00000 -0.00006 -0.00006 0.03399 D10 3.05280 -0.00001 0.00000 0.00011 0.00011 3.05291 D11 -3.11840 0.00001 0.00000 0.00001 0.00001 -3.11839 D12 -0.09966 -0.00001 0.00000 0.00018 0.00018 -0.09947 D13 -0.01967 -0.00001 0.00000 -0.00025 -0.00025 -0.01992 D14 2.99688 0.00000 0.00000 0.00003 0.00003 2.99691 D15 -3.03772 0.00000 0.00000 -0.00044 -0.00044 -3.03816 D16 -0.02118 0.00001 0.00000 -0.00015 -0.00015 -0.02133 D17 2.89126 0.00004 0.00000 0.00050 0.00050 2.89176 D18 -1.97981 -0.00002 0.00000 0.00028 0.00028 -1.97954 D19 -0.11039 0.00000 0.00000 0.00074 0.00074 -0.10966 D20 -0.37685 0.00003 0.00000 0.00068 0.00068 -0.37617 D21 1.03527 -0.00003 0.00000 0.00045 0.00045 1.03572 D22 2.90468 -0.00001 0.00000 0.00092 0.00092 2.90560 D23 -0.00388 0.00001 0.00000 0.00033 0.00033 -0.00354 D24 3.13910 0.00001 0.00000 0.00032 0.00032 3.13941 D25 -3.02191 0.00000 0.00000 0.00005 0.00005 -3.02186 D26 0.12106 0.00000 0.00000 0.00003 0.00003 0.12110 D27 -3.06002 -0.00001 0.00000 -0.00052 -0.00052 -3.06054 D28 0.47154 -0.00001 0.00000 -0.00037 -0.00037 0.47117 D29 -0.04703 0.00000 0.00000 -0.00023 -0.00023 -0.04726 D30 -2.79866 0.00000 0.00000 -0.00007 -0.00007 -2.79873 D31 0.01492 0.00000 0.00000 -0.00009 -0.00009 0.01482 D32 -3.13222 0.00000 0.00000 -0.00005 -0.00005 -3.13227 D33 -3.12811 0.00000 0.00000 -0.00008 -0.00008 -3.12819 D34 0.00793 0.00000 0.00000 -0.00003 -0.00003 0.00790 D35 -0.69789 0.00004 0.00000 0.00040 0.00040 -0.69749 D36 -2.87553 0.00002 0.00000 0.00036 0.00036 -2.87517 D37 2.34591 -0.00002 0.00000 -0.00103 -0.00103 2.34488 D38 1.78290 -0.00001 0.00000 -0.00093 -0.00093 1.78197 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.006891 0.001800 NO RMS Displacement 0.001000 0.001200 YES Predicted change in Energy=-1.879796D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.790179 0.038507 -0.787080 2 6 0 -1.988958 1.101609 -0.542091 3 6 0 -0.816252 0.995112 0.320478 4 6 0 -0.496630 -0.312040 0.887769 5 6 0 -1.390878 -1.422946 0.572219 6 6 0 -2.480950 -1.255200 -0.213250 7 1 0 0.785016 2.126849 1.249803 8 1 0 -3.673103 0.117596 -1.417585 9 1 0 -2.197953 2.080868 -0.973695 10 6 0 0.034952 2.056136 0.469677 11 6 0 0.676258 -0.533946 1.568680 12 1 0 -1.143075 -2.394688 0.998297 13 1 0 -3.152268 -2.083352 -0.440940 14 1 0 0.943520 -1.521435 1.923199 15 8 0 1.712506 1.203093 -0.468315 16 16 0 2.062942 -0.191312 -0.267024 17 8 0 1.863332 -1.326284 -1.106713 18 1 0 -0.067343 2.964544 -0.111564 19 1 0 1.209865 0.251891 2.090374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353573 0.000000 3 C 2.457268 1.459660 0.000000 4 C 2.861533 2.503986 1.460350 0.000000 5 C 2.437536 2.823608 2.498114 1.460604 0.000000 6 C 1.448648 2.429967 2.849559 2.457503 1.354014 7 H 4.614334 3.457880 2.169915 2.778824 4.218374 8 H 1.087817 2.138017 3.457238 3.948319 3.397225 9 H 2.134665 1.090371 2.182395 3.476429 3.913813 10 C 3.692103 2.455811 1.368422 2.462851 3.761318 11 C 4.230070 3.772767 2.474593 1.374245 2.460957 12 H 3.438163 3.913107 3.472318 2.183467 1.089602 13 H 2.180186 3.392270 3.938739 3.457662 2.136614 14 H 4.870271 4.642999 3.463888 2.146807 2.698938 15 O 4.661764 3.703590 2.657079 3.002478 4.196402 16 S 4.886313 4.262065 3.168993 2.810609 3.761665 17 O 4.860039 4.588420 3.821770 3.252086 3.663064 18 H 4.053622 2.710809 2.150858 3.452384 4.633506 19 H 4.932102 4.228991 2.791068 2.162499 3.445830 6 7 8 9 10 6 C 0.000000 7 H 4.923952 0.000000 8 H 2.180876 5.570177 0.000000 9 H 3.433324 3.720774 2.495505 0.000000 10 C 4.214391 1.084525 4.590137 2.658909 0.000000 11 C 3.696410 2.682040 5.315941 4.643491 2.885759 12 H 2.134523 4.921898 4.306866 5.003211 4.634330 13 H 1.090113 6.007213 2.463590 4.305261 5.303108 14 H 4.045033 3.713295 5.929626 5.589046 3.967018 15 O 4.867580 2.159975 5.575321 4.039504 2.102784 16 S 4.667087 3.050857 5.858449 4.880308 3.115524 17 O 4.435776 4.317413 5.730055 5.302868 4.155568 18 H 4.862312 1.811510 4.776224 2.462449 1.083287 19 H 4.604359 2.098219 6.013916 4.934258 2.694880 11 12 13 14 15 11 C 0.000000 12 H 2.664145 0.000000 13 H 4.593130 2.491022 0.000000 14 H 1.082703 2.443746 4.762392 0.000000 15 O 2.870620 4.821755 5.870903 3.705905 0.000000 16 S 2.325962 4.090776 5.550538 2.796321 1.451787 17 O 3.032272 3.822439 5.115920 3.172461 2.613053 18 H 3.951657 5.577666 5.925075 5.028530 2.529396 19 H 1.083716 3.705852 5.557798 1.800992 2.775666 16 17 18 19 16 S 0.000000 17 O 1.425863 0.000000 18 H 3.810736 4.809265 0.000000 19 H 2.545877 3.624779 3.719983 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 -2.778708 0.149045 -0.766639 2 6 0 -1.935919 1.173650 -0.498213 3 6 0 -0.762648 0.998537 0.352302 4 6 0 -0.489562 -0.335199 0.880690 5 6 0 -1.427586 -1.402043 0.541099 6 6 0 -2.515453 -1.171051 -0.231264 7 1 0 0.886583 2.042123 1.300722 8 1 0 -3.661978 0.279264 -1.388107 9 1 0 -2.110115 2.171853 -0.900898 10 6 0 0.129395 2.021852 0.524546 11 6 0 0.678322 -0.620507 1.546417 12 1 0 -1.214358 -2.394057 0.938180 13 1 0 -3.219352 -1.966389 -0.476844 14 1 0 0.909934 -1.626985 1.871386 15 8 0 1.767117 1.132300 -0.449242 16 16 0 2.065319 -0.279507 -0.289354 17 8 0 1.817145 -1.382098 -1.158714 18 1 0 0.058157 2.949423 -0.030476 19 1 0 1.244876 0.129557 2.085732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575326 0.8108168 0.6889088 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0655800720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000179 -0.000163 0.000144 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540822522777E-02 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003754 -0.000011693 0.000003861 2 6 0.000011252 0.000002406 0.000003031 3 6 -0.000033552 -0.000037429 0.000017250 4 6 -0.000046913 0.000008730 -0.000029128 5 6 0.000012514 0.000005039 0.000004137 6 6 -0.000006536 0.000007019 -0.000010387 7 1 0.000006878 -0.000003336 0.000001563 8 1 0.000002768 -0.000001477 -0.000003965 9 1 -0.000000088 0.000000197 0.000000607 10 6 0.000022242 0.000028514 -0.000017014 11 6 0.000028094 -0.000002143 0.000007661 12 1 -0.000003588 0.000001853 0.000005648 13 1 -0.000001457 0.000000968 0.000001798 14 1 0.000002791 -0.000002444 -0.000001666 15 8 -0.000012500 0.000033866 0.000005756 16 16 0.000028397 -0.000031058 0.000005841 17 8 -0.000004847 -0.000007399 -0.000000566 18 1 -0.000005392 0.000005239 0.000007735 19 1 0.000003691 0.000003150 -0.000002160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046913 RMS 0.000014884 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 0.000043353 RMS 0.000009931 Search for a saddle point. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04157 0.00194 0.00760 0.00818 0.00981 Eigenvalues --- 0.01180 0.01786 0.01838 0.02194 0.02268 Eigenvalues --- 0.02354 0.02596 0.02831 0.02979 0.03046 Eigenvalues --- 0.03360 0.05401 0.06925 0.08097 0.08496 Eigenvalues --- 0.09245 0.10366 0.10777 0.10934 0.11141 Eigenvalues --- 0.11253 0.12897 0.14695 0.14831 0.16472 Eigenvalues --- 0.17822 0.23020 0.25868 0.26228 0.26522 Eigenvalues --- 0.26771 0.27346 0.27477 0.27793 0.28013 Eigenvalues --- 0.33278 0.39543 0.40853 0.44597 0.45227 Eigenvalues --- 0.49880 0.59694 0.65216 0.70478 0.71417 Eigenvalues --- 0.83037 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D17 D30 1 -0.72731 0.30696 -0.29492 -0.26529 0.23888 R14 A29 R19 D29 R9 1 -0.15990 -0.13275 0.13062 -0.11748 0.10732 RFO step: Lambda0=1.721094343D-09 Lambda=-1.88238318D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00152439 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55788 0.00001 0.00000 0.00004 0.00004 2.55792 R2 2.73755 -0.00001 0.00000 -0.00006 -0.00006 2.73749 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75836 -0.00001 0.00000 -0.00006 -0.00006 2.75830 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R6 2.75966 -0.00002 0.00000 -0.00014 -0.00014 2.75953 R7 2.58594 0.00004 0.00000 0.00013 0.00013 2.58608 R8 2.76014 -0.00001 0.00000 -0.00011 -0.00011 2.76004 R9 2.59695 0.00003 0.00000 0.00017 0.00017 2.59712 R10 2.55872 0.00001 0.00000 0.00005 0.00005 2.55877 R11 2.05905 0.00000 0.00000 -0.00001 -0.00001 2.05904 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.04945 0.00001 0.00000 0.00009 0.00009 2.04954 R14 4.08176 -0.00001 0.00000 -0.00098 -0.00098 4.08079 R15 3.97369 0.00002 0.00000 0.00023 0.00023 3.97391 R16 2.04712 0.00000 0.00000 -0.00003 -0.00003 2.04708 R17 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R18 2.04793 0.00000 0.00000 0.00005 0.00005 2.04797 R19 2.74348 0.00004 0.00000 0.00030 0.00030 2.74378 R20 2.69449 0.00001 0.00000 0.00012 0.00012 2.69461 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12733 0.00000 0.00000 -0.00002 -0.00002 2.12730 A3 2.05756 0.00000 0.00000 0.00002 0.00002 2.05759 A4 2.12377 0.00000 0.00000 -0.00001 -0.00001 2.12375 A5 2.11796 0.00000 0.00000 -0.00002 -0.00002 2.11795 A6 2.04141 0.00000 0.00000 0.00003 0.00003 2.04144 A7 2.06088 0.00000 0.00000 -0.00003 -0.00003 2.06086 A8 2.10320 0.00000 0.00000 0.00001 0.00001 2.10321 A9 2.11242 0.00000 0.00000 0.00001 0.00001 2.11243 A10 2.05202 0.00001 0.00000 0.00008 0.00008 2.05210 A11 2.12211 -0.00001 0.00000 -0.00015 -0.00015 2.12196 A12 2.10223 0.00001 0.00000 0.00007 0.00007 2.10230 A13 2.12233 0.00000 0.00000 -0.00005 -0.00005 2.12229 A14 2.04271 0.00000 0.00000 0.00004 0.00004 2.04274 A15 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A16 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A17 2.05358 0.00000 0.00000 0.00002 0.00002 2.05361 A18 2.12096 0.00000 0.00000 -0.00001 -0.00001 2.12095 A19 2.16420 0.00000 0.00000 -0.00022 -0.00022 2.16398 A20 1.70426 0.00002 0.00000 0.00005 0.00005 1.70431 A21 2.13289 -0.00001 0.00000 0.00002 0.00002 2.13291 A22 1.97859 0.00000 0.00000 0.00014 0.00014 1.97873 A23 1.74790 0.00000 0.00000 0.00098 0.00098 1.74887 A24 2.11787 0.00000 0.00000 -0.00011 -0.00011 2.11776 A25 2.14322 0.00000 0.00000 -0.00008 -0.00008 2.14314 A26 1.96296 0.00000 0.00000 -0.00003 -0.00003 1.96293 A27 1.98682 0.00001 0.00000 0.00108 0.00108 1.98790 A28 2.11807 0.00002 0.00000 0.00065 0.00065 2.11871 A29 2.27718 0.00000 0.00000 -0.00046 -0.00046 2.27671 D1 -0.02361 0.00000 0.00000 0.00066 0.00066 -0.02295 D2 3.12924 0.00000 0.00000 0.00052 0.00052 3.12976 D3 3.12565 0.00000 0.00000 0.00082 0.00082 3.12647 D4 -0.00469 0.00000 0.00000 0.00068 0.00068 -0.00401 D5 -0.00127 0.00000 0.00000 -0.00102 -0.00102 -0.00229 D6 -3.13757 0.00000 0.00000 -0.00119 -0.00119 -3.13876 D7 3.13296 0.00000 0.00000 -0.00117 -0.00117 3.13179 D8 -0.00334 0.00000 0.00000 -0.00134 -0.00134 -0.00468 D9 0.03399 0.00000 0.00000 0.00083 0.00083 0.03482 D10 3.05291 0.00000 0.00000 0.00076 0.00076 3.05367 D11 -3.11839 0.00000 0.00000 0.00096 0.00096 -3.11742 D12 -0.09947 0.00000 0.00000 0.00090 0.00090 -0.09858 D13 -0.01992 -0.00001 0.00000 -0.00192 -0.00192 -0.02185 D14 2.99691 -0.00001 0.00000 -0.00193 -0.00193 2.99498 D15 -3.03816 0.00000 0.00000 -0.00186 -0.00186 -3.04001 D16 -0.02133 -0.00001 