Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7220. 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 20-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2 \Endo\SO2_endo_optimisedTS.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 -2.39617 -1.61342 0. C -3.46052 -1.89837 -0.78841 C -4.43663 -0.8756 -1.15353 C -4.22595 0.46999 -0.63904 C -3.08269 0.70492 0.23137 C -2.19984 -0.28001 0.52626 H -5.78041 -2.23718 -2.12826 H -1.66329 -2.37574 0.26431 H -3.62336 -2.90151 -1.18039 C -5.58149 -1.21665 -1.83319 C -5.16667 1.45457 -0.83822 H -2.95869 1.71311 0.62749 H -1.33513 -0.10437 1.16186 H -5.86604 1.45449 -1.66871 S -7.01869 -0.79766 0.04268 O -6.71387 0.62472 0.11964 O -6.75533 -1.85893 0.95458 H -5.13982 2.39087 -0.29232 H -6.1787 -0.50144 -2.38172 Add virtual bond connecting atoms O16 and C11 Dist= 3.78D+00. Add virtual bond connecting atoms O16 and H14 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4469 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4602 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4559 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3744 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.456 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3762 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3552 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0808 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0857 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0842 calculate D2E/DX2 analytically ! ! R18 R(14,16) 2.146 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4567 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4238 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.802 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4807 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7165 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5565 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3686 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0746 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5333 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4432 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6432 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.295 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.7404 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5186 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6253 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1103 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.26 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1492 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.991 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8586 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.5087 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 123.15 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.6084 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.4325 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 99.3594 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 121.8737 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.6511 calculate D2E/DX2 analytically ! ! A26 A(16,11,18) 97.8357 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.9399 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 122.801 calculate D2E/DX2 analytically ! ! A29 A(14,16,15) 114.5938 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8901 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.3043 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4314 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.3742 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1605 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4362 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.8508 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2542 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0328 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.004 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.7808 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.1825 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.6027 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.9784 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.3453 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.0305 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.0865 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -160.9623 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -173.8321 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 26.2921 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 2.382 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.3748 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.7753 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.9815 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -25.9062 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 61.1418 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.5203 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 161.8877 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -111.0643 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.6858 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.5067 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9127 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.2814 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2993 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) -39.9305 calculate D2E/DX2 analytically ! ! D36 D(18,11,16,15) -164.1872 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,11) 100.7055 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,14) 133.8832 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.396166 -1.613419 0.000000 2 6 0 -3.460519 -1.898370 -0.788413 3 6 0 -4.436627 -0.875601 -1.153530 4 6 0 -4.225953 0.469986 -0.639038 5 6 0 -3.082690 0.704919 0.231373 6 6 0 -2.199841 -0.280015 0.526263 7 1 0 -5.780409 -2.237183 -2.128260 8 1 0 -1.663291 -2.375743 0.264312 9 1 0 -3.623355 -2.901510 -1.180389 10 6 0 -5.581487 -1.216648 -1.833191 11 6 0 -5.166665 1.454568 -0.838224 12 1 0 -2.958692 1.713109 0.627485 13 1 0 -1.335125 -0.104373 1.161858 14 1 0 -5.866036 1.454488 -1.668707 15 16 0 -7.018691 -0.797663 0.042681 16 8 0 -6.713870 0.624717 0.119640 17 8 0 -6.755332 -1.858926 0.954580 18 1 0 -5.139823 2.390866 -0.292317 19 1 0 -6.178701 -0.501438 -2.381717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354858 0.000000 3 C 2.457334 1.460190 0.000000 4 C 2.845534 2.493454 1.455915 0.000000 5 C 2.428897 2.821317 2.499829 1.455974 0.000000 6 C 1.446880 2.436546 2.860007 2.454701 1.355167 7 H 4.046192 2.700347 2.147034 3.458740 4.636973 8 H 1.090002 2.136854 3.457180 3.934648 3.392087 9 H 2.135062 1.089243 2.183218 3.467444 3.910463 10 C 3.696524 2.460653 1.374393 2.471479 3.768134 11 C 4.217918 3.762394 2.462125 1.376232 2.459464 12 H 3.431612 3.911442 3.472424 2.180685 1.090288 13 H 2.180124 3.396952 3.946534 3.453983 2.138864 14 H 4.923072 4.219370 2.781714 2.172403 3.452415 15 S 4.694147 3.816132 2.846761 3.141824 4.217281 16 O 4.864785 4.216020 3.009610 2.605622 3.633784 17 O 4.469209 3.727650 3.284425 3.789618 4.537029 18 H 4.862859 4.632895 3.450504 2.155262 2.710805 19 H 4.606153 3.446527 2.164085 2.791741 4.227153 6 7 8 9 10 6 C 0.000000 7 H 4.868004 0.000000 8 H 2.179124 4.763849 0.000000 9 H 3.436756 2.447993 2.491073 0.000000 10 C 4.228455 1.080799 4.592960 2.664431 0.000000 11 C 3.697654 3.958522 5.306647 4.634037 2.880526 12 H 2.135098 5.582206 4.304494 5.000489 4.638691 13 H 1.087458 5.927420 2.464225 4.306517 5.314044 14 H 4.611657 3.721150 6.005855 4.923697 2.691280 15 S 4.870639 2.884189 5.587465 4.177365 2.400000 16 O 4.621725 3.756977 5.876397 4.865762 2.913154 17 O 4.840342 3.255373 5.164538 3.931203 3.092265 18 H 4.055511 5.019948 5.925932 5.576521 3.947596 19 H 4.933224 1.798802 5.559084 3.705850 1.081236 11 12 13 14 15 11 C 0.000000 12 H 2.662760 0.000000 13 H 4.594706 2.494948 0.000000 14 H 1.085736 3.713762 5.565186 0.000000 15 S 3.046069 4.809320 5.834049 3.054447 0.000000 16 O 2.000000 3.942571 5.527087 2.146049 1.456710 17 O 4.088674 5.223112 5.700883 4.318703 1.423797 18 H 1.084154 2.462260 4.776669 1.816215 3.716058 19 H 2.689340 4.932340 6.014550 2.105182 2.582835 16 17 18 19 16 O 0.000000 17 O 2.620558 0.000000 18 H 2.401378 4.714377 0.000000 19 H 2.794891 3.647760 3.716219 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 -2.557218 -1.105174 -0.264655 2 6 0 -1.492865 -1.390125 0.523758 3 6 0 -0.516757 -0.367356 0.888875 4 6 0 -0.727431 0.978231 0.374383 5 6 0 -1.870694 1.213164 -0.496028 6 6 0 -2.753543 0.228230 -0.790918 7 1 0 0.827025 -1.728938 1.863605 8 1 0 -3.290093 -1.867498 -0.528967 9 1 0 -1.330029 -2.393265 0.915734 10 6 0 0.628103 -0.708403 1.568536 11 6 0 0.213281 1.962813 0.573569 12 1 0 -1.994692 2.221354 -0.892140 13 1 0 -3.618259 0.403872 -1.426513 14 1 0 0.912652 1.962733 1.404052 15 16 0 2.065307 -0.289418 -0.307336 16 8 0 1.760486 1.132962 -0.384295 17 8 0 1.801948 -1.350681 -1.219235 18 1 0 0.186439 2.899111 0.027662 19 1 0 1.225317 0.006807 2.117062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6541643 0.8075639 0.6944075 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2128543955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.504000113682E-02 A.U. after 22 cycles NFock= 21 Conv=0.87D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=9.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.23D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.02D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.03D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.86D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.22D-07 Max=5.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.39D-07 Max=1.45D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.97D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.82D-09 Max=5.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16901 -1.09744 -1.08410 -1.01331 -0.98674 Alpha occ. eigenvalues -- -0.90046 -0.84438 -0.77142 -0.75029 -0.71331 Alpha occ. eigenvalues -- -0.63111 -0.60885 -0.58881 -0.56831 -0.54589 Alpha occ. eigenvalues -- -0.53565 -0.52461 -0.51720 -0.50976 -0.49444 Alpha occ. eigenvalues -- -0.47792 -0.45354 -0.44421 -0.43186 -0.42725 Alpha occ. eigenvalues -- -0.39682 -0.37452 -0.34297 -0.30779 Alpha virt. eigenvalues -- -0.03031 -0.01399 0.01950 0.03311 0.04589 Alpha virt. eigenvalues -- 0.09472 0.10285 0.14431 0.14605 0.16293 Alpha virt. eigenvalues -- 0.17249 0.18421 0.18877 0.19558 0.20824 Alpha virt. eigenvalues -- 0.20996 0.21210 0.21601 0.21708 0.22555 Alpha virt. eigenvalues -- 0.22799 0.22944 0.23679 0.27937 0.28916 Alpha virt. eigenvalues -- 0.29467 0.30090 0.33088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.057232 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.246220 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.801717 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172081 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.070173 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216846 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.828123 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858829 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839367 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.537550 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.070288 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858887 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846987 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853355 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.819407 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.631153 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.607557 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854247 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.829982 Mulliken charges: 1 1 C -0.057232 2 C -0.246220 3 C 0.198283 4 C -0.172081 5 C -0.070173 6 C -0.216846 7 H 0.171877 8 H 0.141171 9 H 0.160633 10 C -0.537550 11 C -0.070288 12 H 0.141113 13 H 0.153013 14 H 0.146645 15 S 1.180593 16 O -0.631153 17 O -0.607557 18 H 0.145753 19 H 0.170018 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083939 2 C -0.085587 3 C 0.198283 4 C -0.172081 5 C 0.070940 6 C -0.063834 10 C -0.195654 11 C 0.222109 15 S 1.180593 16 O -0.631153 17 O -0.607557 APT charges: 1 1 C -0.057232 2 C -0.246220 3 C 0.198283 4 C -0.172081 5 C -0.070173 6 C -0.216846 7 H 0.171877 8 H 0.141171 9 H 0.160633 10 C -0.537550 11 C -0.070288 12 H 0.141113 13 H 0.153013 14 H 0.146645 15 S 1.180593 16 O -0.631153 17 O -0.607557 18 H 0.145753 19 H 0.170018 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.083939 2 C -0.085587 3 C 0.198283 4 C -0.172081 5 C 0.070940 6 C -0.063834 10 C -0.195654 11 C 0.222109 15 S 1.180593 16 O -0.631153 17 O -0.607557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0127 Y= 1.5122 Z= 2.2654 Tot= 2.7238 N-N= 3.412128543955D+02 E-N=-6.110119007627D+02 KE=-3.439998749245D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.534 4.427 122.584 18.101 2.125 54.310 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 0.000014874 0.000002336 0.000023146 2 6 -0.000019295 -0.000010336 -0.000013153 3 6 -0.000002044 -0.000038513 -0.000006915 4 6 -0.000001128 0.000023894 0.000011643 5 6 -0.000019012 0.000022114 -0.000014166 6 6 0.000015445 -0.000023240 0.000012733 7 1 0.000004904 -0.000003334 -0.000001513 8 1 0.000003020 0.000001778 -0.000004546 9 1 0.000003465 0.000002448 -0.000004223 10 6 -0.003532256 0.001009139 0.004572755 11 6 -0.000513467 -0.000243234 0.000314915 12 1 -0.000003956 -0.000001376 -0.000000894 13 1 0.000000803 0.000000495 -0.000001856 14 1 -0.000002456 -0.000005110 0.000008474 15 16 0.003560946 -0.001045344 -0.004599299 16 8 0.000517046 0.000300765 -0.000310183 17 8 -0.000023109 0.000002983 0.000009724 18 1 -0.000006737 -0.000001379 0.000001650 19 1 0.000002959 0.000005912 0.000001706 ------------------------------------------------------------------- Cartesian Forces: Max 0.004599299 RMS 0.001109880 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013201350 RMS 0.002900720 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07833 0.00688 0.00838 0.00902 0.01111 Eigenvalues --- 0.01647 0.01665 0.01985 0.02262 0.02311 Eigenvalues --- 0.02471 0.02706 0.02913 0.03044 0.03306 Eigenvalues --- 0.03711 0.06392 0.07580 0.07890 0.08566 Eigenvalues --- 0.09469 0.10294 0.10803 0.10943 0.11158 Eigenvalues --- 0.11261 0.13790 0.14837 0.14990 0.16492 Eigenvalues --- 0.19227 0.20754 0.24384 0.26263 0.26368 Eigenvalues --- 0.26794 0.27166 0.27484 0.27947 0.28064 Eigenvalues --- 0.29665 0.40527 0.41379 0.43049 0.46033 Eigenvalues --- 0.48821 0.57149 0.63814 0.66534 0.70476 Eigenvalues --- 0.80680 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.65448 0.29105 -0.28105 -0.23789 0.22267 R19 R18 R7 A27 R9 1 0.20442 -0.16449 0.16323 -0.13879 0.13639 RFO step: Lambda0=1.589264526D-03 Lambda=-2.42262296D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04005279 RMS(Int)= 0.00080489 Iteration 2 RMS(Cart)= 0.00124705 RMS(Int)= 0.00027017 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00027017 