Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9628. 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 28-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Diels-Alder Xylylene TS PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine, ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.74489 -1.10112 -0.46149 C -1.59747 -1.54928 0.10399 C -0.59686 -0.62833 0.63463 C -0.86802 0.79664 0.52267 C -2.10249 1.21631 -0.12435 C -3.00649 0.3159 -0.58275 H 0.85535 -2.15203 1.07547 H -3.49962 -1.79042 -0.84047 H -1.39106 -2.61434 0.19953 C 0.6141 -1.09767 1.08438 C 0.0918 1.72344 0.86441 H -2.27686 2.28902 -0.21497 H -3.93861 0.62567 -1.0494 H 0.88665 1.5301 1.57662 O 1.4443 1.1918 -0.52421 S 1.98627 -0.16093 -0.61318 O 3.25634 -0.64001 -0.17001 H 0.00277 2.76801 0.58703 H 1.23779 -0.55072 1.78185 Add virtual bond connecting atoms O15 and C11 Dist= 3.80D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3554 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4461 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4598 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4549 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3744 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4556 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3773 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3558 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0816 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0846 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.01 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0844 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.46 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8058 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4699 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7243 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.555 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3586 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0759 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5291 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4944 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5922 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3383 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.6709 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4841 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6217 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1386 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2357 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1209 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.0462 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8327 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.7821 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 123.0442 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6472 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.6191 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 96.8647 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 121.8363 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 85.0312 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.5672 calculate D2E/DX2 analytically ! ! A27 A(15,11,18) 97.6609 calculate D2E/DX2 analytically ! ! A28 A(11,15,16) 122.476 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 128.4715 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.2331 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9752 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8385 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0467 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2442 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6272 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8247 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3039 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.6362 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.6318 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4775 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5269 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8734 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -172.7471 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.0406 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.1668 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.0416 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -158.0768 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -173.7481 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 29.2167 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.8733 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.8448 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 173.7628 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.9553 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -25.9304 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 62.6533 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.1152 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 162.3705 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -109.0459 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.5839 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3334 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.8002 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.414 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.4524 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) -57.9807 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) 65.3385 calculate D2E/DX2 analytically ! ! D37 D(18,11,15,16) 178.4956 calculate D2E/DX2 analytically ! ! D38 D(11,15,16,17) -102.1289 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.744890 -1.101120 -0.461488 2 6 0 -1.597469 -1.549283 0.103990 3 6 0 -0.596860 -0.628332 0.634630 4 6 0 -0.868015 0.796638 0.522674 5 6 0 -2.102487 1.216313 -0.124351 6 6 0 -3.006488 0.315897 -0.582748 7 1 0 0.855349 -2.152028 1.075468 8 1 0 -3.499618 -1.790421 -0.840467 9 1 0 -1.391058 -2.614339 0.199528 10 6 0 0.614104 -1.097673 1.084381 11 6 0 0.091804 1.723438 0.864405 12 1 0 -2.276858 2.289021 -0.214972 13 1 0 -3.938605 0.625667 -1.049404 14 1 0 0.886654 1.530097 1.576619 15 8 0 1.444303 1.191799 -0.524214 16 16 0 1.986265 -0.160930 -0.613176 17 8 0 3.256339 -0.640009 -0.170009 18 1 0 0.002773 2.768012 0.587028 19 1 0 1.237792 -0.550717 1.781847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355430 0.000000 3 C 2.457445 1.459777 0.000000 4 C 2.844771 2.492137 1.454853 0.000000 5 C 2.428341 2.820586 2.499136 1.455572 0.000000 6 C 1.446055 2.436358 2.860050 2.454819 1.355763 7 H 4.053192 2.706176 2.150558 3.459797 4.640483 8 H 1.090126 2.137362 3.457219 3.934001 3.391938 9 H 2.135330 1.089072 2.182725 3.465943 3.909594 10 C 3.697643 2.460929 1.374406 2.469940 3.767682 11 C 4.216984 3.760662 2.461275 1.377313 2.459619 12 H 3.431163 3.910995 3.472055 2.180864 1.090559 13 H 2.179999 3.397299 3.946612 3.453865 2.139139 14 H 4.925982 4.221621 2.783338 2.174310 3.453509 15 O 4.776060 4.142529 2.970209 2.568840 3.569343 16 S 4.826054 3.909604 2.906548 3.217764 4.342078 17 O 6.025972 4.945837 3.936334 4.421997 5.671422 18 H 4.859961 4.629594 3.449200 2.156091 2.710341 19 H 4.604047 3.442534 2.165197 2.799162 4.232428 6 7 8 9 10 6 C 0.000000 7 H 4.873820 0.000000 8 H 2.178571 4.771510 0.000000 9 H 3.436256 2.455066 2.491276 0.000000 10 C 4.229206 1.081639 4.594306 2.665317 0.000000 11 C 3.697950 3.955602 5.305856 4.632197 2.877474 12 H 2.135612 5.585595 4.304443 4.999939 4.638499 13 H 1.087459 5.934026 2.464517 4.306677 5.315082 14 H 4.614510 3.716205 6.008954 4.925515 2.687333 15 O 4.536537 3.753269 5.782388 4.801017 2.918645 16 S 5.015563 2.845164 5.727287 4.252765 2.375292 17 O 6.348788 3.098736 6.885922 5.062888 2.960466 18 H 4.054244 5.017196 5.923158 5.573385 3.945200 19 H 4.935204 1.791488 5.554858 3.697718 1.083793 11 12 13 14 15 11 C 0.000000 12 H 2.663738 0.000000 13 H 4.594776 2.494880 0.000000 14 H 1.084627 3.713970 5.567505 0.000000 15 O 2.010014 3.891859 5.438017 2.199754 0.000000 16 S 3.053370 4.933056 5.992755 2.977233 1.459970 17 O 4.082913 6.260791 7.358158 3.657250 2.600857 18 H 1.084435 2.463606 4.775145 1.814654 2.407761 19 H 2.706801 4.940057 6.016224 2.120189 2.897745 16 17 18 19 16 S 0.000000 17 O 1.427936 0.000000 18 H 3.735429 4.772149 0.000000 19 H 2.539347 2.809314 3.737222 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 -2.744890 -1.101120 -0.461488 2 6 0 -1.597469 -1.549283 0.103990 3 6 0 -0.596860 -0.628332 0.634630 4 6 0 -0.868015 0.796638 0.522674 5 6 0 -2.102487 1.216313 -0.124351 6 6 0 -3.006488 0.315897 -0.582748 7 1 0 0.855349 -2.152028 1.075468 8 1 0 -3.499618 -1.790421 -0.840467 9 1 0 -1.391058 -2.614339 0.199528 10 6 0 0.614104 -1.097673 1.084381 11 6 0 0.091804 1.723438 0.864405 12 1 0 -2.276858 2.289021 -0.214972 13 1 0 -3.938605 0.625667 -1.049404 14 1 0 0.886654 1.530097 1.576619 15 8 0 1.444303 1.191799 -0.524214 16 16 0 1.986265 -0.160930 -0.613176 17 8 0 3.256339 -0.640009 -0.170009 18 1 0 0.002773 2.768012 0.587028 19 1 0 1.237792 -0.550717 1.781847 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0250301 0.6908514 0.5922111 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5446996027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.374589914435E-02 A.U. after 22 cycles NFock= 21 Conv=0.79D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.63D-03 Max=7.02D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=9.16D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=5.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=7.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.85D-05 Max=2.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.60D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.20D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.69D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.54D-08 Max=3.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-09 Max=5.04D-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 -- -1.16904 -1.10131 -1.08086 -1.01699 -0.99068 Alpha occ. eigenvalues -- -0.90430 -0.84836 -0.77543 -0.75044 -0.71702 Alpha occ. eigenvalues -- -0.63590 -0.61258 -0.59214 -0.56527 -0.54660 Alpha occ. eigenvalues -- -0.54077 -0.52997 -0.51793 -0.51304 -0.49668 Alpha occ. eigenvalues -- -0.48080 -0.45734 -0.44689 -0.43566 -0.42893 Alpha occ. eigenvalues -- -0.39961 -0.37777 -0.34464 -0.31069 Alpha virt. eigenvalues -- -0.03630 -0.01653 0.02110 0.03075 0.04144 Alpha virt. eigenvalues -- 0.08880 0.09975 0.14052 0.14175 0.15876 Alpha virt. eigenvalues -- 0.16737 0.18012 0.18562 0.19055 0.20381 Alpha virt. eigenvalues -- 0.20562 0.20890 0.21099 0.21371 0.22088 Alpha virt. eigenvalues -- 0.22281 0.22421 0.23668 0.27438 0.28396 Alpha virt. eigenvalues -- 0.28970 0.29538 0.32633 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.053501 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.262167 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.790383 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.162815 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.063465 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.226384 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 0.824250 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859480 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839675 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.551388 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.064313 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858186 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 0.845734 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.855351 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.632272 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.805383 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.629272 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853202 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 0.822778 Mulliken charges: 1 1 C -0.053501 2 C -0.262167 3 C 0.209617 4 C -0.162815 5 C -0.063465 6 C -0.226384 7 H 0.175750 8 H 0.140520 9 H 0.160325 10 C -0.551388 11 C -0.064313 12 H 0.141814 13 H 0.154266 14 H 0.144649 15 O -0.632272 16 S 1.194617 17 O -0.629272 18 H 0.146798 19 H 0.177222 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.087019 2 C -0.101842 3 C 0.209617 4 C -0.162815 5 C 0.078348 6 C -0.072118 10 C -0.198415 11 C 0.227134 15 O -0.632272 16 S 1.194617 17 O -0.629272 APT charges: 1 1 C -0.053501 2 C -0.262167 3 C 0.209617 4 C -0.162815 5 C -0.063465 6 C -0.226384 7 H 0.175750 8 H 0.140520 9 H 0.160325 10 C -0.551388 11 C -0.064313 12 H 0.141814 13 H 0.154266 14 H 0.144649 15 O -0.632272 16 S 1.194617 17 O -0.629272 18 H 0.146798 19 H 0.177222 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.087019 2 C -0.101842 3 C 0.209617 4 C -0.162815 5 C 0.078348 6 C -0.072118 10 C -0.198415 11 C 0.227134 15 O -0.632272 16 S 1.194617 17 O -0.629272 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6149 Y= 0.6875 Z= -0.4748 Tot= 2.7452 N-N= 3.375446996027D+02 E-N=-6.036116761754D+02 KE=-3.430988760468D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.792 -15.355 107.027 16.845 -1.795 38.779 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 0.000015697 -0.000022871 0.000010616 2 6 -0.000004739 0.000013466 -0.000012715 3 6 0.000000680 0.000014692 0.000006890 4 6 0.000016015 -0.000014092 -0.000008757 5 6 -0.000003645 -0.000021825 -0.000004373 6 6 0.000008328 0.000028056 0.000006025 7 1 0.000001657 0.000015820 0.000006056 8 1 -0.000001319 0.000006161 -0.000002846 9 1 0.000001240 0.000002307 0.000003609 10 6 0.002509550 0.001714248 -0.003155496 11 6 0.001456451 -0.000572736 -0.001509181 12 1 0.000001378 0.000001449 0.000003651 13 1 -0.000001131 -0.000006759 0.000000050 14 1 0.000007759 0.000002284 -0.000005632 15 8 -0.001462169 0.000579897 0.001515498 16 16 -0.002563968 -0.001748009 0.003138352 