0.00000 -0.00186 -0.00186 -0.02319 D17 2.89176 0.00000 0.00000 0.00092 0.00092 2.89268 D18 -1.97954 -0.00001 0.00000 0.00021 0.00021 -1.97933 D19 -0.10966 0.00001 0.00000 0.00146 0.00146 -0.10820 D20 -0.37617 -0.00001 0.00000 0.00085 0.00085 -0.37532 D21 1.03572 -0.00001 0.00000 0.00014 0.00014 1.03586 D22 2.90560 0.00000 0.00000 0.00139 0.00139 2.90699 D23 -0.00354 0.00000 0.00000 0.00164 0.00164 -0.00191 D24 3.13941 0.00000 0.00000 0.00165 0.00165 3.14106 D25 -3.02186 0.00001 0.00000 0.00166 0.00166 -3.02020 D26 0.12110 0.00001 0.00000 0.00167 0.00167 0.12277 D27 -3.06054 0.00000 0.00000 -0.00024 -0.00024 -3.06078 D28 0.47117 0.00000 0.00000 0.00046 0.00046 0.47163 D29 -0.04726 0.00000 0.00000 -0.00025 -0.00025 -0.04750 D30 -2.79873 -0.00001 0.00000 0.00046 0.00046 -2.79828 D31 0.01482 0.00000 0.00000 -0.00017 -0.00017 0.01465 D32 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D33 -3.12819 0.00000 0.00000 -0.00019 -0.00019 -3.12838 D34 0.00790 0.00000 0.00000 -0.00001 -0.00001 0.00789 D35 -0.69749 -0.00001 0.00000 0.00149 0.00149 -0.69600 D36 -2.87517 -0.00001 0.00000 0.00117 0.00117 -2.87400 D37 2.34488 0.00000 0.00000 -0.00325 -0.00325 2.34163 D38 1.78197 -0.00001 0.00000 -0.00374 -0.00374 1.77823 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004775 0.001800 NO RMS Displacement 0.001524 0.001200 NO Predicted change in Energy=-9.325464D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.789533 0.038036 -0.787932 2 6 0 -1.988298 1.101151 -0.542930 3 6 0 -0.816235 0.994894 0.320491 4 6 0 -0.496674 -0.312197 0.887771 5 6 0 -1.391625 -1.422808 0.573432 6 6 0 -2.481370 -1.255209 -0.212569 7 1 0 0.784584 2.126432 1.250783 8 1 0 -3.671583 0.116789 -1.419700 9 1 0 -2.196776 2.080186 -0.975295 10 6 0 0.034613 2.056185 0.470458 11 6 0 0.676903 -0.534279 1.567620 12 1 0 -1.144695 -2.394187 1.000824 13 1 0 -3.153260 -2.083136 -0.439389 14 1 0 0.943999 -1.521741 1.922332 15 8 0 1.713129 1.203907 -0.466778 16 16 0 2.063647 -0.190948 -0.267623 17 8 0 1.861226 -1.324753 -1.108321 18 1 0 -0.068267 2.965135 -0.109801 19 1 0 1.211018 0.251544 2.088865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353594 0.000000 3 C 2.457251 1.459629 0.000000 4 C 2.861441 2.503877 1.460279 0.000000 5 C 2.437523 2.823588 2.498066 1.460549 0.000000 6 C 1.448616 2.429957 2.849524 2.457445 1.354042 7 H 4.614333 3.457959 2.169895 2.778545 4.218032 8 H 1.087817 2.138024 3.457216 3.948227 3.397226 9 H 2.134676 1.090373 2.182387 3.476329 3.913795 10 C 3.692191 2.455853 1.368493 2.462854 3.761403 11 C 4.229934 3.772578 2.474502 1.374335 2.461037 12 H 3.438146 3.913085 3.472263 2.183436 1.089595 13 H 2.180172 3.392277 3.938701 3.457604 2.136632 14 H 4.870081 4.642784 3.463780 2.146824 2.698974 15 O 4.662226 3.703635 2.657284 3.002766 4.197757 16 S 4.886359 4.261874 3.169514 2.811562 3.763477 17 O 4.856892 4.585141 3.819826 3.251053 3.663189 18 H 4.053770 2.710821 2.150920 3.452475 4.633802 19 H 4.932134 4.228924 2.790962 2.162555 3.445830 6 7 8 9 10 6 C 0.000000 7 H 4.923753 0.000000 8 H 2.180860 5.570240 0.000000 9 H 3.433308 3.721031 2.495492 0.000000 10 C 4.214502 1.084572 4.590190 2.658924 0.000000 11 C 3.696417 2.681672 5.315760 4.643261 2.885620 12 H 2.134548 4.921442 4.306867 5.003193 4.634422 13 H 1.090113 6.006976 2.463603 4.305265 5.303238 14 H 4.044997 3.712890 5.929381 5.588792 3.966922 15 O 4.868849 2.159459 5.575393 4.039035 2.102903 16 S 4.668283 3.051525 5.857888 4.879555 3.116303 17 O 4.434563 4.316852 5.725992 5.298933 4.154492 18 H 4.862605 1.811620 4.776274 2.462268 1.083270 19 H 4.604414 2.097482 6.013982 4.934174 2.694419 11 12 13 14 15 11 C 0.000000 12 H 2.664345 0.000000 13 H 4.593168 2.491044 0.000000 14 H 1.082701 2.443969 4.762397 0.000000 15 O 2.869465 4.823619 5.872575 3.705208 0.000000 16 S 2.325737 4.093493 5.552117 2.796520 1.451946 17 O 3.031193 3.824624 5.115436 3.172534 2.612975 18 H 3.951571 5.578039 5.925440 5.028548 2.530361 19 H 1.083740 3.705821 5.557852 1.800991 2.773161 16 17 18 19 16 S 0.000000 17 O 1.425926 0.000000 18 H 3.811931 4.808651 0.000000 19 H 2.544761 3.623463 3.719446 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 -2.777994 0.150098 -0.767516 2 6 0 -1.934573 1.174203 -0.499061 3 6 0 -0.762072 0.998625 0.352367 4 6 0 -0.489886 -0.335207 0.880781 5 6 0 -1.429233 -1.401192 0.542394 6 6 0 -2.516610 -1.169689 -0.230555 7 1 0 0.887311 2.041006 1.301801 8 1 0 -3.660308 0.280516 -1.390300 9 1 0 -2.107638 2.172283 -0.902541 10 6 0 0.130252 2.021654 0.525409 11 6 0 0.678472 -0.621393 1.545488 12 1 0 -1.217480 -2.392971 0.940830 13 1 0 -3.221544 -1.964377 -0.475269 14 1 0 0.909290 -1.627979 1.870678 15 8 0 1.768461 1.131786 -0.447529 16 16 0 2.065843 -0.280594 -0.289753 17 8 0 1.814257 -1.381745 -1.160060 18 1 0 0.059047 2.949794 -0.028631 19 1 0 1.245969 0.128312 2.084360 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575814 0.8107506 0.6889761 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0694619368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000107 -0.000023 0.000278 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540798498275E-02 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004226 0.000007376 -0.000006684 2 6 -0.000011180 0.000003386 -0.000000722 3 6 0.000012217 0.000040244 0.000006032 4 6 0.000053515 -0.000015509 -0.000008296 5 6 -0.000006294 -0.000006556 -0.000010235 6 6 0.000004708 -0.000006460 0.000006086 7 1 -0.000010023 0.000013611 -0.000002063 8 1 -0.000007458 0.000002786 0.000010481 9 1 0.000001743 -0.000000640 -0.000002711 10 6 -0.000010093 -0.000038800 0.000018632 11 6 -0.000002376 0.000008501 0.000032535 12 1 0.000001697 -0.000000946 -0.000001747 13 1 0.000002314 -0.000001164 -0.000004001 14 1 0.000007785 -0.000001108 -0.000015064 15 8 0.000021868 -0.000014400 -0.000026953 16 16 -0.000116616 0.000014766 0.000023536 17 8 0.000038245 0.000008839 -0.000013783 18 1 0.000027374 -0.000012251 -0.000020624 19 1 -0.000011652 -0.000001674 0.000015580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116616 RMS 0.000022409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108013 RMS 0.000025681 Search for a saddle point. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04357 0.00409 0.00631 0.00814 0.00968 Eigenvalues --- 0.01156 0.01824 0.02046 0.02254 0.02324 Eigenvalues --- 0.02453 0.02705 0.02840 0.03035 0.03096 Eigenvalues --- 0.03421 0.05402 0.06933 0.08093 0.08531 Eigenvalues --- 0.09253 0.10365 0.10778 0.10934 0.11141 Eigenvalues --- 0.11253 0.13036 0.14695 0.14832 0.16473 Eigenvalues --- 0.17968 0.23075 0.25923 0.26229 0.26522 Eigenvalues --- 0.26789 0.27347 0.27478 0.27800 0.28013 Eigenvalues --- 0.33109 0.39549 0.40856 0.44603 0.45162 Eigenvalues --- 0.49927 0.59826 0.65217 0.70501 0.71420 Eigenvalues --- 0.83206 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D17 D30 1 -0.71501 0.30931 -0.28779 -0.25249 0.24123 R14 R19 A29 D29 R9 1 -0.17557 0.14468 -0.13591 -0.11953 0.11851 RFO step: Lambda0=1.342043092D-08 Lambda=-5.47100011D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116767 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55792 0.00000 0.00000 -0.00003 -0.00003 2.55789 R2 2.73749 0.00001 0.00000 0.00004 0.00004 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75830 0.00000 0.00000 0.00005 0.00005 2.75835 R5 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75953 0.00003 0.00000 0.00011 0.00011 2.75963 R7 2.58608 -0.00005 0.00000 -0.00010 -0.00010 2.58598 R8 2.76004 0.00001 0.00000 0.00007 0.00007 2.76011 R9 2.59712 0.00001 0.00000 -0.00011 -0.00011 2.59701 R10 2.55877 0.00000 0.00000 -0.00004 -0.00004 2.55873 R11 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04954 -0.00003 0.00000 -0.00007 -0.00007 2.04948 R14 4.08079 0.00003 0.00000 0.00075 0.00075 4.08153 R15 3.97391 -0.00006 0.00000 0.00016 0.00016 3.97407 R16 2.04708 0.00000 0.00000 0.00002 0.00002 2.04710 R17 2.04601 0.00000 0.00000 0.00001 0.00001 2.04601 R18 2.04797 0.00000 0.00000 -0.00003 -0.00003 2.04794 R19 2.74378 -0.00004 0.00000 -0.00023 -0.00023 2.74355 R20 2.69461 0.00000 0.00000 -0.00010 -0.00010 2.69451 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12730 0.00000 0.00000 0.00002 0.00002 2.12732 A3 2.05759 0.00000 0.00000 -0.00002 -0.00002 2.05757 A4 2.12375 -0.00001 0.00000 0.00001 0.00001 2.12377 A5 2.11795 0.00001 0.00000 0.00001 0.00001 2.11796 A6 2.04144 0.00001 0.00000 -0.00002 -0.00002 2.04141 A7 2.06086 0.00002 0.00000 0.00001 0.00001 2.06087 A8 2.10321 0.00003 0.00000 -0.00003 -0.00003 2.10318 A9 2.11243 -0.00005 0.00000 0.00001 0.00001 2.11243 A10 2.05210 -0.00002 0.00000 -0.00006 -0.00006 2.05205 A11 2.12196 0.00001 0.00000 0.00011 0.00011 2.12207 A12 2.10230 0.00001 0.00000 -0.00005 -0.00005 2.10225 A13 2.12229 0.00000 0.00000 0.00004 0.00004 2.12232 A14 2.04274 0.00000 0.00000 -0.00003 -0.00003 2.04271 A15 2.11815 0.00000 0.00000 -0.00001 -0.00001 2.11815 A16 2.10862 0.00001 0.00000 0.00001 0.00001 2.10862 A17 2.05361 0.00000 0.00000 -0.00002 -0.00002 2.05359 A18 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A19 2.16398 0.00000 0.00000 0.00018 0.00018 2.16415 A20 1.70431 -0.00011 0.00000 -0.00004 -0.00004 1.70427 A21 2.13291 0.00004 0.00000 0.00003 0.00003 2.13293 A22 1.97873 -0.00003 0.00000 -0.00015 -0.00015 1.97859 A23 1.74887 0.00002 0.00000 -0.00069 -0.00069 1.74819 A24 2.11776 0.00000 0.00000 0.00009 0.00009 2.11786 A25 2.14314 0.00000 0.00000 0.00005 0.00005 2.14319 A26 1.96293 0.00000 0.00000 0.00005 0.00005 1.96299 A27 1.98790 -0.00004 0.00000 -0.00096 -0.00096 1.98694 A28 2.11871 -0.00009 0.00000 -0.00060 -0.00060 2.11811 A29 2.27671 0.00001 0.00000 0.00042 0.00042 2.27713 D1 -0.02295 -0.00001 0.00000 -0.00037 -0.00037 -0.02332 D2 3.12976 -0.00001 0.00000 -0.00032 -0.00032 3.12944 D3 3.12647 -0.00001 0.00000 -0.00050 -0.00050 3.12597 D4 -0.00401 -0.00001 0.00000 -0.00045 -0.00045 -0.00446 D5 -0.00229 0.00001 0.00000 0.00068 0.00068 -0.00161 D6 -3.13876 0.00001 0.00000 0.00073 0.00073 -3.13802 D7 3.13179 0.00001 0.00000 0.00079 0.00079 3.13258 D8 -0.00468 0.00000 0.00000 0.00085 0.00085 -0.00383 D9 0.03482 0.00000 0.00000 -0.00065 -0.00065 0.03417 D10 3.05367 -0.00002 0.00000 -0.00078 -0.00078 3.05289 D11 -3.11742 0.00000 0.00000 -0.00069 -0.00069 -3.11812 D12 -0.09858 -0.00002 0.00000 -0.00082 -0.00082 -0.09940 D13 -0.02185 0.00001 0.00000 0.00134 0.00134 -0.02050 D14 2.99498 0.00002 0.00000 0.00141 0.00141 2.99639 D15 -3.04001 0.00002 0.00000 0.00148 0.00148 -3.03854 D16 -0.02319 0.00003 0.00000 0.00155 0.00155 -0.02164 D17 2.89268 0.00002 0.00000 -0.00039 -0.00039 2.89229 D18 -1.97933 0.00001 0.00000 -0.00002 -0.00002 -1.97935 D19 -0.10820 -0.00003 0.00000 -0.00088 -0.00088 -0.10908 D20 -0.37532 0.00001 0.00000 -0.00052 -0.00052 -0.37584 D21 1.03586 0.00000 0.00000 -0.00015 -0.00015 1.03570 D22 2.90699 -0.00004 0.00000 -0.00102 -0.00102 2.90597 D23 -0.00191 -0.00001 0.00000 -0.00109 -0.00109 -0.00300 D24 3.14106 