Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7992. 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 14-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\ENDO PM6-3.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 0.21301 1.9628 -0.57403 C -0.72739 0.97815 -0.37474 C -0.51692 -0.36759 -0.88935 C 0.62744 -0.70884 -1.5696 H -1.99466 2.2215 0.89156 H 0.91274 1.9627 -1.40385 C -1.87056 1.21316 0.4959 C -1.49289 -1.39041 -0.5234 H 0.82627 -1.72946 -1.86423 C -2.55684 -1.10539 0.26545 C -2.75315 0.2282 0.79142 H -1.33007 -2.3936 -0.91522 H -3.28963 -1.86765 0.53022 H -3.61775 0.40389 1.42714 O 1.75963 1.13291 0.38474 S 2.06521 -0.28898 0.30727 O 1.80324 -1.35037 1.21948 H 1.22512 0.00637 -2.11749 H 0.18552 2.89926 -0.02817 Add virtual bond connecting atoms O15 and C1 Dist= 3.78D+00. Add virtual bond connecting atoms O15 and H6 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3761 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0855 calculate D2E/DX2 analytically ! ! R3 R(1,15) 2.0 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0843 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4561 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4561 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4603 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0807 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0812 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,15) 2.1459 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3552 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3548 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4469 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.09 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0874 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4564 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4238 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.4485 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 99.3306 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 121.8546 calculate D2E/DX2 analytically ! ! A4 A(6,1,19) 113.6583 calculate D2E/DX2 analytically ! ! A5 A(15,1,19) 97.8538 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 120.755 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 120.507 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 118.2933 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 121.6537 calculate D2E/DX2 analytically ! ! A10 A(2,3,8) 117.5269 calculate D2E/DX2 analytically ! ! A11 A(4,3,8) 120.4383 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 121.5082 calculate D2E/DX2 analytically ! ! A13 A(3,4,18) 123.1533 calculate D2E/DX2 analytically ! ! A14 A(9,4,18) 112.6351 calculate D2E/DX2 analytically ! ! A15 A(2,7,5) 117.1056 calculate D2E/DX2 analytically ! ! A16 A(2,7,11) 121.6288 calculate D2E/DX2 analytically ! ! A17 A(5,7,11) 121.2611 calculate D2E/DX2 analytically ! ! A18 A(3,8,10) 121.5604 calculate D2E/DX2 analytically ! ! A19 A(3,8,12) 117.0671 calculate D2E/DX2 analytically ! ! A20 A(10,8,12) 121.3722 calculate D2E/DX2 analytically ! ! A21 A(8,10,11) 120.8034 calculate D2E/DX2 analytically ! ! A22 A(8,10,13) 121.4842 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 117.7118 calculate D2E/DX2 analytically ! ! A24 A(7,11,10) 120.1495 calculate D2E/DX2 analytically ! ! A25 A(7,11,14) 121.8619 calculate D2E/DX2 analytically ! ! A26 A(10,11,14) 117.9873 calculate D2E/DX2 analytically ! ! A27 A(1,15,16) 122.8105 calculate D2E/DX2 analytically ! ! A28 A(6,15,16) 114.5819 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 130.9267 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 25.8459 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -161.9375 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -61.1811 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 111.0354 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) -166.5554 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,7) 5.6612 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) 39.9965 calculate D2E/DX2 analytically ! ! D8 D(19,1,15,16) 164.2302 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.0167 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) 173.957 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) -171.3685 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,8) 1.5718 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,5) 