17 8 0.000015768 0.000005658 0.000004795 18 1 -0.000005013 -0.000000445 0.000007131 19 1 0.000007462 0.000002700 -0.000003674 ------------------------------------------------------------------- Cartesian Forces: Max 0.003155496 RMS 0.000919331 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 0.012028217 RMS 0.002443214 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08469 0.00712 0.00853 0.00911 0.01121 Eigenvalues --- 0.01645 0.01984 0.02276 0.02293 0.02483 Eigenvalues --- 0.02538 0.02796 0.03045 0.03285 0.04478 Eigenvalues --- 0.04929 0.06420 0.07140 0.07909 0.08527 Eigenvalues --- 0.10275 0.10752 0.10945 0.11125 0.11233 Eigenvalues --- 0.11324 0.14282 0.14852 0.15047 0.16489 Eigenvalues --- 0.20431 0.24280 0.25862 0.26250 0.26394 Eigenvalues --- 0.26666 0.27405 0.27514 0.28027 0.28064 Eigenvalues --- 0.29717 0.40639 0.41727 0.42652 0.45653 Eigenvalues --- 0.49649 0.62700 0.63642 0.66703 0.70796 Eigenvalues --- 0.89589 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 D25 1 -0.71845 0.30327 0.25791 0.21549 -0.18247 A29 R7 R9 D28 R6 1 -0.16292 0.16118 0.14218 -0.14032 -0.13662 RFO step: Lambda0=1.043136753D-03 Lambda=-1.04892155D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02219595 RMS(Int)= 0.00028152 Iteration 2 RMS(Cart)= 0.00038507 RMS(Int)= 0.00012887 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00012887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56139 0.00030 0.00000 -0.00212 -0.00212 2.55927 R2 2.73265 0.00055 0.00000 0.00353 0.00353 2.73618 R3 2.06004 0.00000 0.00000 0.00008 0.00008 2.06012 R4 2.75858 -0.00021 0.00000 0.00234 0.00234 2.76091 R5 2.05805 0.00000 0.00000 0.00035 0.00035 2.05840 R6 2.74927 -0.00203 0.00000 0.00797 0.00797 2.75724 R7 2.59725 0.00060 0.00000 -0.00407 -0.00407 2.59318 R8 2.75063 -0.00032 0.00000 0.00597 0.00597 2.75660 R9 2.60274 -0.00216 0.00000 -0.01266 -0.01266 2.59009 R10 2.56202 0.00021 0.00000 -0.00298 -0.00298 2.55905 R11 2.06086 0.00000 0.00000 0.00015 0.00015 2.06101 R12 2.05500 0.00000 0.00000 0.00040 0.00040 2.05540 R13 2.04400 -0.00002 0.00000 0.00186 0.00186 2.04586 R14 2.04807 0.00000 0.00000 0.00263 0.00263 2.05070 R15 2.04965 0.00000 0.00000 -0.00154 -0.00154 2.04810 R16 3.79838 -0.00561 0.00000 0.12015 0.12015 3.91853 R17 2.04929 0.00000 0.00000 -0.00144 -0.00144 2.04785 R18 2.75894 0.00048 0.00000 -0.01119 -0.01119 2.74776 R19 2.69841 0.00001 0.00000 0.00039 0.00039 2.69880 A1 2.10846 0.00009 0.00000 0.00026 0.00026 2.10872 A2 2.12005 -0.00004 0.00000 0.00103 0.00103 2.12108 A3 2.05468 -0.00005 0.00000 -0.00130 -0.00129 2.05338 A4 2.12154 -0.00061 0.00000 0.00098 0.00098 2.12252 A5 2.11811 0.00033 0.00000 0.00029 0.00029 2.11839 A6 2.04336 0.00029 0.00000 -0.00126 -0.00126 2.04210 A7 2.05127 0.00032 0.00000 -0.00024 -0.00023 2.05104 A8 2.10302 0.00219 0.00000 -0.00027 -0.00027 2.10275 A9 2.12218 -0.00267 0.00000 0.00041 0.00041 2.12260 A10 2.06539 0.00103 0.00000 -0.00311 -0.00312 2.06228 A11 2.10610 -0.00579 0.00000 0.00421 0.00420 2.11031 A12 2.10284 0.00461 0.00000 -0.00035 -0.00036 2.10248 A13 2.12270 -0.00087 0.00000 0.00117 0.00118 2.12388 A14 2.04445 0.00043 0.00000 -0.00243 -0.00243 2.04202 A15 2.11596 0.00043 0.00000 0.00127 0.00127 2.11723 A16 2.09651 0.00000 0.00000 0.00099 0.00099 2.09750 A17 2.06030 -0.00001 0.00000 -0.00179 -0.00179 2.05851 A18 2.12638 0.00001 0.00000 0.00080 0.00080 2.12718 A19 2.12550 0.00001 0.00000 0.00047 0.00047 2.12596 A20 2.14753 0.00000 0.00000 -0.00140 -0.00140 2.14612 A21 1.94861 -0.00001 0.00000 -0.00090 -0.00091 1.94771 A22 2.15756 -0.00054 0.00000 0.00721 0.00642 2.16398 A23 1.69061 -0.00940 0.00000 -0.01941 -0.01926 1.67135 A24 2.12645 0.00129 0.00000 0.00484 0.00459 2.13103 A25 1.48407 0.00018 0.00000 -0.04636 -0.04624 1.43784 A26 1.98212 -0.00023 0.00000 -0.00300 -0.00318 1.97894 A27 1.70450 0.00730 0.00000 0.02049 0.02053 1.72503 A28 2.13761 -0.01203 0.00000 -0.00876 -0.00876 2.12885 A29 2.24225 -0.00003 0.00000 0.00345 0.00345 2.24570 D1 0.02152 0.00047 0.00000 -0.00110 -0.00110 0.02042 D2 -3.14116 0.00091 0.00000 -0.00050 -0.00050 3.14152 D3 -3.12132 -0.00009 0.00000 -0.00085 -0.00085 -3.12217 D4 -0.00082 0.00034 0.00000 -0.00025 -0.00025 -0.00106 D5 -0.00426 -0.00036 0.00000 -0.00068 -0.00068 -0.00495 D6 3.13509 -0.00046 0.00000 -0.00045 -0.00045 3.13463 D7 3.13853 0.00018 0.00000 -0.00093 -0.00093 3.13760 D8 -0.00530 0.00008 0.00000 -0.00070 -0.00070 -0.00600 D9 -0.01110 0.00026 0.00000 0.00124 0.00124 -0.00986 D10 -3.03045 0.00188 0.00000 0.00207 0.00207 -3.02838 D11 -3.13247 -0.00015 0.00000 0.00065 0.00065 -3.13182 D12 0.13137 0.00146 0.00000 0.00148 0.00148 0.13285 D13 -0.01524 -0.00110 0.00000 0.00037 0.00036 -0.01488 D14 -3.01501 -0.00030 0.00000 -0.00552 -0.00552 -3.02053 D15 3.00267 -0.00236 0.00000 -0.00052 -0.00053 3.00215 D16 0.00291 -0.00157 0.00000 -0.00641 -0.00641 -0.00350 D17 -0.01818 -0.00073 0.00000 -0.01542 -0.01542 -0.03360 D18 -2.75896 -0.00073 0.00000 -0.00951 -0.00951 -2.76847 D19 -3.03248 0.00072 0.00000 -0.01451 -0.01451 -3.04699 D20 0.50993 0.00072 0.00000 -0.00860 -0.00860 0.50133 D21 0.03270 0.00124 0.00000 -0.00214 -0.00214 0.03056 D22 -3.12143 0.00082 0.00000 -0.00115 -0.00114 -3.12257 D23 3.03273 -0.00043 0.00000 0.00412 0.00411 3.03684 D24 -0.12139 -0.00085 0.00000 0.00511 0.00510 -0.11629 D25 -0.45257 -0.00045 0.00000 0.05223 0.05230 -0.40027 D26 1.09351 -0.00651 0.00000 -0.01575 -0.01578 1.07772 D27 2.89926 -0.00361 0.00000 -0.00262 -0.00265 2.89661 D28 2.83390 0.00068 0.00000 0.04643 0.04650 2.88040 D29 -1.90321 -0.00538 0.00000 -0.02155 -0.02159 -1.92480 D30 -0.09746 -0.00248 0.00000 -0.00842 -0.00846 -0.10591 D31 -0.02327 -0.00050 0.00000 0.00228 0.00228 -0.02100 D32 3.12065 -0.00040 0.00000 0.00204 0.00204 3.12269 D33 3.13136 -0.00006 0.00000 0.00127 0.00127 3.13263 D34 -0.00790 0.00004 0.00000 0.00103 0.00103 -0.00687 D35 -1.01195 0.00064 0.00000 0.01502 0.01450 -0.99745 D36 1.14037 0.00034 0.00000 0.01874 0.01935 1.15973 D37 3.11534 -0.00014 0.00000 0.00990 0.00981 3.12515 D38 -1.78248 -0.00001 0.00000 -0.02835 -0.02835 -1.81083 Item Value Threshold Converged? Maximum Force 0.012028 0.000450 NO RMS Force 0.002443 0.000300 NO Maximum Displacement 0.105045 0.001800 NO RMS Displacement 0.022312 0.001200 NO Predicted change in Energy=-3.777973D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.735893 -1.101472 -0.467738 2 6 0 -1.587511 -1.544399 0.097223 3 6 0 -0.592185 -0.619745 0.634719 4 6 0 -0.873026 0.808242 0.530481 5 6 0 -2.113504 1.220422 -0.116991 6 6 0 -3.007809 0.316091 -0.581995 7 1 0 0.862643 -2.138843 1.078661 8 1 0 -3.485770 -1.793057 -0.852263 9 1 0 -1.373766 -2.608629 0.187855 10 6 0 0.619576 -1.083862 1.081162 11 6 0 0.070065 1.738781 0.881571 12 1 0 -2.295716 2.292451 -0.200951 13 1 0 -3.941618 0.619872 -1.049701 14 1 0 0.891476 1.542399 1.560807 15 8 0 1.468488 1.163415 -0.537289 16 16 0 1.980360 -0.195777 -0.606899 17 8 0 3.246673 -0.695596 -0.175356 18 1 0 -0.022787 2.783667 0.609643 19 1 0 1.243341 -0.531929 1.776801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354306 0.000000 3 C 2.458242 1.461013 0.000000 4 C 2.848459 2.496622 1.459070 0.000000 5 C 2.429318 2.822551 2.503137 1.458732 0.000000 6 C 1.447922 2.437213 2.862066 2.457054 1.354188 7 H 4.051783 2.705520 2.149713 3.463865 4.644534 8 H 1.090167 2.136993 3.458411 3.937660 3.391872 9 H 2.134645 1.089259 2.183166 3.470322 3.911748 10 C 3.695750 2.459972 1.372254 2.472077 3.770281 11 C 4.214389 3.760589 2.462145 1.370616 2.456379 12 H 3.432732 3.913040 3.475810 2.182182 1.090641 13 H 2.180707 3.397252 3.948750 3.456692 2.138366 14 H 4.925733 4.220873 2.780963 2.171180 3.456671 15 O 4.776125 4.132069 2.966419 2.597878 3.607016 16 S 4.804445 3.878695 2.887794 3.231641 4.359513 17 O 6.003442 4.915700 3.924132 4.442033 5.692630 18 H 4.859629 4.630668 3.450805 2.152087 2.709765 19 H 4.603981 3.443806 2.163613 2.797925 4.233863 6 7 8 9 10 6 C 0.000000 7 H 4.874923 0.000000 8 H 2.179448 4.770401 0.000000 9 H 3.437550 2.452705 2.491498 0.000000 10 C 4.228934 1.082623 4.592924 2.663893 0.000000 11 C 3.693154 3.962700 5.303208 4.633127 2.882553 12 H 2.135011 5.590081 4.304859 5.002174 4.641361 13 H 1.087672 5.934759 2.463536 4.306812 5.314864 14 H 4.615177 3.712794 6.009030 4.924159 2.683511 15 O 4.556006 3.726024 5.777941 4.778342 2.896600 16 S 5.014425 2.804624 5.700007 4.207571 2.343071 17 O 6.348812 3.055997 6.854809 5.013988 2.937895 18 H 4.052072 5.023452 5.922484 5.574935 3.948764 19 H 4.935113 1.792904 5.555800 3.699552 1.085185 11 12 13 14 15 11 C 0.000000 12 H 2.659948 0.000000 13 H 4.590792 2.495374 0.000000 14 H 1.083810 3.718139 5.569973 0.000000 15 O 2.073595 3.944246 5.461433 2.208751 0.000000 16 S 3.099562 4.963960 5.994262 2.984271 1.454050 17 O 4.139339 6.296599 7.359787 3.683726 2.597857 18 H 1.083675 2.462633 4.774167 1.811445 2.482855 19 H 2.708162 4.941008 6.016608 2.115018 2.877481 16 17 18 19 16 S 0.000000 17 O 1.428145 0.000000 18 H 3.790733 4.838477 0.000000 19 H 2.517583 2.801971 3.736110 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 -2.719750 -1.138152 -0.450003 2 6 0 -1.565667 -1.555066 0.123076 3 6 0 -0.583610 -0.607354 0.644580 4 6 0 -0.884203 0.814537 0.515135 5 6 0 -2.129897 1.197980 -0.139935 6 6 0 -3.011268 0.273264 -0.589280 7 1 0 0.891916 -2.098035 1.115703 8 1 0 -3.459713 -1.846752 -0.822572 9 1 0 -1.337210 -2.614462 0.232494 10 6 0 0.634212 -1.046655 1.099556 11 6 0 0.045655 1.764129 0.850139 12 1 0 -2.326936 2.265730 -0.242807 13 1 0 -3.948925 0.555761 -1.062594 14 1 0 0.869304 1.591161 1.533021 15 8 0 1.452795 1.183398 -0.557876 16 16 0 1.983546 -0.169559 -0.603379 17 8 0 3.256420 -0.644058 -0.162653 18 1 0 -0.061542 2.802679 0.559837 19 1 0 1.249828 -0.473955 1.785601 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0161164 0.6912067 0.5921953 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4029691722 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\bt1215\Year 3 TS Lab\Diels-Alder Xylylene TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.010382 0.000323 -0.004226 Ang= 1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372808353222E-02 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097194 0.000133155 -0.000047882 2 6 0.000139348 0.000032783 0.000107293 3 6 -0.000406251 0.000161290 -0.000070600 4 6 -0.000558647 -0.000519696 -0.000281830 5 6 0.000165655 0.000023522 0.000147957 6 6 -0.000060904 -0.000179171 -0.000030193 7 1 -0.000038961 -0.000034317 0.000059883 8 1 0.000002921 -0.000000261 -0.000001053 9 1 -0.000001906 0.000001617 -0.000001336 10 6 0.000428005 0.000063523 -0.000119369 11 6 0.000787613 0.000073557 -0.000390996 12 1 -0.000000771 -0.000002218 -0.000002989 13 1 0.000005316 0.000000617 -0.000003772 14 1 0.000040923 0.000020605 0.000084731 15 8 -0.000313496 0.000705707 0.000313938 16 16 0.000028052 -0.000582824 -0.000046731 17 8 0.000045204 -0.000003896 0.000014912 18 1 -0.000095163 0.000132763 0.000139627 19 1 -0.000069746 -0.000026754 0.000128409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787613 RMS 0.000233565 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 0.000603742 RMS 0.000126039 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08024 0.00708 0.00844 0.00907 0.01121 Eigenvalues --- 0.01648 0.01945 0.02274 0.02288 0.02466 Eigenvalues --- 0.02582 0.02784 0.03046 0.03273 0.04478 Eigenvalues --- 0.04921 0.06419 0.07147 0.07896 0.08529 Eigenvalues --- 0.10275 0.10753 0.10945 0.11128 0.11233 Eigenvalues --- 0.11349 0.14281 0.14852 0.15047 0.16489 Eigenvalues --- 0.20436 0.24251 0.25858 0.26250 0.26394 Eigenvalues --- 0.26664 0.27404 0.27514 0.28026 0.28064 Eigenvalues --- 0.29730 0.40639 0.41729 0.42652 0.45655 Eigenvalues --- 0.49664 0.62692 0.63642 0.66712 0.70795 Eigenvalues --- 0.89626 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 D25 1 -0.71224 0.31189 0.26385 0.21109 -0.18214 A29 R7 D28 R9 R6 1 -0.16506 0.16024 -0.13797 0.13789 -0.13517 RFO step: Lambda0=6.868519026D-06 Lambda=-7.15991985D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00327463 RMS(Int)= 0.00000777 Iteration 2 RMS(Cart)= 0.00001232 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55927 0.00010 0.00000 -0.00006 -0.00006 2.55921 R2 2.73618 -0.00010 0.00000 0.00011 0.00011 2.73629 R3 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76091 -0.00011 0.00000 0.00013 0.00013 2.76105 R5 2.05840 0.00000 0.00000 -0.00002 -0.00002 2.05838 R6 2.75724 -0.00023 0.00000 0.00046 0.00046 2.75770 R7 2.59318 0.00030 0.00000 -0.00068 -0.00068 2.59251 R8 2.75660 -0.00014 0.00000 -0.00012 -0.00012 2.75649 R9 2.59009 0.00060 0.00000 0.00002 0.00002 2.59011 R10 2.55905 0.00011 0.00000 0.00001 0.00001 2.55906 R11 2.06101 0.00000 0.00000 -0.00001 -0.00001 2.06100 R12 2.05540 0.00000 0.00000 -0.00001 -0.00001 2.05539 R13 2.04586 0.00002 0.00000 -0.00006 -0.00006 2.04581 R14 2.05070 0.00003 0.00000 -0.00020 -0.00020 2.05050 R15 2.04810 0.00008 0.00000 0.00024 0.00024 2.04835 R16 3.91853 -0.00039 0.00000 0.00481 0.00481 3.92333 R17 2.04785 0.00010 0.00000 0.00019 0.00019 2.04804 R18 2.74776 0.00058 0.00000 -0.00002 -0.00002 2.74774 R19 2.69880 0.00005 0.00000 -0.00048 -0.00048 2.69833 A1 2.10872 -0.00002 0.00000 0.00007 0.00007 2.10880 A2 2.12108 0.00001 0.00000 -0.00001 -0.00001 2.12107 A3 2.05338 0.00001 0.00000 -0.00007 -0.00007 2.05332 A4 2.12252 -0.00003 0.00000 -0.00005 -0.00005 2.12246 A5 2.11839 0.00001 0.00000 0.00006 0.00006 2.11845 A6 2.04210 0.00002 0.00000 0.00000 0.00000 2.04210 A7 2.05104 0.00004 0.00000 -0.00007 -0.00007 2.05096 A8 2.10275 0.00010 0.00000 0.00034 0.00034 2.10309 A9 2.12260 -0.00013 0.00000 -0.00014 -0.00014 2.12245 A10 2.06228 0.00007 0.00000 0.00006 0.00006 2.06233 A11 2.11031 -0.00023 0.00000 -0.00026 -0.00026 2.11004 A12 2.10248 0.00017 0.00000 0.00051 0.00050 2.10299 A13 2.12388 -0.00003 0.00000 -0.00006 -0.00006 2.12382 A14 2.04202 0.00002 0.00000 0.00003 0.00003 2.04206 A15 2.11723 0.00001 0.00000 0.00003 0.00003 