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56031 0.00037 0.00000 -0.00166 -0.00166 2.55865 R2 2.73421 0.00062 0.00000 0.00341 0.00340 2.73761 R3 2.05981 0.00000 0.00000 0.00022 0.00022 2.06002 R4 2.75936 -0.00025 0.00000 0.00082 0.00082 2.76018 R5 2.05837 0.00000 0.00000 0.00072 0.00072 2.05909 R6 2.75128 -0.00261 0.00000 0.00828 0.00828 2.75956 R7 2.59723 0.00042 0.00000 0.00034 0.00034 2.59756 R8 2.75139 -0.00035 0.00000 0.00763 0.00763 2.75902 R9 2.60070 -0.00246 0.00000 -0.01583 -0.01583 2.58488 R10 2.56089 0.00031 0.00000 -0.00323 -0.00323 2.55766 R11 2.06035 0.00000 0.00000 0.00018 0.00018 2.06052 R12 2.05500 0.00000 0.00000 0.00074 0.00074 2.05574 R13 2.04241 0.00000 0.00000 0.00352 0.00352 2.04594 R14 2.04324 0.00000 0.00000 0.00490 0.00490 2.04814 R15 2.05174 -0.00015 0.00000 -0.00304 -0.00283 2.04892 R16 3.77945 -0.00426 0.00000 0.19084 0.19082 3.97027 R17 2.04875 0.00000 0.00000 -0.00219 -0.00219 2.04656 R18 4.05545 -0.00078 0.00000 0.02477 0.02469 4.08013 R19 2.75278 0.00052 0.00000 -0.00997 -0.00997 2.74282 R20 2.69059 0.00000 0.00000 0.00439 0.00439 2.69498 A1 2.10839 0.00006 0.00000 0.00010 0.00010 2.10849 A2 2.12024 -0.00003 0.00000 0.00084 0.00084 2.12108 A3 2.05454 -0.00003 0.00000 -0.00094 -0.00094 2.05360 A4 2.12156 -0.00078 0.00000 0.00094 0.00094 2.12250 A5 2.11828 0.00039 0.00000 -0.00016 -0.00016 2.11812 A6 2.04334 0.00039 0.00000 -0.00077 -0.00077 2.04256 A7 2.05134 0.00055 0.00000 0.00079 0.00079 2.05214 A8 2.10213 0.00268 0.00000 -0.00053 -0.00054 2.10159 A9 2.12307 -0.00344 0.00000 -0.00067 -0.00068 2.12240 A10 2.06464 0.00109 0.00000 -0.00417 -0.00417 2.06047 A11 2.10732 -0.00660 0.00000 0.00598 0.00597 2.11329 A12 2.10345 0.00532 0.00000 -0.00113 -0.00114 2.10231 A13 2.12276 -0.00098 0.00000 0.00119 0.00119 2.12395 A14 2.04396 0.00048 0.00000 -0.00280 -0.00280 2.04116 A15 2.11639 0.00049 0.00000 0.00163 0.00163 2.11801 A16 2.09700 0.00001 0.00000 0.00127 0.00126 2.09826 A17 2.05933 -0.00001 0.00000 -0.00183 -0.00183 2.05750 A18 2.12683 0.00000 0.00000 0.00056 0.00056 2.12740 A19 2.12073 0.00000 0.00000 -0.00273 -0.00293 2.11780 A20 2.14937 -0.00001 0.00000 -0.00609 -0.00629 2.14309 A21 1.96539 0.00001 0.00000 -0.00177 -0.00198 1.96340 A22 2.15430 0.00144 0.00000 0.01297 0.01157 2.16587 A23 1.73415 -0.01320 0.00000 -0.03338 -0.03320 1.70095 A24 2.12710 0.00095 0.00000 0.00602 0.00542 2.13252 A25 1.98359 -0.00178 0.00000 -0.00425 -0.00529 1.97830 A26 1.70756 0.00976 0.00000 0.03530 0.03543 1.74299 A27 2.28533 0.00001 0.00000 -0.00852 -0.00852 2.27681 A28 2.14328 -0.00959 0.00000 -0.02174 -0.02248 2.12080 A29 2.00004 -0.00697 0.00000 -0.00978 -0.00877 1.99127 D1 0.01554 0.00063 0.00000 -0.00066 -0.00066 0.01487 D2 -3.12945 0.00123 0.00000 0.00114 0.00114 -3.12831 D3 -3.13167 -0.00013 0.00000 -0.00066 -0.00066 -3.13233 D4 0.00653 0.00048 0.00000 0.00114 0.00114 0.00767 D5 -0.00280 -0.00050 0.00000 0.00014 0.00014 -0.00266 D6 3.13175 -0.00061 0.00000 -0.00019 -0.00019 3.13156 D7 -3.13899 0.00023 0.00000 0.00013 0.00013 -3.13886 D8 -0.00444 0.00012 0.00000 -0.00019 -0.00019 -0.00463 D9 0.00057 0.00038 0.00000 -0.00109 -0.00109 -0.00052 D10 -3.01949 0.00257 0.00000 0.00277 0.00276 -3.01672 D11 -3.13777 -0.00020 0.00000 -0.00282 -0.00282 -3.14059 D12 0.12536 0.00199 0.00000 0.00104 0.00104 0.12639 D13 -0.02797 -0.00150 0.00000 0.00337 0.00337 -0.02460 D14 -3.03650 -0.00031 0.00000 -0.00228 -0.00228 -3.03878 D15 2.99054 -0.00326 0.00000 -0.00052 -0.00053 2.99001 D16 -0.01798 -0.00207 0.00000 -0.00617 -0.00618 -0.02416 D17 -0.01896 -0.00099 0.00000 -0.02573 -0.02570 -0.04466 D18 -2.80932 -0.00099 0.00000 0.01238 0.01235 -2.79697 D19 -3.03394 0.00098 0.00000 -0.02182 -0.02179 -3.05573 D20 0.45888 0.00099 0.00000 0.01629 0.01626 0.47514 D21 0.04157 0.00166 0.00000 -0.00403 -0.00403 0.03755 D22 -3.11323 0.00108 0.00000 -0.00232 -0.00232 -3.11554 D23 3.05040 -0.00047 0.00000 0.00217 0.00215 3.05256 D24 -0.10440 -0.00105 0.00000 0.00388 0.00386 -0.10053 D25 -0.45215 -0.00156 0.00000 0.07240 0.07245 -0.37970 D26 1.06713 -0.00810 0.00000 -0.03619 -0.03616 1.03097 D27 2.90633 -0.00492 0.00000 -0.01388 -0.01394 2.89239 D28 2.82547 0.00001 0.00000 0.06684 0.06687 2.89235 D29 -1.93844 -0.00654 0.00000 -0.04175 -0.04173 -1.98017 D30 -0.09924 -0.00335 0.00000 -0.01945 -0.01951 -0.11875 D31 -0.02630 -0.00065 0.00000 0.00220 0.00220 -0.02410 D32 3.12261 -0.00054 0.00000 0.00255 0.00255 3.12516 D33 3.12905 -0.00004 0.00000 0.00045 0.00045 3.12950 D34 -0.00522 0.00007 0.00000 0.00080 0.00080 -0.00443 D35 -0.69692 0.00015 0.00000 0.00276 0.00199 -0.69493 D36 -2.86561 -0.00003 0.00000 -0.00461 -0.00421 -2.86982 D37 1.75764 0.00086 0.00000 0.02216 0.02259 1.78023 D38 2.33670 -0.00081 0.00000 0.00866 0.00823 2.34493 Item Value Threshold Converged? Maximum Force 0.013201 0.000450 NO RMS Force 0.002901 0.000300 NO Maximum Displacement 0.139638 0.001800 NO RMS Displacement 0.040877 0.001200 NO Predicted change in Energy=-4.452929D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.409168 -1.612435 0.013874 2 6 0 -3.480371 -1.893593 -0.765058 3 6 0 -4.445444 -0.863476 -1.140448 4 6 0 -4.216405 0.490618 -0.644020 5 6 0 -3.060134 0.719766 0.217467 6 6 0 -2.191593 -0.272921 0.520867 7 1 0 -5.799803 -2.222313 -2.104297 8 1 0 -1.685080 -2.380474 0.286217 9 1 0 -3.659366 -2.900475 -1.141130 10 6 0 -5.599167 -1.200707 -1.807267 11 6 0 -5.134581 1.483242 -0.850629 12 1 0 -2.920364 1.731932 0.598147 13 1 0 -1.320791 -0.102271 1.150151 14 1 0 -5.882438 1.465663 -1.635470 15 16 0 -7.006751 -0.859997 -0.006346 16 8 0 -6.753954 0.563490 0.121889 17 8 0 -6.734385 -1.932819 0.892927 18 1 0 -5.101771 2.421044 -0.309955 19 1 0 -6.181712 -0.482502 -2.372514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353981 0.000000 3 C 2.457605 1.460625 0.000000 4 C 2.849871 2.498172 1.460298 0.000000 5 C 2.429891 2.823403 2.503932 1.460011 0.000000 6 C 1.448682 2.437444 2.861567 2.457604 1.353455 7 H 4.044132 2.698403 2.147028 3.464037 4.642435 8 H 1.090118 2.136657 3.457784 3.939051 3.392195 9 H 2.134497 1.089623 2.183411 3.472308 3.912928 10 C 3.696237 2.460810 1.374572 2.475026 3.772858 11 C 4.214078 3.761216 2.462923 1.367857 2.455006 12 H 3.433291 3.913613 3.476309 2.182559 1.090382 13 H 2.180891 3.397153 3.948384 3.457622 2.137979 14 H 4.925305 4.220443 2.781166 2.170104 3.457620 15 S 4.658793 3.752242 2.801159 3.164936 4.256940 16 O 4.860400 4.188112 2.993150 2.651619 3.698360 17 O 4.425256 3.652268 3.243048 3.817784 4.581766 18 H 4.860446 4.631647 3.450877 2.149887 2.709392 19 H 4.604746 3.445625 2.162811 2.792326 4.230567 6 7 8 9 10 6 C 0.000000 7 H 4.869373 0.000000 8 H 2.180229 4.761356 0.000000 9 H 3.438114 2.443166 2.491089 0.000000 10 C 4.229959 1.082664 4.592886 2.663790 0.000000 11 C 3.691380 3.968040 5.302808 4.634395 2.886967 12 H 2.134599 5.588419 4.305242 5.003039 4.643530 13 H 1.087849 5.928537 2.463595 4.306837 5.315767 14 H 4.614629 3.718575 6.008616 4.924386 2.686873 15 S 4.879382 2.777414 5.542349 4.081210 2.310995 16 O 4.655525 3.691478 5.864079 4.813600 2.857897 17 O 4.850841 3.152872 5.105289 3.811757 3.019231 18 H 4.051771 5.026697 5.923156 5.575836 3.950497 19 H 4.933216 1.801316 5.557953 3.704744 1.083827 11 12 13 14 15 11 C 0.000000 12 H 2.657735 0.000000 13 H 4.589331 2.495524 0.000000 14 H 1.084239 3.719385 5.570163 0.000000 15 S 3.115863 4.876686 5.851647 3.053984 0.000000 16 O 2.100977 4.035901 5.569544 2.159113 1.451436 17 O 4.155578 5.297551 5.720496 4.320681 1.426121 18 H 1.082995 2.461313 4.774394 1.810852 3.806095 19 H 2.697548 4.936085 6.015172 2.104316 2.534155 16 17 18 19 16 O 0.000000 17 O 2.612746 0.000000 18 H 2.523233 4.802966 0.000000 19 H 2.764708 3.615518 3.721693 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 -2.511518 -1.173527 -0.225712 2 6 0 -1.421777 -1.401494 0.544845 3 6 0 -0.484269 -0.332883 0.880361 4 6 0 -0.761911 1.000314 0.353130 5 6 0 -1.936157 1.171574 -0.497428 6 6 0 -2.777391 0.145182 -0.763297 7 1 0 0.924442 -1.624203 1.859011 8 1 0 -3.214951 -1.970213 -0.468265 9 1 0 -1.206554 -2.392391 0.943695 10 6 0 0.688189 -0.617225 1.539103 11 6 0 0.127637 2.025679 0.521549 12 1 0 -2.112404 2.168839 -0.901573 13 1 0 -3.661409 0.272740 -1.384310 14 1 0 0.886100 2.051291 1.295921 15 16 0 2.060308 -0.279841 -0.289601 16 8 0 1.761684 1.131432 -0.450213 17 8 0 1.809436 -1.383304 -1.157503 18 1 0 0.058463 2.947812 -0.042156 19 1 0 1.255623 0.132849 2.077700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6592054 0.8138432 0.6904650 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2644346320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Endo\SO2_endo_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 0.017187 -0.003719 -0.010835 Ang= 2.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539174216379E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161449 0.000227155 0.000177836 2 6 -0.000265049 0.000139606 -0.000223277 3 6 0.001165944 0.000347804 0.000287247 4 6 0.001054689 -0.001203274 0.000263264 5 6 -0.000285592 0.000121645 -0.000324397 6 6 0.000119086 -0.000333197 -0.000012053 7 1 0.000212101 -0.000141706 -0.000356462 8 1 -0.000004059 -0.000003333 -0.000001673 9 1 -0.000001587 -0.000004640 0.000013082 10 6 -0.000865661 -0.000101030 0.000068188 11 6 -0.001547903 0.000153122 0.000554759 12 1 0.000002629 -0.000004930 0.000001674 13 1 -0.000014166 -0.000000893 0.000004754 14 1 0.000052343 -0.000008980 -0.000290421 15 16 -0.000592031 -0.000860106 0.000150397 16 8 0.000303320 0.001364017 0.000092651 17 8 0.000046196 -0.000148764 0.000193071 18 1 0.000237912 0.000381054 -0.000161507 19 1 0.000220379 0.000076450 -0.000437135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001547903 RMS 0.000461661 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 0.001836358 RMS 0.000437720 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08148 0.00688 0.00837 0.00900 0.01111 Eigenvalues --- 0.01651 0.01672 0.01974 0.02275 0.02310 Eigenvalues --- 0.02634 0.02705 0.02886 0.03046 0.03273 Eigenvalues --- 0.03707 0.06382 0.07644 0.07888 0.08546 Eigenvalues --- 0.09472 0.10294 0.10803 0.10943 0.11158 Eigenvalues --- 0.11261 0.13788 0.14837 0.14994 0.16492 Eigenvalues --- 0.19250 0.20996 0.24397 0.26263 0.26366 Eigenvalues --- 0.26795 0.27159 0.27485 0.27951 0.28064 Eigenvalues --- 0.29657 0.40532 0.41410 0.43066 0.46031 Eigenvalues --- 0.48933 0.57363 0.63814 0.66534 0.70486 Eigenvalues --- 0.81081 Eigenvectors required to have negative eigenvalues: R16 D25 D20 D28 D18 1 -0.66182 -0.28442 0.28239 -0.23777 0.21314 R19 R18 R7 A27 R9 1 0.20080 -0.16454 0.16141 -0.13489 0.13274 RFO step: Lambda0=2.367305323D-07 Lambda=-4.63583979D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00623472 RMS(Int)= 0.00001811 Iteration 2 RMS(Cart)= 0.00002227 RMS(Int)= 0.00000426 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55865 0.00013 0.00000 0.00024 0.00024 2.55889 R2 2.73761 -0.00029 0.00000 -0.00029 -0.00029 2.73732 R3 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76018 -0.00020 0.00000 -0.00030 -0.00030 2.75988 R5 2.05909 0.00000 0.00000 -0.00008 -0.00008 2.05901 R6 2.75956 -0.00015 0.00000 -0.00052 -0.00052 2.75904 R7 2.59756 0.00076 0.00000 -0.00012 -0.00012 2.59744 R8 2.75902 -0.00023 0.00000 -0.00105 -0.00105 2.75797 R9 2.58488 0.00156 0.00000 0.00184 0.00184 2.58671 R10 2.55766 0.00017 0.00000 0.00042 0.00042 2.55808 R11 2.06052 0.00000 0.00000 -0.00003 -0.00003 2.06049 R12 2.05574 -0.00001 0.00000 -0.00009 -0.00009 2.05565 R13 2.04594 0.00019 0.00000 0.00012 0.00012 2.04606 R14 2.04814 0.00016 0.00000 -0.00018 -0.00018 2.04795 R15 2.04892 0.00018 0.00000 0.00082 0.00081 2.04973 R16 3.97027 0.00017 0.00000 -0.00568 -0.00568 3.96459 R17 2.04656 0.00026 0.00000 0.00055 0.00055 2.04711 R18 4.08013 0.00006 0.00000 0.00084 0.00084 4.08098 R19 2.74282 0.00105 0.00000 0.00160 0.00160 2.74442 R20 2.69498 0.00024 0.00000 -0.00040 -0.00040 2.69458 A1 2.10849 -0.00006 0.00000 0.00015 0.00015 2.10864 A2 2.12108 0.00002 0.00000 -0.00019 -0.00019 2.12089 A3 2.05360 0.00003 0.00000 0.00004 0.00004 2.05364 A4 2.12250 0.00005 0.00000 -0.00029 -0.00029 2.12221 A5 2.11812 -0.00003 0.00000 0.00002 0.00002 2.11814 A6 2.04256 -0.00002 0.00000 0.00026 0.00026 2.04283 A7 2.05214 0.00003 0.00000 -0.00006 -0.00006 2.05208 A8 2.10159 -0.00018 0.00000 0.00093 0.00093 2.10252 A9 2.12240 0.00018 0.00000 -0.00068 -0.00068 2.12172 A10 2.06047 -0.00004 0.00000 0.00067 0.00067 2.06114 A11 2.11329 0.00058 0.00000 -0.00124 -0.00124 2.11204 A12 2.10231 -0.00051 0.00000 0.00101 0.00101 2.10331 A13 2.12395 0.00009 0.00000 -0.00035 -0.00035 2.12360 A14 2.04116 -0.00004 0.00000 0.00041 0.00041 2.04157 A15 2.11801 -0.00005 0.00000 -0.00006 -0.00006 2.11796 A16 2.09826 -0.00006 0.00000 -0.00005 -0.00005 2.09821 A17 2.05750 0.00003 0.00000 0.00016 0.00016 2.05766 A18 2.12740 0.00003 0.00000 -0.00011 -0.00011 2.12729 A19 2.11780 -0.00013 0.00000 -0.00030 -0.00030 2.11750 A20 2.14309 -0.00015 0.00000 -0.00020 -0.00020 2.14289 A21 1.96340 0.00004 0.00000 -0.00053 -0.00053 1.96288 A22 2.16587 -0.00030 0.00000 -0.00236 -0.00238 2.16349 A23 1.70095 0.00184 0.00000 0.00471 0.00472 1.70566 A24 2.13252 -0.00006 0.00000 0.00090 0.00088 2.13340 A25 1.97830 0.00026 0.00000 0.00021 0.00019 1.97849 A26 1.74299 -0.00116 0.00000 0.00191 0.00191 1.74489 A27 2.27681 -0.00013 0.00000 -0.00027 -0.00027 2.27654 A28 2.12080 0.00101 0.00000 -0.00259 -0.00259 2.11821 A29 1.99127 0.00063 0.00000 -0.00514 -0.00514 1.98613 D1 0.01487 -0.00010 0.00000 -0.00015 -0.00015 0.01473 D2 -3.12831 -0.00018 0.00000 0.00000 0.00000 -3.12831 D3 -3.13233 0.00001 0.00000 0.00005 0.00005 -3.13228 D4 0.00767 -0.00006 0.00000 0.00019 0.00019 0.00786 D5 -0.00266 0.00008 0.00000 0.00077 0.00077 -0.00190 D6 3.13156 0.00009 0.00000 0.00073 0.00073 3.13230 D7 -3.13886 -0.00003 0.00000 0.00058 0.00058 -3.13827 D8 -0.00463 -0.00002 0.00000 0.00055 0.00055 -0.00408 D9 -0.00052 -0.00006 0.00000 -0.00177 -0.00177 -0.00229 D10 -3.01672 -0.00036 0.00000 -0.00341 -0.00341 -3.02014 D11 -3.14059 0.00001 0.00000 -0.00191 -0.00191 3.14069 D12 0.12639 -0.00028 0.00000 -0.00355 -0.00355 0.12284 D13 -0.02460 0.00023 0.00000 0.00299 0.00299 -0.02161 D14 -3.03878 0.00000 0.00000 -0.00098 -0.00098 -3.03976 D15 2.99001 0.00051 0.00000 0.00478 0.00478 2.99479 D16 -0.02416 0.00027 0.00000 0.00080 0.00080 -0.02336 D17 -0.04466 -0.00020 0.00000 -0.00339 -0.00339 -0.04805 D18 -2.79697 0.00055 0.00000 -0.00003 -0.00003 -2.79700 D19 -3.05573 -0.00049 0.00000 -0.00515 -0.00515 -3.06088 D20 0.47514 0.00025 0.00000 -0.00179 -0.00179 0.47335 D21 0.03755 -0.00026 0.00000 -0.00251 -0.00251 0.03504 D22 -3.11554 -0.00016 0.00000 -0.00183 -0.00183 -3.11738 D23 3.05256 0.00006 0.00000 0.00127 0.00127 3.05383 D24 -0.10053 0.00016 0.00000 0.00195 0.00195 -0.09858 D25 -0.37970 0.00001 0.00000 0.00124 0.00124 -0.37846 D26 1.03097 0.00113 0.00000 0.00774 0.00773 1.03870 D27 2.89239 0.00097 0.00000 0.01365 0.01365 2.90604 D28 2.89235 -0.00027 0.00000 -0.00280 -0.00280 2.88955 D29 -1.98017 0.00085 0.00000 0.00369 0.00369 -1.97648 D30 -0.11875 0.00069 0.00000 0.00961 0.00961 -0.10914 D31 -0.02410 0.00010 0.00000 0.00062 0.00062 -0.02348 D32 3.12516 0.00009 0.00000 0.00065 0.00065 3.12581 D33 3.12950 0.00000 0.00000 -0.00009 -0.00009 