0.00000 0.00000 -0.00101 -0.00101 3.14006 D25 -3.02020 -0.00002 0.00000 -0.00117 -0.00117 -3.02138 D26 0.12277 -0.00001 0.00000 -0.00109 -0.00109 0.12168 D27 -3.06078 0.00001 0.00000 0.00027 0.00027 -3.06052 D28 0.47163 0.00001 0.00000 -0.00036 -0.00036 0.47127 D29 -0.04750 0.00002 0.00000 0.00034 0.00034 -0.04716 D30 -2.79828 0.00002 0.00000 -0.00029 -0.00029 -2.79856 D31 0.01465 0.00000 0.00000 0.00009 0.00009 0.01473 D32 -3.13227 0.00000 0.00000 0.00002 0.00002 -3.13224 D33 -3.12838 -0.00001 0.00000 0.00000 0.00000 -3.12838 D34 0.00789 0.00000 0.00000 -0.00006 -0.00006 0.00782 D35 -0.69600 0.00006 0.00000 -0.00125 -0.00125 -0.69725 D36 -2.87400 0.00005 0.00000 -0.00106 -0.00106 -2.87507 D37 2.34163 0.00004 0.00000 0.00291 0.00291 2.34453 D38 1.77823 0.00005 0.00000 0.00335 0.00335 1.78157 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003663 0.001800 NO RMS Displacement 0.001168 0.001200 YES Predicted change in Energy=-2.668398D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.789999 0.038390 -0.787336 2 6 0 -1.988858 1.101530 -0.542216 3 6 0 -0.816328 0.995097 0.320594 4 6 0 -0.496672 -0.312069 0.887792 5 6 0 -1.391095 -1.422897 0.572542 6 6 0 -2.481049 -1.255199 -0.213115 7 1 0 0.785038 2.126702 1.249913 8 1 0 -3.672629 0.117367 -1.418267 9 1 0 -2.197749 2.080747 -0.973967 10 6 0 0.034818 2.056175 0.469903 11 6 0 0.676406 -0.534018 1.568428 12 1 0 -1.143591 -2.394518 0.999065 13 1 0 -3.152523 -2.083288 -0.440574 14 1 0 0.943716 -1.521525 1.922864 15 8 0 1.712650 1.203233 -0.468140 16 16 0 2.063066 -0.191264 -0.267188 17 8 0 1.863165 -1.326037 -1.107097 18 1 0 -0.067669 2.964760 -0.111013 19 1 0 1.210106 0.251815 2.090049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353579 0.000000 3 C 2.457269 1.459656 0.000000 4 C 2.861508 2.503958 1.460335 0.000000 5 C 2.437531 2.823603 2.498105 1.460587 0.000000 6 C 1.448639 2.429965 2.849557 2.457488 1.354023 7 H 4.614360 3.457919 2.169916 2.778762 4.218298 8 H 1.087818 2.138019 3.457239 3.948295 3.397224 9 H 2.134669 1.090372 2.182395 3.476403 3.913808 10 C 3.692112 2.455808 1.368440 2.462863 3.761343 11 C 4.230040 3.772727 2.474578 1.374277 2.460987 12 H 3.438158 3.913103 3.472307 2.183455 1.089600 13 H 2.180181 3.392273 3.938736 3.457647 2.136621 14 H 4.870230 4.642954 3.463872 2.146828 2.698970 15 O 4.661822 3.703646 2.657283 3.002631 4.196761 16 S 4.886260 4.262047 3.169205 2.810842 3.762087 17 O 4.859613 4.588055 3.821734 3.252159 3.663437 18 H 4.053656 2.710817 2.150894 3.452429 4.633598 19 H 4.932113 4.228972 2.791035 2.162517 3.445829 6 7 8 9 10 6 C 0.000000 7 H 4.923924 0.000000 8 H 2.180870 5.570225 0.000000 9 H 3.433321 3.720856 2.495503 0.000000 10 C 4.214415 1.084537 4.590133 2.658894 0.000000 11 C 3.696420 2.681918 5.315897 4.643440 2.885739 12 H 2.134531 4.921784 4.306866 5.003209 4.634363 13 H 1.090113 6.007175 2.463591 4.305263 5.303137 14 H 4.045040 3.713166 5.929567 5.588988 3.967005 15 O 4.867858 2.159853 5.575220 4.039445 2.102988 16 S 4.667319 3.050889 5.858194 4.880176 3.115779 17 O 4.435811 4.317320 5.729333 5.302351 4.155615 18 H 4.862395 1.811510 4.776222 2.462399 1.083279 19 H 4.604377 2.098026 6.013939 4.934234 2.694790 11 12 13 14 15 11 C 0.000000 12 H 2.664211 0.000000 13 H 4.593150 2.491030 0.000000 14 H 1.082704 2.443843 4.762414 0.000000 15 O 2.870444 4.822303 5.871276 3.705734 0.000000 16 S 2.325897 4.091500 5.550873 2.796224 1.451825 17 O 3.032181 3.823369 5.116132 3.172422 2.613068 18 H 3.951660 5.577790 5.925177 5.028549 2.529833 19 H 1.083724 3.705835 5.557814 1.801014 2.775262 16 17 18 19 16 S 0.000000 17 O 1.425873 0.000000 18 H 3.811157 4.809495 0.000000 19 H 2.545669 3.624616 3.719873 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 -2.778500 0.149125 -0.766990 2 6 0 -1.935709 1.173700 -0.498430 3 6 0 -0.762661 0.998576 0.352385 4 6 0 -0.489685 -0.335180 0.880737 5 6 0 -1.427959 -1.401874 0.541444 6 6 0 -2.515659 -1.170859 -0.231161 7 1 0 0.886716 2.041910 1.300829 8 1 0 -3.661446 0.279292 -1.388930 9 1 0 -2.109698 2.171864 -0.901304 10 6 0 0.129410 2.021869 0.524745 11 6 0 0.678332 -0.620613 1.546245 12 1 0 -1.215129 -2.393775 0.939018 13 1 0 -3.219771 -1.966080 -0.476511 14 1 0 0.909887 -1.627118 1.871174 15 8 0 1.767375 1.132228 -0.448995 16 16 0 2.065420 -0.279681 -0.289388 17 8 0 1.816898 -1.382063 -1.158932 18 1 0 0.058096 2.949602 -0.029980 19 1 0 1.245023 0.129413 2.085485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574809 0.8107714 0.6889017 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0631705654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000101 0.000033 -0.000240 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825040798E-02 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000003 -0.000001295 -0.000000276 2 6 0.000001022 -0.000000197 0.000000549 3 6 -0.000003783 -0.000003266 0.000002294 4 6 -0.000005247 0.000001239 -0.000005587 5 6 0.000001587 0.000000417 0.000000353 6 6 -0.000001267 0.000000868 -0.000000668 7 1 -0.000000019 0.000000711 0.000001643 8 1 -0.000000802 0.000000221 0.000001103 9 1 0.000000006 0.000000081 0.000000116 10 6 0.000002808 0.000004337 -0.000001256 11 6 0.000001713 -0.000000425 0.000003675 12 1 -0.000000001 0.000000127 0.000000273 13 1 0.000000422 -0.000000128 -0.000000771 14 1 0.000000817 -0.000000677 -0.000001028 15 8 -0.000004047 0.000002834 0.000002048 16 16 0.000006342 -0.000003965 -0.000000869 17 8 -0.000001118 -0.000000668 0.000000981 18 1 0.000000600 -0.000000642 -0.000001500 19 1 0.000000970 0.000000427 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006342 RMS 0.000002076 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 0.000005725 RMS 0.000001614 Search for a saddle point. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04417 0.00422 0.00670 0.00802 0.00980 Eigenvalues --- 0.01150 0.01820 0.02047 0.02252 0.02322 Eigenvalues --- 0.02449 0.02634 0.02839 0.03041 0.03133 Eigenvalues --- 0.03419 0.05496 0.06933 0.08080 0.08557 Eigenvalues --- 0.09270 0.10364 0.10778 0.10934 0.11141 Eigenvalues --- 0.11252 0.13162 0.14695 0.14831 0.16475 Eigenvalues --- 0.18115 0.23077 0.25942 0.26229 0.26517 Eigenvalues --- 0.26793 0.27344 0.27479 0.27798 0.28013 Eigenvalues --- 0.32819 0.39554 0.40859 0.44608 0.45050 Eigenvalues --- 0.49951 0.59875 0.65217 0.70502 0.71418 Eigenvalues --- 0.83242 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D30 D17 1 -0.71189 0.31610 -0.28020 0.24883 -0.24292 R14 R19 A29 R9 D29 1 -0.18591 0.14616 -0.13777 0.12108 -0.12101 RFO step: Lambda0=8.307275354D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015783 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75963 0.00000 0.00000 0.00000 0.00000 2.75963 R7 2.58598 0.00000 0.00000 0.00000 0.00000 2.58598 R8 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R9 2.59701 0.00000 0.00000 0.00000 0.00000 2.59701 R10 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R14 4.08153 0.00000 0.00000 0.00004 0.00004 4.08157 R15 3.97407 0.00000 0.00000 0.00002 0.00002 3.97409 R16 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R17 2.04601 0.00000 0.00000 0.00000 0.00000 2.04602 R18 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R19 2.74355 0.00001 0.00000 0.00000 0.00000 2.74355 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A4 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A5 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A8 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A9 2.11243 0.00000 0.00000 0.00000 0.00000 2.11244 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.12207 0.00000 0.00000 0.00001 0.00001 2.12208 A12 2.10225 0.00000 0.00000 -0.00001 -0.00001 2.10224 A13 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.16415 0.00000 0.00000 0.00000 0.00000 2.16415 A20 1.70427 0.00000 0.00000 0.00000 0.00000 1.70427 A21 2.13293 0.00000 0.00000 -0.00001 -0.00001 2.13292 A22 1.97859 0.00000 0.00000 0.00001 0.00001 1.97860 A23 1.74819 0.00000 0.00000 -0.00001 -0.00001 1.74817 A24 2.11786 0.00000 0.00000 0.00001 0.00001 2.11786 A25 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A26 1.96299 0.00000 0.00000 0.00002 0.00002 1.96300 A27 1.98694 0.00000 0.00000 0.00000 0.00000 1.98694 A28 2.11811 0.00001 0.00000 0.00009 0.00009 2.11820 A29 2.27713 0.00000 0.00000 0.00002 0.00002 2.27715 D1 -0.02332 0.00000 0.00000 -0.00005 -0.00005 -0.02337 D2 3.12944 0.00000 0.00000 -0.00002 -0.00002 3.12941 D3 3.12597 0.00000 0.00000 -0.00008 -0.00008 3.12589 D4 -0.00446 0.00000 0.00000 -0.00005 -0.00005 -0.00451 D5 -0.00161 0.00000 0.00000 0.00011 0.00011 -0.00151 D6 -3.13802 0.00000 0.00000 0.00012 0.00012 -3.13790 D7 3.13258 0.00000 0.00000 0.00013 0.00013 3.13271 D8 -0.00383 0.00000 0.00000 0.00015 0.00015 -0.00368 D9 0.03417 0.00000 0.00000 -0.00008 -0.00008 0.03409 D10 3.05289 0.00000 0.00000 -0.00008 -0.00008 3.05281 D11 -3.11812 0.00000 0.00000 -0.00011 -0.00011 -3.11822 D12 -0.09940 0.00000 0.00000 -0.00010 -0.00010 -0.09950 D13 -0.02050 0.00000 0.00000 0.00016 0.00016 -0.02035 D14 2.99639 0.00000 0.00000 0.00016 0.00016 2.99655 D15 -3.03854 0.00000 0.00000 0.00015 0.00015 -3.03838 D16 -0.02164 0.00000 0.00000 0.00016 0.00016 -0.02149 D17 2.89229 0.00000 0.00000 -0.00010 -0.00010 2.89219 D18 -1.97935 0.00000 0.00000 -0.00009 -0.00009 -1.97944 D19 -0.10908 0.00000 0.00000 -0.00011 -0.00011 -0.10920 D20 -0.37584 0.00000 0.00000 -0.00010 -0.00010 -0.37594 D21 1.03570 0.00000 0.00000 -0.00009 -0.00009 1.03562 D22 2.90597 0.00000 0.00000 -0.00011 -0.00011 2.90586 D23 -0.00300 0.00000 0.00000 -0.00011 -0.00011 -0.00311 D24 3.14006 0.00000 0.00000 -0.00012 -0.00012 3.13994 D25 -3.02138 0.00000 0.00000 -0.00012 -0.00012 -3.02149 D26 0.12168 0.00000 0.00000 -0.00013 -0.00013 0.12155 D27 -3.06052 0.00000 0.00000 -0.00002 -0.00002 -3.06054 D28 0.47127 0.00000 0.00000 -0.00010 -0.00010 0.47117 D29 -0.04716 0.00000 0.00000 -0.00001 -0.00001 -0.04718 D30 -2.79856 0.00000 0.00000 -0.00009 -0.00009 -2.79866 D31 0.01473 0.00000 0.00000 -0.00002 -0.00002 0.01472 D32 -3.13224 0.00000 0.00000 -0.00004 -0.00004 -3.13228 D33 -3.12838 0.00000 0.00000 -0.00001 -0.00001 -3.12839 D34 0.00782 0.00000 0.00000 -0.00003 -0.00003 0.00779 D35 -0.69725 0.00000 0.00000 -0.00016 -0.00016 -0.69741 D36 -2.87507 0.00000 0.00000 -0.00015 -0.00015 -2.87522 D37 2.34453 0.00000 0.00000 0.00001 0.00001 2.34455 D38 1.78157 0.00000 0.00000 0.00003 0.00003 1.78160 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000554 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-1.661018D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0845 -DE/DX = 0.0 ! ! R14 R(7,15) 2.1599 -DE/DX = 0.0 ! ! R15 R(10,15) 2.103 -DE/DX = 0.0 ! ! R16 R(10,18) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0827 -DE/DX = 0.0 ! ! R18 R(11,19) 1.0837 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2222 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8865 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.89 