2.11725 A16 2.09750 -0.00003 0.00000 0.00007 0.00007 2.09757 A17 2.05851 0.00001 0.00000 -0.00006 -0.00006 2.05845 A18 2.12718 0.00001 0.00000 -0.00002 -0.00002 2.12716 A19 2.12596 -0.00003 0.00000 0.00033 0.00033 2.12629 A20 2.14612 -0.00005 0.00000 0.00046 0.00046 2.14658 A21 1.94771 0.00001 0.00000 0.00022 0.00022 1.94793 A22 2.16398 -0.00005 0.00000 0.00027 0.00027 2.16426 A23 1.67135 -0.00004 0.00000 0.00160 0.00160 1.67295 A24 2.13103 0.00006 0.00000 0.00033 0.00033 2.13136 A25 1.43784 0.00003 0.00000 -0.00352 -0.00352 1.43432 A26 1.97894 -0.00002 0.00000 -0.00082 -0.00082 1.97812 A27 1.72503 0.00013 0.00000 0.00321 0.00321 1.72824 A28 2.12885 -0.00022 0.00000 -0.00083 -0.00083 2.12802 A29 2.24570 -0.00003 0.00000 0.00099 0.00099 2.24669 D1 0.02042 0.00000 0.00000 -0.00027 -0.00027 0.02015 D2 3.14152 -0.00001 0.00000 -0.00018 -0.00018 3.14134 D3 -3.12217 0.00000 0.00000 -0.00015 -0.00015 -3.12232 D4 -0.00106 0.00000 0.00000 -0.00006 -0.00006 -0.00113 D5 -0.00495 0.00001 0.00000 0.00011 0.00011 -0.00484 D6 3.13463 0.00000 0.00000 0.00016 0.00016 3.13480 D7 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D8 -0.00600 0.00000 0.00000 0.00005 0.00005 -0.00595 D9 -0.00986 -0.00001 0.00000 -0.00021 -0.00021 -0.01007 D10 -3.02838 -0.00002 0.00000 -0.00136 -0.00136 -3.02974 D11 -3.13182 0.00000 0.00000 -0.00029 -0.00029 -3.13211 D12 0.13285 -0.00001 0.00000 -0.00144 -0.00144 0.13141 D13 -0.01488 0.00002 0.00000 0.00081 0.00081 -0.01407 D14 -3.02053 -0.00002 0.00000 -0.00172 -0.00172 -3.02225 D15 3.00215 0.00004 0.00000 0.00201 0.00201 3.00416 D16 -0.00350 0.00001 0.00000 -0.00052 -0.00052 -0.00402 D17 -0.03360 -0.00006 0.00000 -0.00007 -0.00007 -0.03367 D18 -2.76847 0.00013 0.00000 -0.00324 -0.00324 -2.77171 D19 -3.04699 -0.00008 0.00000 -0.00128 -0.00128 -3.04826 D20 0.50133 0.00011 0.00000 -0.00445 -0.00445 0.49688 D21 0.03056 -0.00002 0.00000 -0.00100 -0.00100 0.02956 D22 -3.12257 0.00000 0.00000 -0.00062 -0.00062 -3.12319 D23 3.03684 -0.00001 0.00000 0.00146 0.00146 3.03830 D24 -0.11629 0.00000 0.00000 0.00184 0.00184 -0.11445 D25 -0.40027 -0.00001 0.00000 0.00519 0.00519 -0.39507 D26 1.07772 -0.00001 0.00000 0.00202 0.00202 1.07975 D27 2.89661 0.00013 0.00000 0.00707 0.00707 2.90368 D28 2.88040 -0.00004 0.00000 0.00264 0.00264 2.88303 D29 -1.92480 -0.00004 0.00000 -0.00053 -0.00053 -1.92533 D30 -0.10591 0.00010 0.00000 0.00452 0.00452 -0.10140 D31 -0.02100 0.00001 0.00000 0.00054 0.00054 -0.02046 D32 3.12269 0.00001 0.00000 0.00048 0.00048 3.12317 D33 3.13263 -0.00001 0.00000 0.00014 0.00014 3.13277 D34 -0.00687 0.00000 0.00000 0.00008 0.00008 -0.00679 D35 -0.99745 0.00012 0.00000 0.00610 0.00610 -0.99135 D36 1.15973 0.00007 0.00000 0.00611 0.00611 1.16584 D37 3.12515 0.00004 0.00000 0.00462 0.00461 3.12976 D38 -1.81083 -0.00001 0.00000 -0.00688 -0.00688 -1.81772 Item Value Threshold Converged? Maximum Force 0.000604 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.016462 0.001800 NO RMS Displacement 0.003279 0.001200 NO Predicted change in Energy=-1.454131D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.735600 -1.101932 -0.468142 2 6 0 -1.587672 -1.544767 0.097733 3 6 0 -0.592455 -0.619910 0.635269 4 6 0 -0.873008 0.808283 0.529690 5 6 0 -2.113365 1.220212 -0.118035 6 6 0 -3.007394 0.315653 -0.583143 7 1 0 0.861143 -2.138563 1.083982 8 1 0 -3.485333 -1.793581 -0.852818 9 1 0 -1.374122 -2.608966 0.189070 10 6 0 0.618160 -1.083590 1.084166 11 6 0 0.069527 1.738669 0.882711 12 1 0 -2.295582 2.292200 -0.202449 13 1 0 -3.940956 0.619225 -1.051461 14 1 0 0.892094 1.541209 1.560440 15 8 0 1.473316 1.166721 -0.535951 16 16 0 1.980794 -0.193843 -0.610573 17 8 0 3.246023 -0.699974 -0.184067 18 1 0 -0.025249 2.784795 0.615854 19 1 0 1.242714 -0.529813 1.777462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354273 0.000000 3 C 2.458238 1.461083 0.000000 4 C 2.848480 2.496833 1.459312 0.000000 5 C 2.429425 2.822768 2.503334 1.458670 0.000000 6 C 1.447980 2.437287 2.862121 2.456967 1.354194 7 H 4.052191 2.705915 2.149558 3.463874 4.644773 8 H 1.090162 2.136954 3.458418 3.937673 3.391924 9 H 2.134643 1.089250 2.183219 3.470552 3.911956 10 C 3.695633 2.459965 1.371895 2.471884 3.770149 11 C 4.214565 3.760778 2.462182 1.370626 2.456687 12 H 3.432833 3.913255 3.476032 2.182145 1.090636 13 H 2.180718 3.397272 3.948794 3.456601 2.138354 14 H 4.925597 4.220427 2.780335 2.171454 3.457326 15 O 4.781878 4.138040 2.971736 2.601789 3.611343 16 S 4.805131 3.880805 2.890548 3.232436 4.359390 17 O 6.001839 4.915048 3.925765 4.444176 5.693374 18 H 4.860833 4.631925 3.451683 2.152376 2.710488 19 H 4.604024 3.444228 2.163462 2.797091 4.233056 6 7 8 9 10 6 C 0.000000 7 H 4.875251 0.000000 8 H 2.179453 4.770961 0.000000 9 H 3.437629 2.453275 2.491505 0.000000 10 C 4.228764 1.082594 4.592891 2.664049 0.000000 11 C 3.693393 3.962335 5.303384 4.633271 2.882140 12 H 2.135027 5.590303 4.304891 5.002380 4.641253 13 H 1.087665 5.935122 2.463470 4.306829 5.314699 14 H 4.615511 3.710619 6.008869 4.923449 2.681688 15 O 4.561065 3.731466 5.783770 4.784284 2.901718 16 S 5.014216 2.811951 5.700561 4.210429 2.349587 17 O 6.347912 3.060251 6.852325 5.012905 2.942998 18 H 4.053079 5.024370 5.923741 5.576223 3.949392 19 H 4.934642 1.792927 5.556070 3.700500 1.085079 11 12 13 14 15 11 C 0.000000 12 H 2.660397 0.000000 13 H 4.591095 2.495380 0.000000 14 H 1.083939 3.719280 5.570499 0.000000 15 O 2.076139 3.947471 5.466247 2.207469 0.000000 16 S 3.101200 4.963303 5.993546 2.984790 1.454041 17 O 4.144288 6.297843 7.358351 3.688792 2.598242 18 H 1.083778 2.463064 4.775186 1.811150 2.488075 19 H 2.706097 4.939974 6.016106 2.111674 2.878070 16 17 18 19 16 S 0.000000 17 O 1.427893 0.000000 18 H 3.794814 4.846102 0.000000 19 H 2.521973 2.808879 3.734125 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 -2.719623 -1.138205 -0.451581 2 6 0 -1.566662 -1.555133 0.123664 3 6 0 -0.584982 -0.607308 0.645865 4 6 0 -0.884796 0.814805 0.514340 5 6 0 -2.129627 1.198110 -0.142311 6 6 0 -3.010520 0.273255 -0.592324 7 1 0 0.888459 -2.097709 1.123649 8 1 0 -3.459260 -1.846794 -0.824799 9 1 0 -1.338780 -2.614514 0.234337 10 6 0 0.631129 -1.046316 1.104606 11 6 0 0.044423 1.764136 0.851887 12 1 0 -2.326296 2.265828 -0.246160 13 1 0 -3.947392 0.555628 -1.067247 14 1 0 0.868536 1.590082 1.534138 15 8 0 1.458103 1.186099 -0.554432 16 16 0 1.984183 -0.168530 -0.603989 17 8 0 3.255515 -0.649633 -0.166802 18 1 0 -0.064173 2.803927 0.566203 19 1 0 1.246990 -0.471747 1.788699 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0121079 0.6907924 0.5919444 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3227414776 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\bt1215\Year 3 TS Lab\Diels-Alder Xylylene TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000054 0.000207 0.000171 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372769679075E-02 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008076 0.000010079 -0.000002916 2 6 0.000009615 0.000000953 0.000006607 3 6 -0.000004683 0.000018229 -0.000021956 4 6 -0.000040611 -0.000019414 -0.000003835 5 6 0.000011919 -0.000002499 0.000011732 6 6 -0.000002306 -0.000014264 -0.000001731 7 1 0.000008977 0.000014679 -0.000015784 8 1 0.000000480 0.000000108 -0.000000094 9 1 0.000000513 -0.000000053 -0.000000609 10 6 0.000057899 0.000024826 -0.000022842 11 6 0.000078845 0.000009862 -0.000043845 12 1 -0.000000196 -0.000000377 -0.000000205 13 1 0.000000026 0.000000240 -0.000000081 14 1 -0.000009714 0.000000911 0.000007472 15 8 -0.000014118 0.000024120 0.000061081 16 16 -0.000055517 -0.000061921 0.000038434 17 8 -0.000010156 -0.000000535 0.000003503 18 1 -0.000021777 0.000001974 -0.000002941 19 1 -0.000001120 -0.000006919 -0.000011992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078845 RMS 0.000023250 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 0.000251028 RMS 0.000057296 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06953 0.00472 0.00748 0.00895 0.01118 Eigenvalues --- 0.01648 0.01826 0.02236 0.02284 0.02408 Eigenvalues --- 0.02606 0.02769 0.03046 0.03265 0.04480 Eigenvalues --- 0.04915 0.06433 0.07146 0.07873 0.08531 Eigenvalues --- 0.10276 0.10754 0.10946 0.11132 0.11233 Eigenvalues --- 0.11391 0.14282 0.14852 0.15045 0.16489 Eigenvalues --- 0.20441 0.24182 0.25846 0.26250 0.26391 Eigenvalues --- 0.26651 0.27403 0.27514 0.28025 0.28063 Eigenvalues --- 0.29624 0.40637 0.41730 0.42630 0.45649 Eigenvalues --- 0.49675 0.62699 0.63642 0.66719 0.70796 Eigenvalues --- 0.89804 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 A29 1 -0.72658 0.30951 0.26439 0.21033 -0.16708 D25 R7 R9 R6 D28 1 -0.16561 0.15718 0.13683 -0.13415 -0.13391 RFO step: Lambda0=6.145177934D-07 Lambda=-9.65466069D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00153092 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55921 0.00001 0.00000 -0.00002 -0.00002 2.55918 R2 2.73629 0.00000 0.00000 0.00003 0.00003 2.73632 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76105 -0.00001 0.00000 0.00002 0.00002 2.76107 R5 2.05838 0.00000 0.00000 0.00001 0.00001 2.05840 R6 2.75770 -0.00006 0.00000 0.00013 0.00013 2.75783 R7 2.59251 0.00003 0.00000 -0.00004 -0.00004 2.59246 R8 2.75649 -0.00002 0.00000 0.00008 0.00008 2.75657 R9 2.59011 -0.00002 0.00000 -0.00019 -0.00019 2.58992 R10 2.55906 0.00001 0.00000 -0.00004 -0.00004 2.55902 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.04581 -0.00001 0.00000 0.00001 0.00001 2.04581 R14 2.05050 -0.00001 0.00000 0.00001 0.00001 2.05051 R15 2.04835 0.00000 0.00000 -0.00006 -0.00006 2.04829 R16 3.92333 -0.00011 0.00000 0.00335 0.00335 3.92669 R17 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R18 2.74774 0.00003 0.00000 -0.00019 -0.00019 2.74755 R19 2.69833 -0.00001 0.00000 -0.00003 -0.00003 2.69830 A1 2.10880 0.00000 0.00000 -0.00002 -0.00002 2.10878 A2 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 A3 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 A4 2.12246 -0.00002 0.00000 0.00001 0.00001 2.12248 A5 2.11845 0.00001 0.00000 0.00000 0.00000 2.11845 A6 2.04210 0.00001 0.00000 -0.00001 -0.00001 2.04209 A7 2.05096 0.00001 0.00000 0.00004 0.00004 2.05100 A8 2.10309 0.00005 0.00000 -0.00007 -0.00007 2.10303 A9 2.12245 -0.00006 0.00000 0.00004 0.00004 2.12249 A10 2.06233 0.00003 0.00000 -0.00010 -0.00010 2.06223 A11 2.11004 -0.00016 0.00000 0.00017 0.00017 2.11022 A12 2.10299 0.00013 0.00000 -0.00001 -0.00001 2.10298 A13 2.12382 -0.00002 0.00000 0.00005 0.00005 2.12387 A14 2.04206 0.00001 0.00000 -0.00003 -0.00003 2.04202 A15 2.11725 0.00001 0.00000 -0.00001 -0.00001 2.11724 A16 2.09757 0.00000 0.00000 0.00002 0.00002 2.09759 A17 2.05845 0.00000 0.00000 -0.00002 -0.00002 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A19 2.12629 0.00001 0.00000 0.00007 0.00007 2.12637 A20 2.14658 0.00001 0.00000 0.00002 0.00002 2.14660 A21 1.94793 0.00000 0.00000 0.00003 0.00003 1.94796 A22 2.16426 -0.00003 0.00000 0.00027 0.00027 2.16453 A23 1.67295 -0.00023 0.00000 0.00001 0.00001 1.67295 A24 2.13136 0.00003 0.00000 -0.00026 -0.00026 2.13111 A25 1.43432 0.00001 0.00000 -0.00209 -0.00209 1.43223 A26 1.97812 0.00001 0.00000 0.00009 0.00009 1.97821 A27 1.72824 0.00018 0.00000 0.00139 0.00139 1.72963 A28 2.12802 -0.00025 0.00000 0.00024 0.00024 2.12826 A29 2.24669 0.00001 0.00000 0.00029 0.00029 2.24698 D1 0.02015 0.00001 0.00000 0.00001 0.00001 0.02016 D2 3.14134 0.00002 0.00000 0.00007 0.00007 3.14141 D3 -3.12232 0.00000 0.00000 -0.00002 -0.00002 -3.12234 D4 -0.00113 0.00001 0.00000 0.00004 0.00004 -0.00109 D5 -0.00484 -0.00001 0.00000 -0.00003 -0.00003 -0.00486 D6 3.13480 -0.00001 0.00000 -0.00003 -0.00003 3.13476 D7 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D8 -0.00595 0.00000 0.00000 0.00000 0.00000 -0.00596 D9 -0.01007 0.00000 0.00000 -0.00001 -0.00001 -0.01008 D10 -3.02974 0.00004 0.00000 -0.00010 -0.00010 -3.02984 D11 -3.13211 0.00000 0.00000 -0.00007 -0.00007 -3.13218 D12 0.13141 0.00003 0.00000 -0.00016 -0.00016 0.13124 D13 -0.01407 -0.00002 0.00000 0.00001 0.00001 -0.01406 D14 -3.02225 0.00000 0.00000 -0.00050 -0.00050 -3.02275 D15 3.00416 -0.00005 0.00000 0.00010 0.00010 3.00426 D16 -0.00402 -0.00003 0.00000 -0.00041 -0.00041 -0.00443 D17 -0.03367 0.00000 0.00000 -0.00010 -0.00010 -0.03377 D18 -2.77171 -0.00002 0.00000 -0.00049 -0.00049 -2.77221 D19 -3.04826 0.00003 0.00000 -0.00020 -0.00020 -3.04846 D20 0.49688 0.00001 0.00000 -0.00059 -0.00059 0.49629 D21 0.02956 0.00003 0.00000 -0.00002 -0.00002 0.02954 D22 -3.12319 0.00002 0.00000 0.00001 0.00001 -3.12318 D23 3.03830 -0.00001 0.00000 0.00050 0.00050 3.03880 D24 -0.11445 -0.00002 0.00000 0.00053 0.00053 -0.11391 D25 -0.39507 -0.00002 0.00000 0.00136 0.00136 -0.39371 D26 1.07975 -0.00015 0.00000 -0.00114 -0.00114 1.07861 D27 2.90368 -0.00008 0.00000 0.00048 0.00048 2.90416 D28 2.88303 0.00001 0.00000 0.00085 0.00085 2.88388 D29 -1.92533 -0.00013 0.00000 -0.00165 -0.00165 -1.92698 D30 -0.10140 -0.00005 0.00000 -0.00003 -0.00003 -0.10143 D31 -0.02046 -0.00001 0.00000 0.00003 0.00003 -0.02043 D32 3.12317 -0.00001 0.00000 0.00004 0.00004 3.12321 D33 3.13277 0.00000 0.00000 -0.00001 -0.00001 3.13276 D34 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00679 D35 -0.99135 0.00004 0.00000 0.00401 0.00401 -0.98734 D36 1.16584 0.00003 0.00000 0.00422 0.00422 1.17005 D37 3.12976 0.00002 0.00000 0.00395 0.00395 3.13371 D38 -1.81772 0.00002 0.00000 -0.00427 -0.00427 -1.82198 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.008785 0.001800 NO RMS Displacement 0.001530 0.001200 NO Predicted change in Energy=-1.754836D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.735123 -1.102045 -0.468371 2 6 0 -1.587098 -1.544537 0.097550 3 6 0 -0.592219 -0.619394 0.635248 4 6 0 -0.873191 0.808793 0.529788 5 6 0 -2.113696 1.220296 -0.118024 6 6 0 -3.007360 0.315480 -0.583278 7 1 0 0.861689 -2.137721 1.084196 8 1 0 -3.484597 -1.793899 -0.853183 9 1 0 -1.373169 -2.608676 0.188764 