3.12941 D34 -0.00443 -0.00001 0.00000 -0.00006 -0.00006 -0.00449 D35 -0.69493 0.00015 0.00000 -0.00298 -0.00298 -0.69791 D36 -2.86982 -0.00002 0.00000 -0.00589 -0.00589 -2.87571 D37 1.78023 -0.00007 0.00000 0.00092 0.00092 1.78116 D38 2.34493 0.00011 0.00000 -0.00047 -0.00047 2.34445 Item Value Threshold Converged? Maximum Force 0.001836 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.021775 0.001800 NO RMS Displacement 0.006229 0.001200 NO Predicted change in Energy=-2.307375D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.406993 -1.612775 0.012547 2 6 0 -3.477840 -1.894659 -0.766834 3 6 0 -4.443971 -0.865329 -1.141029 4 6 0 -4.217699 0.487694 -0.641230 5 6 0 -3.061397 0.718243 0.218899 6 6 0 -2.191054 -0.273632 0.520784 7 1 0 -5.792679 -2.221693 -2.115820 8 1 0 -1.681961 -2.380212 0.284048 9 1 0 -3.655502 -2.901395 -1.143807 10 6 0 -5.595681 -1.201371 -1.811786 11 6 0 -5.138278 1.479262 -0.848639 12 1 0 -2.922895 1.730164 0.600639 13 1 0 -1.320206 -0.102245 1.149724 14 1 0 -5.884265 1.458451 -1.635774 15 16 0 -7.013365 -0.853568 0.002362 16 8 0 -6.756957 0.570309 0.128684 17 8 0 -6.742471 -1.925533 0.902768 18 1 0 -5.102453 2.421668 -0.315634 19 1 0 -6.177609 -0.481607 -2.375499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354107 0.000000 3 C 2.457375 1.460463 0.000000 4 C 2.849219 2.497754 1.460023 0.000000 5 C 2.429912 2.823536 2.503720 1.459455 0.000000 6 C 1.448530 2.437521 2.861357 2.457068 1.353680 7 H 4.045195 2.699110 2.146848 3.463489 4.642633 8 H 1.090112 2.136655 3.457516 3.938400 3.392273 9 H 2.134589 1.089582 2.183405 3.471970 3.913018 10 C 3.696643 2.461265 1.374508 2.474262 3.772425 11 C 4.214529 3.761262 2.462653 1.368829 2.456058 12 H 3.433256 3.913731 3.476157 2.182313 1.090364 13 H 2.180820 3.397253 3.948133 3.457023 2.138079 14 H 4.923495 4.217735 2.778339 2.170006 3.457788 15 S 4.668530 3.765033 2.812342 3.166850 4.258583 16 O 4.868422 4.198884 3.003853 2.654698 3.699619 17 O 4.436968 3.666925 3.253343 3.818647 4.583397 18 H 4.863120 4.633965 3.452422 2.151524 2.711694 19 H 4.604329 3.445762 2.162558 2.790785 4.228630 6 7 8 9 10 6 C 0.000000 7 H 4.870147 0.000000 8 H 2.180115 4.762615 0.000000 9 H 3.438112 2.444244 2.491037 0.000000 10 C 4.230019 1.082730 4.593407 2.664690 0.000000 11 C 3.692437 3.966240 5.303268 4.634210 2.884902 12 H 2.134752 5.588559 4.305270 5.003114 4.643003 13 H 1.087803 5.929490 2.463615 4.306870 5.315853 14 H 4.614180 3.712451 6.006697 4.921145 2.681214 15 S 4.884647 2.801524 5.552825 4.096651 2.328504 16 O 4.659769 3.709839 5.872419 4.826073 2.872775 17 O 4.856963 3.178316 5.118429 3.830164 3.034525 18 H 4.054686 5.027711 5.925997 5.578040 3.950715 19 H 4.931970 1.800973 5.557764 3.705868 1.083731 11 12 13 14 15 11 C 0.000000 12 H 2.659189 0.000000 13 H 4.590457 2.495562 0.000000 14 H 1.084670 3.720898 5.570045 0.000000 15 S 3.111631 4.874993 5.856021 3.050211 0.000000 16 O 2.097970 4.033366 5.572532 2.159560 1.452283 17 O 4.151324 5.295712 5.725934 4.316486 1.425912 18 H 1.083285 2.463373 4.777321 1.811570 3.805243 19 H 2.693792 4.933811 6.013774 2.096919 2.547758 16 17 18 19 16 O 0.000000 17 O 2.613167 0.000000 18 H 2.522366 4.803365 0.000000 19 H 2.777248 3.626435 3.718603 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 -2.518551 -1.166360 -0.232690 2 6 0 -1.432295 -1.400850 0.541046 3 6 0 -0.491225 -0.337097 0.881296 4 6 0 -0.760050 0.997426 0.353615 5 6 0 -1.931137 1.176423 -0.498748 6 6 0 -2.776751 0.154385 -0.768607 7 1 0 0.904557 -1.633287 1.871570 8 1 0 -3.224819 -1.959420 -0.478833 9 1 0 -1.222921 -2.393450 0.938661 10 6 0 0.676234 -0.625973 1.546777 11 6 0 0.134808 2.018378 0.528483 12 1 0 -2.101562 2.175171 -0.901675 13 1 0 -3.658477 0.287378 -1.391653 14 1 0 0.889194 2.036052 1.307648 15 16 0 2.064883 -0.280925 -0.290212 16 8 0 1.767838 1.132115 -0.445800 17 8 0 1.814478 -1.380221 -1.163178 18 1 0 0.067375 2.947018 -0.025221 19 1 0 1.243807 0.122192 2.087686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573084 0.8107177 0.6893761 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0763183761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Endo\SO2_endo_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001804 0.001005 0.001148 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540719963300E-02 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004520 -0.000002005 -0.000006594 2 6 0.000007684 -0.000015258 0.000015989 3 6 -0.000155761 -0.000022762 0.000022831 4 6 0.000038517 0.000083386 -0.000024436 5 6 -0.000001584 -0.000009596 -0.000004867 6 6 -0.000003427 0.000002337 -0.000000165 7 1 -0.000068915 0.000049857 0.000105621 8 1 -0.000000470 -0.000000082 -0.000000040 9 1 0.000000487 0.000001754 -0.000001617 10 6 0.000016842 0.000073531 0.000102645 11 6 -0.000156900 -0.000038220 0.000052137 12 1 0.000001135 -0.000000617 0.000000442 13 1 0.000000111 0.000000975 -0.000000742 14 1 0.000032280 0.000011212 -0.000000985 15 16 0.000197208 -0.000033032 -0.000205573 16 8 0.000090417 -0.000069274 -0.000111559 17 8 -0.000002197 0.000029411 -0.000049709 18 1 0.000048326 -0.000017743 0.000020672 19 1 -0.000039232 -0.000043875 0.000085950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205573 RMS 0.000062774 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 0.000871804 RMS 0.000192322 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08377 0.00215 0.00792 0.00866 0.01111 Eigenvalues --- 0.01366 0.01681 0.01899 0.02217 0.02279 Eigenvalues --- 0.02432 0.02716 0.02863 0.03038 0.03215 Eigenvalues --- 0.03651 0.06300 0.07849 0.07950 0.08546 Eigenvalues --- 0.09560 0.10293 0.10804 0.10943 0.11157 Eigenvalues --- 0.11261 0.13788 0.14838 0.15018 0.16493 Eigenvalues --- 0.19314 0.22465 0.24713 0.26263 0.26367 Eigenvalues --- 0.26804 0.27158 0.27490 0.28005 0.28066 Eigenvalues --- 0.29665 0.40571 0.41533 0.43195 0.46031 Eigenvalues --- 0.49301 0.58381 0.63814 0.66534 0.70538 Eigenvalues --- 0.83046 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 R19 1 -0.67220 0.24944 -0.24936 -0.24099 0.20217 D18 A29 R7 R18 A26 1 0.19125 -0.17071 0.15502 -0.15235 0.14639 RFO step: Lambda0=4.890525577D-06 Lambda=-7.15160440D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00261736 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55889 0.00001 0.00000 -0.00015 -0.00015 2.55875 R2 2.73732 0.00004 0.00000 0.00019 0.00019 2.73752 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.75988 0.00000 0.00000 0.00021 0.00021 2.76009 R5 2.05901 0.00000 0.00000 0.00003 0.00003 2.05905 R6 2.75904 -0.00015 0.00000 0.00055 0.00055 2.75960 R7 2.59744 -0.00009 0.00000 -0.00038 -0.00038 2.59706 R8 2.75797 -0.00003 0.00000 0.00035 0.00035 2.75832 R9 2.58671 -0.00018 0.00000 -0.00072 -0.00072 2.58599 R10 2.55808 0.00001 0.00000 -0.00018 -0.00018 2.55790 R11 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R12 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 R13 2.04606 -0.00006 0.00000 -0.00004 -0.00004 2.04602 R14 2.04795 -0.00005 0.00000 0.00001 0.00001 2.04796 R15 2.04973 -0.00002 0.00000 -0.00023 -0.00023 2.04950 R16 3.96459 -0.00029 0.00000 0.00823 0.00823 3.97281 R17 2.04711 0.00000 0.00000 -0.00005 -0.00005 2.04706 R18 4.08098 -0.00006 0.00000 0.00055 0.00055 4.08153 R19 2.74442 -0.00001 0.00000 -0.00083 -0.00083 2.74359 R20 2.69458 -0.00005 0.00000 -0.00005 -0.00005 2.69454 A1 2.10864 0.00000 0.00000 -0.00001 -0.00001 2.10863 A2 2.12089 0.00000 0.00000 0.00006 0.00006 2.12095 A3 2.05364 0.00000 0.00000 -0.00005 -0.00005 2.05359 A4 2.12221 -0.00005 0.00000 0.00011 0.00011 2.12232 A5 2.11814 0.00003 0.00000 0.00000 0.00000 2.11814 A6 2.04283 0.00002 0.00000 -0.00010 -0.00010 2.04273 A7 2.05208 0.00004 0.00000 -0.00005 -0.00005 2.05203 A8 2.10252 0.00015 0.00000 -0.00026 -0.00026 2.10226 A9 2.12172 -0.00020 0.00000 0.00034 0.00034 2.12206 A10 2.06114 0.00006 0.00000 -0.00022 -0.00022 2.06091 A11 2.11204 -0.00041 0.00000 0.00028 0.00028 2.11232 A12 2.10331 0.00034 0.00000 -0.00005 -0.00005 2.10326 A13 2.12360 -0.00005 0.00000 0.00014 0.00014 2.12374 A14 2.04157 0.00003 0.00000 -0.00015 -0.00015 2.04142 A15 2.11796 0.00003 0.00000 0.00001 0.00001 2.11797 A16 2.09821 0.00000 0.00000 0.00006 0.00006 2.09827 A17 2.05766 0.00000 0.00000 -0.00009 -0.00009 2.05758 A18 2.12729 0.00000 0.00000 0.00003 0.00003 2.12732 A19 2.11750 0.00004 0.00000 0.00036 0.00035 2.11786 A20 2.14289 0.00005 0.00000 0.00030 0.00030 2.14319 A21 1.96288 -0.00003 0.00000 0.00004 0.00004 1.96291 A22 2.16349 0.00010 0.00000 0.00062 0.00062 2.16411 A23 1.70566 -0.00087 0.00000 -0.00155 -0.00155 1.70411 A24 2.13340 0.00000 0.00000 -0.00030 -0.00030 2.13310 A25 1.97849 -0.00008 0.00000 -0.00006 -0.00006 1.97844 A26 1.74489 0.00070 0.00000 0.00310 0.00310 1.74800 A27 2.27654 0.00004 0.00000 0.00056 0.00056 2.27710 A28 2.11821 -0.00054 0.00000 -0.00006 -0.00006 2.11815 A29 1.98613 -0.00038 0.00000 0.00035 0.00035 1.98648 D1 0.01473 0.00005 0.00000 0.00012 0.00012 0.01485 D2 -3.12831 0.00009 0.00000 0.00016 0.00016 -3.12816 D3 -3.13228 -0.00001 0.00000 0.00004 0.00004 -3.13224 D4 0.00786 0.00003 0.00000 0.00008 0.00008 0.00794 D5 -0.00190 -0.00003 0.00000 0.00036 0.00036 -0.00153 D6 3.13230 -0.00004 0.00000 0.00034 0.00034 3.13264 D7 -3.13827 0.00002 0.00000 0.00044 0.00044 -3.13784 D8 -0.00408 0.00001 0.00000 0.00042 0.00042 -0.00366 D9 -0.00229 0.00002 0.00000 -0.00092 -0.00092 -0.00321 D10 -3.02014 0.00018 0.00000 -0.00126 -0.00126 -3.02139 D11 3.14069 -0.00001 0.00000 -0.00095 -0.00095 3.13974 D12 0.12284 0.00014 0.00000 -0.00129 -0.00129 0.12155 D13 -0.02161 -0.00010 0.00000 0.00123 0.00123 -0.02038 D14 -3.03976 0.00000 0.00000 0.00119 0.00119 -3.03857 D15 2.99479 -0.00023 0.00000 0.00152 0.00152 2.99632 D16 -0.02336 -0.00013 0.00000 0.00149 0.00149 -0.02187 D17 -0.04805 0.00003 0.00000 0.00065 0.00065 -0.04740 D18 -2.79700 -0.00015 0.00000 -0.00153 -0.00153 -2.79854 D19 -3.06088 0.00018 0.00000 0.00033 0.00033 -3.06055 D20 0.47335 0.00000 0.00000 -0.00186 -0.00186 0.47149 D21 0.03504 0.00012 0.00000 -0.00080 -0.00080 0.03423 D22 -3.11738 0.00008 0.00000 -0.00071 -0.00071 -3.11809 D23 3.05383 -0.00004 0.00000 -0.00075 -0.00075 3.05309 D24 -0.09858 -0.00008 0.00000 -0.00065 -0.00065 -0.09924 D25 -0.37846 -0.00014 0.00000 0.00255 0.00255 -0.37591 D26 1.03870 -0.00059 0.00000 -0.00250 -0.00250 1.03620 D27 2.90604 -0.00034 0.00000 0.00013 0.00013 2.90617 D28 2.88955 -0.00002 0.00000 0.00253 0.00253 2.89208 D29 -1.97648 -0.00046 0.00000 -0.00252 -0.00252 -1.97900 D30 -0.10914 -0.00022 0.00000 0.00011 0.00011 -0.10903 D31 -0.02348 -0.00005 0.00000 -0.00001 -0.00001 -0.02348 D32 3.12581 -0.00004 0.00000 0.00002 0.00002 3.12583 D33 3.12941 -0.00001 0.00000 -0.00010 -0.00010 3.12931 D34 -0.00449 0.00000 0.00000 -0.00008 -0.00008 -0.00456 D35 -0.69791 -0.00007 0.00000 -0.00036 -0.00036 -0.69827 D36 -2.87571 0.00000 0.00000 -0.00045 -0.00045 -2.87616 D37 1.78116 0.00002 0.00000 0.00115 0.00116 1.78231 D38 2.34445 -0.00005 0.00000 0.00069 0.00069 2.34515 Item Value Threshold Converged? Maximum Force 0.000872 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.009794 0.001800 NO RMS Displacement 0.002620 0.001200 NO Predicted change in Energy=-1.130454D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.407759 -1.612629 0.013575 2 6 0 -3.479117 -1.894397 -0.765010 3 6 0 -4.444422 -0.864558 -1.140380 4 6 0 -4.217186 0.488947 -0.641469 5 6 0 -3.059862 0.719283 0.217657 6 6 0 -2.190279 -0.272965 0.520073 7 1 0 -5.793592 -2.220930 -2.114539 8 1 0 -1.683407 -2.380429 0.285870 9 1 0 -3.658014 -2.901475 -1.140534 10 6 0 -5.595712 -1.200510 -1.811487 11 6 0 -5.137065 1.480716 -0.848497 12 1 0 -2.920217 1.731516 0.598174 13 1 0 -1.318816 -0.101671 1.148210 14 1 0 -5.885353 1.459544 -1.633268 15 16 0 -7.013326 -0.856921 -0.000168 16 8 0 -6.758383 0.566522 0.128916 17 8 0 -6.742962 -1.930716 0.898178 18 1 0 -5.099858 2.423272 -0.315904 19 1 0 -6.177946 -0.480826 -2.374992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354030 0.000000 3 C 2.457482 1.460576 0.000000 4 C 2.849513 2.498066 1.460316 0.000000 5 C 2.429959 2.823603 2.503961 1.459640 0.000000 6 C 1.448633 2.437537 2.861511 2.457243 1.353584 7 H 4.045091 2.699008 2.146856 3.463874 4.642981 8 H 1.090114 2.136621 3.457637 3.938694 3.392270 9 H 2.134532 1.089600 2.183454 3.472276 3.913101 10 C 3.696449 2.461009 1.374306 2.474579 3.772740 11 C 4.214387 3.761269 2.462775 1.368446 2.455857 12 H 3.433318 3.913807 3.476402 2.182389 1.090371 13 H 2.180869 3.397232 3.948298 3.457214 2.138022 14 H 4.923819 4.218147 2.778610 2.169910 3.457934 15 S 4.667175 3.761910 2.810589 3.168758 4.261660 16 O 4.867230 4.196285 3.002252 2.656538 3.702738 17 O 4.435953 3.663358 3.252030 3.821626 4.588118 18 H 4.862555 4.633655 3.452416 2.150980 2.711060 19 H 4.604404 3.445852 2.162550 2.791082 4.229011 6 7 8 9 10 6 C 0.000000 7 H 4.870279 0.000000 8 H 2.180177 4.762460 0.000000 9 H 3.438157 2.443875 2.491021 0.000000 10 C 4.230069 1.082707 4.593174 2.664233 0.000000 11 C 3.692144 3.966872 5.303110 4.634272 2.885599 12 H 2.134679 5.589000 4.305267 5.003204 4.643438 13 H 1.087817 5.929622 2.463594 4.306867 5.315929 14 H 4.614330 3.712941 6.007065 4.921617 2.681705 15 S 4.886045 2.796218 5.550759 4.091302 2.325631 16 O 4.661043 3.705914 5.870650 4.821908 2.870430 17 O 4.859838 3.172064 5.116274 3.823038 3.031776 18 H 4.053912 5.028416 5.925353 5.577800 3.951510 19 H 4.932149 1.800979 5.557837 3.705872 1.083734 11 12 13 14 15 11 C 0.000000 12 H 2.658979 0.000000 13 H 4.590187 2.495516 0.000000 14 H 1.084551 3.720932 5.570214 0.000000 15 S 3.115216 4.879710 5.858039 3.050467 0.000000 16 O 2.102323 4.038433 5.574436 2.159852 1.451843 17 O 4.155436 5.302389 5.729685 4.317125 1.425888 18 H 1.083259 2.462702 4.776531 1.811415 3.810606 19 H 2.694674 4.934265 6.013972 2.097808 2.545407 16 17 18 19 16 O 0.000000 17 O 2.613082 0.000000 18 H 2.529050 4.809469 0.000000 19 H 2.775500 3.624233 3.719664 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 -2.515656 -1.170768 -0.231244 2 6 0 -1.427876 -1.401983 0.541200 3 6 0 -0.489582 -0.335378 0.880676 4 6 0 -0.762492 0.998429 0.352472 5 6 0 -1.935550 1.173776 -0.498256 6 6 0 -2.778486 0.149314 -0.766819 7 1 0 0.910015 -1.627515 1.870880 8 1 0 -3.219784 -1.965934 -0.476727 9 1 0 -1.214953 -2.394013 0.938402 10 6 0 0.678520 -0.620968 1.546028 11 6 0 0.129679 2.021599 0.525101 12 1 0 -2.109449 2.171993 -0.901032 13 1 0 -3.661527 0.279655 -1.388588 14 1 0 0.886863 2.041409 1.301330 15 16 0 2.065244 -0.279422 -0.289428 16 8 0 1.766633 1.132360 -0.449270 17 8 0 1.817090 -1.382042 -1.158799 18 1 0 0.058566 2.949550 -0.029245 19 1 0 1.245240 0.128936 2.085427 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575970 0.8108754 0.6889693 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0718756344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Endo\SO2_endo_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000910 -0.000135 -0.000771 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824042548E-02 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004981 0.000008899 0.000010400 2 6 -0.000011347 0.000002666 -0.000006443 3 6 0.000029034 0.000007601 0.000038072 4 6 0.000054553 -0.000045175 -0.000018954 5 6 -0.000013975 0.000005324 -0.000012836 