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6828 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3501 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9642 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0791 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.5034 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0335 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5737 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5856 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4502 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6002 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0389 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3608 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8152 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6621 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.522 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.9969 -DE/DX = 0.0 ! ! A20 A(3,10,15) 97.6477 -DE/DX = 0.0 ! ! A21 A(3,10,18) 122.208 -DE/DX = 0.0 ! ! A22 A(7,10,18) 113.3647 -DE/DX = 0.0 ! ! A23 A(15,10,18) 100.1638 -DE/DX = 0.0 ! ! A24 A(4,11,14) 121.3442 -DE/DX = 0.0 ! ! A25 A(4,11,19) 122.7957 -DE/DX = 0.0 ! ! A26 A(14,11,19) 112.4709 -DE/DX = 0.0 ! ! A27 A(7,15,16) 113.8434 -DE/DX = 0.0 ! ! A28 A(10,15,16) 121.359 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.4699 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.336 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.3035 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.1051 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.2554 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0925 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7955 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4837 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2193 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9578 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.9176 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.6549 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -5.6951 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1747 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 171.6806 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -174.0955 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2402 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 165.7161 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -113.4082 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -6.2501 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -21.5342 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 59.3415 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 166.4997 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1717 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.9121 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.1121 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 6.9717 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -175.3546 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 27.0017 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -2.7022 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -160.3459 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.8442 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.4644 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.2432 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.4482 -DE/DX = 0.0 ! ! D35 D(3,10,15,16) -39.9495 -DE/DX = 0.0 ! ! D36 D(18,10,15,16) -164.7293 -DE/DX = 0.0 ! ! D37 D(7,15,16,17) 134.3319 -DE/DX = 0.0 ! ! D38 D(10,15,16,17) 102.0766 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.789999 0.038390 -0.787336 2 6 0 -1.988858 1.101530 -0.542216 3 6 0 -0.816328 0.995097 0.320594 4 6 0 -0.496672 -0.312069 0.887792 5 6 0 -1.391095 -1.422897 0.572542 6 6 0 -2.481049 -1.255199 -0.213115 7 1 0 0.785038 2.126702 1.249913 8 1 0 -3.672629 0.117367 -1.418267 9 1 0 -2.197749 2.080747 -0.973967 10 6 0 0.034818 2.056175 0.469903 11 6 0 0.676406 -0.534018 1.568428 12 1 0 -1.143591 -2.394518 0.999065 13 1 0 -3.152523 -2.083288 -0.440574 14 1 0 0.943716 -1.521525 1.922864 15 8 0 1.712650 1.203233 -0.468140 16 16 0 2.063066 -0.191264 -0.267188 17 8 0 1.863165 -1.326037 -1.107097 18 1 0 -0.067669 2.964760 -0.111013 19 1 0 1.210106 0.251815 2.090049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353579 0.000000 3 C 2.457269 1.459656 0.000000 4 C 2.861508 2.503958 1.460335 0.000000 5 C 2.437531 2.823603 2.498105 1.460587 0.000000 6 C 1.448639 2.429965 2.849557 2.457488 1.354023 7 H 4.614360 3.457919 2.169916 2.778762 4.218298 8 H 1.087818 2.138019 3.457239 3.948295 3.397224 9 H 2.134669 1.090372 2.182395 3.476403 3.913808 10 C 3.692112 2.455808 1.368440 2.462863 3.761343 11 C 4.230040 3.772727 2.474578 1.374277 2.460987 12 H 3.438158 3.913103 3.472307 2.183455 1.089600 13 H 2.180181 3.392273 3.938736 3.457647 2.136621 14 H 4.870230 4.642954 3.463872 2.146828 2.698970 15 O 4.661822 3.703646 2.657283 3.002631 4.196761 16 S 4.886260 4.262047 3.169205 2.810842 3.762087 17 O 4.859613 4.588055 3.821734 3.252159 3.663437 18 H 4.053656 2.710817 2.150894 3.452429 4.633598 19 H 4.932113 4.228972 2.791035 2.162517 3.445829 6 7 8 9 10 6 C 0.000000 7 H 4.923924 0.000000 8 H 2.180870 5.570225 0.000000 9 H 3.433321 3.720856 2.495503 0.000000 10 C 4.214415 1.084537 4.590133 2.658894 0.000000 11 C 3.696420 2.681918 5.315897 4.643440 2.885739 12 H 2.134531 4.921784 4.306866 5.003209 4.634363 13 H 1.090113 6.007175 2.463591 4.305263 5.303137 14 H 4.045040 3.713166 5.929567 5.588988 3.967005 15 O 4.867858 2.159853 5.575220 4.039445 2.102988 16 S 4.667319 3.050889 5.858194 4.880176 3.115779 17 O 4.435811 4.317320 5.729333 5.302351 4.155615 18 H 4.862395 1.811510 4.776222 2.462399 1.083279 19 H 4.604377 2.098026 6.013939 4.934234 2.694790 11 12 13 14 15 11 C 0.000000 12 H 2.664211 0.000000 13 H 4.593150 2.491030 0.000000 14 H 1.082704 2.443843 4.762414 0.000000 15 O 2.870444 4.822303 5.871276 3.705734 0.000000 16 S 2.325897 4.091500 5.550873 2.796224 1.451825 17 O 3.032181 3.823369 5.116132 3.172422 2.613068 18 H 3.951660 5.577790 5.925177 5.028549 2.529833 19 H 1.083724 3.705835 5.557814 1.801014 2.775262 16 17 18 19 16 S 0.000000 17 O 1.425873 0.000000 18 H 3.811157 4.809495 0.000000 19 H 2.545669 3.624616 3.719873 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 -2.778500 0.149125 -0.766990 2 6 0 -1.935709 1.173700 -0.498430 3 6 0 -0.762661 0.998576 0.352385 4 6 0 -0.489685 -0.335180 0.880737 5 6 0 -1.427959 -1.401874 0.541444 6 6 0 -2.515659 -1.170859 -0.231161 7 1 0 0.886716 2.041910 1.300829 8 1 0 -3.661446 0.279292 -1.388930 9 1 0 -2.109698 2.171864 -0.901304 10 6 0 0.129410 2.021869 0.524745 11 6 0 0.678332 -0.620613 1.546245 12 1 0 -1.215129 -2.393775 0.939018 13 1 0 -3.219771 -1.966080 -0.476511 14 1 0 0.909887 -1.627118 1.871174 15 8 0 1.767375 1.132228 -0.448995 16 16 0 2.065420 -0.279681 -0.289388 17 8 0 1.816898 -1.382063 -1.158932 18 1 0 0.058096 2.949602 -0.029980 19 1 0 1.245023 0.129413 2.085485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574809 0.8107714 0.6889017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209052 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079281 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141900 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808452 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243018 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058295 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848861 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846397 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856481 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101516 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529612 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838217 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857453 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826409 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645446 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808463 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621896 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852580 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826672 Mulliken charges: 1 1 C -0.209052 2 C -0.079281 3 C -0.141900 4 C 0.191548 5 C -0.243018 6 C -0.058295 7 H 0.151139 8 H 0.153603 9 H 0.143519 10 C -0.101516 11 C -0.529612 12 H 0.161783 13 H 0.142547 14 H 0.173591 15 O -0.645446 16 S 1.191537 17 O -0.621896 18 H 0.147420 19 H 0.173328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055449 2 C 0.064238 3 C -0.141900 4 C 0.191548 5 C -0.081235 6 C 0.084252 10 C 0.197043 11 C -0.182693 15 O -0.645446 16 S 1.191537 17 O -0.621896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3977 Z= 2.4959 Tot= 2.8932 N-N= 3.410631705654D+02 E-N=-6.107064582397D+02 KE=-3.438854026284D+01 1|1| IMPERIAL COLLEGE-CHWS-109|FTS|RPM6|ZDO|C8H8O2S1|MDE14|09-Dec-2016 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-2.789998582,0.0383904475,-0.78 73363847|C,-1.9888579342,1.1015298566,-0.5422160494|C,-0.8163284457,0. 9950973251,0.3205944545|C,-0.4966716142,-0.3120692183,0.8877922371|C,- 1.3910948966,-1.4228965159,0.5725415884|C,-2.4810493342,-1.2551990765, -0.2131147551|H,0.7850379721,2.1267019736,1.2499131528|H,-3.6726292215 ,0.117367239,-1.4182668088|H,-2.1977493397,2.080747021,-0.9739665836|C ,0.0348175136,2.0561749971,0.4699030778|C,0.676405998,-0.5340178114,1. 