6.0044 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,11) -174.7565 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,5) 178.4092 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,11) -2.3517 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,9) 173.8025 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,18) -26.2109 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,9) 1.0648 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,18) 161.0514 calculate D2E/DX2 analytically ! ! D21 D(2,3,8,10) -0.0194 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,12) 179.7963 calculate D2E/DX2 analytically ! ! D23 D(4,3,8,10) 173.011 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,12) -7.1733 calculate D2E/DX2 analytically ! ! D25 D(2,7,11,10) 1.4961 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,14) -178.9121 calculate D2E/DX2 analytically ! ! D27 D(5,7,11,10) -179.2964 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,14) 0.2954 calculate D2E/DX2 analytically ! ! D29 D(3,8,10,11) -0.8837 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,13) 179.4215 calculate D2E/DX2 analytically ! ! D31 D(12,8,10,11) 179.3085 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,13) -0.3863 calculate D2E/DX2 analytically ! ! D33 D(8,10,11,7) 0.1523 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,14) -179.4551 calculate D2E/DX2 analytically ! ! D35 D(13,10,11,7) 179.8584 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 0.251 calculate D2E/DX2 analytically ! ! D37 D(1,15,16,17) -100.8189 calculate D2E/DX2 analytically ! ! D38 D(6,15,16,17) -133.9822 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 0.213007 1.962798 -0.574027 2 6 0 -0.727386 0.978149 -0.374741 3 6 0 -0.516920 -0.367589 -0.889346 4 6 0 0.627440 -0.708840 -1.569596 5 1 0 -1.994662 2.221500 0.891558 6 1 0 0.912742 1.962697 -1.403846 7 6 0 -1.870562 1.213161 0.495903 8 6 0 -1.492889 -1.390410 -0.523404 9 1 0 0.826268 -1.729457 -1.864226 10 6 0 -2.556841 -1.105390 0.265452 11 6 0 -2.753150 0.228198 0.791420 12 1 0 -1.330072 -2.393603 -0.915222 13 1 0 -3.289629 -1.867649 0.530222 14 1 0 -3.617751 0.403886 1.427143 15 8 0 1.759630 1.132905 0.384740 16 16 0 2.065208 -0.288983 0.307271 17 8 0 1.803239 -1.350373 1.219475 18 1 0 1.225124 0.006374 -2.117486 19 1 0 0.185521 2.899258 -0.028173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376077 0.000000 3 C 2.462300 1.456065 0.000000 4 C 2.881070 2.471672 1.374319 0.000000 5 H 2.662455 2.180693 3.472567 4.638921 0.000000 6 H 1.085462 2.172191 2.781884 2.691836 3.713335 7 C 2.459261 1.456057 2.500006 3.768340 1.090271 8 C 3.762532 2.493625 1.460340 2.460661 3.911494 9 H 3.958971 3.458835 2.146912 1.080740 5.582298 10 C 4.217886 2.845679 2.457476 3.696525 3.431654 11 C 3.697482 2.454807 2.860186 4.228573 2.135084 12 H 4.634192 3.467573 2.183259 2.664298 5.000531 13 H 5.306614 3.934795 3.457350 4.592984 4.304491 14 H 4.594518 3.454095 3.946701 5.314156 2.494993 15 O 2.000000 2.604997 3.009561 2.914328 3.941651 16 S 3.045957 3.141551 2.847008 2.401268 4.808998 17 O 4.089326 3.790462 3.285746 3.094024 5.223970 18 H 2.689655 2.791738 2.163999 1.081176 4.932358 19 H 1.084283 2.155033 3.450700 3.948373 2.461394 6 7 8 9 10 6 H 0.000000 7 C 3.452192 0.000000 8 C 4.219664 2.821384 0.000000 9 H 3.721751 4.637036 2.700231 0.000000 10 C 4.923182 2.428943 1.354815 4.046037 0.000000 11 C 4.611555 1.355155 2.436578 4.867967 1.446940 12 H 4.924055 3.910518 1.089232 2.447754 2.135052 13 H 6.006005 3.392097 2.136857 4.763726 1.090009 14 H 5.565048 2.138879 3.396935 5.927358 2.180131 15 O 2.145883 3.632780 4.215534 3.757942 4.863755 16 S 3.053877 4.216907 3.816178 2.885366 4.693784 17 O 4.318707 4.537849 3.728765 3.256899 4.469952 18 H 2.105722 4.227222 3.446694 1.798982 4.606264 19 H 1.816170 2.710176 4.632879 5.020622 4.862507 11 12 13 14 15 11 C 0.000000 12 H 3.436804 0.000000 13 H 2.179130 2.491144 0.000000 14 H 1.087449 4.306518 2.464143 0.000000 15 O 4.620505 4.865431 5.875330 5.525785 0.000000 16 S 4.870159 4.177540 5.587144 5.833541 1.456415 17 O 4.841053 3.932289 5.165264 5.701551 2.620182 18 H 4.933316 3.705989 5.559255 6.014636 2.795694 19 H 4.054884 5.576581 5.925527 4.775951 2.401733 16 17 18 19 16 S 0.000000 17 O 1.423830 0.000000 18 H 2.583103 3.648327 0.000000 19 H 3.716265 4.715188 3.716824 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 -0.213007 1.962798 0.574027 2 6 0 0.727386 0.978149 0.374741 3 6 0 0.516920 -0.367589 0.889346 4 6 0 -0.627440 -0.708840 1.569596 5 1 0 1.994662 2.221500 -0.891558 6 1 0 -0.912742 1.962697 1.403846 7 6 0 1.870562 1.213161 -0.495903 8 6 0 1.492889 -1.390410 0.523404 9 1 0 -0.826268 -1.729457 1.864226 10 6 0 2.556841 -1.105390 -0.265452 11 6 0 2.753150 0.228198 -0.791420 12 1 0 1.330072 -2.393603 0.915222 13 1 0 3.289629 -1.867649 -0.530222 14 1 0 3.617751 0.403886 -1.427143 15 8 0 -1.759630 1.132905 -0.384740 16 16 0 -2.065208 -0.288983 -0.307271 17 8 0 -1.803239 -1.350373 -1.219475 18 1 0 -1.225124 0.006374 2.117486 19 1 0 -0.185521 2.899258 0.028173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6536773 0.8075296 0.6944607 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 341.2056856167 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) = -0.502585602618E-02 A.U. after 22 cycles NFock= 21 Conv=0.85D-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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=5.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.01D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.03D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.85D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.34D-06 Max=2.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=5.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.38D-07 Max=1.45D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.96D-08 Max=3.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-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 -- -1.16913 -1.09744 -1.08418 -1.01331 -0.98676 Alpha occ. eigenvalues -- -0.90047 -0.84434 -0.77140 -0.75027 -0.71332 Alpha occ. eigenvalues -- -0.63109 -0.60885 -0.58882 -0.56835 -0.54590 Alpha occ. eigenvalues -- -0.53568 -0.52460 -0.51722 -0.50978 -0.49442 Alpha occ. eigenvalues -- -0.47792 -0.45352 -0.44424 -0.43185 -0.42729 Alpha occ. eigenvalues -- -0.39683 -0.37454 -0.34300 -0.30780 Alpha virt. eigenvalues -- -0.03028 -0.01402 0.01950 0.03313 0.04591 Alpha virt. eigenvalues -- 0.09472 0.10281 0.14430 0.14605 0.16291 Alpha virt. eigenvalues -- 0.17249 0.18425 0.18881 0.19561 0.20831 Alpha virt. eigenvalues -- 0.20998 0.21212 0.21603 0.21711 0.22556 Alpha virt. eigenvalues -- 0.22800 0.22945 0.23678 0.27938 0.28917 Alpha virt. eigenvalues -- 0.29468 0.30090 0.33091 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.070746 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.171754 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.802048 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.537135 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858884 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853376 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.070312 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.246102 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828151 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.057371 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.216741 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839396 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 0.858822 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847003 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.630912 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.819545 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.607454 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830031 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.854218 Mulliken charges: 1 1 C -0.070746 2 C -0.171754 3 C 0.197952 4 C -0.537135 5 H 0.141116 6 H 0.146624 7 C -0.070312 8 C -0.246102 9 H 0.171849 10 C -0.057371 11 C -0.216741 12 H 0.160604 13 H 0.141178 14 H 0.152997 15 O -0.630912 16 S 1.180455 17 O -0.607454 18 H 0.169969 19 H 0.145782 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.221661 2 C -0.171754 3 C 0.197952 4 C -0.195317 7 C 0.070804 8 C -0.085498 10 C 0.083807 11 C -0.063744 15 O -0.630912 16 S 1.180455 17 O -0.607454 APT charges: 1 1 C -0.070746 2 C -0.171754 3 C 0.197952 4 C -0.537135 5 H 0.141116 6 H 0.146624 7 C -0.070312 8 C -0.246102 9 H 0.171849 10 C -0.057371 11 C -0.216741 12 H 0.160604 13 H 0.141178 14 H 0.152997 15 O -0.630912 16 S 1.180455 17 O -0.607454 18 H 0.169969 19 H 0.145782 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.221661 2 C -0.171754 3 