6 6 0.000005320 -0.000014464 -0.000001817 7 1 -0.000000061 -0.000001847 0.000007050 8 1 0.000000448 0.000000456 -0.000000653 9 1 0.000002933 0.000001294 -0.000005278 10 6 -0.000035206 0.000010605 0.000000070 11 6 -0.000069017 0.000024808 0.000009971 12 1 0.000000039 0.000000045 -0.000000778 13 1 -0.000000859 -0.000000562 0.000000726 14 1 0.000005588 0.000000888 -0.000009905 15 16 -0.000006766 -0.000055353 -0.000002091 16 8 0.000013597 0.000054127 -0.000018994 17 8 0.000001203 -0.000001339 0.000001317 18 1 0.000011304 0.000002749 0.000017469 19 1 0.000008231 -0.000000721 -0.000007328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069017 RMS 0.000020069 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 0.000056630 RMS 0.000011511 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07818 0.00416 0.00769 0.00867 0.01107 Eigenvalues --- 0.01384 0.01682 0.01897 0.02233 0.02279 Eigenvalues --- 0.02462 0.02705 0.02800 0.03038 0.03194 Eigenvalues --- 0.03640 0.06268 0.07849 0.07922 0.08543 Eigenvalues --- 0.09558 0.10292 0.10803 0.10943 0.11157 Eigenvalues --- 0.11261 0.13787 0.14838 0.15014 0.16493 Eigenvalues --- 0.19314 0.22308 0.24641 0.26263 0.26366 Eigenvalues --- 0.26801 0.27155 0.27491 0.27999 0.28065 Eigenvalues --- 0.29633 0.40565 0.41538 0.43173 0.46021 Eigenvalues --- 0.49344 0.58457 0.63814 0.66532 0.70538 Eigenvalues --- 0.83172 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.65515 0.26275 -0.23424 -0.23347 0.20142 R19 A29 R7 D17 A26 1 0.19999 -0.18141 0.15505 -0.15343 0.15342 RFO step: Lambda0=3.651806613D-08 Lambda=-1.40366737D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058656 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00001 0.00000 0.00001 0.00001 2.55875 R2 2.73752 -0.00001 0.00000 -0.00002 -0.00002 2.73750 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 -0.00001 0.00000 0.00000 0.00000 2.76009 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05904 R6 2.75960 -0.00003 0.00000 -0.00004 -0.00004 2.75955 R7 2.59706 0.00002 0.00000 0.00003 0.00003 2.59709 R8 2.75832 -0.00001 0.00000 0.00001 0.00001 2.75833 R9 2.58599 0.00005 0.00000 0.00008 0.00008 2.58607 R10 2.55790 0.00001 0.00000 0.00001 0.00001 2.55791 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R14 2.04796 0.00000 0.00000 -0.00001 -0.00001 2.04795 R15 2.04950 0.00000 0.00000 -0.00003 -0.00003 2.04947 R16 3.97281 -0.00001 0.00000 0.00011 0.00011 3.97292 R17 2.04706 0.00001 0.00000 0.00005 0.00005 2.04711 R18 4.08153 0.00000 0.00000 -0.00001 -0.00001 4.08152 R19 2.74359 0.00006 0.00000 0.00002 0.00002 2.74361 R20 2.69454 0.00000 0.00000 -0.00001 -0.00001 2.69453 A1 2.10863 0.00000 0.00000 -0.00002 -0.00002 2.10861 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05359 0.00000 0.00000 0.00001 0.00001 2.05360 A4 2.12232 0.00000 0.00000 0.00001 0.00001 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11814 A6 2.04273 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05203 0.00001 0.00000 0.00003 0.00003 2.05206 A8 2.10226 0.00001 0.00000 -0.00005 -0.00005 2.10221 A9 2.12206 -0.00002 0.00000 0.00003 0.00003 2.12209 A10 2.06091 0.00000 0.00000 -0.00005 -0.00005 2.06086 A11 2.11232 -0.00002 0.00000 0.00018 0.00018 2.11250 A12 2.10326 0.00001 0.00000 -0.00018 -0.00018 2.10309 A13 2.12374 0.00000 0.00000 0.00004 0.00004 2.12378 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11797 0.00000 0.00000 -0.00003 -0.00003 2.11794 A16 2.09827 0.00000 0.00000 -0.00001 -0.00001 2.09826 A17 2.05758 0.00000 0.00000 0.00001 0.00001 2.05758 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11786 0.00000 0.00000 -0.00005 -0.00005 2.11781 A20 2.14319 0.00000 0.00000 -0.00006 -0.00006 2.14313 A21 1.96291 0.00000 0.00000 0.00013 0.00013 1.96304 A22 2.16411 0.00000 0.00000 0.00008 0.00008 2.16419 A23 1.70411 -0.00001 0.00000 0.00032 0.00032 1.70443 A24 2.13310 -0.00001 0.00000 -0.00024 -0.00024 2.13286 A25 1.97844 0.00001 0.00000 0.00023 0.00023 1.97866 A26 1.74800 0.00002 0.00000 -0.00077 -0.00077 1.74723 A27 2.27710 0.00000 0.00000 -0.00003 -0.00003 2.27707 A28 2.11815 0.00000 0.00000 0.00038 0.00038 2.11853 A29 1.98648 0.00000 0.00000 0.00108 0.00108 1.98756 D1 0.01485 0.00000 0.00000 -0.00022 -0.00022 0.01463 D2 -3.12816 0.00000 0.00000 -0.00041 -0.00041 -3.12857 D3 -3.13224 0.00000 0.00000 -0.00006 -0.00006 -3.13230 D4 0.00794 0.00000 0.00000 -0.00025 -0.00025 0.00769 D5 -0.00153 0.00000 0.00000 -0.00016 -0.00016 -0.00170 D6 3.13264 0.00000 0.00000 -0.00009 -0.00009 3.13255 D7 -3.13784 0.00000 0.00000 -0.00032 -0.00032 -3.13815 D8 -0.00366 0.00000 0.00000 -0.00024 -0.00024 -0.00390 D9 -0.00321 0.00000 0.00000 0.00059 0.00059 -0.00262 D10 -3.02139 0.00001 0.00000 0.00049 0.00049 -3.02090 D11 3.13974 0.00000 0.00000 0.00077 0.00077 3.14051 D12 0.12155 0.00001 0.00000 0.00067 0.00067 0.12223 D13 -0.02038 0.00000 0.00000 -0.00057 -0.00057 -0.02095 D14 -3.03857 0.00000 0.00000 -0.00012 -0.00012 -3.03869 D15 2.99632 -0.00001 0.00000 -0.00048 -0.00048 2.99584 D16 -0.02187 0.00000 0.00000 -0.00003 -0.00003 -0.02190 D17 -0.04740 0.00000 0.00000 0.00043 0.00043 -0.04697 D18 -2.79854 0.00001 0.00000 0.00034 0.00034 -2.79820 D19 -3.06055 0.00001 0.00000 0.00033 0.00033 -3.06022 D20 0.47149 0.00001 0.00000 0.00024 0.00024 0.47173 D21 0.03423 0.00000 0.00000 0.00022 0.00022 0.03445 D22 -3.11809 0.00000 0.00000 0.00017 0.00017 -3.11792 D23 3.05309 -0.00001 0.00000 -0.00020 -0.00020 3.05289 D24 -0.09924 -0.00001 0.00000 -0.00025 -0.00025 -0.09949 D25 -0.37591 -0.00002 0.00000 -0.00077 -0.00077 -0.37668 D26 1.03620 -0.00002 0.00000 -0.00062 -0.00062 1.03558 D27 2.90617 -0.00001 0.00000 -0.00142 -0.00142 2.90475 D28 2.89208 -0.00001 0.00000 -0.00032 -0.00032 2.89176 D29 -1.97900 -0.00001 0.00000 -0.00017 -0.00017 -1.97917 D30 -0.10903 -0.00001 0.00000 -0.00097 -0.00097 -0.11000 D31 -0.02348 0.00000 0.00000 0.00016 0.00016 -0.02333 D32 3.12583 0.00000 0.00000 0.00008 0.00008 3.12591 D33 3.12931 0.00000 0.00000 0.00021 0.00021 3.12952 D34 -0.00456 0.00000 0.00000 0.00013 0.00013 -0.00443 D35 -0.69827 0.00000 0.00000 0.00162 0.00162 -0.69665 D36 -2.87616 0.00001 0.00000 0.00200 0.00200 -2.87416 D37 1.78231 0.00000 0.00000 -0.00140 -0.00139 1.78092 D38 2.34515 0.00000 0.00000 -0.00099 -0.00099 2.34416 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002226 0.001800 NO RMS Displacement 0.000587 0.001200 YES Predicted change in Energy=-5.192410D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.407713 -1.612678 0.013479 2 6 0 -3.478899 -1.894385 -0.765369 3 6 0 -4.444361 -0.864619 -1.140528 4 6 0 -4.217114 0.488909 -0.641755 5 6 0 -3.059978 0.719168 0.217656 6 6 0 -2.190458 -0.273090 0.520243 7 1 0 -5.793688 -2.221252 -2.114080 8 1 0 -1.683274 -2.380434 0.285664 9 1 0 -3.657443 -2.901327 -1.141424 10 6 0 -5.595746 -1.200722 -1.811429 11 6 0 -5.136947 1.480815 -0.848613 12 1 0 -2.920379 1.731391 0.598218 13 1 0 -1.319185 -0.101834 1.148654 14 1 0 -5.884959 1.460129 -1.633640 15 16 0 -7.013549 -0.856907 0.000119 16 8 0 -6.758973 0.566736 0.127859 17 8 0 -6.742570 -1.929795 0.899356 18 1 0 -5.100076 2.422804 -0.314943 19 1 0 -6.177965 -0.481134 -2.375060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354033 0.000000 3 C 2.457491 1.460575 0.000000 4 C 2.849549 2.498065 1.460292 0.000000 5 C 2.429947 2.823560 2.503909 1.459647 0.000000 6 C 1.448622 2.437515 2.861494 2.457278 1.353588 7 H 4.044959 2.698908 2.146844 3.463856 4.642868 8 H 1.090112 2.136629 3.457647 3.938728 3.392266 9 H 2.134535 1.089599 2.183442 3.472261 3.913061 10 C 3.696424 2.460985 1.374321 2.474594 3.772702 11 C 4.214454 3.761386 2.462915 1.368489 2.455776 12 H 3.433300 3.913767 3.476353 2.182388 1.090372 13 H 2.180864 3.397218 3.948281 3.457243 2.138027 14 H 4.924062 4.218505 2.779017 2.169980 3.457866 15 S 4.667451 3.762457 2.811025 3.169113 4.261697 16 O 4.867894 4.196887 3.002501 2.656956 3.703223 17 O 4.435801 3.663893 3.252305 3.821398 4.587287 18 H 4.862283 4.633489 3.452347 2.150902 2.710726 19 H 4.604380 3.445771 2.162524 2.791105 4.229035 6 7 8 9 10 6 C 0.000000 7 H 4.870140 0.000000 8 H 2.180174 4.762312 0.000000 9 H 3.438141 2.443789 2.491034 0.000000 10 C 4.230034 1.082710 4.593142 2.664204 0.000000 11 C 3.692120 3.967117 5.303177 4.634419 2.885854 12 H 2.134668 5.588905 4.305255 5.003169 4.643412 13 H 1.087816 5.929464 2.463601 4.306863 5.315884 14 H 4.614391 3.713721 6.007313 4.922033 2.682421 15 S 4.886060 2.796308 5.551082 4.092215 2.325959 16 O 4.661610 3.705529 5.871408 4.822658 2.870165 17 O 4.859025 3.172715 5.116266 3.824483 3.032344 18 H 4.053549 5.028444 5.925061 5.577690 3.951595 19 H 4.932168 1.801053 5.557791 3.705702 1.083728 11 12 13 14 15 11 C 0.000000 12 H 2.658813 0.000000 13 H 4.590115 2.495498 0.000000 14 H 1.084535 3.720687 5.570205 0.000000 15 S 3.115594 4.879657 5.857905 3.051482 0.000000 16 O 2.102381 4.038869 5.574971 2.159846 1.451856 17 O 4.155200 5.301332 5.728586 4.317772 1.425884 18 H 1.083285 2.462315 4.776091 1.811559 3.810138 19 H 2.694995 4.934321 6.013998 2.098585 2.545757 16 17 18 19 16 O 0.000000 17 O 2.613072 0.000000 18 H 2.528438 4.808059 0.000000 19 H 2.774924 3.624803 3.720051 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 -2.515962 -1.170397 -0.231177 2 6 0 -1.428465 -1.401665 0.541655 3 6 0 -0.489823 -0.335279 0.880848 4 6 0 -0.762425 0.998537 0.352571 5 6 0 -1.935188 1.173926 -0.498565 6 6 0 -2.778252 0.149589 -0.767226 7 1 0 0.909582 -1.627835 1.870748 8 1 0 -3.220321 -1.965408 -0.476496 9 1 0 -1.216131 -2.393544 0.939546 10 6 0 0.678260 -0.621169 1.546136 11 6 0 0.129890 2.021678 0.524960 12 1 0 -2.108803 2.172114 -0.901542 13 1 0 -3.661025 0.279984 -1.389362 14 1 0 0.886725 2.041927 1.301496 15 16 0 2.065389 -0.279939 -0.289489 16 8 0 1.767457 1.132126 -0.448220 17 8 0 1.816430 -1.381764 -1.159631 18 1 0 0.059355 2.948984 -0.030590 19 1 0 1.245080 0.128602 2.085605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574697 0.8107767 0.6889617 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0662211418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Endo\SO2_endo_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000022 0.000092 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540822012016E-02 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003476 0.000004641 0.000000040 2 6 -0.000003179 0.000000308 -0.000001927 3 6 0.000003087 0.000005773 -0.000007207 4 6 0.000017874 -0.000015554 0.000012982 5 6 -0.000005701 0.000002669 -0.000008473 6 6 0.000001600 -0.000006772 0.000000304 7 1 -0.000000058 0.000006856 -0.000001065 8 1 -0.000000427 -0.000000218 0.000000276 9 1 -0.000002181 -0.000000692 0.000004236 10 6 -0.000014339 0.000009535 0.000021908 11 6 -0.000064879 -0.000025042 0.000044796 12 1 -0.000000052 -0.000000493 0.000000896 13 1 -0.000000235 0.000000266 -0.000000285 14 1 0.000006045 -0.000003684 -0.000008090 15 16 0.000024579 -0.000028368 -0.000036447 16 8 0.000016730 0.000036292 0.000000897 17 8 0.000000134 0.000003793 -0.000006031 18 1 0.000019252 0.000016072 -0.000023553 19 1 -0.000001726 -0.000005383 0.000006742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064879 RMS 0.000015942 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 0.000083055 RMS 0.000021313 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06115 0.00445 0.00672 0.00866 0.01094 Eigenvalues --- 0.01630 0.01698 0.01965 0.02279 0.02285 Eigenvalues --- 0.02489 0.02718 0.02773 0.03042 0.03182 Eigenvalues --- 0.03601 0.06218 0.07887 0.07912 0.08545 Eigenvalues --- 0.09559 0.10291 0.10803 0.10943 0.11157 Eigenvalues --- 0.11261 0.13790 0.14838 0.15011 0.16493 Eigenvalues --- 0.19313 0.22317 0.24634 0.26263 0.26367 Eigenvalues --- 0.26801 0.27154 0.27490 0.28002 0.28065 Eigenvalues --- 0.29631 0.40571 0.41553 0.43195 0.46023 Eigenvalues --- 0.49365 0.58576 0.63814 0.66542 0.70546 Eigenvalues --- 0.83466 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.64889 0.29028 -0.28517 -0.26134 0.23632 R19 R18 R7 A27 D17 1 0.19093 -0.16261 0.15265 -0.14907 -0.13730 RFO step: Lambda0=1.403620013D-07 Lambda=-2.00793636D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054173 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00000 0.00000 -0.00002 -0.00002 2.55873 R2 2.73750 0.00000 0.00000 0.00003 0.00003 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 0.00000 0.00000 0.00002 0.00002 2.76011 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75955 -0.00002 0.00000 0.00008 0.00008 2.75963 R7 2.59709 0.00000 0.00000 -0.00008 -0.00008 2.59701 R8 2.75833 -0.00001 0.00000 0.00002 0.00002 2.75835 R9 2.58607 0.00000 0.00000 -0.00009 -0.00009 2.58598 R10 2.55791 0.00001 0.00000 -0.00002 -0.00002 2.55789 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04602 -0.00001 0.00000 -0.00001 -0.00001 2.04602 R14 2.04795 -0.00001 0.00000 -0.00001 -0.00001 2.04794 R15 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R16 3.97292 -0.00005 0.00000 0.00120 0.00120 3.97412 R17 2.04711 0.00000 0.00000 -0.00001 -0.00001 2.04710 R18 4.08152 -0.00001 0.00000 0.00007 0.00007 4.08158 R19 2.74361 0.00002 0.00000 -0.00006 -0.00006 2.74355 R20 2.69453 -0.00001 0.00000 -0.00002 -0.00002 2.69451 A1 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12233 -0.00001 0.00000 -0.00001 -0.00001 2.12233 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A8 2.10221 0.00002 0.00000 0.00003 0.00003 2.10224 A9 2.12209 -0.00003 0.00000 -0.00001 -0.00001 2.12208 A10 2.06086 0.00001 0.00000 0.00000 0.00000 2.06086 A11 2.11250 -0.00005 0.00000 -0.00006 -0.00006 2.11244 A12 2.10309 0.00004 0.00000 0.00009 0.00009 2.10318 A13 2.12378 -0.00001 0.00000 -0.00001 -0.00001 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11794 0.00000 0.00000 0.00001 0.00001 2.11796 A16 2.09826 0.00000 0.00000 0.00002 0.00002 2.09827 A17 2.05758 0.00000 0.00000 -0.00002 -0.00002 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11781 0.00000 0.00000 0.00005 0.00005 2.11786 A20 2.14313 0.00000 0.00000 0.00006 0.00006 2.14319 A21 1.96304 0.00000 0.00000 -0.00003 -0.00003 1.96301 A22 2.16419 0.00000 0.00000 -0.00003 -0.00003 2.16416 A23 1.70443 -0.00008 0.00000 -0.00017 -0.00017 1.70425 A24 2.13286 0.00001 0.00000 0.00007 0.00007 2.13293 A25 1.97866 -0.00001 0.00000 -0.00007 -0.00007 1.97859 A26 1.74723 0.00008 0.00000 0.00093 0.00093 1.74816 A27 2.27707 0.00000 0.00000 0.00008 0.00008 2.27715 A28 2.11853 -0.00008 0.00000 -0.00034 -0.00034 2.11818 A29 1.98756 -0.00006 0.00000 -0.00060 -0.00060 1.98696 D1 0.01463 0.00000 0.00000 0.00009 0.00009 0.01472 D2 -3.12857 0.00001 0.00000 0.00017 0.00017 -3.12840 D3 -3.13230 0.00000 0.00000 0.00003 0.00003 -3.13227 D4 0.00769 0.00000 0.00000 0.00011 0.00011 0.00779 D5 -0.00170 0.00000 0.00000 0.00015 0.00015 -0.00155 D6 3.13255 0.00000 0.00000 0.00011 0.00011 3.13266 D7 -3.13815 0.00000 0.00000 0.00020 0.00020 -3.13795 D8 -0.00390 0.00000 0.00000 0.00017 0.00017 -0.00374 D9 -0.00262 0.00000 0.00000 -0.00043 -0.00043 -0.00305 D10 -3.02090 0.00001 0.00000 -0.00054 -0.00054 -3.02144 D11 3.14051 0.00000 0.00000 -0.00050 -0.00050 3.14001 D12 0.12223 0.00001 0.00000 -0.00061 -0.00061 0.12162 D13 -0.02095 -0.00001 0.00000 0.00053 0.00053 -0.02043 D14 -3.03869 0.00000 0.00000 0.00024 0.00024 -3.03845 D15 2.99584 -0.00002 0.00000 0.00064 0.00064 