5684282525|H,-1.1435908157,-2.3945176805,0.9990651486|H,-3.1525232004, -2.0832881124,-0.4405735933|H,0.9437158069,-1.5215246649,1.9228640066| O,1.7126498157,1.2032325951,-0.4681401722|S,2.063066492,-0.1912641368, -0.2671884705|O,1.8631647056,-1.3260366519,-1.1070965932|H,-0.06766928 77,2.9647599815,-0.1110127171|H,1.2101063681,0.2518154321,2.0900492096 ||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=8.496e-009|RMS F=2.076e-006|Dipole=-0.1986972,0.5699633,0.9650702|PG=C01 [X(C8H8O2S1) ]||@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 16:50:30 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_tsberny_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.789998582,0.0383904475,-0.7873363847 C,0,-1.9888579342,1.1015298566,-0.5422160494 C,0,-0.8163284457,0.9950973251,0.3205944545 C,0,-0.4966716142,-0.3120692183,0.8877922371 C,0,-1.3910948966,-1.4228965159,0.5725415884 C,0,-2.4810493342,-1.2551990765,-0.2131147551 H,0,0.7850379721,2.1267019736,1.2499131528 H,0,-3.6726292215,0.117367239,-1.4182668088 H,0,-2.1977493397,2.080747021,-0.9739665836 C,0,0.0348175136,2.0561749971,0.4699030778 C,0,0.676405998,-0.5340178114,1.5684282525 H,0,-1.1435908157,-2.3945176805,0.9990651486 H,0,-3.1525232004,-2.0832881124,-0.4405735933 H,0,0.9437158069,-1.5215246649,1.9228640066 O,0,1.7126498157,1.2032325951,-0.4681401722 S,0,2.063066492,-0.1912641368,-0.2671884705 O,0,1.8631647056,-1.3260366519,-1.1070965932 H,0,-0.0676692877,2.9647599815,-0.1110127171 H,0,1.2101063681,0.2518154321,2.0900492096 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4597 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3684 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.354 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0845 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.1599 calculate D2E/DX2 analytically ! ! R15 R(10,15) 2.103 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0827 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.0837 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2222 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8865 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.89 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6828 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3501 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9642 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0791 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.5034 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.0335 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5737 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.5856 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4502 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6002 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0389 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3608 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8152 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6621 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.522 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.9969 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 97.6477 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 122.208 calculate D2E/DX2 analytically ! ! A22 A(7,10,18) 113.3647 calculate D2E/DX2 analytically ! ! A23 A(15,10,18) 100.1638 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 121.3442 calculate D2E/DX2 analytically ! ! A25 A(4,11,19) 122.7957 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 112.4709 calculate D2E/DX2 analytically ! ! A27 A(7,15,16) 113.8434 calculate D2E/DX2 analytically ! ! A28 A(10,15,16) 121.359 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 130.4699 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.336 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.3035 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.1051 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.2554 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0925 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7955 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.4837 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2193 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.9578 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.9176 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.6549 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -5.6951 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1747 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 171.6806 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -174.0955 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.2402 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 165.7161 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -113.4082 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -6.2501 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -21.5342 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 59.3415 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 166.4997 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.1717 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.9121 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.1121 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 6.9717 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -175.3546 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 27.0017 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -2.7022 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -160.3459 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.8442 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.4644 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.2432 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.4482 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,16) -39.9495 calculate D2E/DX2 analytically ! ! D36 D(18,10,15,16) -164.7293 calculate D2E/DX2 analytically ! ! D37 D(7,15,16,17) 134.3319 calculate D2E/DX2 analytically ! ! D38 D(10,15,16,17) 102.0766 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 -2.789999 0.038390 -0.787336 2 6 0 -1.988858 1.101530 -0.542216 3 6 0 -0.816328 0.995097 0.320594 4 6 0 -0.496672 -0.312069 0.887792 5 6 0 -1.391095 -1.422897 0.572542 6 6 0 -2.481049 -1.255199 -0.213115 7 1 0 0.785038 2.126702 1.249913 8 1 0 -3.672629 0.117367 -1.418267 9 1 0 -2.197749 2.080747 -0.973967 10 6 0 0.034818 2.056175 0.469903 11 6 0 0.676406 -0.534018 1.568428 12 1 0 -1.143591 -2.394518 0.999065 13 1 0 -3.152523 -2.083288 -0.440574 14 1 0 0.943716 -1.521525 1.922864 15 8 0 1.712650 1.203233 -0.468140 16 16 0 2.063066 -0.191264 -0.267188 17 8 0 1.863165 -1.326037 -1.107097 18 1 0 -0.067669 2.964760 -0.111013 19 1 0 1.210106 0.251815 2.090049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353579 0.000000 3 C 2.457269 1.459656 0.000000 4 C 2.861508 2.503958 1.460335 0.000000 5 C 2.437531 2.823603 2.498105 1.460587 0.000000 6 C 1.448639 2.429965 2.849557 2.457488 1.354023 7 H 4.614360 3.457919 2.169916 2.778762 4.218298 8 H 1.087818 2.138019 3.457239 3.948295 3.397224 9 H 2.134669 1.090372 2.182395 3.476403 3.913808 10 C 3.692112 2.455808 1.368440 2.462863 3.761343 11 C 4.230040 3.772727 2.474578 1.374277 2.460987 12 H 3.438158 3.913103 3.472307 2.183455 1.089600 13 H 2.180181 3.392273 3.938736 3.457647 2.136621 14 H 4.870230 4.642954 3.463872 2.146828 2.698970 15 O 4.661822 3.703646 2.657283 3.002631 4.196761 16 S 4.886260 4.262047 3.169205 2.810842 3.762087 17 O 4.859613 4.588055 3.821734 3.252159 3.663437 18 H 4.053656 2.710817 2.150894 3.452429 4.633598 19 H 4.932113 4.228972 2.791035 2.162517 3.445829 6 7 8 9 10 6 C 0.000000 7 H 4.923924 0.000000 8 H 2.180870 5.570225 0.000000 9 H 3.433321 3.720856 2.495503 0.000000 10 C 4.214415 1.084537 4.590133 2.658894 0.000000 11 C 3.696420 2.681918 5.315897 4.643440 2.885739 12 H 2.134531 4.921784 4.306866 5.003209 4.634363 13 H 1.090113 6.007175 2.463591 4.305263 5.303137 14 H 4.045040 3.713166 5.929567 5.588988 3.967005 15 O 4.867858 2.159853 5.575220 4.039445 2.102988 16 S 4.667319 3.050889 5.858194 4.880176 3.115779 17 O 4.435811 4.317320 5.729333 5.302351 4.155615 18 H 4.862395 1.811510 4.776222 2.462399 1.083279 19 H 4.604377 2.098026 6.013939 4.934234 2.694790 11 12 13 14 15 11 C 0.000000 12 H 2.664211 0.000000 13 H 4.593150 2.491030 0.000000 14 H 1.082704 2.443843 4.762414 0.000000 15 O 2.870444 4.822303 5.871276 3.705734 0.000000 16 S 2.325897 4.091500 5.550873 2.796224 1.451825 17 O 3.032181 3.823369 5.116132 3.172422 2.613068 18 H 3.951660 5.577790 5.925177 5.028549 2.529833 19 H 1.083724 3.705835 5.557814 1.801014 2.775262 16 17 18 19 16 S 0.000000 17 O 1.425873 0.000000 18 H 3.811157 4.809495 0.000000 19 H 2.545669 3.624616 3.719873 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 -2.778500 0.149125 -0.766990 2 6 0 -1.935709 1.173700 -0.498430 3 6 0 -0.762661 0.998576 0.352385 4 6 0 -0.489685 -0.335180 0.880737 5 6 0 -1.427959 -1.401874 0.541444 6 6 0 -2.515659 -1.170859 -0.231161 7 1 0 0.886716 2.041910 1.300829 8 1 0 -3.661446 0.279292 -1.388930 9 1 0 -2.109698 2.171864 -0.901304 10 6 0 0.129410 2.021869 0.524745 11 6 0 0.678332 -0.620613 1.546245 12 1 0 -1.215129 -2.393775 0.939018 13 1 0 -3.219771 -1.966080 -0.476511 14 1 0 0.909887 -1.627118 1.871174 15 8 0 1.767375 1.132228 -0.448995 16 16 0 2.065420 -0.279681 -0.289388 17 8 0 1.816898 -1.382063 -1.158932 18 1 0 0.058096 2.949602 -0.029980 19 1 0 1.245023 0.129413 2.085485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574809 0.8107714 0.6889017 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0631705654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825041185E-02 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209052 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079281 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141900 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808452 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243018 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058295 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848861 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846397 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856481 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101516 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529612 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838217 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857453 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826409 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645446 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808463 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621896 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852580 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826672 Mulliken charges: 1 1 C -0.209052 2 C -0.079281 3 C -0.141900 4 C 0.191548 5 C -0.243018 6 C -0.058295 7 H 0.151139 8 H 0.153603 9 H 0.143519 10 C -0.101516 11 C -0.529612 12 H 0.161783 13 H 0.142547 14 H 0.173591 15 O -0.645446 16 S 1.191537 17 O -0.621896 18 H 0.147420 19 H 0.173328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055449 2 C 0.064238 3 C -0.141900 4 C 0.191548 5 C -0.081235 6 C 0.084252 10 C 0.197043 11 C -0.182693 15 O -0.645446 16 S 1.191537 17 O -0.621896 APT charges: 1 1 C -0.388833 2 C 0.002273 3 C -0.389275 4 C 0.421762 5 C -0.377292 6 C 0.092194 7 H 0.133649 8 H 0.194628 9 H 0.161267 10 C 0.035367 11 C -0.820255 12 H 0.181020 13 H 0.172865 14 H 0.226167 15 O -0.518870 16 S 1.084088 17 O -0.584840 18 H 0.187672 19 H 0.186403 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.194205 2 C 0.163540 3 C -0.389275 4 C 0.421762 5 C -0.196272 6 C 0.265060 10 C 0.356688 11 C -0.407685 15 O -0.518870 16 S 1.084088 17 O -0.584840 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3977 Z= 2.4959 Tot= 2.8932 N-N= 3.410631705654D+02 E-N=-6.107064582414D+02 KE=-3.438854026466D+01 Exact polarizability: 132.261 0.515 127.161 18.905 -2.747 59.997 Approx polarizability: 99.472 5.280 124.265 19.027 1.583 50.914 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.5841 -1.3974 -0.6664 -0.0464 0.1662 0.8659 Low frequencies --- 1.7835 63.4722 84.1295 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2366998 16.0804055 44.7117013 