C 0.197952 4 C -0.195317 7 C 0.070804 8 C -0.085498 10 C 0.083807 11 C -0.063744 15 O -0.630912 16 S 1.180455 17 O -0.607454 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0150 Y= 1.5111 Z= 2.2645 Tot= 2.7224 N-N= 3.412056856167D+02 E-N=-6.109966289417D+02 KE=-3.440014439196D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.441 -4.418 122.558 -18.141 2.129 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 0.000377890 -0.000135085 0.000375798 2 6 -0.000082558 -0.000049111 -0.000011745 3 6 0.000014327 -0.000063604 0.000018387 4 6 0.003427087 0.001058003 0.004650129 5 1 0.000004488 0.000002460 0.000009133 6 1 0.000075756 0.000004702 -0.000088263 7 6 -0.000001171 -0.000020894 -0.000021479 8 6 0.000060257 0.000034073 -0.000030558 9 1 0.000006491 -0.000013910 -0.000031668 10 6 -0.000021935 0.000013743 0.000010475 11 6 0.000008584 -0.000009094 -0.000008708 12 1 -0.000008256 -0.000000850 -0.000006666 13 1 0.000007761 0.000000062 0.000000040 14 1 0.000000778 0.000003189 0.000003859 15 8 -0.000426354 0.000393647 -0.000282653 16 16 -0.003510417 -0.001210234 -0.004470101 17 8 0.000032418 0.000029539 -0.000057620 18 1 0.000003240 0.000000937 -0.000026346 19 1 0.000031611 -0.000037574 -0.000032013 ------------------------------------------------------------------- Cartesian Forces: Max 0.004650129 RMS 0.001100418 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013038984 RMS 0.002877238 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 --- -0.07779 0.00687 0.00836 0.00901 0.01111 Eigenvalues --- 0.01648 0.01666 0.01984 0.02261 0.02311 Eigenvalues --- 0.02471 0.02703 0.02909 0.03044 0.03307 Eigenvalues --- 0.03708 0.06390 0.07575 0.07896 0.08566 Eigenvalues --- 0.09463 0.10294 0.10802 0.10943 0.11158 Eigenvalues --- 0.11260 0.13782 0.14835 0.14987 0.16493 Eigenvalues --- 0.19195 0.20740 0.24387 0.26263 0.26367 Eigenvalues --- 0.26797 0.27163 0.27485 0.27948 0.28063 Eigenvalues --- 0.29634 0.40509 0.41372 0.43037 0.46005 Eigenvalues --- 0.48811 0.57111 0.63821 0.66557 0.70474 Eigenvalues --- 0.80597 Eigenvectors required to have negative eigenvalues: R3 D18 D1 D2 D20 1 0.65448 0.29163 -0.28149 -0.23810 0.22305 R19 R12 R7 A29 R1 1 -0.20371 0.16481 -0.16264 0.13866 -0.13599 RFO step: Lambda0=1.562025870D-03 Lambda=-2.42029729D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04031077 RMS(Int)= 0.00080413 Iteration 2 RMS(Cart)= 0.00124212 RMS(Int)= 0.00026956 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00026955 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60041 -0.00236 0.00000 -0.01560 -0.01560 2.58481 R2 2.05123 -0.00004 0.00000 -0.00253 -0.00231 2.04892 R3 3.77945 -0.00411 0.00000 0.19142 0.19141 3.97086 R4 2.04900 -0.00005 0.00000 -0.00244 -0.00244 2.04656 R5 2.75156 -0.00267 0.00000 0.00808 0.00808 2.75964 R6 2.75155 -0.00036 0.00000 0.00750 0.00750 2.75905 R7 2.59709 0.00033 0.00000 0.00040 0.00040 2.59749 R8 2.75964 -0.00031 0.00000 0.00057 0.00057 2.76021 R9 2.04230 0.00002 0.00000 0.00362 0.00362 2.04592 R10 2.04313 0.00002 0.00000 0.00500 0.00500 2.04812 R11 2.06031 0.00001 0.00000 0.00021 0.00021 2.06052 R12 4.05513 -0.00075 0.00000 0.02525 0.02515 4.08028 R13 2.56087 0.00027 0.00000 -0.00323 -0.00323 2.55764 R14 2.56023 0.00036 0.00000 -0.00159 -0.00160 2.55863 R15 2.05835 0.00000 0.00000 0.00074 0.00074 2.05909 R16 2.73432 0.00061 0.00000 0.00332 0.00332 2.73764 R17 2.05982 -0.00001 0.00000 0.00021 0.00021 2.06002 R18 2.05498 0.00000 0.00000 0.00076 0.00076 2.05574 R19 2.75223 0.00066 0.00000 -0.00950 -0.00950 2.74272 R20 2.69065 -0.00006 0.00000 0.00429 0.00429 2.69494 A1 2.15458 0.00143 0.00000 0.01270 0.01130 2.16588 A2 1.73365 -0.01304 0.00000 -0.03301 -0.03286 1.70079 A3 2.12676 0.00096 0.00000 0.00640 0.00580 2.13256 A4 1.98371 -0.00179 0.00000 -0.00442 -0.00545 1.97826 A5 1.70787 0.00967 0.00000 0.03517 0.03530 1.74317 A6 2.10757 -0.00659 0.00000 0.00571 0.00570 2.11327 A7 2.10324 0.00533 0.00000 -0.00090 -0.00091 2.10234 A8 2.06461 0.00108 0.00000 -0.00415 -0.00415 2.06046 A9 2.12326 -0.00345 0.00000 -0.00085 -0.00085 2.12241 A10 2.05123 0.00057 0.00000 0.00089 0.00089 2.05212 A11 2.10205 0.00267 0.00000 -0.00044 -0.00044 2.10160 A12 2.12072 0.00001 0.00000 -0.00266 -0.00287 2.11785 A13 2.14943 0.00000 0.00000 -0.00609 -0.00630 2.14313 A14 1.96585 -0.00002 0.00000 -0.00218 -0.00241 1.96345 A15 2.04388 0.00049 0.00000 -0.00273 -0.00273 2.04115 