2.99648 D16 -0.02190 -0.00001 0.00000 0.00035 0.00035 -0.02155 D17 -0.04697 -0.00001 0.00000 -0.00018 -0.00018 -0.04714 D18 -2.79820 -0.00001 0.00000 -0.00042 -0.00042 -2.79862 D19 -3.06022 0.00001 0.00000 -0.00029 -0.00029 -3.06051 D20 0.47173 0.00000 0.00000 -0.00054 -0.00054 0.47120 D21 0.03445 0.00001 0.00000 -0.00032 -0.00032 0.03414 D22 -3.11792 0.00001 0.00000 -0.00025 -0.00025 -3.11817 D23 3.05289 0.00000 0.00000 -0.00004 -0.00004 3.05285 D24 -0.09949 0.00000 0.00000 0.00003 0.00003 -0.09946 D25 -0.37668 -0.00002 0.00000 0.00079 0.00079 -0.37589 D26 1.03558 -0.00005 0.00000 0.00006 0.00006 1.03564 D27 2.90475 -0.00001 0.00000 0.00110 0.00110 2.90585 D28 2.89176 -0.00001 0.00000 0.00050 0.00050 2.89225 D29 -1.97917 -0.00005 0.00000 -0.00022 -0.00022 -1.97940 D30 -0.11000 0.00000 0.00000 0.00082 0.00082 -0.10919 D31 -0.02333 0.00000 0.00000 -0.00003 -0.00003 -0.02336 D32 3.12591 0.00000 0.00000 0.00001 0.00001 3.12592 D33 3.12952 0.00000 0.00000 -0.00010 -0.00010 3.12942 D34 -0.00443 0.00000 0.00000 -0.00006 -0.00006 -0.00449 D35 -0.69665 0.00000 0.00000 -0.00071 -0.00071 -0.69736 D36 -2.87416 -0.00001 0.00000 -0.00100 -0.00100 -2.87516 D37 1.78092 0.00000 0.00000 0.00071 0.00071 1.78162 D38 2.34416 -0.00001 0.00000 0.00041 0.00041 2.34457 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001803 0.001800 NO RMS Displacement 0.000542 0.001200 YES Predicted change in Energy=-3.021567D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.407802 -1.612658 0.013661 2 6 0 -3.479124 -1.894399 -0.764974 3 6 0 -4.444413 -0.864541 -1.140374 4 6 0 -4.217105 0.489023 -0.641599 5 6 0 -3.059725 0.719332 0.217485 6 6 0 -2.190256 -0.272962 0.520061 7 1 0 -5.793558 -2.220936 -2.114483 8 1 0 -1.683477 -2.380467 0.286000 9 1 0 -3.657961 -2.901443 -1.140619 10 6 0 -5.595616 -1.200488 -1.811576 11 6 0 -5.136933 1.480866 -0.848469 12 1 0 -2.919957 1.731606 0.597851 13 1 0 -1.318811 -0.101683 1.148229 14 1 0 -5.885395 1.459782 -1.633060 15 16 0 -7.013636 -0.857272 -0.000120 16 8 0 -6.759165 0.566273 0.128544 17 8 0 -6.742933 -1.930749 0.898478 18 1 0 -5.099552 2.423279 -0.315596 19 1 0 -6.177857 -0.480788 -2.375033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457490 1.460587 0.000000 4 C 2.849562 2.498107 1.460336 0.000000 5 C 2.429964 2.823599 2.503957 1.459657 0.000000 6 C 1.448638 2.437530 2.861509 2.457273 1.353579 7 H 4.045038 2.698964 2.146832 3.463880 4.642962 8 H 1.090113 2.136622 3.457649 3.938741 3.392272 9 H 2.134532 1.089601 2.183454 3.472307 3.913099 10 C 3.696421 2.460981 1.374278 2.474587 3.772737 11 C 4.214417 3.761345 2.462870 1.368441 2.455807 12 H 3.433319 3.913805 3.476402 2.182394 1.090372 13 H 2.180869 3.397223 3.948296 3.457243 2.138020 14 H 4.923944 4.218323 2.778785 2.169921 3.457918 15 S 4.667387 3.762102 2.810896 3.169320 4.262211 16 O 4.867781 4.196660 3.002575 2.657283 3.703673 17 O 4.435926 3.663447 3.252216 3.821903 4.588323 18 H 4.862377 4.633581 3.452423 2.150892 2.710812 19 H 4.604378 3.445831 2.162516 2.791034 4.228970 6 7 8 9 10 6 C 0.000000 7 H 4.870237 0.000000 8 H 2.180181 4.762407 0.000000 9 H 3.438158 2.443823 2.491033 0.000000 10 C 4.230048 1.082705 4.593147 2.664195 0.000000 11 C 3.692112 3.967025 5.303137 4.634365 2.885762 12 H 2.134668 5.589000 4.305261 5.003206 4.643453 13 H 1.087818 5.929576 2.463590 4.306867 5.315907 14 H 4.614367 3.713204 6.007197 4.921812 2.681953 15 S 4.886410 2.796194 5.550908 4.091446 2.325930 16 O 4.661816 3.705685 5.871173 4.822167 2.870428 17 O 4.859869 3.172295 5.116196 3.823247 3.032163 18 H 4.053645 5.028555 5.925154 5.577769 3.951673 19 H 4.932111 1.801024 5.557816 3.705836 1.083723 11 12 13 14 15 11 C 0.000000 12 H 2.658890 0.000000 13 H 4.590133 2.495502 0.000000 14 H 1.084538 3.720843 5.570227 0.000000 15 S 3.115863 4.880375 5.858383 3.050928 0.000000 16 O 2.103015 4.039525 5.575246 2.159880 1.451824 17 O 4.155740 5.302675 5.729656 4.317379 1.425872 18 H 1.083279 2.462403 4.776214 1.811515 3.811202 19 H 2.694811 4.934231 6.013935 2.098063 2.545678 16 17 18 19 16 O 0.000000 17 O 2.613079 0.000000 18 H 2.529831 4.809599 0.000000 19 H 2.775275 3.624578 3.719896 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 -2.515598 -1.170992 -0.231190 2 6 0 -1.427859 -1.401936 0.541383 3 6 0 -0.489682 -0.335167 0.880708 4 6 0 -0.762758 0.998575 0.352368 5 6 0 -1.935860 1.173627 -0.498389 6 6 0 -2.778588 0.148996 -0.766935 7 1 0 0.909967 -1.627015 1.871161 8 1 0 -3.219625 -1.966275 -0.476582 9 1 0 -1.214925 -2.393833 0.938910 10 6 0 0.678337 -0.620522 1.546250 11 6 0 0.129266 2.021921 0.524665 12 1 0 -2.109952 2.171791 -0.901217 13 1 0 -3.661601 0.279124 -1.388788 14 1 0 0.886592 2.042037 1.300729 15 16 0 2.065506 -0.279585 -0.289363 16 8 0 1.767254 1.132267 -0.449081 17 8 0 1.817121 -1.382097 -1.158779 18 1 0 0.057919 2.949603 -0.030141 19 1 0 1.244984 0.129551 2.085469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574987 0.8107511 0.6888723 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0619832954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Endo\SO2_endo_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000099 -0.000002 -0.000113 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825131230E-02 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000124 0.000000128 0.000000060 2 6 -0.000000200 0.000000064 -0.000000049 3 6 0.000000792 0.000000292 0.000000087 4 6 0.000001012 -0.000001240 -0.000000683 5 6 -0.000000115 0.000000375 -0.000000483 6 6 0.000000036 -0.000000281 0.000000033 7 1 0.000000156 0.000000097 -0.000000447 8 1 -0.000000012 0.000000000 -0.000000002 9 1 -0.000000007 -0.000000003 0.000000085 10 6 -0.000000327 0.000000261 0.000000256 11 6 -0.000001862 -0.000000610 0.000002238 12 1 0.000000030 -0.000000010 -0.000000014 13 1 -0.000000039 0.000000000 0.000000033 14 1 0.000000445 -0.000000217 0.000000074 15 16 0.000000683 0.000000198 0.000000536 16 8 -0.000001737 0.000000397 -0.000000786 17 8 0.000000131 0.000000020 -0.000000188 18 1 0.000000961 0.000000609 -0.000000794 19 1 -0.000000071 -0.000000080 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002238 RMS 0.000000599 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 0.000001815 RMS 0.000000404 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06491 0.00124 0.00618 0.00863 0.01087 Eigenvalues --- 0.01598 0.01699 0.01957 0.02170 0.02282 Eigenvalues --- 0.02355 0.02716 0.02855 0.03036 0.03190 Eigenvalues --- 0.03549 0.06117 0.07832 0.07937 0.08536 Eigenvalues --- 0.09550 0.10290 0.10804 0.10943 0.11156 Eigenvalues --- 0.11261 0.13793 0.14839 0.15017 0.16494 Eigenvalues --- 0.19310 0.22807 0.24831 0.26264 0.26368 Eigenvalues --- 0.26805 0.27151 0.27493 0.28029 0.28067 Eigenvalues --- 0.29617 0.40576 0.41600 0.43244 0.46010 Eigenvalues --- 0.49473 0.59017 0.63814 0.66528 0.70567 Eigenvalues --- 0.84397 Eigenvectors required to have negative eigenvalues: R16 D25 D28 D20 D18 1 -0.64725 -0.28911 -0.27396 0.25890 0.21914 R19 R18 R7 A27 D37 1 0.19333 -0.15625 0.14932 -0.14474 -0.13583 RFO step: Lambda0=2.345804107D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015610 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75963 0.00000 0.00000 0.00001 0.00001 2.75964 R7 2.59701 0.00000 0.00000 -0.00001 -0.00001 2.59700 R8 2.75835 0.00000 0.00000 0.00000 0.00000 2.75836 R9 2.58598 0.00000 0.00000 -0.00001 -0.00001 2.58597 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R14 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R15 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R16 3.97412 0.00000 0.00000 0.00029 0.00029 3.97441 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 4.08158 0.00000 0.00000 -0.00011 -0.00011 4.08147 R19 2.74355 0.00000 0.00000 0.00000 0.00000 2.74355 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12232 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00001 0.00001 2.10225 A9 2.12208 0.00000 0.00000 -0.00001 -0.00001 2.12207 A10 2.06086 0.00000 0.00000 0.00000 0.00000 2.06086 A11 2.11244 0.00000 0.00000 0.00001 0.00001 2.11245 A12 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11786 0.00000 0.00000 0.00001 0.00001 2.11787 A20 2.14319 0.00000 0.00000 0.00001 0.00001 2.14320 A21 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 A22 2.16416 0.00000 0.00000 -0.00001 -0.00001 2.16415 A23 1.70425 0.00000 0.00000 0.00007 0.00007 1.70432 A24 2.13293 0.00000 0.00000 -0.00001 -0.00001 2.13292 A25 1.97859 0.00000 0.00000 0.00001 0.00001 1.97860 A26 1.74816 0.00000 0.00000 0.00021 0.00021 1.74837 A27 2.27715 0.00000 0.00000 -0.00003 -0.00003 2.27713 A28 2.11818 0.00000 0.00000 -0.00007 -0.00007 2.11811 A29 1.98696 0.00000 0.00000 0.00014 0.00014 1.98710 D1 0.01472 0.00000 0.00000 -0.00006 -0.00006 0.01466 D2 -3.12840 0.00000 0.00000 -0.00007 -0.00007 -3.12847 D3 -3.13227 0.00000 0.00000 -0.00003 -0.00003 -3.13230 D4 0.00779 0.00000 0.00000 -0.00004 -0.00004 0.00775 D5 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D6 3.13266 0.00000 0.00000 0.00001 0.00001 3.13267 D7 -3.13795 0.00000 0.00000 -0.00003 -0.00003 -3.13798 D8 -0.00374 0.00000 0.00000 -0.00002 -0.00002 -0.00375 D9 -0.00305 0.00000 0.00000 0.00005 0.00005 -0.00300 D10 -3.02144 0.00000 0.00000 0.00001 0.00001 -3.02143 D11 3.14001 0.00000 0.00000 0.00006 0.00006 3.14007 D12 0.12162 0.00000 0.00000 0.00002 0.00002 0.12164 D13 -0.02043 0.00000 0.00000 0.00002 0.00002 -0.02041 D14 -3.03845 0.00000 0.00000 -0.00004 -0.00004 -3.03849 D15 2.99648 0.00000 0.00000 0.00006 0.00006 2.99653 D16 -0.02155 0.00000 0.00000 0.00000 0.00000 -0.02154 D17 -0.04714 0.00000 0.00000 -0.00006 -0.00006 -0.04720 D18 -2.79862 0.00000 0.00000 -0.00007 -0.00007 -2.79870 D19 -3.06051 0.00000 0.00000 -0.00010 -0.00010 -3.06061 D20 0.47120 0.00000 0.00000 -0.00011 -0.00011 0.47108 D21 0.03414 0.00000 0.00000 -0.00008 -0.00008 0.03406 D22 -3.11817 0.00000 0.00000 -0.00007 -0.00007 -3.11824 D23 3.05285 0.00000 0.00000 -0.00003 -0.00003 3.05282 D24 -0.09946 0.00000 0.00000 -0.00002 -0.00002 -0.09948 D25 -0.37589 0.00000 0.00000 0.00005 0.00005 -0.37584 D26 1.03564 0.00000 0.00000 -0.00013 -0.00013 1.03551 D27 2.90585 0.00000 0.00000 0.00017 0.00017 2.90603 D28 2.89225 0.00000 0.00000 0.00000 0.00000 2.89225 D29 -1.97940 0.00000 0.00000 -0.00018 -0.00018 -1.97958 D30 -0.10919 0.00000 0.00000 0.00012 0.00012 -0.10907 D31 -0.02336 0.00000 0.00000 0.00007 0.00007 -0.02328 D32 3.12592 0.00000 0.00000 0.00006 0.00006 3.12598 D33 3.12942 0.00000 0.00000 0.00006 0.00006 3.12948 D34 -0.00449 0.00000 0.00000 0.00005 0.00005 -0.00444 D35 -0.69736 0.00000 0.00000 0.00046 0.00046 -0.69690 D36 -2.87516 0.00000 0.00000 0.00039 0.00039 -2.87477 D37 1.78162 0.00000 0.00000 -0.00060 -0.00060 1.78102 D38 2.34457 0.00000 0.00000 -0.00054 -0.00054 2.34403 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.001053 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-9.458424D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,16) 2.103 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 2.1599 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6621 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6004 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3609 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0387 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5738 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4496 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5862 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0789 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0339 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5031 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6831 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.964 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.35 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.89 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3445 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.7956 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.472 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9972 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6464 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.2077 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.3651 -DE/DX = 0.0 ! ! A26 A(16,11,18) 100.162 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4712 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.363 -DE/DX = 0.0 ! ! A29 A(14,16,15) 113.8444 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8434 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2443 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4658 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4465 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0889 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4884 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7913 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2141 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1749 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1159 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9092 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9682 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1703 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0904 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6856 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2345 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7011 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -160.3493 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.3542 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 26.9976 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.956 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6579 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9152 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6987 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5371 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 59.338 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.4931 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.7139 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -113.4111 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -6.256 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3383 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.1018 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3024 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2575 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) -39.9557 -DE/DX = 0.0 ! ! D36 D(18,11,16,15) -164.7343 -DE/DX = 0.0 ! ! D37 D(17,15,16,11) 102.0794 -DE/DX = 0.0 ! ! D38 D(17,15,16,14) 134.3341 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.407802 -1.612658 0.013661 2 6 0 -3.479124 -1.894399 -0.764974 3 6 0 -4.444413 -0.864541 -1.140374 4 6 0 -4.217105 0.489023 -0.641599 5 6 0 -3.059725 0.719332 0.217485 6 6 0 -2.190256 -0.272962 0.520061 7 1 0 -5.793558 -2.220936 -2.114483 8 1 0 -1.683477 -2.380467 0.286000 9 1 0 -3.657961 -2.901443 -1.140619 10 6 0 -5.595616 -1.200488 -1.811576 11 6 0 -5.136933 1.480866 -0.848469 12 1 0 -2.919957 1.731606 0.597851 13 1 0 -1.318811 -0.101683 1.148229 14 1 0 -5.885395 1.459782 -1.633060 15 16 0 -7.013636 -0.857272 -0.000120 16 8 0 -6.759165 0.566273 