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -333.5841 63.4722 84.1295 Red. masses -- 7.0653 7.4404 5.2916 Frc consts -- 0.4632 0.0177 0.0221 IR Inten -- 32.7123 1.6157 0.0352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 2 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 3 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 4 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 5 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 6 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 7 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 8 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 9 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 10 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 11 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 12 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 13 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 14 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 15 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 16 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 17 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 18 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 19 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 4 5 6 A A A Frequencies -- 115.1412 176.7760 224.0115 Red. masses -- 6.5561 8.9267 4.8683 Frc consts -- 0.0512 0.1644 0.1439 IR Inten -- 2.6430 1.3590 19.2343 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 2 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 3 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 4 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 5 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 6 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 7 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 8 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 9 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.16 10 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 11 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 12 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 13 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 14 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 15 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 16 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 17 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 18 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 19 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 7 8 9 A A A Frequencies -- 242.6948 295.1958 304.7245 Red. masses -- 3.9086 14.1869 9.0948 Frc consts -- 0.1356 0.7284 0.4976 IR Inten -- 0.1964 60.1186 71.1428 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 0.07 -0.04 -0.02 2 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 0.01 -0.01 0.07 3 6 -0.10 0.02 0.11 0.01 0.01 -0.04 0.06 0.02 0.03 4 6 -0.09 0.02 0.09 -0.04 0.04 0.02 0.04 -0.02 -0.04 5 6 -0.15 0.05 0.16 -0.02 0.00 0.04 -0.01 -0.01 0.05 6 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 0.01 -0.03 0.02 7 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 0.18 0.11 -0.26 8 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 0.12 -0.04 -0.09 9 1 -0.27 0.09 0.36 -0.15 0.01 0.15 -0.04 0.00 0.11 10 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 -0.04 0.09 -0.04 11 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 0.08 -0.18 -0.16 12 1 -0.28 0.10 0.37 -0.02 0.03 0.10 -0.06 0.02 0.14 13 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 -0.03 -0.01 0.07 14 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 0.02 -0.27 -0.36 15 8 0.08 0.01 -0.03 0.27 0.22 0.48 0.34 0.09 -0.25 16 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 -0.31 0.01 0.18 17 8 -0.06 0.01 0.03 0.15 -0.34 0.22 0.12 0.06 -0.02 18 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 -0.22 0.11 0.02 19 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 0.05 -0.33 0.09 10 11 12 A A A Frequencies -- 348.7893 420.3140 434.7340 Red. masses -- 2.7517 2.6373 2.5785 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2771 2.7066 9.3391 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.04 -0.07 0.10 -0.08 0.08 0.10 2 6 0.05 -0.01 0.01 -0.03 -0.02 -0.09 0.06 -0.01 -0.05 3 6 0.05 0.01 0.03 0.01 0.13 -0.09 0.09 -0.11 -0.12 4 6 0.06 0.01 0.04 -0.06 0.15 -0.01 0.03 -0.07 0.03 5 6 0.03 0.03 -0.01 0.03 0.06 0.06 -0.10 0.02 0.13 6 6 0.02 0.02 0.01 0.07 -0.10 -0.03 0.09 0.01 -0.15 7 1 -0.04 0.44 -0.24 0.01 -0.21 0.20 -0.11 0.07 0.03 8 1 0.02 0.04 0.02 -0.16 -0.09 0.26 -0.29 0.19 0.41 9 1 0.06 -0.01 -0.01 -0.10 -0.07 -0.17 0.07 0.03 0.02 10 6 -0.10 0.17 -0.16 0.11 0.02 0.09 -0.10 0.02 0.02 11 6 -0.02 -0.24 0.05 -0.11 -0.11 -0.05 0.08 0.02 -0.02 12 1 0.03 0.01 -0.04 0.12 0.10 0.12 -0.26 0.04 0.27 13 1 0.02 0.02 0.02 0.22 -0.19 -0.15 0.26 -0.05 -0.46 14 1 -0.17 -0.34 -0.15 -0.32 -0.22 -0.22 0.11 0.07 0.12 15 8 -0.09 -0.02 0.07 -0.02 -0.01 -0.03 -0.01 -0.01 -0.01 16 16 0.03 0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 0.01 17 8 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.29 0.05 -0.34 0.32 0.10 0.21 -0.21 0.04 0.08 19 1 0.12 -0.43 0.14 0.06 -0.33 0.07 0.09 0.11 -0.14 13 14 15 A A A Frequencies -- 448.0503 490.1004 558.0272 Red. masses -- 2.8206 4.8934 6.7869 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1151 0.6700 1.6887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 0.22 0.12 0.12 2 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 -0.02 0.34 -0.11 3 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 -0.15 -0.04 -0.07 4 6 -0.12 0.03 0.21 0.16 0.04 0.11 -0.14 -0.07 -0.05 5 6 0.02 -0.01 -0.06 0.13 0.16 0.02 0.11 -0.30 0.15 6 6 0.00 0.01 -0.03 0.11 0.18 0.05 0.24 0.08 0.14 7 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 -0.13 -0.12 -0.07 8 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 0.17 -0.14 0.13 9 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 -0.01 0.31 -0.13 10 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 -0.12 -0.10 -0.07 11 6 0.06 0.03 -0.07 0.13 -0.12 0.13 -0.14 -0.03 -0.10 12 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 0.13 -0.30 0.09 13 1 0.13 -0.04 -0.23 0.16 0.07 0.18 0.10 0.23 0.00 14 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 -0.11 -0.03 -0.13 15 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 0.01 16 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 17 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 18 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 -0.07 -0.11 -0.10 19 1 0.04 0.01 -0.02 0.27 -0.30 0.23 -0.14 -0.03 -0.10 16 17 18 A A A Frequencies -- 702.8828 711.0965 747.8099 Red. masses -- 1.1926 2.2609 1.1285 Frc consts -- 0.3471 0.6736 0.3718 IR Inten -- 23.6081 0.2218 5.8794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 2 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 3 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 4 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 5 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 6 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 0.01 7 1 0.46 -0.23 -0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 8 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 9 1 0.17 -0.08 -0.27 -0.13 0.06 0.21 0.06 -0.03 -0.11 10 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 11 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 12 1 0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 13 1 0.10 -0.04 -0.13 0.04 -0.02 -0.08 0.06 -0.03 -0.09 14 1 -0.06 0.02 0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 15 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 16 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 17 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 18 1 -0.36 0.21 0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 19 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 20 21 A A A Frequencies -- 812.5984 821.9258 853.9965 Red. masses -- 1.2638 5.8118 2.9231 Frc consts -- 0.4917 2.3133 1.2561 IR Inten -- 41.5082 3.1849 32.6414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 2 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 3 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 4 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 5 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 6 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 7 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 8 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 9 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 10 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 11 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 12 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 13 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 14 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 15 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 16 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 17 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 18 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 19 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 22 23 24 A A A Frequencies -- 894.0872 898.2637 948.7388 Red. masses -- 2.8679 1.9792 1.5131 Frc consts -- 1.3507 0.9409 0.8024 IR Inten -- 59.2675 44.1663 4.0283 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 2 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 3 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 4 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 5 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 6 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 7 1 0.01 0.10 0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 8 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 9 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 10 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 11 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 12 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 13 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 14 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 15 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 16 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 17 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 18 1 -0.08 0.15 0.16 -0.01 0.14 0.15 -0.32 -0.21 -0.22 19 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 25 26 27 A A A Frequencies -- 958.9922 962.0437 985.2738 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9138 2.9372 2.9922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 0.07 -0.03 -0.11 2 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 -0.05 0.02 0.06 3 6 0.02 0.00 0.00 -0.04 0.02 0.03 0.01 -0.01 -0.02 4 6 -0.03 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 0.02 5 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 0.06 -0.01 -0.09 6 6 0.00 -0.01 0.02 -0.04 0.04 0.05 -0.08 0.03 0.13 7 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 0.05 0.01 8 