A16 2.12282 -0.00098 0.00000 0.00113 0.00113 2.12396 A17 2.11641 0.00049 0.00000 0.00162 0.00162 2.11802 A18 2.12163 -0.00078 0.00000 0.00088 0.00088 2.12251 A19 2.04321 0.00039 0.00000 -0.00066 -0.00066 2.04255 A20 2.11834 0.00039 0.00000 -0.00022 -0.00022 2.11813 A21 2.10842 0.00006 0.00000 0.00009 0.00008 2.10850 A22 2.12030 -0.00003 0.00000 0.00079 0.00079 2.12109 A23 2.05446 -0.00003 0.00000 -0.00087 -0.00087 2.05359 A24 2.09700 0.00000 0.00000 0.00127 0.00127 2.09827 A25 2.12689 0.00000 0.00000 0.00051 0.00051 2.12740 A26 2.05927 0.00000 0.00000 -0.00178 -0.00178 2.05749 A27 2.14345 -0.00951 0.00000 -0.02197 -0.02271 2.12074 A28 1.99983 -0.00691 0.00000 -0.00985 -0.00885 1.99099 A29 2.28510 0.00008 0.00000 -0.00814 -0.00814 2.27697 D1 0.45110 0.00153 0.00000 -0.07179 -0.07182 0.37927 D2 -2.82634 -0.00002 0.00000 -0.06637 -0.06638 -2.89273 D3 -1.06781 0.00807 0.00000 0.03678 0.03674 -1.03107 D4 1.93793 0.00651 0.00000 0.04221 0.04218 1.98011 D5 -2.90694 0.00489 0.00000 0.01426 0.01432 -2.89262 D6 0.09881 0.00333 0.00000 0.01969 0.01975 0.11856 D7 0.69807 -0.00016 0.00000 -0.00334 -0.00257 0.69550 D8 2.86636 0.00004 0.00000 0.00448 0.00408 2.87044 D9 0.01774 0.00205 0.00000 0.00619 0.00619 0.02394 D10 3.03612 0.00031 0.00000 0.00247 0.00248 3.03860 D11 -2.99095 0.00323 0.00000 0.00065 0.00066 -2.99029 D12 0.02743 0.00149 0.00000 -0.00307 -0.00306 0.02437 D13 0.10480 0.00104 0.00000 -0.00412 -0.00411 0.10069 D14 -3.05008 0.00047 0.00000 -0.00233 -0.00231 -3.05239 D15 3.11383 -0.00108 0.00000 0.00192 0.00191 3.11574 D16 -0.04105 -0.00165 0.00000 0.00372 0.00371 -0.03733 D17 3.03343 -0.00096 0.00000 0.02227 0.02224 3.05567 D18 -0.45747 -0.00099 0.00000 -0.01735 -0.01732 -0.47479 D19 0.01858 0.00099 0.00000 0.02601 0.02597 0.04456 D20 2.81088 0.00096 0.00000 -0.01362 -0.01359 2.79729 D21 -0.00034 -0.00038 0.00000 0.00097 0.00098 0.00064 D22 3.13804 0.00019 0.00000 0.00267 0.00267 3.14071 D23 3.01961 -0.00255 0.00000 -0.00273 -0.00272 3.01689 D24 -0.12520 -0.00197 0.00000 -0.00103 -0.00103 -0.12623 D25 0.02611 0.00064 0.00000 -0.00208 -0.00208 0.02403 D26 -3.12261 0.00053 0.00000 -0.00259 -0.00259 -3.12520 D27 -3.12931 0.00004 0.00000 -0.00024 -0.00024 -3.12955 D28 0.00516 -0.00007 0.00000 -0.00075 -0.00075 0.00440 D29 -0.01542 -0.00063 0.00000 0.00058 0.00058 -0.01484 D30 3.13150 0.00013 0.00000 0.00083 0.00083 3.13233 D31 3.12952 -0.00122 0.00000 -0.00119 -0.00118 3.12834 D32 -0.00674 -0.00047 0.00000 -0.00094 -0.00093 -0.00768 D33 0.00266 0.00050 0.00000 -0.00005 -0.00005 0.00260 D34 -3.13208 0.00061 0.00000 0.00043 0.00043 -3.13165 D35 3.13912 -0.00023 0.00000 -0.00029 -0.00029 3.13883 D36 0.00438 -0.00012 0.00000 0.00020 0.00020 0.00458 D37 -1.75962 -0.00082 0.00000 -0.02084 -0.02128 -1.78090 D38 -2.33843 0.00080 0.00000 -0.00744 -0.00700 -2.34543 Item Value Threshold Converged? Maximum Force 0.013039 0.000450 NO RMS Force 0.002877 0.000300 NO Maximum Displacement 0.140700 0.001800 NO RMS Displacement 0.041131 0.001200 NO Predicted change in Energy=-4.585767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180880 1.991446 -0.586397 2 6 0 -0.737173 0.998821 -0.379498 3 6 0 -0.508074 -0.355379 -0.875734 4 6 0 0.645440 -0.692565 -1.542851 5 1 0 -2.033318 2.240285 0.862416 6 1 0 0.928889 1.973615 -1.371090 7 6 0 -1.893407 1.228021 0.482050 8 6 0 -1.472905 -1.385559 -0.499837 9 1 0 0.846200 -1.714193 -1.839697 10 6 0 -2.543985 -1.104368 0.279237 11 6 0 -2.761712 0.235270 0.785875 12 1 0 -1.293810 -2.392515 -0.875664 13 1 0 -3.267888 -1.872449 0.551951 14 1 0 -3.632460 0.405945 1.415228 15 8 0 1.800439 1.071685 0.386476 16 16 0 2.053500 -0.351677 0.257924 17 8 0 1.781833 -1.424828 1.156980 18 1 0 1.227884 0.025639 -2.108188 19 1 0 0.147985 2.929439 -0.046065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367821 0.000000 3 C 2.462917 1.460340 0.000000 4 C 2.886960 2.475035 1.374531 0.000000 5 H 2.657754 2.182562 3.476350 4.643562 0.000000 6 H 1.084240 2.170078 2.781088 2.686701 3.719454 7 C 2.455009 1.460026 2.503973 3.772880 1.090382 8 C 3.761206 2.498210 1.460641 2.460794 3.913636 9 H 3.968019 3.464058 2.147012 1.082656 5.588465 10 C 4.214058 2.849896 2.457616 3.696217 3.433305 11 C 3.691360 2.457613 2.861590 4.229957 2.134596 12 H 4.634383 3.472346 2.183416 2.663768 5.003063 13 H 5.302785 3.939075 3.457797 4.592871 4.305245 14 H 4.589323 3.457634 3.948406 5.315768 2.495527 15 O 