0.128544 17 8 0 -6.742933 -1.930749 0.898478 18 1 0 -5.099552 2.423279 -0.315596 19 1 0 -6.177857 -0.480788 -2.375033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457490 1.460587 0.000000 4 C 2.849562 2.498107 1.460336 0.000000 5 C 2.429964 2.823599 2.503957 1.459657 0.000000 6 C 1.448638 2.437530 2.861509 2.457273 1.353579 7 H 4.045038 2.698964 2.146832 3.463880 4.642962 8 H 1.090113 2.136622 3.457649 3.938741 3.392272 9 H 2.134532 1.089601 2.183454 3.472307 3.913099 10 C 3.696421 2.460981 1.374278 2.474587 3.772737 11 C 4.214417 3.761345 2.462870 1.368441 2.455807 12 H 3.433319 3.913805 3.476402 2.182394 1.090372 13 H 2.180869 3.397223 3.948296 3.457243 2.138020 14 H 4.923944 4.218323 2.778785 2.169921 3.457918 15 S 4.667387 3.762102 2.810896 3.169320 4.262211 16 O 4.867781 4.196660 3.002575 2.657283 3.703673 17 O 4.435926 3.663447 3.252216 3.821903 4.588323 18 H 4.862377 4.633581 3.452423 2.150892 2.710812 19 H 4.604378 3.445831 2.162516 2.791034 4.228970 6 7 8 9 10 6 C 0.000000 7 H 4.870237 0.000000 8 H 2.180181 4.762407 0.000000 9 H 3.438158 2.443823 2.491033 0.000000 10 C 4.230048 1.082705 4.593147 2.664195 0.000000 11 C 3.692112 3.967025 5.303137 4.634365 2.885762 12 H 2.134668 5.589000 4.305261 5.003206 4.643453 13 H 1.087818 5.929576 2.463590 4.306867 5.315907 14 H 4.614367 3.713204 6.007197 4.921812 2.681953 15 S 4.886410 2.796194 5.550908 4.091446 2.325930 16 O 4.661816 3.705685 5.871173 4.822167 2.870428 17 O 4.859869 3.172295 5.116196 3.823247 3.032163 18 H 4.053645 5.028555 5.925154 5.577769 3.951673 19 H 4.932111 1.801024 5.557816 3.705836 1.083723 11 12 13 14 15 11 C 0.000000 12 H 2.658890 0.000000 13 H 4.590133 2.495502 0.000000 14 H 1.084538 3.720843 5.570227 0.000000 15 S 3.115863 4.880375 5.858383 3.050928 0.000000 16 O 2.103015 4.039525 5.575246 2.159880 1.451824 17 O 4.155740 5.302675 5.729656 4.317379 1.425872 18 H 1.083279 2.462403 4.776214 1.811515 3.811202 19 H 2.694811 4.934231 6.013935 2.098063 2.545678 16 17 18 19 16 O 0.000000 17 O 2.613079 0.000000 18 H 2.529831 4.809599 0.000000 19 H 2.775275 3.624578 3.719896 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 -2.515598 -1.170992 -0.231190 2 6 0 -1.427859 -1.401936 0.541383 3 6 0 -0.489682 -0.335167 0.880708 4 6 0 -0.762758 0.998575 0.352368 5 6 0 -1.935860 1.173627 -0.498389 6 6 0 -2.778588 0.148996 -0.766935 7 1 0 0.909967 -1.627015 1.871161 8 1 0 -3.219625 -1.966275 -0.476582 9 1 0 -1.214925 -2.393833 0.938910 10 6 0 0.678337 -0.620522 1.546250 11 6 0 0.129266 2.021921 0.524665 12 1 0 -2.109952 2.171791 -0.901217 13 1 0 -3.661601 0.279124 -1.388788 14 1 0 0.886592 2.042037 1.300729 15 16 0 2.065506 -0.279585 -0.289363 16 8 0 1.767254 1.132267 -0.449081 17 8 0 1.817121 -1.382097 -1.158779 18 1 0 0.057919 2.949603 -0.030141 19 1 0 1.244984 0.129551 2.085469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574987 0.8107511 0.6888723 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058301 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243014 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808450 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141883 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079289 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209048 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826409 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857452 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838216 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529612 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101523 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856481 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846398 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848862 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808471 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645445 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621892 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852579 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826674 Mulliken charges: 1 1 C -0.058301 2 C -0.243014 3 C 0.191550 4 C -0.141883 5 C -0.079289 6 C -0.209048 7 H 0.173591 8 H 0.142548 9 H 0.161784 10 C -0.529612 11 C -0.101523 12 H 0.143519 13 H 0.153602 14 H 0.151138 15 S 1.191529 16 O -0.645445 17 O -0.621892 18 H 0.147421 19 H 0.173326 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084247 2 C -0.081230 3 C 0.191550 4 C -0.141883 5 C 0.064230 6 C -0.055446 10 C -0.182695 11 C 0.197036 15 S 1.191529 16 O -0.645445 17 O -0.621892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4337 Y= 1.3977 Z= 2.4956 Tot= 2.8930 N-N= 3.410619832954D+02 E-N=-6.107041573553D+02 KE=-3.438851000488D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RPM6|ZDO|C8H8O2S1|CP2215|20-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-2.407802282,-1.612657993,0.01 36608014|C,-3.4791235922,-1.8943990635,-0.7649735679|C,-4.4444130218,- 0.8645414449,-1.1403738943|C,-4.2171053322,0.4890226416,-0.6415992004| C,-3.059724828,0.7193321764,0.2174854325|C,-2.1902561281,-0.2729617401 ,0.5200608342|H,-5.7935575228,-2.2209364598,-2.1144825274|H,-1.6834773 794,-2.3804669682,0.2859999125|H,-3.6579608736,-2.9014426105,-1.140619 3956|C,-5.5956158714,-1.2004876429,-1.8115758679|C,-5.1369329785,1.480 8657103,-0.8484694241|H,-2.9199574096,1.7316057889,0.597851181|H,-1.31 88111306,-0.1016830314,1.148228539|H,-5.8853950469,1.4597815533,-1.633 0604865|S,-7.0136358136,-0.857272179,-0.0001195452|O,-6.7591646099,0.5 662733139,0.1285443229|O,-6.7429328736,-1.9307493731,0.8984779027|H,-5 .0995517793,2.4232787432,-0.3155964594|H,-6.1778571867,-0.4807881112,- 2.3750325573||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=9. 004e-009|RMSF=5.991e-007|Dipole=0.1657423,0.5310828,-0.9929803|PG=C01 [X(C8H8O2S1)]||@ TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 11:54:35 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Endo\SO2_endo_optimisedTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.407802282,-1.612657993,0.0136608014 C,0,-3.4791235922,-1.8943990635,-0.7649735679 C,0,-4.4444130218,-0.8645414449,-1.1403738943 C,0,-4.2171053322,0.4890226416,-0.6415992004 C,0,-3.059724828,0.7193321764,0.2174854325 C,0,-2.1902561281,-0.2729617401,0.5200608342 H,0,-5.7935575228,-2.2209364598,-2.1144825274 H,0,-1.6834773794,-2.3804669682,0.2859999125 H,0,-3.6579608736,-2.9014426105,-1.1406193956 C,0,-5.5956158714,-1.2004876429,-1.8115758679 C,0,-5.1369329785,1.4808657103,-0.8484694241 H,0,-2.9199574096,1.7316057889,0.597851181 H,0,-1.3188111306,-0.1016830314,1.148228539 H,0,-5.8853950469,1.4597815533,-1.6330604865 S,0,-7.0136358136,-0.857272179,-0.0001195452 O,0,-6.7591646099,0.5662733139,0.1285443229 O,0,-6.7429328736,-1.9307493731,0.8984779027 H,0,-5.0995517793,2.4232787432,-0.3155964594 H,0,-6.1778571867,-0.4807881112,-2.3750325573 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.103 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,16) 2.1599 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8151 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5221 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6621 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6004 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3609 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0387 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5738 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4496 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5862 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0789 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0339 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5031 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6831 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.964 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.35 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2221 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.89 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3445 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.7956 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.472 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.9972 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 97.6464 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.2077 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.3651 calculate D2E/DX2 analytically ! ! A26 A(16,11,18) 100.162 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.4712 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 121.363 calculate D2E/DX2 analytically ! ! A29 A(14,16,15) 113.8444 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8434 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2443 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4658 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4465 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0889 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4884 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7913 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2141 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1749 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.1159 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9092 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.9682 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1703 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.0904 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.6856 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.2345 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -2.7011 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -160.3493 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -175.3542 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 26.9976 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.956 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.6579 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.9152 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.6987 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -21.5371 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 59.338 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.4931 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.7139 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -113.4111 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -6.256 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3383 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.1018 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3024 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2575 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) -39.9557 calculate D2E/DX2 analytically ! ! D36 D(18,11,16,15) -164.7343 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,11) 102.0794 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,14) 134.3341 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 -2.407802 -1.612658 0.013661 2 6 0 -3.479124 -1.894399 -0.764974 3 6 0 -4.444413 -0.864541 -1.140374 4 6 0 -4.217105 0.489023 -0.641599 5 6 0 -3.059725 0.719332 0.217485 6 6 0 -2.190256 -0.272962 0.520061 7 1 0 -5.793558 -2.220936 -2.114483 8 1 0 -1.683477 -2.380467 0.286000 9 1 0 -3.657961 -2.901443 -1.140619 10 6 0 -5.595616 -1.200488 -1.811576 11 6 0 -5.136933 1.480866 -0.848469 12 1 0 -2.919957 1.731606 0.597851 13 1 0 -1.318811 -0.101683 1.148229 14 1 0 -5.885395 1.459782 -1.633060 15 16 0 -7.013636 -0.857272 -0.000120 16 8 0 -6.759165 0.566273 0.128544 17 8 0 -6.742933 -1.930749 0.898478 18 1 0 -5.099552 2.423279 -0.315596 19 1 0 -6.177857 -0.480788 -2.375033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457490 1.460587 0.000000 4 C 2.849562 2.498107 1.460336 0.000000 5 C 2.429964 2.823599 2.503957 1.459657 0.000000 6 C 1.448638 2.437530 2.861509 2.457273 1.353579 7 H 4.045038 2.698964 2.146832 3.463880 4.642962 8 H 1.090113 2.136622 3.457649 3.938741 3.392272 9 H 2.134532 1.089601 2.183454 3.472307 3.913099 10 C 3.696421 2.460981 1.374278 2.474587 3.772737 11 C 4.214417 3.761345 2.462870 1.368441 2.455807 12 H 3.433319 3.913805 3.476402 2.182394 1.090372 13 H 2.180869 3.397223 3.948296 3.457243 2.138020 14 H 4.923944 4.218323 2.778785 2.169921 3.457918 15 S 4.667387 3.762102 2.810896 3.169320 4.262211 16 O 4.867781 4.196660 3.002575 2.657283 3.703673 17 O 4.435926 3.663447 3.252216 3.821903 4.588323 18 H 4.862377 4.633581 3.452423 2.150892 2.710812 19 H 4.604378 3.445831 2.162516 2.791034 4.228970 6 7 8 9 10 6 C 0.000000 7 H 4.870237 0.000000 8 H 2.180181 4.762407 0.000000 9 H 3.438158 2.443823 2.491033 0.000000 10 C 4.230048 1.082705 4.593147 2.664195 0.000000 11 C 3.692112 3.967025 5.303137 4.634365 2.885762 12 H 2.134668 5.589000 4.305261 5.003206 4.643453 13 H 1.087818 5.929576 2.463590 4.306867 5.315907 14 H 4.614367 3.713204 6.007197 4.921812 2.681953 15 S 4.886410 2.796194 5.550908 4.091446 2.325930 16 O 4.661816 3.705685 5.871173 4.822167 2.870428 17 O 4.859869 3.172295 5.116196 3.823247 3.032163 18 H 4.053645 5.028555 5.925154 5.577769 3.951673 19 H 4.932111 1.801024 5.557816 3.705836 1.083723 11 12 13 14 15 11 C 0.000000 12 H 2.658890 0.000000 13 H 4.590133 2.495502 0.000000 14 H 1.084538 3.720843 5.570227 0.000000 15 S 3.115863 4.880375 5.858383 3.050928 0.000000 16 O 2.103015 4.039525 5.575246 2.159880 1.451824 17 O 4.155740 5.302675 5.729656 4.317379 1.425872 18 H 1.083279 2.462403 4.776214 1.811515 3.811202 19 H 2.694811 4.934231 6.013935 2.098063 2.545678 16 17 18 19 16 O 0.000000 17 O 2.613079 0.000000 18 H 2.529831 4.809599 0.000000 19 H 2.775275 3.624578 3.719896 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 -2.515598 -1.170992 -0.231190 2 6 0 -1.427859 -1.401936 0.541383 3 6 0 -0.489682 -0.335167 0.880708 4 6 0 -0.762758 0.998575 0.352368 5 6 0 -1.935860 1.173627 -0.498389 6 6 0 -2.778588 0.148996 -0.766935 7 1 0 0.909967 -1.627015 1.871161 8 1 0 -3.219625 -1.966275 -0.476582 9 1 0 -1.214925 -2.393833 0.938910 10 6 0 0.678337 -0.620522 1.546250 11 6 0 0.129266 2.021921 0.524665 12 1 0 -2.109952 2.171791 -0.901217 13 1 0 -3.661601 0.279124 -1.388788 14 1 0 0.886592 2.042037 1.300729 15 16 0 2.065506 -0.279585 -0.289363 16 8 0 1.767254 1.132267 -0.449081 17 8 0 1.817121 -1.382097 -1.158779 18 1 0 0.057919 2.949603 -0.030141 19 1 0 1.244984 0.129551 2.085469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574987 0.8107511 0.6888723 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0619832954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Endo\SO2_endo_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825131145E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058301 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243014 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808450 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141883 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079289 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209048 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826409 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857452 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838216 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529612 