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 -0.27 0.09 0.41 9 1 -0.23 0.09 0.17 -0.25 0.10 0.49 0.16 -0.07 -0.25 10 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 0.01 0.00 0.01 11 6 -0.03 -0.12 -0.02 0.00 0.02 0.01 -0.01 -0.01 0.00 12 1 -0.06 0.16 0.22 -0.22 0.03 0.27 -0.21 0.10 0.34 13 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 0.36 -0.16 -0.51 14 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 0.07 0.01 -0.02 15 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 -0.03 -0.01 -0.01 19 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 0.01 0.04 -0.08 28 29 30 A A A Frequencies -- 1037.4692 1054.7838 1106.1954 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2946 IR Inten -- 112.2485 6.1886 5.2004 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 0.11 -0.09 2 6 0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 0.06 -0.01 3 6 0.00 0.00 0.00 0.02 -0.01 -0.04 0.02 -0.02 0.02 4 6 -0.03 0.01 0.04 0.00 0.00 0.01 0.01 0.04 0.00 5 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 -0.05 0.03 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.16 0.02 7 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 -0.02 -0.05 0.00 8 1 -0.01 -0.01 0.01 0.01 0.04 0.01 -0.03 0.32 -0.11 9 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 0.46 0.25 0.25 10 6 0.00 0.02 0.00 -0.09 0.03 0.08 -0.01 0.01 -0.01 11 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 -0.02 0.00 12 1 -0.07 0.00 0.07 0.00 0.00 -0.01 0.50 0.15 0.30 13 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 -0.27 0.12 14 1 -0.39 0.06 0.52 -0.08 0.00 0.05 0.05 0.02 0.04 15 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 16 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 17 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 18 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 0.05 0.02 0.02 19 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 -0.05 0.03 0.00 31 32 33 A A A Frequencies -- 1167.2164 1185.7529 1194.5102 Red. masses -- 1.3588 13.4996 1.0618 Frc consts -- 1.0907 11.1831 0.8926 IR Inten -- 6.2885 185.3598 2.8637 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 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 3 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 4 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 5 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 6 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 8 1 0.13 0.54 -0.07 0.07 0.31 -0.04 0.14 0.62 -0.08 9 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 10 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 11 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 12 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 13 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 14 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 15 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 16 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 17 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 18 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 19 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 34 35 36 A A A Frequencies -- 1272.7777 1307.3440 1322.7605 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4718 20.4103 25.6474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 2 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 3 6 0.06 -0.05 0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 4 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 5 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 6 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.02 0.00 7 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 8 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 9 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 10 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 11 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 12 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 13 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 14 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 19 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 37 38 39 A A A Frequencies -- 1359.2618 1382.5832 1446.7265 Red. masses -- 1.8925 1.9372 6.5339 Frc consts -- 2.0601 2.1817 8.0574 IR Inten -- 5.7114 10.9781 22.7788 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.00 -0.04 0.13 -0.06 0.06 -0.16 0.08 2 6 0.09 -0.04 0.07 0.05 0.03 0.03 -0.20 0.03 -0.15 3 6 -0.08 0.04 -0.07 0.06 -0.06 0.05 0.23 -0.24 0.22 4 6 0.04 0.09 0.01 0.04 0.09 -0.01 0.11 0.36 -0.02 5 6 -0.08 -0.10 -0.02 0.05 0.02 0.03 -0.16 -0.18 -0.06 6 6 -0.04 0.06 -0.04 0.01 -0.13 0.04 0.00 0.18 -0.05 7 1 0.06 0.42 -0.13 0.00 0.18 -0.07 -0.02 -0.11 0.01 8 1 -0.08 -0.42 0.06 -0.09 -0.17 -0.01 0.15 0.39 -0.01 9 1 -0.13 -0.11 -0.05 -0.46 -0.17 -0.25 0.01 0.05 0.00 10 6 -0.04 -0.07 0.00 -0.06 -0.06 -0.02 -0.05 0.00 -0.03 11 6 0.06 -0.03 0.04 -0.07 0.00 -0.05 -0.05 -0.03 -0.03 12 1 0.20 0.04 0.12 -0.42 -0.20 -0.22 0.05 -0.02 0.04 13 1 0.25 -0.31 0.25 -0.13 0.06 -0.10 0.26 -0.20 0.23 14 1 -0.14 -0.11 -0.10 0.23 0.15 0.15 0.23 0.12 0.10 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.24 0.08 0.20 0.26 0.08 0.18 0.22 0.05 0.11 19 1 -0.15 0.24 -0.11 0.04 -0.16 0.09 -0.06 0.04 -0.02 40 41 42 A A A Frequencies -- 1575.2412 1650.1306 1661.8489 Red. masses -- 8.4143 9.6651 9.8385 Frc consts -- 12.3017 15.5058 16.0089 IR Inten -- 116.1812 76.1521 9.7639 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.02 0.04 0.02 0.02 0.21 0.40 0.03 2 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 -0.24 -0.29 -0.08 3 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 -0.15 -0.17 -0.03 4 6 0.34 -0.20 0.24 0.43 -0.04 0.24 -0.08 0.02 -0.04 5 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 -0.31 0.07 -0.22 6 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 0.31 -0.18 0.25 7 1 -0.21 0.06 0.01 0.18 -0.04 0.10 0.11 -0.02 0.07 8 1 0.07 0.08 0.01 0.00 -0.11 0.04 0.17 0.10 0.09 9 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 -0.03 -0.19 0.05 10 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 0.14 0.16 0.04 11 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 0.08 -0.01 0.05 12 1 0.21 0.13 0.09 0.11 -0.01 0.06 -0.05 0.15 -0.07 13 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 0.18 0.03 0.11 14 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 -0.04 0.00 15 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 -0.01 0.08 -0.06 19 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 0.05 0.04 0.02 43 44 45 A A A Frequencies -- 1735.5494 2708.0668 2717.0926 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0523 4.7361 4.7625 IR Inten -- 37.1717 39.7854 50.7809 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.37 -0.01 0.24 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 -0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.02 0.56 0.06 0.56 -0.01 0.00 -0.01 8 1 0.08 -0.22 0.12 0.01 0.00 0.01 0.00 0.00 0.00 9 1 0.10 -0.13 0.10 -0.01 0.05 -0.02 0.00 0.01 0.00 10 6 -0.01 -0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 11 6 0.02 -0.01 0.02 0.00 0.00 0.00 0.02 0.08 0.02 12 1 -0.04 -0.18 0.03 0.00 0.01 0.00 -0.01 0.06 -0.02 13 1 0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 -0.02 0.00 14 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.16 -0.53 0.20 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.01 0.01 -0.53 0.29 0.00 0.00 0.00 19 1 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.44 -0.52 -0.42 46 47 48 A A A Frequencies -- 2744.2748 2747.3625 2756.1462 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8496 53.2204 80.6313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 2 6 0.00 -0.04 0.01 0.01 -0.05 0.02 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 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 6 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 7 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 8 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 9 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 12 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 13 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 14 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 19 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 49 50 51 A A A Frequencies -- 2761.7825 2765.5203 2775.9052 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7822 IR Inten -- 212.2909 203.1010 125.4163 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 2 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 6 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 7 1 -0.38 -0.01 -0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 8 1 -0.23 0.03 -0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 9 1 -0.01 0.07 -0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 10 6 0.03 0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 12 1 0.04 -0.17 0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 13 1 -0.14 -0.16 -0.05 0.21 0.23 0.07 0.08 0.09 0.03 14 1 0.02 -0.08 0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 -0.61 0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 19 1 0.03 0.04 0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.845852225.955802619.73673 X 0.99948 0.01443 0.02897 Y -0.01347 0.99935 -0.03329 Z -0.02944 0.03289 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65748 0.81077 0.68890 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.2 (Joules/Mol) 82.82963 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.32 121.04 165.66 254.34 322.30 (Kelvin) 349.18 424.72 438.43 501.83 604.74 625.48 644.64 705.14 802.88 1011.29 1023.11 1075.93 1169.15 1182.57 1228.71 1286.39 1292.40 1365.02 1379.77 1384.16 1417.59 1492.68 1517.60 1591.57 1679.36 1706.03 1718.63 1831.24 1880.97 1903.15 1955.67 1989.23 2081.51 2266.42 2374.17 2391.03 2497.07 3896.30 3909.29 3948.39 3952.84 3965.47 3973.58 3978.96 3993.90 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.187 99.274 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.778 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721164D-44 -44.141966 -101.640633 Total V=0 0.373684D+17 16.572505 38.159603 Vib (Bot) 0.933906D-58 -58.029697 -133.618315 Vib (Bot) 1 0.325209D+01 0.512162 1.179297 Vib (Bot) 2 0.244633D+01 0.388515 0.894589 Vib (Bot) 3 0.177680D+01 0.249639 0.574814 Vib (Bot) 4 0.113744D+01 0.055929 0.128781 Vib (Bot) 5 0.881511D+00 -0.054772 -0.126118 Vib (Bot) 6 0.806935D+00 -0.093161 -0.214512 Vib (Bot) 7 0.645971D+00 -0.189787 -0.437001 Vib (Bot) 8 0.622425D+00 -0.205913 -0.474133 Vib (Bot) 9 0.529387D+00 -0.276227 -0.636036 Vib (Bot) 10 0.417657D+00 -0.379180 -0.873094 Vib (Bot) 11 0.399310D+00 -0.398690 -0.918018 Vib (Bot) 12 0.383346D+00 -0.416409 -0.958817 Vib (Bot) 13 0.338281D+00 -0.470723 -1.083880 Vib (Bot) 14 0.279056D+00 -0.554308 -1.276342 Vib (V=0) 0.483921D+03 2.684774 6.181921 Vib (V=0) 1 0.379030D+01 0.578674 1.332445 Vib (V=0) 2 