10 6 0 0.618423 -1.082809 1.084279 11 6 0 0.068622 1.739522 0.883444 12 1 0 -2.296279 2.292229 -0.202389 13 1 0 -3.940981 0.618775 -1.051675 14 1 0 0.891668 1.542307 1.560613 15 8 0 1.475633 1.166455 -0.534172 16 16 0 1.980011 -0.195054 -0.610638 17 8 0 3.244696 -0.704623 -0.186679 18 1 0 -0.026971 2.785663 0.616925 19 1 0 1.242977 -0.528730 1.777344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354262 0.000000 3 C 2.458244 1.461093 0.000000 4 C 2.848581 2.496929 1.459378 0.000000 5 C 2.429441 2.822778 2.503352 1.458715 0.000000 6 C 1.447997 2.437280 2.862115 2.457022 1.354175 7 H 4.052177 2.705901 2.149586 3.463974 4.644839 8 H 1.090163 2.136955 3.458430 3.937773 3.391932 9 H 2.134638 1.089256 2.183225 3.470644 3.911972 10 C 3.695587 2.459909 1.371873 2.471948 3.770186 11 C 4.214604 3.760862 2.462275 1.370526 2.456633 12 H 3.432846 3.913269 3.476062 2.182166 1.090640 13 H 2.180724 3.397263 3.948794 3.456656 2.138340 14 H 4.925747 4.220597 2.780499 2.171490 3.457416 15 O 4.783397 4.138704 2.972005 2.603250 3.613774 16 S 4.803681 3.879033 2.889405 3.232497 4.359395 17 O 5.999627 4.912482 3.924888 4.445306 5.694067 18 H 4.860682 4.631887 3.451703 2.152138 2.710157 19 H 4.604042 3.444256 2.163457 2.797057 4.233056 6 7 8 9 10 6 C 0.000000 7 H 4.875265 0.000000 8 H 2.179469 4.770938 0.000000 9 H 3.437633 2.453199 2.491514 0.000000 10 C 4.228743 1.082597 4.592841 2.663955 0.000000 11 C 3.693350 3.962609 5.303424 4.633376 2.882390 12 H 2.135006 5.590396 4.304890 5.002400 4.641324 13 H 1.087672 5.935137 2.463470 4.306830 5.314683 14 H 4.615604 3.710860 6.009025 4.923629 2.681938 15 O 4.563310 3.730097 5.785270 4.784341 2.900583 16 S 5.013508 2.810171 5.698866 4.208138 2.348355 17 O 6.347134 3.057388 6.849390 5.009097 2.942052 18 H 4.052779 5.024716 5.923579 5.576241 3.949687 19 H 4.934632 1.792954 5.556103 3.700538 1.085085 11 12 13 14 15 11 C 0.000000 12 H 2.660315 0.000000 13 H 4.591042 2.495351 0.000000 14 H 1.083908 3.719350 5.570588 0.000000 15 O 2.077913 3.950288 5.468772 2.206900 0.000000 16 S 3.102946 4.963860 5.992910 2.986176 1.453943 17 O 4.148067 6.299506 7.357551 3.693030 2.598320 18 H 1.083781 2.462623 4.774841 1.811181 2.490919 19 H 2.706129 4.939989 6.016106 2.111773 2.875915 16 17 18 19 16 S 0.000000 17 O 1.427876 0.000000 18 H 3.797310 4.850946 0.000000 19 H 2.521312 2.809840 3.734239 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 -2.718281 -1.140224 -0.450778 2 6 0 -1.565024 -1.555357 0.125147 3 6 0 -0.584391 -0.605976 0.646518 4 6 0 -0.885561 0.815769 0.513401 5 6 0 -2.130706 1.197037 -0.143941 6 6 0 -3.010549 0.270808 -0.593125 7 1 0 0.890291 -2.094489 1.126476 8 1 0 -3.457130 -1.849953 -0.823391 9 1 0 -1.336067 -2.614391 0.236972 10 6 0 0.631976 -1.043359 1.106064 11 6 0 0.042246 1.766466 0.850580 12 1 0 -2.328443 2.264442 -0.249024 13 1 0 -3.947602 0.551714 -1.068575 14 1 0 0.866863 1.594008 1.532580 15 8 0 1.459736 1.186673 -0.553801 16 16 0 1.983648 -0.168685 -0.603527 17 8 0 3.254756 -0.651913 -0.168089 18 1 0 -0.067827 2.805857 0.563996 19 1 0 1.247358 -0.467276 1.789324 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111211 0.6909312 0.5919685 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3169331593 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\bt1215\Year 3 TS Lab\Diels-Alder Xylylene TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000567 0.000026 -0.000170 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372771699324E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002927 -0.000002806 -0.000000436 2 6 -0.000002769 -0.000000620 -0.000000999 3 6 0.000002495 -0.000004476 0.000003463 4 6 -0.000002592 0.000002913 0.000020914 5 6 -0.000002215 0.000000474 -0.000004798 6 6 0.000000496 0.000004074 0.000000009 7 1 -0.000003121 -0.000005976 0.000003648 8 1 -0.000000170 -0.000000120 0.000000319 9 1 -0.000000953 -0.000000046 0.000001518 10 6 -0.000012536 -0.000004336 0.000003711 11 6 0.000001050 -0.000005662 -0.000010489 12 1 -0.000000616 0.000000004 0.000001098 13 1 -0.000000207 -0.000000002 0.000000623 14 1 -0.000007081 -0.000003239 0.000009784 15 8 -0.000013051 0.000001571 -0.000008289 16 16 0.000029696 0.000020280 -0.000032825 17 8 0.000000873 -0.000000894 0.000007455 18 1 0.000012416 0.000000281 -0.000006648 19 1 -0.000004644 -0.000001417 0.000011941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032825 RMS 0.000008531 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 0.000106760 RMS 0.000022748 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07914 0.00585 0.00758 0.00894 0.01118 Eigenvalues --- 0.01658 0.01926 0.02264 0.02282 0.02441 Eigenvalues --- 0.02610 0.02782 0.03046 0.03278 0.04474 Eigenvalues --- 0.04925 0.06434 0.07147 0.07909 0.08538 Eigenvalues --- 0.10278 0.10756 0.10946 0.11138 0.11233 Eigenvalues --- 0.11463 0.14282 0.14852 0.15046 0.16489 Eigenvalues --- 0.20452 0.24352 0.25872 0.26250 0.26394 Eigenvalues --- 0.26670 0.27407 0.27514 0.28032 0.28066 Eigenvalues --- 0.29700 0.40640 0.41733 0.42668 0.45655 Eigenvalues --- 0.49693 0.62785 0.63642 0.66728 0.70807 Eigenvalues --- 0.90237 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 D25 1 -0.73834 0.29077 0.24737 0.21121 -0.17452 A29 R7 D28 R9 R6 1 -0.16122 0.15728 -0.13963 0.13807 -0.13472 RFO step: Lambda0=4.813062075D-08 Lambda=-1.82118628D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051346 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76107 0.00000 0.00000 0.00003 0.00003 2.76109 R5 2.05840 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75783 0.00002 0.00000 0.00001 0.00001 2.75784 R7 2.59246 -0.00001 0.00000 -0.00005 -0.00005 2.59242 R8 2.75657 0.00001 0.00000 -0.00001 -0.00001 2.75656 R9 2.58992 0.00001 0.00000 0.00002 0.00002 2.58994 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04581 0.00001 0.00000 -0.00001 -0.00001 2.04580 R14 2.05051 0.00000 0.00000 -0.00002 -0.00002 2.05049 R15 2.04829 0.00000 0.00000 0.00001 0.00001 2.04830 R16 3.92669 0.00003 0.00000 -0.00083 -0.00083 3.92586 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.74755 -0.00001 0.00000 -0.00001 -0.00001 2.74754 R19 2.69830 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.10878 0.00000 0.00000 0.00001 0.00001 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12248 0.00001 0.00000 0.00001 0.00001 2.12249 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04207 A7 2.05100 0.00000 0.00000 -0.00003 -0.00003 2.05097 A8 2.10303 -0.00002 0.00000 0.00000 0.00000 2.10302 A9 2.12249 0.00002 0.00000 0.00003 0.00003 2.12252 A10 2.06223 -0.00001 0.00000 0.00002 0.00002 2.06225 A11 2.11022 0.00005 0.00000 -0.00006 -0.00006 2.11015 A12 2.10298 -0.00004 0.00000 0.00001 0.00001 2.10299 A13 2.12387 0.00001 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A16 2.09759 0.00000 0.00000 -0.00001 -0.00001 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A19 2.12637 0.00000 0.00000 0.00000 0.00000 2.12637 A20 2.14660 0.00000 0.00000 0.00004 0.00004 2.14663 A21 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.16453 0.00000 0.00000 -0.00015 -0.00015 2.16438 A23 1.67295 0.00010 0.00000 0.00009 0.00009 1.67304 A24 2.13111 -0.00001 0.00000 0.00010 0.00010 2.13121 A25 1.43223 0.00000 0.00000 0.00073 0.00073 1.43296 A26 1.97821 0.00000 0.00000 0.00002 0.00002 1.97823 A27 1.72963 -0.00008 0.00000 -0.00065 -0.00065 1.72898 A28 2.12826 0.00011 0.00000 -0.00001 -0.00001 2.12825 A29 2.24698 0.00000 0.00000 -0.00004 -0.00004 2.24695 D1 0.02016 0.00000 0.00000 -0.00003 -0.00003 0.02013 D2 3.14141 -0.00001 0.00000 -0.00008 -0.00008 3.14134 D3 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00109 0.00000 0.00000 -0.00004 -0.00004 -0.00113 D5 -0.00486 0.00000 0.00000 0.00002 0.00002 -0.00484 D6 3.13476 0.00000 0.00000 0.00004 0.00004 3.13481 D7 3.13760 0.00000 0.00000 -0.00002 -0.00002 3.13759 D8 -0.00596 0.00000 0.00000 0.00001 0.00001 -0.00595 D9 -0.01008 0.00000 0.00000 0.00004 0.00004 -0.01004 D10 -3.02984 -0.00002 0.00000 0.00003 0.00003 -3.02981 D11 -3.13218 0.00000 0.00000 0.00008 0.00008 -3.13210 D12 0.13124 -0.00001 0.00000 0.00007 0.00007 0.13131 D13 -0.01406 0.00001 0.00000 -0.00002 -0.00002 -0.01408 D14 -3.02275 0.00000 0.00000 0.00027 0.00027 -3.02247 D15 3.00426 0.00002 0.00000 -0.00002 -0.00002 3.00425 D16 -0.00443 0.00002 0.00000 0.00028 0.00028 -0.00415 D17 -0.03377 0.00000 0.00000 0.00018 0.00018 -0.03360 D18 -2.77221 0.00002 0.00000 0.00003 0.00003 -2.77217 D19 -3.04846 -0.00001 0.00000 0.00017 0.00017 -3.04829 D20 0.49629 0.00000 0.00000 0.00003 0.00003 0.49632 D21 0.02954 -0.00001 0.00000 0.00001 0.00001 0.02954 D22 -3.12318 -0.00001 0.00000 -0.00004 -0.00004 -3.12321 D23 3.03880 0.00000 0.00000 -0.00029 -0.00029 3.03851 D24 -0.11391 0.00000 0.00000 -0.00034 -0.00034 -0.11425 D25 -0.39371 -0.00001 0.00000 -0.00065 -0.00065 -0.39436 D26 1.07861 0.00006 0.00000 0.00028 0.00028 1.07889 D27 2.90416 0.00003 0.00000 -0.00041 -0.00041 2.90375 D28 2.88388 -0.00001 0.00000 -0.00035 -0.00035 2.88354 D29 -1.92698 0.00005 0.00000 0.00058 0.00058 -1.92640 D30 -0.10143 0.00002 0.00000 -0.00011 -0.00011 -0.10154 D31 -0.02043 0.00000 0.00000 0.00000 0.00000 -0.02043 D32 3.12321 0.00000 0.00000 -0.00003 -0.00003 3.12318 D33 3.13276 0.00000 0.00000 0.00004 0.00004 3.13280 D34 -0.00679 0.00000 0.00000 0.00001 0.00001 -0.00677 D35 -0.98734 -0.00001 0.00000 -0.00123 -0.00123 -0.98858 D36 1.17005 -0.00001 0.00000 -0.00137 -0.00137 1.16869 D37 3.13371 -0.00001 0.00000 -0.00121 -0.00121 3.13250 D38 -1.82198 0.00001 0.00000 0.00169 0.00169 -1.82030 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002765 0.001800 NO RMS Displacement 0.000514 0.001200 YES Predicted change in Energy=-6.699400D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.735262 -1.102013 -0.468321 2 6 0 -1.587291 -1.544608 0.097613 3 6 0 -0.592301 -0.619558 0.635306 4 6 0 -0.873172 0.808655 0.529840 5 6 0 -2.113635 1.220272 -0.117972 6 6 0 -3.007380 0.315540 -0.583228 7 1 0 0.861492 -2.138010 1.084076 8 1 0 -3.484806 -1.793798 -0.853121 9 1 0 -1.373489 -2.608766 0.188890 10 6 0 0.618275 -1.083091 1.084312 11 6 0 0.068891 1.739262 0.883196 12 1 0 -2.296134 2.292222 -0.202298 13 1 0 -3.940985 0.618914 -1.051600 14 1 0 0.891723 1.541961 1.560611 15 8 0 1.474996 1.166556 -0.534822 16 16 0 1.980418 -0.194586 -0.610781 17 8 0 3.245132 -0.703160 -0.185733 18 1 0 -0.026338 2.785364 0.616392 19 1 0 1.242903 -0.529126 1.777383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354256 0.000000 3 C 2.458259 1.461107 0.000000 4 C 2.848572 2.496924 1.459385 0.000000 5 C 2.429439 2.822778 2.503369 1.458711 0.000000 6 C 1.448002 2.437283 2.862139 2.457017 1.354173 7 H 4.052144 2.705878 2.149560 3.463967 4.644821 8 H 1.090162 2.136950 3.458444 3.937763 3.391928 9 H 2.134633 1.089255 2.183229 3.470638 3.911971 10 C 3.695570 2.459897 1.371847 2.471954 3.770186 11 C 4.214584 3.760835 2.462246 1.370537 2.456645 12 H 3.432847 3.913268 3.476074 2.182159 1.090639 13 H 2.180727 3.397262 3.948816 3.456650 2.138341 14 H 4.925666 4.220519 2.780410 2.171424 3.457355 15 O 4.783001 4.138597 2.972056 2.602977 3.613159 16 S 4.804306 3.879810 2.890020 3.232721 4.359582 17 O 6.000338 4.913311 3.925174 4.445003 5.693906 18 H 4.860717 4.631885 3.451690 2.152207 2.710278 19 H 4.604040 3.444245 2.163444 2.797104 4.233097 6 7 8 9 10 6 C 0.000000 7 H 4.875242 0.000000 8 H 2.179469 4.770904 0.000000 9 H 3.437635 2.453184 2.491510 0.000000 10 C 4.228739 1.082593 4.592823 2.663942 0.000000 11 C 3.693349 3.962551 5.303402 4.633343 2.882351 12 H 2.135007 5.590377 4.304889 5.002398 4.641323 13 H 1.087670 5.935110 2.463467 4.306828 5.314677 14 H 4.615535 3.710820 6.008943 4.923549 2.681890 15 O 4.562704 3.730599 5.784863 4.784420 2.901116 16 S 5.013893 2.810949 5.699551 4.209089 2.349088 17 O 6.347414 3.058259 6.850326 5.010323 2.942404 18 H 4.052867 5.024597 5.923613 5.576218 3.949610 19 H 4.934658 1.792945 5.556093 3.700502 1.085073 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591048 2.495358 0.000000 14 H 1.083915 3.719297 5.570523 0.000000 15 O 2.077474 3.949572 5.468073 2.207255 0.000000 16 S 3.102527 4.963866 5.993256 2.985933 1.453935 17 O 4.146871 6.299064 7.357845 3.691723 2.598284 18 H 1.083781 2.462806 4.774952 1.811198 2.489947 19 H 2.706189 4.940033 6.016131 2.111805 2.876716 16 17 18 19 16 S 0.000000 17 O 1.427871 0.000000 18 H 3.796462 4.849300 0.000000 19 H 2.521740 2.809454 3.734262 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 -2.718722 -1.139564 -0.451134 2 6 0 -1.565598 -1.555288 0.124616 3 6 0 -0.584631 -0.606426 0.646345 4 6 0 -0.885387 0.815467 0.513798 5 6 0 -2.130419 1.197390 -0.143369 6 6 0 -3.010559 0.271619 -0.592909 7 1 0 0.889617 -2.095589 1.125501 8 1 0 -3.457807 -1.848911 -0.824007 9 1 0 -1.337001 -2.614437 0.236075 10 6 0 0.631584 -1.044384 1.105669 11 6 0 0.042892 1.765697 0.851042 12 1 0 -2.327836 2.264899 -0.247980 13 1 0 -3.947545 0.553004 -1.068205 14 1 0 0.867270 1.592698 1.533203 15 8 0 1.459314 1.186493 -0.554009 16 16 0 1.983961 -0.168570 -0.603788 17 8 0 3.254983 -0.651240 -0.167499 18 1 0 -0.066592 2.805189 0.564594 19 1 0 1.247182 -0.468825 1.789155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113408 0.6908508 0.5919397 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3155845373 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\bt1215\Year 3 TS Lab\Diels-Alder Xylylene TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000194 0.000001 0.000057 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778180036E-02 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001034 0.000001308 -0.000000412 2 6 0.000001268 0.000000275 0.000000881 3 6 -0.000003420 0.000001815 -0.000001596 4 6 -0.000004241 -0.000005590 -0.000001437 5 6 0.000001723 0.000000643 0.000001461 6 6 -0.000000451 -0.000001844 -0.000000319 7 1 0.000000249 0.000000493 -0.000000380 8 1 0.000000030 0.000000016 -0.000000021 9 1 0.000000045 0.000000006 -0.000000115 10 6 0.000005003 