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101523 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856481 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846398 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848862 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808471 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645445 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621892 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852579 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826674 Mulliken charges: 1 1 C -0.058301 2 C -0.243014 3 C 0.191550 4 C -0.141883 5 C -0.079289 6 C -0.209048 7 H 0.173591 8 H 0.142548 9 H 0.161784 10 C -0.529612 11 C -0.101523 12 H 0.143519 13 H 0.153602 14 H 0.151138 15 S 1.191529 16 O -0.645445 17 O -0.621892 18 H 0.147421 19 H 0.173326 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084247 2 C -0.081230 3 C 0.191550 4 C -0.141883 5 C 0.064230 6 C -0.055446 10 C -0.182695 11 C 0.197036 15 S 1.191529 16 O -0.645445 17 O -0.621892 APT charges: 1 1 C 0.092180 2 C -0.377279 3 C 0.421767 4 C -0.389262 5 C 0.002263 6 C -0.388824 7 H 0.226170 8 H 0.172866 9 H 0.181019 10 C -0.820276 11 C 0.035335 12 H 0.161267 13 H 0.194629 14 H 0.133652 15 S 1.084106 16 O -0.518851 17 O -0.584846 18 H 0.187674 19 H 0.186402 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265046 2 C -0.196260 3 C 0.421767 4 C -0.389262 5 C 0.163530 6 C -0.194196 10 C -0.407704 11 C 0.356660 15 S 1.084106 16 O -0.518851 17 O -0.584846 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4337 Y= 1.3977 Z= 2.4956 Tot= 2.8930 N-N= 3.410619832954D+02 E-N=-6.107041573633D+02 KE=-3.438851000666D+01 Exact polarizability: 132.263 0.514 127.164 18.906 -2.748 59.994 Approx polarizability: 99.472 5.275 124.269 19.028 1.582 50.909 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.5263 -1.3329 -0.5703 -0.0223 0.3926 0.9000 Low frequencies --- 1.9219 63.4747 84.1255 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2389722 16.0801088 44.7130841 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -333.5263 63.4747 84.1255 Red. masses -- 7.0651 7.4401 5.2915 Frc consts -- 0.4631 0.0177 0.0221 IR Inten -- 32.7134 1.6156 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 2 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 3 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 4 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 5 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 6 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 7 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 8 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 9 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 10 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 11 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 12 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 13 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 14 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 15 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 16 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 17 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 18 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 19 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 4 5 6 A A A Frequencies -- 115.1387 176.7720 224.0159 Red. masses -- 6.5564 8.9271 4.8683 Frc consts -- 0.0512 0.1644 0.1439 IR Inten -- 2.6419 1.3601 19.2358 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 3 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 5 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 6 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 7 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 8 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 9 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 10 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 11 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 12 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.16 13 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 14 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 15 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 16 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 17 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 18 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 19 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 7 8 9 A A A Frequencies -- 242.6934 295.1901 304.7207 Red. masses -- 3.9086 14.1883 9.0955 Frc consts -- 0.1356 0.7284 0.4976 IR Inten -- 0.1966 60.1189 71.1515 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 -0.04 0.06 0.06 -0.01 0.03 -0.02 2 6 -0.15 0.05 0.16 0.02 0.00 -0.04 0.01 0.01 -0.05 3 6 -0.09 0.02 0.09 0.04 -0.04 -0.02 -0.04 0.02 0.04 4 6 -0.10 0.02 0.11 -0.01 -0.01 0.04 -0.06 -0.02 -0.03 5 6 -0.14 0.04 0.16 0.05 0.01 -0.05 -0.01 0.01 -0.07 6 6 0.04 -0.04 -0.13 0.02 0.04 -0.03 -0.07 0.04 0.02 7 1 0.05 -0.07 -0.24 0.01 0.00 0.07 -0.02 0.27 0.36 8 1 0.12 -0.07 -0.25 -0.12 0.09 0.15 0.03 0.01 -0.07 9 1 -0.28 0.10 0.37 0.02 -0.03 -0.10 0.06 -0.02 -0.14 10 6 0.04 -0.04 -0.13 0.03 -0.01 0.03 -0.08 0.18 0.16 11 6 0.02 -0.04 -0.09 -0.09 0.02 0.09 0.04 -0.09 0.04 12 1 -0.27 0.09 0.36 0.15 -0.01 -0.15 0.04 0.00 -0.11 13 1 0.14 -0.07 -0.27 0.07 0.02 -0.11 -0.12 0.04 0.09 14 1 0.07 -0.01 -0.14 0.09 -0.07 -0.09 -0.18 -0.11 0.26 15 16 0.12 0.01 -0.01 0.21 -0.09 0.32 0.31 -0.01 -0.18 16 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 -0.34 -0.09 0.25 17 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 -0.12 -0.06 0.02 18 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 0.22 -0.11 -0.02 19 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 -0.05 0.33 -0.09 10 11 12 A A A Frequencies -- 348.7866 420.3162 434.7318 Red. masses -- 2.7517 2.6373 2.5784 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2714 2.7060 9.3387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 -0.05 -0.01 -0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 5 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 6 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 8 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 9 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 10 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 11 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 12 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 13 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 14 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 15 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 16 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 17 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 19 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 13 14 15 A A A Frequencies -- 448.0502 490.0977 558.0274 Red. masses -- 2.8207 4.8933 6.7870 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1144 0.6697 1.6887 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 8 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 9 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 10 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 11 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 12 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 13 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 14 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 15 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 16 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 17 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 18 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 19 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 16 17 18 A A A Frequencies -- 702.8690 711.0935 747.8084 Red. masses -- 1.1923 2.2616 1.1285 Frc consts -- 0.3471 0.6738 0.3718 IR Inten -- 23.6023 0.2231 5.8800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 6 -0.02 0.01 0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 0.03 -0.02 -0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 5 6 0.01 0.00 0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 6 6 0.03 -0.01 -0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 7 1 0.06 -0.02 -0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 8 1 -0.10 0.04 0.13 0.04 -0.01 -0.08 0.06 -0.03 -0.09 9 1 -0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 10 6 0.00 0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 11 6 -0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 12 1 -0.17 0.08 0.27 -0.13 0.06 0.22 0.06 -0.03 -0.11 13 1 -0.05 0.04 0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 14 1 -0.46 0.23 0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 15 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 17 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 18 1 0.36 -0.21 -0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 19 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 20 21 A A A Frequencies -- 812.5982 821.9251 853.9970 Red. masses -- 1.2638 5.8126 2.9232 Frc consts -- 0.4917 2.3136 1.2561 IR Inten -- 41.5148 3.1832 32.6334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 4 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 7 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 8 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 9 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 11 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 12 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 13 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 14 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 16 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 17 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 18 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 19 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 22 23 24 A A A Frequencies -- 894.0860 898.2643 948.7420 Red. masses -- 2.8680 1.9791 1.5131 Frc consts -- 1.3508 0.9409 0.8024 IR Inten -- 59.2757 44.1645 4.0278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 2 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 4 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 5 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 6 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 7 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 8 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 9 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 10 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 11 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 12 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 13 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 14 1 0.01 0.10 0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 15 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 16 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 17 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 18 1 -0.08 0.15 0.16 -0.01 0.14 0.15 -0.32 -0.21 -0.22 19 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 25 26 27 A A A Frequencies -- 958.9930 962.0442 985.2737 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9129 2.9378 2.9918 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 6 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 7 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 8 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 9 1 -0.06 0.16 0.22 -0.22 0.03 0.27 0.21 -0.10 -0.34 10 6 -0.03 -0.12 -0.02 0.00 0.02 0.01 0.01 0.01 0.00 11 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 12 1 -0.23 0.09 0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 13 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 14 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 17 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 0.03 0.01 0.01 19 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 28 29 30 A A A Frequencies -- 1037.4673 1054.7818 1106.1977 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2946 IR Inten -- 112.2599 6.1912 5.1999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 7 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 9 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 10 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 12 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 13 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 14 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 17 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 18 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 19 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 31 32 33 A A A Frequencies -- 1167.2164 1185.7589 1194.5106 Red. masses -- 1.3588 13.5005 1.0618 Frc consts -- 1.0907 11.1839 0.8926 IR Inten -- 6.2888 185.3532 2.8640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 4 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 8 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 9 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 10 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 12 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 13 1 0.13 0.54 -0.06 0.07 0.31 -0.04 0.14 0.62 -0.08 14 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 15 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 17 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 18 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 19 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 34 35 36 A A A Frequencies -- 1272.7791 1307.3463 1322.7615 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4719 20.4068 25.6490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.01 0.04 -0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 -0.03 -0.03 -0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 -0.04 0.02 -0.03 -0.03 -0.06 -0.01 4 6 0.06 -0.05 0.06 -0.03 0.04 -0.03 -0.04 -0.03 -0.02 5 6 0.00 0.03 -0.01 0.04 -0.02 0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 0.01 0.01 0.01 0.01 -0.05 0.02 7 1 -0.07 0.00 -0.02 0.52 0.24 0.34 0.14 0.08 0.10 8 1 0.05 -0.04 0.04 0.14 -0.15 0.13 -0.05 0.10 -0.06 9 1 0.57 0.27 0.30 0.07 0.03 0.04 0.08 0.06 0.04 10 6 -0.01 0.03 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.01 11 6 -0.01 0.03 -0.02 0.00 0.00 0.01 -0.02 -0.02 0.00 12 1 -0.54 -0.19 -0.31 0.08 0.00 0.05 0.20 0.07 0.11 13 1 -0.03 -0.08 0.00 -0.03 -0.19 0.03 0.07 0.20 -0.01 14 1 -0.01 -0.08 0.01 -0.03 -0.14 0.03 0.12 0.58 -0.16 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.05 0.03 -0.18 -0.08 -0.12 0.47 0.22 0.32 19 1 0.09 -0.11 0.05 0.30 -0.44 0.26 0.13 -0.20 0.10 37 38 39 A A A Frequencies -- 1359.2613 1382.5842 1446.7262 Red. masses -- 1.8925 1.9372 6.5339 Frc consts -- 2.0601 2.1817 8.0574 IR Inten -- 5.7096 10.9782 22.7804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.16 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 8 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 9 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 10 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 11 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 12 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 13 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 14 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 19 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 