2.101289 2.651697 2.993144 2.858129 4.036067 16 S 3.116057 3.165124 2.801224 2.311196 4.877065 17 O 4.156121 3.818407 3.243350 3.019385 5.298604 18 H 2.697492 2.792294 2.162792 1.083819 4.936050 19 H 1.082992 2.149876 3.450911 3.950537 2.461373 6 7 8 9 10 6 H 0.000000 7 C 3.457657 0.000000 8 C 4.220397 2.823425 0.000000 9 H 3.718381 4.642476 2.698421 0.000000 10 C 4.925283 2.429902 1.353971 4.044147 0.000000 11 C 4.614637 1.353446 2.437451 4.869401 1.448695 12 H 4.924320 3.912951 1.089624 2.443179 2.134492 13 H 6.008597 3.392197 2.136652 4.761381 1.090118 14 H 5.570194 2.137974 3.397152 5.928568 2.180894 15 O 2.159193 3.698388 4.187885 3.691549 4.860116 16 S 3.053755 4.257200 3.752153 2.777416 4.658741 17 O 4.320656 4.582633 3.652384 3.152653 4.425587 18 H 2.104121 4.230546 3.445655 1.801328 4.604749 19 H 1.810829 2.709430 4.631674 5.026722 4.860465 11 12 13 14 15 11 C 0.000000 12 H 3.438125 0.000000 13 H 2.180233 2.491092 0.000000 14 H 1.087850 4.306838 2.463583 0.000000 15 O 4.655355 4.813320 5.863723 5.569374 0.000000 16 S 4.879499 4.080996 5.542236 5.851793 1.451387 17 O 4.851541 3.811514 5.105498 5.721275 2.612776 18 H 4.933196 3.704798 5.557972 6.015151 2.765028 19 H 4.051790 5.575859 5.923170 4.774428 2.523677 16 17 18 19 16 S 0.000000 17 O 1.426099 0.000000 18 H 2.534264 3.615527 0.000000 19 H 3.806458 4.803792 3.721638 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 -0.127178 2.025836 0.521456 2 6 0 0.762178 1.000342 0.353103 3 6 0 0.484260 -0.332823 0.880384 4 6 0 -0.688123 -0.616865 1.539302 5 1 0 2.113088 2.168621 -0.901386 6 1 0 -0.885917 2.051436 1.295559 7 6 0 1.936540 1.171358 -0.497369 8 6 0 1.421481 -1.401668 0.544734 9 1 0 -0.924647 -1.623773 1.859202 10 6 0 2.511244 -1.173938 -0.225845 11 6 0 2.777482 0.144759 -0.763314 12 1 0 1.205997 -2.392536 0.943517 13 1 0 3.214456 -1.970791 -0.468490 14 1 0 3.661558 0.272122 -1.384286 15 8 0 -1.761340 1.131529 -0.450730 16 16 0 -2.060393 -0.279539 -0.289555 17 8 0 -1.810204 -1.383513 -1.156968 18 1 0 -1.255469 0.133378 2.077742 19 1 0 -0.057738 2.948039 -0.042097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6591311 0.8138085 0.6904116 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 341.2601553266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\ENDO PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 0.017325 0.003767 0.010857 Ang= 2.38 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) = -0.539121615640E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-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 0.001521943 0.000163247 0.000542964 2 6 -0.001049714 -0.001200684 0.000257316 3 6 -0.001165383 0.000348999 0.000289500 4 6 0.000856574 -0.000105575 0.000062779 5 1 -0.000001929 -0.000005118 0.000002690 6 1 -0.000053532 -0.000007595 -0.000287937 7 6 0.000283475 0.000120232 -0.000323337 8 6 0.000263794 0.000139471 -0.000222137 9 1 -0.000214115 -0.000144797 -0.000362437 10 6 -0.000160702 0.000225677 0.000175210 11 6 -0.000118627 -0.000329661 -0.000012631 12 1 0.000001241 -0.000004774 0.000012717 13 1 0.000004445 -0.000003587 -0.000001173 14 1 0.000014277 -0.000000865 0.000005008 15 8 -0.000281020 0.001347495 0.000097755 16 16 0.000604832 -0.000848332 0.000166257 17 8 -0.000048756 -0.000150461 0.000195048 18 1 -0.000219370 0.000077540 -0.000438362 19 1 -0.000237430 0.000378788 -0.000159232 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521943 RMS 0.000458155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001887494 RMS 0.000445733 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 --- -0.08114 0.00687 0.00836 0.00899 0.01110 Eigenvalues --- 0.01652 0.01673 0.01973 0.02275 0.02310 Eigenvalues --- 0.02634 0.02702 0.02883 0.03045 0.03273 Eigenvalues --- 0.03704 0.06380 0.07638 0.07895 0.08546 Eigenvalues --- 0.09467 0.10294 0.10802 0.10943 0.11158 Eigenvalues --- 0.11260 0.13780 0.14836 0.14991 0.16493 Eigenvalues --- 0.19219 0.20992 0.24402 0.26263 0.26366 Eigenvalues --- 0.26798 0.27155 0.27486 0.27952 0.28063 Eigenvalues --- 0.29627 0.40514 0.41404 0.43056 0.46003 Eigenvalues --- 0.48921 0.57323 0.63821 0.66557 0.70484 Eigenvalues --- 0.80998 Eigenvectors required to have negative eigenvalues: R3 D1 D18 D2 D20 1 0.66261 -0.28492 0.28220 -0.23802 0.21282 R19 R12 R7 A29 R1 1 -0.20009 0.16487 -0.16075 0.13447 -0.13239 RFO step: Lambda0=4.689667817D-07 