0.000001360 -0.000000911 11 6 0.000007825 0.000001484 -0.000005480 12 1 0.000000003 -0.000000023 -0.000000028 13 1 0.000000026 -0.000000001 -0.000000041 14 1 -0.000000346 -0.000000140 0.000001185 15 8 -0.000003933 0.000007136 0.000003840 16 16 -0.000001785 -0.000006973 0.000002242 17 8 -0.000000201 -0.000000177 0.000000375 18 1 -0.000000606 0.000000392 0.000001141 19 1 -0.000000153 -0.000000182 -0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007825 RMS 0.000002467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014605 RMS 0.000003032 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07788 0.00567 0.00757 0.00892 0.01118 Eigenvalues --- 0.01655 0.01923 0.02262 0.02283 0.02445 Eigenvalues --- 0.02617 0.02782 0.03045 0.03274 0.04465 Eigenvalues --- 0.04923 0.06435 0.07145 0.07916 0.08525 Eigenvalues --- 0.10279 0.10756 0.10946 0.11139 0.11233 Eigenvalues --- 0.11466 0.14282 0.14852 0.15046 0.16489 Eigenvalues --- 0.20452 0.24371 0.25876 0.26250 0.26395 Eigenvalues --- 0.26674 0.27407 0.27513 0.28033 0.28067 Eigenvalues --- 0.29715 0.40640 0.41733 0.42675 0.45656 Eigenvalues --- 0.49694 0.62796 0.63642 0.66730 0.70809 Eigenvalues --- 0.90319 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 D25 1 0.74073 -0.28593 -0.24363 -0.21053 0.17529 A29 R7 D28 R9 R6 1 0.16198 -0.15550 0.13752 -0.13741 0.13345 RFO step: Lambda0=2.741612180D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005068 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 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75784 0.00000 0.00000 0.00001 0.00001 2.75785 R7 2.59242 0.00000 0.00000 -0.00001 -0.00001 2.59241 R8 2.75656 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58994 0.00000 0.00000 -0.00001 -0.00001 2.58993 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R14 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92586 -0.00001 0.00000 0.00013 0.00013 3.92599 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.74754 0.00001 0.00000 -0.00001 -0.00001 2.74753 R19 2.69828 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00000 0.00000 0.00000 0.00000 2.10303 A9 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12637 0.00000 0.00000 0.00001 0.00001 2.12638 A20 2.14663 0.00000 0.00000 0.00001 0.00001 2.14664 A21 1.94797 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A23 1.67304 -0.00001 0.00000 0.00001 0.00001 1.67305 A24 2.13121 0.00000 0.00000 0.00001 0.00001 2.13121 A25 1.43296 0.00000 0.00000 -0.00006 -0.00006 1.43290 A26 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A27 1.72898 0.00001 0.00000 0.00003 0.00003 1.72902 A28 2.12825 -0.00001 0.00000 -0.00001 -0.00001 2.12824 A29 2.24695 0.00000 0.00000 0.00002 0.00002 2.24696 D1 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D2 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D3 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D6 3.13481 0.00000 0.00000 0.00000 0.00000 3.13481 D7 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D8 -0.00595 0.00000 0.00000 0.00000 0.00000 -0.00595 D9 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D10 -3.02981 0.00000 0.00000 -0.00001 -0.00001 -3.02982 D11 -3.13210 0.00000 0.00000 0.00000 0.00000 -3.13210 D12 0.13131 0.00000 0.00000 -0.00001 -0.00001 0.13130 D13 -0.01408 0.00000 0.00000 0.00000 0.00000 -0.01408 D14 -3.02247 0.00000 0.00000 -0.00002 -0.00002 -3.02249 D15 3.00425 0.00000 0.00000 0.00001 0.00001 3.00426 D16 -0.00415 0.00000 0.00000 -0.00001 -0.00001 -0.00416 D17 -0.03360 0.00000 0.00000 0.00001 0.00001 -0.03359 D18 -2.77217 0.00000 0.00000 -0.00006 -0.00006 -2.77224 D19 -3.04829 0.00000 0.00000 0.00000 0.00000 -3.04829 D20 0.49632 0.00000 0.00000 -0.00007 -0.00007 0.49624 D21 0.02954 0.00000 0.00000 -0.00001 -0.00001 0.02954 D22 -3.12321 0.00000 0.00000 0.00000 0.00000 -3.12321 D23 3.03851 0.00000 0.00000 0.00002 0.00002 3.03852 D24 -0.11425 0.00000 0.00000 0.00002 0.00002 -0.11423 D25 -0.39436 0.00000 0.00000 0.00006 0.00006 -0.39430 D26 1.07889 -0.00001 0.00000 -0.00001 -0.00001 1.07888 D27 2.90375 0.00000 0.00000 0.00004 0.00004 2.90379 D28 2.88354 0.00000 0.00000 0.00004 0.00004 2.88357 D29 -1.92640 -0.00001 0.00000 -0.00003 -0.00003 -1.92643 D30 -0.10154 0.00000 0.00000 0.00002 0.00002 -0.10152 D31 -0.02043 0.00000 0.00000 0.00000 0.00000 -0.02043 D32 3.12318 0.00000 0.00000 0.00000 0.00000 3.12318 D33 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -0.98858 0.00000 0.00000 0.00013 0.00013 -0.98844 D36 1.16869 0.00000 0.00000 0.00013 0.00013 1.16882 D37 3.13250 0.00000 0.00000 0.00012 0.00012 3.13262 D38 -1.82030 0.00000 0.00000 -0.00013 -0.00013 -1.82042 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000258 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy= 3.712439D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0775 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.646 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6095 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3786 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0023 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5122 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4943 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6116 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1582 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9029 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4923 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6886 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9991 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.183 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9393 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8777 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8321 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.993 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6104 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.0098 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8582 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.1092 -DE/DX = 0.0 ! ! A25 A(14,11,15) 82.1026 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3443 -DE/DX = 0.0 ! ! A27 A(15,11,18) 99.0634 -DE/DX = 0.0 ! ! A28 A(11,15,16) 121.9395 -DE/DX = 0.0 ! ! A29 A(15,16,17) 128.7405 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1534 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9853 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8966 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0647 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2775 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6112 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7706 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3407 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5754 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5955 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4562 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5237 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8067 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1749 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1306 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2377 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9249 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -158.8339 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6542 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 28.4368 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6927 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9469 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0935 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.546 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5951 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 61.8159 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.3725 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2144 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -110.3746 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -5.818 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1707 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9451 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4962 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.388 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) -56.6413 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) 66.9608 -DE/DX = 0.0 ! ! D37 D(18,11,15,16) 179.4792 -DE/DX = 0.0 ! ! D38 D(11,15,16,17) -104.2954 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.735262 -1.102013 -0.468321 2 6 0 -1.587291 -1.544608 0.097613 3 6 0 -0.592301 -0.619558 0.635306 4 6 0 -0.873172 0.808655 0.529840 5 6 0 -2.113635 1.220272 -0.117972 6 6 0 -3.007380 0.315540 -0.583228 7 1 0 0.861492 -2.138010 1.084076 8 1 0 -3.484806 -1.793798 -0.853121 9 1 0 -1.373489 -2.608766 0.188890 10 6 0 0.618275 -1.083091 1.084312 11 6 0 0.068891 1.739262 0.883196 12 1 0 -2.296134 2.292222 -0.202298 13 1 0 -3.940985 0.618914 -1.051600 14 1 0 0.891723 1.541961 1.560611 15 8 0 1.474996 1.166556 -0.534822 16 16 0 1.980418 -0.194586 -0.610781 17 8 0 3.245132 -0.703160 -0.185733 18 1 0 -0.026338 2.785364 0.616392 19 1 0 1.242903 -0.529126 1.777383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354256 0.000000 3 C 2.458259 1.461107 0.000000 4 C 2.848572 2.496924 1.459385 0.000000 5 C 2.429439 2.822778 2.503369 1.458711 0.000000 6 C 1.448002 2.437283 2.862139 2.457017 1.354173 7 H 4.052144 2.705878 2.149560 3.463967 4.644821 8 H 1.090162 2.136950 3.458444 3.937763 3.391928 9 H 2.134633 1.089255 2.183229 3.470638 3.911971 10 C 3.695570 2.459897 1.371847 2.471954 3.770186 11 C 4.214584 3.760835 2.462246 1.370537 2.456645 12 H 3.432847 3.913268 3.476074 2.182159 1.090639 13 H 2.180727 3.397262 3.948816 3.456650 2.138341 14 H 4.925666 4.220519 2.780410 2.171424 3.457355 15 O 4.783001 4.138597 2.972056 2.602977 3.613159 16 S 4.804306 3.879810 2.890020 3.232721 4.359582 17 O 6.000338 4.913311 3.925174 4.445003 5.693906 18 H 4.860717 4.631885 3.451690 2.152207 2.710278 19 H 4.604040 3.444245 2.163444 2.797104 4.233097 6 7 8 9 10 6 C 0.000000 7 H 4.875242 0.000000 8 H 2.179469 4.770904 0.000000 9 H 3.437635 2.453184 2.491510 0.000000 10 C 4.228739 1.082593 4.592823 2.663942 0.000000 11 C 3.693349 3.962551 5.303402 4.633343 2.882351 12 H 2.135007 5.590377 4.304889 5.002398 4.641323 13 H 1.087670 5.935110 2.463467 4.306828 5.314677 14 H 4.615535 3.710820 6.008943 4.923549 2.681890 15 O 4.562704 3.730599 5.784863 4.784420 2.901116 16 S 5.013893 2.810949 5.699551 4.209089 2.349088 17 O 6.347414 3.058259 6.850326 5.010323 2.942404 18 H 4.052867 5.024597 5.923613 5.576218 3.949610 19 H 4.934658 1.792945 5.556093 3.700502 1.085073 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591048 2.495358 0.000000 14 H 1.083915 3.719297 5.570523 0.000000 15 O 2.077474 3.949572 5.468073 2.207255 0.000000 16 S 3.102527 4.963866 5.993256 2.985933 1.453935 17 O 4.146871 6.299064 7.357845 3.691723 2.598284 18 H 1.083781 2.462806 4.774952 1.811198 2.489947 19 H 2.706189 4.940033 6.016131 2.111805 2.876716 16 17 18 19 16 S 0.000000 17 O 1.427871 0.000000 18 H 3.796462 4.849300 0.000000 19 H 2.521740 2.809454 3.734262 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 -2.718722 -1.139564 -0.451134 2 6 0 -1.565598 -1.555288 0.124616 3 6 0 -0.584631 -0.606426 0.646345 4 6 0 -0.885387 0.815467 0.513798 5 6 0 -2.130419 1.197390 -0.143369 6 6 0 -3.010559 0.271619 -0.592909 7 1 0 0.889617 -2.095589 1.125501 8 1 0 -3.457807 -1.848911 -0.824007 9 1 0 -1.337001 -2.614437 0.236075 10 6 0 0.631584 -1.044384 1.105669 11 6 0 0.042892 1.765697 0.851042 12 1 0 -2.327836 2.264899 -0.247980 13 1 0 -3.947545 0.553004 -1.068205 14 1 0 0.867270 1.592698 1.533203 15 8 0 1.459314 1.186493 -0.554009 16 16 0 1.983961 -0.168570 -0.603788 17 8 0 3.254983 -0.651240 -0.167499 18 1 0 -0.066592 2.805189 0.564594 19 1 0 1.247182 -0.468825 1.789155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113408 0.6908508 0.5919397 ********************************************************************** 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 -- -1.16874 -1.10167 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29986 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055104 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259793 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795491 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142547 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069779 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221139 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 0.823308 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858727 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839414 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543453 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089159 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856678 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 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852406 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638800 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801856 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633177 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852236 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 0.821418 Mulliken charges: 1 1 C -0.055104 2 C -0.259793 3 C 0.204509 4 C -0.142547 5 C -0.069779 6 C -0.221139 7 H 0.176692 8 H 0.141273 9 H 0.160586 10 C -0.543453 11 C -0.089159 12 H 0.143322 13 H 0.154486 14 H 0.147594 15 O -0.638800 16 S 1.198144 17 O -0.633177 18 H 0.147764 19 H 0.178582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086169 2 C -0.099207 3 C 0.204509 4 C -0.142547 5 C 0.073543 6 C -0.066653 10 C -0.188180 11 C 0.206200 15 O -0.638800 16 S 1.198144 17 O -0.633177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8204 Y= 0.5583 Z= -0.3804 Tot= 2.9001 N-N= 3.373155845373D+02 E-N=-6.031479680834D+02 KE=-3.430471097369D+01 1|1| IMPERIAL COLLEGE-CHWS-135|FTS|RPM6|ZDO|C8H8O2S1|BT1215|28-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-2.7352624097,-1.1020130711,-0 .468321359|C,-1.5872911195,-1.5446076777,0.0976133305|C,-0.5923014577, -0.6195579136,0.6353056074|C,-0.8731717838,0.808654978,0.5298401182|C, -2.1136348517,1.2202723565,-0.117972248|C,-3.0073804838,0.3155401178,- 0.5832283103|H,0.8614920559,-2.1380098233,1.0840762169|H,-3.4848062031 ,-1.7937976506,-0.8531209339|H,-1.3734887392,-2.6087661175,0.188889640 6|C,0.618274667,-1.0830911369,1.0843122122|C,0.0688905949,1.7392621957 ,0.8831959529|H,-2.2961335116,2.2922223679,-0.2022981378|H,-3.94098500 15,0.618913835,-1.0516000236|H,0.8917232113,1.5419607564,1.5606109033| O,1.4749960851,1.166555634,-0.5348216274|S,1.9804176803,-0.1945861504, -0.6107812079|O,3.245131624,-0.70315983,-0.1857334212|H,-0.0263379528, 2.7853636021,0.6163916075|H,1.2429025959,-0.5291264723,1.7773826798||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=8.646e-009|RMSF=2 .467e-006|Dipole=-1.1066201,0.2380134,-0.1436444|PG=C01 [X(C8H8O2S1)]| |@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 28 23:27:45 2018. 