0.299690D+01 0.476673 1.097580 Vib (V=0) 3 0.234581D+01 0.370293 0.852631 Vib (V=0) 4 0.174249D+01 0.241169 0.555313 Vib (V=0) 5 0.151344D+01 0.179965 0.414386 Vib (V=0) 6 0.144929D+01 0.161154 0.371071 Vib (V=0) 7 0.131687D+01 0.119543 0.275258 Vib (V=0) 8 0.129838D+01 0.113402 0.261118 Vib (V=0) 9 0.122818D+01 0.089263 0.205536 Vib (V=0) 10 0.115149D+01 0.061260 0.141056 Vib (V=0) 11 0.113988D+01 0.056860 0.130924 Vib (V=0) 12 0.113004D+01 0.053095 0.122256 Vib (V=0) 13 0.110368D+01 0.042845 0.098653 Vib (V=0) 14 0.107260D+01 0.030438 0.070087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902021D+06 5.955217 13.712393 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000004 -0.000001300 -0.000000274 2 6 0.000001027 -0.000000195 0.000000551 3 6 -0.000003789 -0.000003274 0.000002293 4 6 -0.000005253 0.000001243 -0.000005591 5 6 0.000001589 0.000000418 0.000000355 6 6 -0.000001270 0.000000871 -0.000000670 7 1 -0.000000019 0.000000712 0.000001644 8 1 -0.000000803 0.000000221 0.000001103 9 1 0.000000006 0.000000081 0.000000117 10 6 0.000002815 0.000004339 -0.000001258 11 6 0.000001720 -0.000000426 0.000003674 12 1 -0.000000001 0.000000127 0.000000272 13 1 0.000000423 -0.000000128 -0.000000771 14 1 0.000000818 -0.000000676 -0.000001029 15 8 -0.000004052 0.000002844 0.000002050 16 16 0.000006339 -0.000003975 -0.000000868 17 8 -0.000001116 -0.000000666 0.000000982 18 1 0.000000600 -0.000000642 -0.000001500 19 1 0.000000969 0.000000427 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006339 RMS 0.000002078 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 0.000005734 RMS 0.000001615 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 --- -0.03911 0.00558 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03446 0.06440 0.07426 0.08136 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11147 Eigenvalues --- 0.11329 0.13955 0.14789 0.14969 0.16478 Eigenvalues --- 0.19685 0.24028 0.26150 0.26251 0.26430 Eigenvalues --- 0.26930 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31186 0.40347 0.41842 0.44153 0.46896 Eigenvalues --- 0.49350 0.60788 0.64173 0.67702 0.70873 Eigenvalues --- 0.89978 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D17 D30 1 -0.70899 0.30532 -0.29620 -0.25694 0.23904 R14 R19 A29 R9 D29 1 -0.17504 0.14837 -0.13239 0.12584 -0.11687 Angle between quadratic step and forces= 68.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75963 0.00000 0.00000 0.00000 0.00000 2.75963 R7 2.58598 0.00000 0.00000 0.00000 0.00000 2.58598 R8 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R9 2.59701 0.00000 0.00000 0.00000 0.00000 2.59701 R10 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R14 4.08153 0.00000 0.00000 0.00000 0.00000 4.08153 R15 3.97407 0.00000 0.00000 0.00006 0.00006 3.97413 R16 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R17 2.04601 0.00000 0.00000 0.00000 0.00000 2.04602 R18 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R19 2.74355 0.00001 0.00000 0.00000 0.00000 2.74355 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A4 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A5 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A8 2.10318 0.00000 0.00000 -0.00001 -0.00001 2.10318 A9 2.11243 0.00000 0.00000 0.00001 0.00001 2.11244 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.12207 0.00000 0.00000 0.00001 0.00001 2.12208 A12 2.10225 0.00000 0.00000 -0.00001 -0.00001 2.10224 A13 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.16415 0.00000 0.00000 0.00000 0.00000 2.16416 A20 1.70427 0.00000 0.00000 0.00001 0.00001 1.70428 A21 2.13293 0.00000 0.00000 -0.00001 -0.00001 2.13293 A22 1.97859 0.00000 0.00000 0.00001 0.00001 1.97860 A23 1.74819 0.00000 0.00000 0.00000 0.00000 1.74819 A24 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A25 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A26 1.96299 0.00000 0.00000 0.00002 0.00002 1.96300 A27 1.98694 0.00000 0.00000 0.00004 0.00004 1.98698 A28 2.11811 0.00001 0.00000 0.00006 0.00006 2.11817 A29 2.27713 0.00000 0.00000 0.00002 0.00002 2.27715 D1 -0.02332 0.00000 0.00000 -0.00004 -0.00004 -0.02336 D2 3.12944 0.00000 0.00000 -0.00002 -0.00002 3.12942 D3 3.12597 0.00000 0.00000 -0.00006 -0.00006 3.12592 D4 -0.00446 0.00000 0.00000 -0.00004 -0.00004 -0.00449 D5 -0.00161 0.00000 0.00000 0.00007 0.00007 -0.00155 D6 -3.13802 0.00000 0.00000 0.00008 0.00008 -3.13795 D7 3.13258 0.00000 0.00000 0.00008 0.00008 3.13267 D8 -0.00383 0.00000 0.00000 0.00009 0.00009 -0.00373 D9 0.03417 0.00000 0.00000 -0.00004 -0.00004 0.03413 D10 3.05289 0.00000 0.00000 -0.00005 -0.00005 3.05284 D11 -3.11812 0.00000 0.00000 -0.00006 -0.00006 -3.11818 D12 -0.09940 0.00000 0.00000 -0.00006 -0.00006 -0.09946 D13 -0.02050 0.00000 0.00000 0.00009 0.00009 -0.02041 D14 2.99639 0.00000 0.00000 0.00010 0.00010 2.99649 D15 -3.03854 0.00000 0.00000 0.00010 0.00010 -3.03844 D16 -0.02164 0.00000 0.00000 0.00011 0.00011 -0.02154 D17 2.89229 0.00000 0.00000 -0.00005 -0.00005 2.89224 D18 -1.97935 0.00000 0.00000 -0.00008 -0.00008 -1.97943 D19 -0.10908 0.00000 0.00000 -0.00008 -0.00008 -0.10917 D20 -0.37584 0.00000 0.00000 -0.00006 -0.00006 -0.37590 D21 1.03570 0.00000 0.00000 -0.00009 -0.00009 1.03562 D22 2.90597 0.00000 0.00000 -0.00009 -0.00009 2.90588 D23 -0.00300 0.00000 0.00000 -0.00006 -0.00006 -0.00306 D24 3.14006 0.00000 0.00000 -0.00006 -0.00006 3.14000 D25 -3.02138 0.00000 0.00000 -0.00008 -0.00008 -3.02145 D26 0.12168 0.00000 0.00000 -0.00007 -0.00007 0.12161 D27 -3.06052 0.00000 0.00000 -0.00001 -0.00001 -3.06052 D28 0.47127 0.00000 0.00000 -0.00007 -0.00007 0.47120 D29 -0.04716 0.00000 0.00000 0.00001 0.00001 -0.04716 D30 -2.79856 0.00000 0.00000 -0.00006 -0.00006 -2.79862 D31 0.01473 0.00000 0.00000 -0.00001 -0.00001 0.01472 D32 -3.13224 0.00000 0.00000 -0.00003 -0.00003 -3.13227 D33 -3.12838 0.00000 0.00000 -0.00002 -0.00002 -3.12840 D34 0.00782 0.00000 0.00000 -0.00003 -0.00003 0.00780 D35 -0.69725 0.00000 0.00000 -0.00003 -0.00003 -0.69728 D36 -2.87507 0.00000 0.00000 -0.00002 -0.00002 -2.87509 D37 2.34453 0.00000 0.00000 -0.00002 -0.00002 2.34451 D38 1.78157 0.00000 0.00000 -0.00002 -0.00002 1.78155 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000288 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-1.081084D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0845 -DE/DX = 0.0 ! ! R14 R(7,15) 2.1599 -DE/DX = 0.0 ! ! R15 R(10,15) 2.103 -DE/DX = 0.0 ! ! R16 R(10,18) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0827 -DE/DX = 0.0 ! ! R18 R(11,19) 1.0837 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2222 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8865 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.89 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6828 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3501 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9642 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0791 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.5034 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0335 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5737 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5856 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4502 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6002 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0389 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3608 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8152 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6621 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.522 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.9969 -DE/DX = 0.0 ! ! A20 A(3,10,15) 97.6477 -DE/DX = 0.0 ! ! A21 A(3,10,18) 122.208 -DE/DX = 0.0 ! ! A22 A(7,10,18) 113.3647 -DE/DX = 0.0 ! ! A23 A(15,10,18) 100.1638 -DE/DX = 0.0 ! ! A24 A(4,11,14) 121.3442 -DE/DX = 0.0 ! ! A25 A(4,11,19) 122.7957 -DE/DX = 0.0 ! ! A26 A(14,11,19) 112.4709 -DE/DX = 0.0 ! ! A27 A(7,15,16) 113.8434 -DE/DX = 0.0 ! ! A28 A(10,15,16) 121.359 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.4699 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.336 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.3035 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.1051 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.2554 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0925 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7955 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4837 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2193 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9578 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.9176 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.6549 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -5.6951 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1747 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 171.6806 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -174.0955 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2402 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 165.7161 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -113.4082 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -6.2501 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -21.5342 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 59.3415 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 166.4997 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1717 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.9121 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.1121 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 6.9717 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -175.3546 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 27.0017 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -2.7022 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -160.3459 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.8442 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.4644 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.2432 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.4482 -DE/DX = 0.0 ! ! D35 D(3,10,15,16) -39.9495 -DE/DX = 0.0 ! ! D36 D(18,10,15,16) -164.7293 -DE/DX = 0.0 ! ! D37 D(7,15,16,17) 134.3319 -DE/DX = 0.0 ! ! 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159,-0.00000042,-0.00000036,0.00000127,-0.00000087,0.00000067,0.000000 02,-0.00000071,-0.00000164,0.00000080,-0.00000022,-0.00000110,0.,-0.00 000008,-0.00000012,-0.00000281,-0.00000434,0.00000126,-0.00000172,0.00 000043,-0.00000367,0.,-0.00000013,-0.00000027,-0.00000042,0.00000013,0 .00000077,-0.00000082,0.00000068,0.00000103,0.00000405,-0.00000284,-0. 00000205,-0.00000634,0.00000398,0.00000087,0.00000112,0.00000067,-0.00 000098,-0.00000060,0.00000064,0.00000150,-0.00000097,-0.00000043,0.000 00108|||@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 16:50:34 2016.