Lambda=-4.74449797D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00626292 RMS(Int)= 0.00001807 Iteration 2 RMS(Cart)= 0.00002255 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58481 0.00157 0.00000 0.00190 0.00190 2.58670 R2 2.04892 0.00018 0.00000 0.00081 0.00081 2.04973 R3 3.97086 0.00020 0.00000 -0.00608 -0.00609 3.96477 R4 2.04656 0.00026 0.00000 0.00055 0.00055 2.04711 R5 2.75964 -0.00014 0.00000 -0.00059 -0.00059 2.75906 R6 2.75905 -0.00023 0.00000 -0.00108 -0.00108 2.75797 R7 2.59749 0.00076 0.00000 -0.00005 -0.00005 2.59743 R8 2.76021 -0.00020 0.00000 -0.00033 -0.00033 2.75988 R9 2.04592 0.00020 0.00000 0.00014 0.00014 2.04606 R10 2.04812 0.00016 0.00000 -0.00017 -0.00017 2.04795 R11 2.06052 0.00000 0.00000 -0.00003 -0.00003 2.06049 R12 4.08028 0.00006 0.00000 0.00079 0.00080 4.08108 R13 2.55764 0.00016 0.00000 0.00044 0.00044 2.55808 R14 2.55863 0.00012 0.00000 0.00026 0.00026 2.55889 R15 2.05909 0.00000 0.00000 -0.00008 -0.00008 2.05901 R16 2.73764 -0.00029 0.00000 -0.00031 -0.00031 2.73733 R17 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R18 2.05574 -0.00001 0.00000 -0.00009 -0.00009 2.05565 R19 2.74272 0.00104 0.00000 0.00168 0.00168 2.74440 R20 2.69494 0.00025 0.00000 -0.00036 -0.00036 2.69458 A1 2.16588 -0.00030 0.00000 -0.00237 -0.00239 2.16349 A2 1.70079 0.00189 0.00000 0.00482 0.00482 1.70562 A3 2.13256 -0.00006 0.00000 0.00086 0.00084 2.13340 A4 1.97826 0.00026 0.00000 0.00025 0.00023 1.97849 A5 1.74317 -0.00119 0.00000 0.00177 0.00176 1.74494 A6 2.11327 0.00061 0.00000 -0.00122 -0.00123 2.11205 A7 2.10234 -0.00053 0.00000 0.00098 0.00098 2.10332 A8 2.06046 -0.00005 0.00000 0.00068 0.00068 2.06114 A9 2.12241 0.00020 0.00000 -0.00069 -0.00069 2.12172 A10 2.05212 0.00003 0.00000 -0.00004 -0.00004 2.05208 A11 2.10160 -0.00019 0.00000 0.00092 0.00092 2.10252 A12 2.11785 -0.00013 0.00000 -0.00034 -0.00034 2.11750 A13 2.14313 -0.00015 0.00000 -0.00023 -0.00024 2.14289 A14 1.96345 0.00004 0.00000 -0.00056 -0.00056 1.96288 A15 2.04115 -0.00004 0.00000 0.00043 0.00043 2.04157 A16 2.12396 0.00010 0.00000 -0.00035 -0.00035 2.12360 A17 2.11802 -0.00005 0.00000 -0.00006 -0.00006 2.11796 A18 2.12251 0.00006 0.00000 -0.00030 -0.00030 2.12221 A19 2.04255 -0.00002 0.00000 0.00028 0.00028 2.04283 A20 2.11813 -0.00003 0.00000 0.00002 0.00002 2.11814 A21 2.10850 -0.00006 0.00000 0.00014 0.00014 2.10864 A22 2.12109 0.00002 0.00000 -0.00020 -0.00020 2.12089 A23 2.05359 0.00004 0.00000 0.00005 0.00005 2.05364 A24 2.09827 -0.00006 0.00000 -0.00006 -0.00006 2.09821 A25 2.12740 0.00003 0.00000 -0.00011 -0.00011 2.12729 A26 2.05749 0.00003 0.00000 0.00017 0.00017 2.05766 A27 2.12074 0.00104 0.00000 -0.00254 -0.00254 2.11820 A28 1.99099 0.00066 0.00000 -0.00491 -0.00491 1.98608 A29 2.27697 -0.00013 0.00000 -0.00041 -0.00041 2.27656 D1 0.37927 -0.00001 0.00000 -0.00089 -0.00090 0.37838 D2 -2.89273 0.00027 0.00000 0.00314 0.00313 -2.88959 D3 -1.03107 -0.00116 0.00000 -0.00765 -0.00764 -1.03872 D4 1.98011 -0.00087 0.00000 -0.00362 -0.00361 1.97650 D5 -2.89262 -0.00099 0.00000 -0.01346 -0.01346 -2.90608 D6 0.11856 -0.00070 0.00000 -0.00942 -0.00943 0.10914 D7 0.69550 -0.00015 0.00000 0.00253 0.00253 0.69803 D8 2.87044 0.00002 0.00000 0.00538 0.00538 2.87582 D9 0.02394 -0.00028 0.00000 -0.00062 -0.00063 0.02331 D10 3.03860 0.00000 0.00000 0.00115 0.00115 3.03975 D11 -2.99029 -0.00052 0.00000 -0.00459 -0.00459 -2.99488 D12 0.02437 -0.00024 0.00000 -0.00281 -0.00281 0.02156 D13 0.10069 -0.00016 0.00000 -0.00211 -0.00212 0.09857 D14 -3.05239 -0.00006 0.00000 -0.00144 -0.00144 -3.05383 D15 3.11574 0.00016 0.00000 0.00166 0.00166 3.11740 D16 -0.03733 0.00026 0.00000 0.00233 0.00233 -0.03500 D17 3.05567 0.00050 0.00000 0.00525 0.00525 3.06092 D18 -0.47479 -0.00025 0.00000 0.00151 0.00151 -0.47328 D19 0.04456 0.00020 0.00000 0.00350 0.00350 0.04805 D20 2.79729 -0.00055 0.00000 -0.00025 -0.00025 2.79704 D21 0.00064 0.00006 0.00000 0.00169 0.00169 0.00232 D22 3.14071 -0.00001 0.00000 0.00182 0.00182 -3.14066 D23 3.01689 0.00037 0.00000 0.00332 0.00332 3.02021 D24 -0.12623 0.00029 0.00000 0.00345 0.00345 -0.12278 D25 0.02403 -0.00011 0.00000 -0.00055 -0.00055 0.02348 D26 -3.12520 -0.00010 0.00000 -0.00062 -0.00062 -3.12582 D27 -3.12955 0.00000 0.00000 0.00015 0.00015 -3.12940 D28 0.00440 0.00001 0.00000 0.00009 0.00009 0.00449 D29 -0.01484 0.00010 0.00000 0.00011 0.00011 -0.01473 D30 3.13233 -0.00001 0.00000 -0.00004 -0.00004 