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\bt1215\Year 3 TS Lab\Diels-Alder Xylylene TS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7352624097,-1.1020130711,-0.468321359 C,0,-1.5872911195,-1.5446076777,0.0976133305 C,0,-0.5923014577,-0.6195579136,0.6353056074 C,0,-0.8731717838,0.808654978,0.5298401182 C,0,-2.1136348517,1.2202723565,-0.117972248 C,0,-3.0073804838,0.3155401178,-0.5832283103 H,0,0.8614920559,-2.1380098233,1.0840762169 H,0,-3.4848062031,-1.7937976506,-0.8531209339 H,0,-1.3734887392,-2.6087661175,0.1888896406 C,0,0.618274667,-1.0830911369,1.0843122122 C,0,0.0688905949,1.7392621957,0.8831959529 H,0,-2.2961335116,2.2922223679,-0.2022981378 H,0,-3.9409850015,0.618913835,-1.0516000236 H,0,0.8917232113,1.5419607564,1.5606109033 O,0,1.4749960851,1.166555634,-0.5348216274 S,0,1.9804176803,-0.1945861504,-0.6107812079 O,0,3.245131624,-0.70315983,-0.1857334212 H,0,-0.0263379528,2.7853636021,0.6163916075 H,0,1.2429025959,-0.5291264723,1.7773826798 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0775 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8244 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5296 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.646 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6095 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3786 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0023 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5122 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4943 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6116 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1582 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9029 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4923 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6886 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9991 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.183 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9393 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8777 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8321 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.993 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6104 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 124.0098 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 95.8582 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.1092 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 82.1026 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3443 calculate D2E/DX2 analytically ! ! A27 A(15,11,18) 99.0634 calculate D2E/DX2 analytically ! ! A28 A(11,15,16) 121.9395 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 128.7405 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1534 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9853 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8966 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0647 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2775 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6112 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7706 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3407 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5754 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.5955 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4562 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5237 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8067 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.1749 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1306 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2377 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.9249 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -158.8339 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -174.6542 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 28.4368 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6927 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.9469 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.0935 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.546 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -22.5951 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 61.8159 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.3725 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.2144 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -110.3746 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.818 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1707 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9451 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4962 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.388 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) -56.6413 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) 66.9608 calculate D2E/DX2 analytically ! ! D37 D(18,11,15,16) 179.4792 calculate D2E/DX2 analytically ! ! D38 D(11,15,16,17) -104.2954 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 -2.735262 -1.102013 -0.468321 2 6 0 -1.587291 -1.544608 0.097613 3 6 0 -0.592301 -0.619558 0.635306 4 6 0 -0.873172 0.808655 0.529840 5 6 0 -2.113635 1.220272 -0.117972 6 6 0 -3.007380 0.315540 -0.583228 7 1 0 0.861492 -2.138010 1.084076 8 1 0 -3.484806 -1.793798 -0.853121 9 1 0 -1.373489 -2.608766 0.188890 10 6 0 0.618275 -1.083091 1.084312 11 6 0 0.068891 1.739262 0.883196 12 1 0 -2.296134 2.292222 -0.202298 13 1 0 -3.940985 0.618914 -1.051600 14 1 0 0.891723 1.541961 1.560611 15 8 0 1.474996 1.166556 -0.534822 16 16 0 1.980418 -0.194586 -0.610781 17 8 0 3.245132 -0.703160 -0.185733 18 1 0 -0.026338 2.785364 0.616392 19 1 0 1.242903 -0.529126 1.777383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354256 0.000000 3 C 2.458259 1.461107 0.000000 4 C 2.848572 2.496924 1.459385 0.000000 5 C 2.429439 2.822778 2.503369 1.458711 0.000000 6 C 1.448002 2.437283 2.862139 2.457017 1.354173 7 H 4.052144 2.705878 2.149560 3.463967 4.644821 8 H 1.090162 2.136950 3.458444 3.937763 3.391928 9 H 2.134633 1.089255 2.183229 3.470638 3.911971 10 C 3.695570 2.459897 1.371847 2.471954 3.770186 11 C 4.214584 3.760835 2.462246 1.370537 2.456645 12 H 3.432847 3.913268 3.476074 2.182159 1.090639 13 H 2.180727 3.397262 3.948816 3.456650 2.138341 14 H 4.925666 4.220519 2.780410 2.171424 3.457355 15 O 4.783001 4.138597 2.972056 2.602977 3.613159 16 S 4.804306 3.879810 2.890020 3.232721 4.359582 17 O 6.000338 4.913311 3.925174 4.445003 5.693906 18 H 4.860717 4.631885 3.451690 2.152207 2.710278 19 H 4.604040 3.444245 2.163444 2.797104 4.233097 6 7 8 9 10 6 C 0.000000 7 H 4.875242 0.000000 8 H 2.179469 4.770904 0.000000 9 H 3.437635 2.453184 2.491510 0.000000 10 C 4.228739 1.082593 4.592823 2.663942 0.000000 11 C 3.693349 3.962551 5.303402 4.633343 2.882351 12 H 2.135007 5.590377 4.304889 5.002398 4.641323 13 H 1.087670 5.935110 2.463467 4.306828 5.314677 14 H 4.615535 3.710820 6.008943 4.923549 2.681890 15 O 4.562704 3.730599 5.784863 4.784420 2.901116 16 S 5.013893 2.810949 5.699551 4.209089 2.349088 17 O 6.347414 3.058259 6.850326 5.010323 2.942404 18 H 4.052867 5.024597 5.923613 5.576218 3.949610 19 H 4.934658 1.792945 5.556093 3.700502 1.085073 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591048 2.495358 0.000000 14 H 1.083915 3.719297 5.570523 0.000000 15 O 2.077474 3.949572 5.468073 2.207255 0.000000 16 S 3.102527 4.963866 5.993256 2.985933 1.453935 17 O 4.146871 6.299064 7.357845 3.691723 2.598284 18 H 1.083781 2.462806 4.774952 1.811198 2.489947 19 H 2.706189 4.940033 6.016131 2.111805 2.876716 16 17 18 19 16 S 0.000000 17 O 1.427871 0.000000 18 H 3.796462 4.849300 0.000000 19 H 2.521740 2.809454 3.734262 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 -2.718722 -1.139564 -0.451134 2 6 0 -1.565598 -1.555288 0.124616 3 6 0 -0.584631 -0.606426 0.646345 4 6 0 -0.885387 0.815467 0.513798 5 6 0 -2.130419 1.197390 -0.143369 6 6 0 -3.010559 0.271619 -0.592909 7 1 0 0.889617 -2.095589 1.125501 8 1 0 -3.457807 -1.848911 -0.824007 9 1 0 -1.337001 -2.614437 0.236075 10 6 0 0.631584 -1.044384 1.105669 11 6 0 0.042892 1.765697 0.851042 12 1 0 -2.327836 2.264899 -0.247980 13 1 0 -3.947545 0.553004 -1.068205 14 1 0 0.867270 1.592698 1.533203 15 8 0 1.459314 1.186493 -0.554009 16 16 0 1.983961 -0.168570 -0.603788 17 8 0 3.254983 -0.651240 -0.167499 18 1 0 -0.066592 2.805189 0.564594 19 1 0 1.247182 -0.468825 1.789155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113408 0.6908508 0.5919397 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3155845373 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\bt1215\Year 3 TS Lab\Diels-Alder Xylylene TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778179718E-02 A.U. after 2 cycles NFock= 1 Conv=0.20D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10167 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29986 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055104 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259793 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795491 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142547 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069779 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221139 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 0.823308 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858727 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839414 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543453 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089159 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856678 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 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852406 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638800 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801856 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633177 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852236 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 0.821418 Mulliken charges: 1 1 C -0.055104 2 C -0.259793 3 C 0.204509 4 C -0.142547 5 C -0.069779 6 C -0.221139 7 H 0.176692 8 H 0.141273 9 H 0.160586 10 C -0.543453 11 C -0.089159 12 H 0.143322 13 H 0.154486 14 H 0.147594 15 O -0.638800 16 S 1.198144 17 O -0.633177 18 H 0.147764 19 H 0.178582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086169 2 C -0.099207 3 C 0.204509 4 C -0.142547 5 C 0.073543 6 C -0.066653 10 C -0.188180 11 C 0.206200 15 O -0.638800 16 S 1.198144 17 O -0.633177 APT charges: 1 1 C 0.118581 2 C -0.407792 3 C 0.488907 4 C -0.430126 5 C 0.039176 6 C -0.438980 7 H 0.227721 8 H 0.172898 9 H 0.183925 10 C -0.885559 11 C 0.039364 12 H 0.161256 13 H 0.201004 14 H 0.129420 15 O -0.536322 16 S 1.399843 17 O -0.835889 18 H 0.185739 19 H 0.186818 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291479 2 C -0.223867 3 C 0.488907 4 C -0.430126 5 C 0.200433 6 C -0.237977 10 C -0.471020 11 C 0.354523 15 O -0.536322 16 S 1.399843 17 O -0.835889 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8204 Y= 0.5583 Z= -0.3804 Tot= 2.9001 N-N= 3.373155845373D+02 E-N=-6.031479681142D+02 KE=-3.430471097080D+01 Exact polarizability: 159.970 -11.122 117.255 17.456 0.061 47.189 Approx polarizability: 127.262 -14.941 106.597 18.813 -1.835 37.927 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.6468 -1.5022 -0.4396 -0.3119 0.1469 0.5039 Low frequencies --- 1.2571 66.1083 96.0046 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2666848 37.4175015 41.2762246 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.6468 66.1083 96.0046 Red. masses -- 7.2546 7.5119 5.8484 Frc consts -- 0.5285 0.0193 0.0318 IR Inten -- 33.3532 3.0370 0.9188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 5 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 7 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 8 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 9 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 10 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 11 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 12 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 13 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 14 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 15 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 16 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 17 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 18 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 19 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 4 5 6 A A A Frequencies -- 107.7742 158.3416 218.2916 Red. masses -- 4.9991 13.1324 5.5487 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9404 6.9540 