40 41 42 A A A Frequencies -- 1575.2435 1650.1250 1661.8519 Red. masses -- 8.4144 9.6651 9.8385 Frc consts -- 12.3019 15.5056 16.0090 IR Inten -- 116.1834 76.1509 9.7624 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.17 0.03 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 8 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 9 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 10 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 11 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 12 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 13 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 14 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 15 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 19 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 43 44 45 A A A Frequencies -- 1735.5497 2708.0650 2717.0963 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0523 4.7361 4.7625 IR Inten -- 37.1663 39.7838 50.7784 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 8 1 -0.02 0.26 -0.08 0.00 0.00 0.00 0.01 0.02 0.00 9 1 0.04 0.18 -0.03 0.00 0.01 0.00 0.01 -0.06 0.02 10 6 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 11 6 0.01 0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 12 1 -0.10 0.13 -0.10 -0.01 0.05 -0.02 0.00 -0.01 0.00 13 1 -0.08 0.22 -0.12 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.02 0.56 0.06 0.56 0.01 0.00 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 -0.01 0.01 -0.53 0.29 0.00 0.00 0.00 19 1 -0.01 0.01 0.01 0.00 -0.01 0.00 0.44 0.52 0.42 46 47 48 A A A Frequencies -- 2744.2745 2747.3623 2756.1453 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8580 53.2093 80.6115 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 8 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 9 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 13 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 14 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 19 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 49 50 51 A A A Frequencies -- 2761.7800 2765.5195 2775.9025 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7822 IR Inten -- 212.2987 203.1422 125.3955 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 2 6 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 6 6 0.02 0.00 0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.02 -0.08 0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 8 1 -0.14 -0.16 -0.05 0.21 0.23 0.07 0.08 0.09 0.03 9 1 0.04 -0.17 0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 10 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 11 6 0.03 0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 12 1 -0.01 0.07 -0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 13 1 -0.23 0.03 -0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 14 1 -0.38 -0.01 -0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 -0.61 0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 19 1 0.03 0.04 0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.834162226.011452619.84887 X 0.99948 0.01443 0.02897 Y -0.01347 0.99936 -0.03328 Z -0.02943 0.03287 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65750 0.81075 0.68887 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.0 (Joules/Mol) 82.82959 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.33 121.04 165.66 254.34 322.31 (Kelvin) 349.18 424.71 438.42 501.83 604.74 625.48 644.64 705.14 802.88 1011.27 1023.10 1075.93 1169.15 1182.57 1228.71 1286.39 1292.40 1365.03 1379.78 1384.17 1417.59 1492.68 1517.59 1591.57 1679.36 1706.04 1718.63 1831.24 1880.98 1903.16 1955.67 1989.23 2081.51 2266.42 2374.16 2391.03 2497.07 3896.30 3909.29 3948.39 3952.84 3965.47 3973.58 3978.96 3993.90 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.187 99.274 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.779 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721272D-44 -44.141901 -101.640483 Total V=0 0.373713D+17 16.572538 38.159680 Vib (Bot) 0.934019D-58 -58.029644 -133.618193 Vib (Bot) 1 0.325196D+01 0.512145 1.179257 Vib (Bot) 2 0.244645D+01 0.388536 0.894637 Vib (Bot) 3 0.177684D+01 0.249649 0.574837 Vib (Bot) 4 0.113747D+01 0.055939 0.128805 Vib (Bot) 5 0.881492D+00 -0.054782 -0.126140 Vib (Bot) 6 0.806940D+00 -0.093159 -0.214506 Vib (Bot) 7 0.645985D+00 -0.189777 -0.436979 Vib (Bot) 8 0.622434D+00 -0.205907 -0.474118 Vib (Bot) 9 0.529392D+00 -0.276223 -0.636027 Vib (Bot) 10 0.417655D+00 -0.379183 -0.873101 Vib (Bot) 11 0.399312D+00 -0.398687 -0.918012 Vib (Bot) 12 0.383346D+00 -0.416409 -0.958817 Vib (Bot) 13 0.338283D+00 -0.470720 -1.083872 Vib (Bot) 14 0.279056D+00 -0.554309 -1.276343 Vib (V=0) 0.483944D+03 2.684795 6.181969 Vib (V=0) 1 0.379017D+01 0.578659 1.332411 Vib (V=0) 2 0.299702D+01 0.476689 1.097618 Vib (V=0) 3 0.234585D+01 0.370300 0.852648 Vib (V=0) 4 0.174251D+01 0.241176 0.555328 Vib (V=0) 5 0.151342D+01 0.179961 0.414374 Vib (V=0) 6 0.144929D+01 0.161155 0.371074 Vib (V=0) 7 0.131688D+01 0.119547 0.275267 Vib (V=0) 8 0.129839D+01 0.113405 0.261124 Vib (V=0) 9 0.122819D+01 0.089264 0.205539 Vib (V=0) 10 0.115149D+01 0.061259 0.141054 Vib (V=0) 11 0.113988D+01 0.056860 0.130926 Vib (V=0) 12 0.113004D+01 0.053095 0.122256 Vib (V=0) 13 0.110368D+01 0.042845 0.098655 Vib (V=0) 14 0.107260D+01 0.030438 0.070087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902047D+06 5.955229 13.712422 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000126 0.000000131 0.000000062 2 6 -0.000000202 0.000000065 -0.000000053 3 6 0.000000796 0.000000294 0.000000091 4 6 0.000001016 -0.000001244 -0.000000682 5 6 -0.000000118 0.000000377 -0.000000485 6 6 0.000000037 -0.000000285 0.000000033 7 1 0.000000157 0.000000097 -0.000000447 8 1 -0.000000012 0.000000000 -0.000000002 9 1 -0.000000007 -0.000000003 0.000000085 10 6 -0.000000332 0.000000260 0.000000257 11 6 -0.000001866 -0.000000610 0.000002240 12 1 0.000000030 -0.000000010 -0.000000013 13 1 -0.000000039 -0.000000001 0.000000034 14 1 0.000000445 -0.000000217 0.000000073 15 16 0.000000683 0.000000199 0.000000533 16 8 -0.000001735 0.000000399 -0.000000785 17 8 0.000000131 0.000000017 -0.000000188 18 1 0.000000962 0.000000609 -0.000000795 19 1 -0.000000071 -0.000000080 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002240 RMS 0.000000600 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 0.000001810 RMS 0.000000404 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 --- -0.03910 0.00558 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03445 0.06440 0.07426 0.08136 0.08681 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13954 0.14789 0.14969 0.16478 Eigenvalues --- 0.19683 0.24027 0.26150 0.26251 0.26429 Eigenvalues --- 0.26930 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31185 0.40347 0.41842 0.44152 0.46895 Eigenvalues --- 0.49350 0.60787 0.64173 0.67701 0.70873 Eigenvalues --- 0.89976 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.70901 0.30532 -0.29620 -0.25694 0.23904 R18 R19 A27 R7 D17 1 -0.17504 0.14836 -0.13239 0.12583 -0.11688 Angle between quadratic step and forces= 55.98 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002002 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 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75963 0.00000 0.00000 0.00000 0.00000 2.75963 R7 2.59701 0.00000 0.00000 0.00000 0.00000 2.59701 R8 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58598 0.00000 0.00000 0.00000 0.00000 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R14 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R15 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R16 3.97412 0.00000 0.00000 0.00001 0.00001 3.97413 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 4.08158 0.00000 0.00000 -0.00005 -0.00005 4.08153 R19 2.74355 0.00000 0.00000 0.00000 0.00000 2.74355 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A12 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A20 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A21 1.96301 0.00000 0.00000 0.00000 0.00000 1.96300 A22 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A23 1.70425 0.00000 0.00000 0.00003 0.00003 1.70428 A24 2.13293 0.00000 0.00000 0.00000 0.00000 2.13293 A25 1.97859 0.00000 0.00000 0.00000 0.00000 1.97860 A26 1.74816 0.00000 0.00000 0.00003 0.00003 1.74819 A27 2.27715 0.00000 0.00000 0.00000 0.00000 2.27715 A28 2.11818 0.00000 0.00000 -0.00001 -0.00001 2.11817 A29 1.98696 0.00000 0.00000 0.00002 0.00002 1.98698 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00779 0.00000 0.00000 0.00000 0.00000 0.00780 D5 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D6 3.13266 0.00000 0.00000 0.00000 0.00000 3.13267 D7 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D8 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00373 D9 -0.00305 0.00000 0.00000 -0.00001 -0.00001 -0.00306 D10 -3.02144 0.00000 0.00000 -0.00001 -0.00001 -3.02145 D11 3.14001 0.00000 0.00000 -0.00001 -0.00001 3.14000 D12 0.12162 0.00000 0.00000 -0.00001 -0.00001 0.12161 D13 -0.02043 0.00000 0.00000 0.00001 0.00001 -0.02041 D14 -3.03845 0.00000 0.00000 0.00001 0.00001 -3.03844 D15 2.99648 0.00000 0.00000 0.00001 0.00001 2.99649 D16 -0.02155 0.00000 0.00000 0.00001 0.00001 -0.02154 D17 -0.04714 0.00000 0.00000 -0.00001 -0.00001 -0.04716 D18 -2.79862 0.00000 0.00000 0.00000 0.00000 -2.79862 D19 -3.06051 0.00000 0.00000 -0.00001 -0.00001 -3.06052 D20 0.47120 0.00000 0.00000 0.00000 0.00000 0.47120 D21 0.03414 0.00000 0.00000 -0.00001 -0.00001 0.03413 D22 -3.11817 0.00000 0.00000 -0.00001 -0.00001 -3.11818 D23 3.05285 0.00000 0.00000 0.00000 0.00000 3.05284 D24 -0.09946 0.00000 0.00000 0.00000 0.00000 -0.09946 D25 -0.37589 0.00000 0.00000 -0.00001 -0.00001 -0.37590 D26 1.03564 0.00000 0.00000 -0.00003 -0.00003 1.03562 D27 2.90585 0.00000 0.00000 0.00003 0.00003 2.90588 D28 2.89225 0.00000 0.00000 -0.00002 -0.00002 2.89224 D29 -1.97940 0.00000 0.00000 -0.00003 -0.00003 -1.97943 D30 -0.10919 0.00000 0.00000 0.00002 0.00002 -0.10917 D31 -0.02336 0.00000 0.00000 0.00000 0.00000 -0.02336 D32 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D33 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D34 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D35 -0.69736 0.00000 0.00000 0.00008 0.00008 -0.69728 D36 -2.87516 0.00000 0.00000 0.00006 0.00006 -2.87509 D37 1.78162 0.00000 0.00000 -0.00007 -0.00007 1.78155 D38 2.34457 0.00000 0.00000 -0.00006 -0.00006 2.34451 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000103 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-1.809262D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,16) 2.103 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 2.1599 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6621 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6004 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3609 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0387 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5738 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4496 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5862 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0789 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0339 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5031 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6831 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.964 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.35 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.89 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3445 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.7956 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.472 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9972 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6464 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.2077 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.3651 -DE/DX = 0.0 ! ! A26 A(16,11,18) 100.162 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4712 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.363 -DE/DX = 0.0 ! ! A29 A(14,16,15) 113.8444 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8434 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2443 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4658 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4465 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0889 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4884 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7913 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2141 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1749 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1159 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9092 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9682 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1703 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0904 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6856 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2345 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7011 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -160.3493 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.3542 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 26.9976 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.956 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6579 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9152 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6987 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5371 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 59.338 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.4931 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.7139 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -113.4111 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -6.256 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3383 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.1018 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3024 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2575 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) -39.9557 -DE/DX = 0.0 ! ! D36 D(18,11,16,15) -164.7343 -DE/DX = 0.0 ! ! D37 D(17,15,16,11) 102.0794 -DE/DX = 0.0 ! ! D38 D(17,15,16,14) 134.3341 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C8H8O2S1|CP2215|20-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.407802282,-1.612657993,0.0136608014|C,-3. 4791235922,-1.8943990635,-0.7649735679|C,-4.4444130218,-0.8645414449,- 1.1403738943|C,-4.2171053322,0.4890226416,-0.6415992004|C,-3.059724828 ,0.7193321764,0.2174854325|C,-2.1902561281,-0.2729617401,0.5200608342| H,-5.7935575228,-2.2209364598,-2.1144825274|H,-1.6834773794,-2.3804669 682,0.2859999125|H,-3.6579608736,-2.9014426105,-1.1406193956|C,-5.5956 158714,-1.2004876429,-1.8115758679|C,-5.1369329785,1.4808657103,-0.848 4694241|H,-2.9199574096,1.7316057889,0.597851181|H,-1.3188111306,-0.10 16830314,1.148228539|H,-5.8853950469,1.4597815533,-1.6330604865|S,-7.0 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IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 11:54:39 2018.