38.8283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 -0.05 0.05 -0.08 0.02 -0.01 0.06 2 6 -0.13 -0.02 0.16 -0.07 0.05 -0.03 0.03 0.05 0.09 3 6 -0.03 -0.08 0.08 -0.10 0.04 0.05 0.05 0.10 -0.06 4 6 0.06 -0.06 0.06 -0.11 0.03 0.01 -0.09 0.09 0.07 5 6 0.17 0.01 -0.11 -0.11 0.04 0.02 -0.06 0.03 -0.03 6 6 0.14 0.07 -0.16 -0.09 0.05 -0.04 0.03 -0.02 -0.10 7 1 -0.07 -0.15 -0.02 -0.16 0.04 0.20 0.17 0.13 -0.37 8 1 -0.11 0.09 0.08 0.00 0.05 -0.16 0.01 -0.05 0.16 9 1 -0.27 -0.04 0.32 -0.07 0.05 -0.05 0.03 0.06 0.21 10 6 -0.03 -0.14 0.02 -0.11 0.04 0.13 0.18 0.13 -0.32 11 6 0.07 -0.10 0.12 -0.07 0.03 -0.05 -0.18 0.11 0.22 12 1 0.29 0.02 -0.22 -0.12 0.04 0.06 -0.09 0.02 -0.07 13 1 0.24 0.12 -0.33 -0.08 0.04 -0.04 0.08 -0.08 -0.25 14 1 0.06 -0.16 0.12 -0.11 0.06 0.00 -0.12 0.06 0.13 15 8 -0.16 -0.04 -0.10 -0.12 -0.22 0.12 -0.04 -0.13 0.09 16 16 -0.03 0.01 -0.06 0.11 -0.14 0.18 0.01 -0.13 -0.06 17 8 0.03 0.25 0.04 0.47 0.23 -0.49 0.04 0.00 0.08 18 1 0.11 -0.09 0.17 -0.04 0.01 -0.13 -0.22 0.13 0.33 19 1 0.06 -0.17 -0.05 -0.17 0.08 0.15 0.15 0.08 -0.22 7 8 9 A A A Frequencies -- 239.2799 291.8102 303.9945 Red. masses -- 3.7027 10.5468 10.8904 Frc consts -- 0.1249 0.5291 0.5930 IR Inten -- 8.2928 42.1431 109.5497 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 2 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 3 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 4 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 5 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 6 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 7 1 0.00 0.00 -0.16 -0.11 0.08 0.43 -0.03 -0.15 -0.34 8 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 9 1 -0.22 0.00 0.38 0.04 0.00 -0.05 -0.10 -0.03 0.16 10 6 0.00 0.00 -0.08 -0.09 0.06 0.19 0.05 -0.12 -0.18 11 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 12 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 13 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 14 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 0.14 0.14 -0.24 15 8 0.05 0.03 -0.01 0.26 0.00 0.39 0.47 0.19 -0.20 16 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 0.20 17 8 0.02 -0.06 0.03 0.00 0.31 0.11 0.01 0.22 -0.09 18 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 19 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 10 11 12 A A A Frequencies -- 348.0464 419.6468 436.5568 Red. masses -- 2.7378 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6077 4.4537 8.3235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 -0.03 -0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 -0.08 0.07 0.14 5 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 6 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.13 7 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 8 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 9 1 -0.04 -0.03 0.03 0.12 0.06 0.14 0.23 0.04 -0.29 10 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 11 6 0.10 -0.21 0.11 0.13 -0.01 0.09 0.09 -0.01 -0.03 12 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 13 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 14 1 0.06 -0.48 0.10 0.04 -0.28 0.13 0.11 -0.08 -0.06 15 8 0.05 0.04 -0.09 -0.01 0.00 -0.03 0.02 0.01 0.00 16 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 -0.01 17 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 0.29 -0.14 0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 19 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 13 14 15 A A A Frequencies -- 448.2650 489.3954 558.2146 Red. masses -- 2.8238 4.8023 6.7801 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6059 0.5124 1.3802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 4 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 5 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 6 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 7 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 8 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.05 9 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 10 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 11 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 0.12 0.08 0.09 12 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 13 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 14 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 15 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 16 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 17 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 19 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 16 17 18 A A A Frequencies -- 707.5540 712.6861 747.4905 Red. masses -- 1.4218 1.7267 1.1258 Frc consts -- 0.4194 0.5167 0.3706 IR Inten -- 21.3561 0.7096 7.5417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 2 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 -0.05 -0.01 0.09 -0.07 -0.01 0.16 0.03 0.00 -0.05 4 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 -0.02 0.01 0.05 5 6 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 6 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 7 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 8 1 -0.08 0.01 0.14 0.06 0.01 -0.12 0.05 0.00 -0.09 9 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 10 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 11 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 12 1 -0.17 0.00 0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 13 1 -0.02 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 14 1 -0.40 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 15 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 19 1 0.02 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 19 20 21 A A A Frequencies -- 813.7902 822.3776 855.4574 Red. masses -- 1.2854 5.2319 2.8850 Frc consts -- 0.5015 2.0848 1.2439 IR Inten -- 51.7125 5.3801 28.6174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 7 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 8 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 9 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 10 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 11 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 12 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 13 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 14 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 15 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 16 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 18 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 19 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 22 23 24 A A A Frequencies -- 893.3596 897.8436 945.4773 Red. masses -- 4.4512 1.6011 1.5382 Frc consts -- 2.0930 0.7604 0.8102 IR Inten -- 84.2785 16.3834 6.3018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.03 0.00 -0.07 0.03 0.02 -0.01 2 6 -0.06 -0.12 0.03 0.04 -0.04 -0.11 0.02 0.10 0.03 3 6 0.02 -0.05 0.00 -0.04 -0.01 0.08 -0.03 -0.02 0.02 4 6 -0.04 0.06 0.05 0.03 0.00 -0.06 -0.02 0.00 -0.01 5 6 -0.06 0.09 -0.07 -0.04 0.00 0.07 0.03 -0.04 0.05 6 6 -0.01 0.00 -0.07 -0.04 0.00 0.06 0.04 -0.02 0.00 7 1 0.03 -0.09 0.35 -0.10 -0.02 0.02 0.42 0.05 0.18 8 1 -0.08 0.06 -0.08 -0.20 0.03 0.33 0.02 -0.06 0.18 9 1 0.03 -0.13 -0.33 -0.31 -0.04 0.53 0.08 0.09 -0.02 10 6 0.10 -0.07 0.04 0.02 0.01 0.00 -0.05 -0.11 -0.05 11 6 0.06 0.11 0.02 0.00 0.03 0.00 -0.06 0.04 -0.06 12 1 -0.25 0.07 0.09 0.22 0.00 -0.42 0.10 -0.04 -0.12 13 1 -0.21 -0.10 0.26 0.16 0.01 -0.32 0.01 0.03 0.11 14 1 -0.05 0.10 0.16 -0.08 -0.04 0.08 -0.17 -0.38 0.02 15 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 -0.01 0.02 0.00 16 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 17 8 0.19 -0.09 0.06 0.04 -0.02 0.01 0.01 -0.01 0.00 18 1 -0.05 0.17 0.30 0.03 0.06 0.10 0.23 0.12 0.20 19 1 -0.14 -0.12 0.31 0.15 -0.07 -0.06 -0.46 0.40 -0.05 25 26 27 A A A Frequencies -- 955.6363 962.5817 985.6933 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0105 1.4703 3.7754 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 7 1 0.30 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 8 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 9 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 10 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 11 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 12 1 -0.21 0.06 0.17 -0.23 -0.03 0.55 -0.13 -0.01 0.28 13 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 14 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 15 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 18 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 19 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 28 29 30 A A A Frequencies -- 1040.5394 1058.0259 1106.3695 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5138 19.8613 4.0103 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 -0.02 0.00 0.04 0.00 0.00 -0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.03 -0.01 5 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 -0.13 0.05 7 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 -0.05 0.00 -0.05 8 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 -0.07 0.29 -0.03 9 1 -0.07 -0.02 0.07 0.01 0.00 0.01 -0.53 -0.07 -0.28 10 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 0.02 0.01 11 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 0.01 -0.01 0.01 12 1 -0.04 0.01 0.01 -0.03 0.01 0.02 -0.49 -0.18 -0.27 13 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 0.04 -0.34 0.02 14 1 -0.07 0.02 0.10 -0.43 0.16 0.56 0.02 0.05 0.01 15 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 16 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 -0.01 0.00 0.00 18 1 -0.06 0.04 0.11 -0.38 0.10 0.47 -0.05 -0.02 -0.02 19 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 0.06 -0.02 -0.02 31 32 33 A A A Frequencies -- 1166.9200 1178.5371 1194.4459 Red. masses -- 1.3700 11.5504 1.0587 Frc consts -- 1.0991 9.4522 0.8900 IR Inten -- 11.9846 266.7555 1.8189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 3 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 0.01 0.04 0.01 4 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 0.03 -0.03 0.01 5 6 0.01 -0.07 0.01 0.00 0.04 0.00 -0.01 -0.01 -0.01 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 0.02 0.01 0.00 8 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 -0.36 0.48 -0.18 9 1 0.29 0.02 0.15 -0.11 -0.02 -0.06 0.24 0.08 0.12 10 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 0.05 0.06 -0.01 0.00 0.00 12 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 0.27 0.05 0.14 13 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 -0.14 -0.63 -0.08 14 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 -0.04 -0.01 15 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 16 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 17 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 18 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 0.03 0.00 0.01 19 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 -0.03 0.03 -0.01 34 35 36 A A A Frequencies -- 1271.4436 1301.9232 1322.5838 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0051 27.1087 23.0318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 5 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 7 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 8 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 9 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 10 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 11 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 12 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 13 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 14 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 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 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 19 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 37 38 39 A A A Frequencies -- 1359.6740 1382.1741 1448.0917 Red. masses -- 1.9049 1.9546 6.5209 Frc consts -- 2.0749 2.2001 8.0565 IR Inten -- 7.2010 14.5340 16.7505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 7 1 -0.11 -0.07 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 8 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 9 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 10 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 11 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 12 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 13 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 14 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 15 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 19 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 40 41 42 A A A Frequencies -- 1572.7072 1651.0804 1658.8002 Red. masses -- 8.3354 9.6259 9.8552 Frc consts -- 12.1471 15.4606 15.9773 IR Inten -- 140.3466 98.4649 18.0750 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 4 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 5 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 6 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 7 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 8 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 9 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 10 6 -0.20 0.14 -0.14 -0.32 0.12 -0.14 0.18 -0.06 0.08 11 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 12 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 13 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 14 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 15 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 16 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 19 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 43 44 45 A A A Frequencies -- 1734.2722 2707.7566 2709.9284 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0370 4.7355 4.7331 IR Inten -- 48.6836 34.7879 63.6387 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.02 -0.08 0.00 0.16 -0.52 0.03 8 1 -0.02 0.27 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 9 1 0.04 0.18 0.02 0.00 0.01 0.00 -0.01 0.05 -0.01 10 6 -0.02 0.01 -0.01 0.00 0.01 0.01 0.03 0.07 0.04 11 6 0.01 0.02 0.01 -0.05 0.05 -0.05 0.01 -0.01 0.01 12 1 -0.11 0.14 -0.05 -0.01 0.05 0.00 0.00 0.00 0.00 13 1 -0.09 0.25 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.01 0.59 -0.08 0.49 -0.08 0.01 -0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 0.00 0.03 -0.59 0.14 0.00 0.09 -0.02 19 1 -0.02 0.01 0.01 -0.07 -0.06 -0.07 -0.49 -0.40 -0.53 46 47 48 A A A Frequencies -- 2743.8975 2746.8368 2756.4948 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5736 50.1966 71.8259 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 8 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 9 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 13 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 14 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 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 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 19 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 49 50 51 A A A Frequencies -- 2761.2212 2765.5646 2776.0055 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1375 209.4783 111.9753 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 2 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 6 6 0.01 0.00 0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 7 1 0.03 -0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 8 1 -0.13 -0.13 -0.07 0.22 0.21 0.11 0.08 0.08 0.04 9 1 0.04 -0.19 0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 10 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 11 6 0.03 0.05 0.01 0.01 0.01 0.00 0.01 0.01 0.00 12 1 -0.01 0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 13 1 -0.18 0.05 -0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 14 1 -0.44 0.10 -0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 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 0.07 -0.69 0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 19 1 0.03 0.03 0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.282662612.345733048.85975 X 0.99981 0.00227 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01134 0.69085 0.59194 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.8 (Joules/Mol) 82.76787 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.13 155.06 227.82 314.07 (Kelvin) 344.27 419.85 437.38 500.76 603.78 628.11 644.95 704.13 803.15 1018.01 1025.40 1075.47 1170.86 1183.22 1230.81 1285.34 1291.80 1360.33 1374.95 1384.94 1418.19 1497.10 1522.26 1591.82 1678.94 1695.65 1718.54 1829.32 1873.17 1902.90 1956.27 1988.64 2083.48 2262.77 2375.53 2386.64 2495.23 3895.85 3898.98 3947.85 3952.08 3965.98 3972.78 3979.03 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.223 99.478 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.866 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856797D-44 -44.067122 -101.468298 Total V=0 0.400018D+17 16.602079 38.227700 Vib (Bot) 0.104585D-57 -57.980531 -133.505107 Vib (Bot) 1 0.312137D+01 0.494346 1.138273 Vib (Bot) 2 0.213931D+01 0.330273 0.760482 Vib (Bot) 3 0.190127D+01 0.279043 0.642521 Vib (Bot) 4 0.127742D+01 0.106333 0.244840 Vib (Bot) 5 0.906791D+00 -0.042493 -0.097843 Vib (Bot) 6 0.819731D+00 -0.086329 -0.198779 Vib (Bot) 7 0.654686D+00 -0.183967 -0.423599 Vib (Bot) 8 0.624179D+00 -0.204691 -0.471318 Vib (Bot) 9 0.530771D+00 -0.275092 -0.633424 Vib (Bot) 10 0.418535D+00 -0.378268 -0.870995 Vib (Bot) 11 0.397071D+00 -0.401132 -0.923641 Vib (Bot) 12 0.383096D+00 -0.416692 -0.959469 Vib (Bot) 13 0.338976D+00 -0.469831 -1.081825 Vib (Bot) 14 0.278912D+00 -0.554533 -1.276860 Vib (V=0) 0.488281D+03 2.688670 6.190891 Vib (V=0) 1 0.366117D+01 0.563619 1.297782 Vib (V=0) 2 0.269696D+01 0.430874 0.992125 Vib (V=0) 3 0.246591D+01 0.391978 0.902563 Vib (V=0) 4 0.187178D+01 0.272256 0.626892 Vib (V=0) 5 0.153550D+01 0.186251 0.428859 Vib (V=0) 6 0.146019D+01 0.164408 0.378564 Vib (V=0) 7 0.132378D+01 0.121816 0.280492 Vib (V=0) 8 0.129975D+01 0.113860 0.262172 Vib (V=0) 9 0.122919D+01 0.089619 0.206356 Vib (V=0) 10 0.115205D+01 0.061472 0.141544 Vib (V=0) 11 0.113849D+01 0.056328 0.129700 Vib (V=0) 12 0.112989D+01 0.053037 0.122121 Vib (V=0) 13 0.110407D+01 0.042998 0.099007 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956963D+06 5.980895 13.771520 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001034 0.000001308 -0.000000411 2 6 0.000001268 0.000000275 0.000000881 3 6 -0.000003420 0.000001813 -0.000001596 4 6 -0.000004244 -0.000005589 -0.000001434 5 6 0.000001724 0.000000643 0.000001460 6 6 -0.000000452 -0.000001845 -0.000000319 7 1 0.000000248 0.000000493 -0.000000379 8 1 0.000000029 0.000000016 -0.000000021 9 1 0.000000045 0.000000007 -0.000000114 10 6 0.000005004 0.000001362 -0.000000911 11 6 0.000007826 0.000001484 -0.000005484 12 1 0.000000003 -0.000000022 -0.000000029 13 1 0.000000027 -0.000000001 -0.000000041 14 1 -0.000000346 -0.000000141 0.000001185 15 8 -0.000003934 0.000007137 0.000003843 16 16 -0.000001783 -0.000006973 0.000002239 17 8 -0.000000203 -0.000000177 0.000000375 18 1 -0.000000605 0.000000393 0.000001140 19 1 -0.000000154 -0.000000183 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007826 RMS 0.000002467 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014601 RMS 0.000003032 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 --- -0.04916 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04258 Eigenvalues --- 0.04717 0.06361 0.07158 0.08028 0.08477 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11380 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20325 0.24759 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27406 0.27553 0.27991 0.28044 Eigenvalues --- 0.31123 0.40351 0.41657 0.43522 0.45663 Eigenvalues --- 0.49731 0.64045 0.64519 0.67273 0.71104 Eigenvalues --- 0.96919 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 R18 1 0.74604 -0.32285 -0.27505 0.21024 -0.16782 D28 A29 R7 R6 R9 1 0.16633 0.15393 -0.12892 0.11367 -0.11285 Angle between quadratic step and forces= 95.86 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005483 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 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75784 0.00000 0.00000 0.00001 0.00001 2.75785 R7 2.59242 0.00000 0.00000 -0.00001 -0.00001 2.59240 R8 2.75656 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58994 0.00000 0.00000 -0.00001 -0.00001 2.58993 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R14 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92586 -0.00001 0.00000 0.00016 0.00016 3.92602 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.74754 0.00001 0.00000 -0.00001 -0.00001 2.74753 R19 2.69828 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00000 0.00000 0.00000 0.00000 2.10303 A9 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 -0.00001 0.00000 0.00000 0.00000 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12637 0.00000 0.00000 0.00001 0.00001 2.12638 A20 2.14663 0.00000 0.00000 0.00001 0.00001 2.14664 A21 1.94797 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A23 1.67304 -0.00001 0.00000 0.00001 0.00001 1.67305 A24 2.13121 0.00000 0.00000 0.00001 0.00001 2.13122 A25 1.43296 0.00000 0.00000 -0.00007 -0.00007 1.43289 A26 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A27 1.72898 0.00001 0.00000 0.00004 0.00004 1.72903 A28 2.12825 -0.00001 0.00000 -0.00001 -0.00001 2.12823 A29 2.24695 0.00000 0.00000 0.00002 0.00002 2.24697 D1 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D2 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D3 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D6 3.13481 0.00000 0.00000 0.00000 0.00000 3.13481 D7 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D8 -0.00595 0.00000 0.00000 0.00000 0.00000 -0.00595 D9 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D10 -3.02981 0.00000 0.00000 -0.00001 -0.00001 -3.02983 D11 -3.13210 0.00000 0.00000 0.00000 0.00000 -3.13211 D12 0.13131 0.00000 0.00000 -0.00002 -0.00002 0.13130 D13 -0.01408 0.00000 0.00000 0.00001 0.00001 -0.01407 D14 -3.02247 0.00000 0.00000 -0.00002 -0.00002 -3.02249 D15 3.00425 0.00000 0.00000 0.00002 0.00002 3.00427 D16 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D17 -0.03360 0.00000 0.00000 0.00001 0.00001 -0.03359 D18 -2.77217 0.00000 0.00000 -0.00008 -0.00008 -2.77225 D19 -3.04829 0.00000 0.00000 -0.00001 -0.00001 -3.04830 D20 0.49632 0.00000 0.00000 -0.00009 -0.00009 0.49622 D21 0.02954 0.00000 0.00000 -0.00001 -0.00001 0.02953 D22 -3.12321 0.00000 0.00000 -0.00001 -0.00001 -3.12322 D23 3.03851 0.00000 0.00000 0.00001 0.00001 3.03852 D24 -0.11425 0.00000 0.00000 0.00002 0.00002 -0.11423 D25 -0.39436 0.00000 0.00000 0.00008 0.00008 -0.39428 D26 1.07889 -0.00001 0.00000 0.00000 0.00000 1.07889 D27 2.90375 0.00000 0.00000 0.00006 0.00006 2.90380 D28 2.88354 0.00000 0.00000 0.00005 0.00005 2.88359 D29 -1.92640 -0.00001 0.00000 -0.00003 -0.00003 -1.92643 D30 -0.10154 0.00000 0.00000 0.00003 0.00003 -0.10151 D31 -0.02043 0.00000 0.00000 0.00001 0.00001 -0.02043 D32 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D33 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -0.98858 0.00000 0.00000 0.00012 0.00012 -0.98845 D36 1.16869 0.00000 0.00000 0.00012 0.00012 1.16881 D37 3.13250 0.00000 0.00000 0.00010 0.00010 3.13261 D38 -1.82030 0.00000 0.00000 -0.00012 -0.00012 -1.82041 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000274 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy= 4.965324D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0775 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.646 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6095 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3786 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0023 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5122 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4943 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6116 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1582 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9029 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4923 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6886 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9991 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.183 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9393 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8777 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8321 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.993 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6104 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.0098 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8582 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.1092 -DE/DX = 0.0 ! ! A25 A(14,11,15) 82.1026 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3443 -DE/DX = 0.0 ! ! A27 A(15,11,18) 99.0634 -DE/DX = 0.0 ! ! A28 A(11,15,16) 121.9395 -DE/DX = 0.0 ! ! A29 A(15,16,17) 128.7405 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1534 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9853 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8966 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0647 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2775 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6112 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7706 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3407 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5754 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5955 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4562 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5237 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8067 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1749 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1306 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2377 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9249 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -158.8339 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6542 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 28.4368 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6927 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9469 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0935 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.546 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5951 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 61.8159 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.3725 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2144 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -110.3746 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -5.818 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1707 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9451 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4962 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.388 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) -56.6413 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) 66.9608 -DE/DX = 0.0 ! ! D37 D(18,11,15,16) 179.4792 -DE/DX = 0.0 ! ! 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0000143,-0.00000172,-0.00000064,-0.00000146,0.00000045,0.00000184,0.00 000032,-0.00000025,-0.00000049,0.00000038,-0.00000003,-0.00000002,0.00 000002,-0.00000004,0.,0.00000011,-0.00000500,-0.00000136,0.00000091,-0 .00000783,-0.00000148,0.00000548,0.,0.00000002,0.00000003,-0.00000003, 0.,0.00000004,0.00000035,0.00000014,-0.00000119,0.00000393,-0.00000714 ,-0.00000384,0.00000178,0.00000697,-0.00000224,0.00000020,0.00000018,- 0.00000037,0.00000061,-0.00000039,-0.00000114,0.00000015,0.00000018,0. 00000038|||@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 28 23:27:50 2018.