3.13229 D31 3.12834 0.00018 0.00000 -0.00003 -0.00003 3.12831 D32 -0.00768 0.00007 0.00000 -0.00018 -0.00018 -0.00786 D33 0.00260 -0.00008 0.00000 -0.00072 -0.00072 0.00188 D34 -3.13165 -0.00009 0.00000 -0.00066 -0.00066 -3.13231 D35 3.13883 0.00003 0.00000 -0.00058 -0.00058 3.13826 D36 0.00458 0.00002 0.00000 -0.00051 -0.00051 0.00406 D37 -1.78090 0.00007 0.00000 -0.00036 -0.00036 -1.78126 D38 -2.34543 -0.00011 0.00000 0.00091 0.00091 -2.34452 Item Value Threshold Converged? Maximum Force 0.001887 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.021674 0.001800 NO RMS Displacement 0.006256 0.001200 NO Predicted change in Energy=-2.350067D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184615 1.987431 -0.584413 2 6 0 -0.735830 0.995816 -0.376664 3 6 0 -0.509527 -0.357276 -0.876277 4 6 0 0.642061 -0.693308 -1.547236 5 1 0 -2.030558 2.238391 0.865181 6 1 0 0.930506 1.966525 -1.371634 7 6 0 -1.892020 1.226414 0.483604 8 6 0 -1.475484 -1.386637 -0.501711 9 1 0 0.839088 -1.713656 -1.851167 10 6 0 -2.546224 -1.104712 0.277800 11 6 0 -2.762214 0.234508 0.785817 12 1 0 -1.297783 -2.393427 -0.878522 13 1 0 -3.271127 -1.872173 0.549579 14 1 0 -3.632976 0.405926 1.414868 15 8 0 1.803568 1.078692 0.392862 16 16 0 2.060105 -0.345160 0.266614 17 8 0 1.789524 -1.417087 1.167156 18 1 0 1.223816 0.026430 -2.111157 19 1 0 0.148779 2.929936 -0.051585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368824 0.000000 3 C 2.462654 1.460029 0.000000 4 C 2.884899 2.474260 1.374502 0.000000 5 H 2.659191 2.182314 3.476162 4.643007 0.000000 6 H 1.084670 2.170004 2.778332 2.681184 3.720908 7 C 2.456058 1.459456 2.503725 3.772428 1.090363 8 C 3.761263 2.497760 1.460464 2.461265 3.913736 9 H 3.966237 3.463490 2.146843 1.082729 5.588568 10 C 4.214527 2.849222 2.457375 3.696643 3.433259 11 C 3.692434 2.457068 2.861357 4.230020 2.134752 12 H 4.634211 3.471976 2.183406 2.664691 5.003119 13 H 5.303266 3.938403 3.457516 4.593408 4.305270 14 H 4.590455 3.457024 3.948134 5.315855 2.495562 15 O 2.098066 2.654729 3.003852 2.872815 4.033424 16 S 3.111702 3.166903 2.812357 2.328543 4.875094 17 O 4.151442 3.818756 3.253375 3.034543 5.295917 18 H 2.693772 2.790768 2.162553 1.083729 4.933793 19 H 1.083285 2.151518 3.452426 3.950721 2.463373 6 7 8 9 10 6 H 0.000000 7 C 3.457793 0.000000 8 C 4.217730 2.823541 0.000000 9 H 3.712417 4.642641 2.699114 0.000000 10 C 4.923493 2.429915 1.354106 4.045201 0.000000 11 C 4.614180 1.353679 2.437522 4.870154 1.448532 12 H 4.921139 3.913023 1.089583 2.444247 2.134589 13 H 6.006695 3.392275 2.136654 4.762624 1.090112 14 H 5.570048 2.138078 3.397253 5.929500 2.180821 15 O 2.159614 3.699653 4.198844 3.709864 4.868386 16 S 3.050203 4.258664 3.765021 2.801546 4.668545 17 O 4.316503 4.583570 3.666923 3.178294 4.437031 18 H 2.096877 4.228615 3.445764 1.800974 4.604324 19 H 1.811571 2.711693 4.633967 5.027720 4.863119 11 12 13 14 15 11 C 0.000000 12 H 3.438114 0.000000 13 H 2.180116 2.491037 0.000000 14 H 1.087803 4.306871 2.463613 0.000000 15 O 4.659767 4.826013 5.872367 5.572533 0.000000 16 S 4.884705 4.096601 5.552826 5.856090 1.452275 17 O 4.857109 3.830078 5.118466 5.726102 2.613167 18 H 4.931956 3.705881 5.557762 6.013759 2.777315 19 H 4.054683 5.578043 5.925994 4.777320 2.522492 16 17 18 19 16 S 0.000000 17 O 1.425909 0.000000 18 H 2.547794 3.626444 0.000000 19 H 3.805347 4.803539 3.718587 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 -0.134697 2.018423 0.528459 2 6 0 0.760107 0.997430 0.353593 3 6 0 0.491217 -0.337085 0.881281 4 6 0 -0.676224 -0.625882 1.546813 5 1 0 2.101711 2.175117 -0.901655 6 1 0 -0.889129 2.036108 1.307579 7 6 0 1.931227 1.176374 -0.498740 8 6 0 1.432226 -1.400889 0.541017 9 1 0 -0.904587 -1.633174 1.871643 10 6 0 2.518502 -1.166449 -0.232704 11 6 0 2.776787 0.154292 -0.768594 12 1 0 1.222789 -2.393484 0.938612 13 1 0 3.224723 -1.959547 -0.478859 14 1 0 3.658533 0.287243 -1.391622 15 8 0 -1.767784 1.132132 -0.445911 16 16 0 -2.064919 -0.280867 -0.290197 17 8 0 -1.814622 -1.380266 -1.163060 18 1 0 -1.243756 0.122329 2.087697 19 1 0 -0.067198 2.947069 -0.025226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6572994 0.8107068 0.6893606 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 341.0752295382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\ENDO PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001848 -0.000991 -0.001213 Ang= -0.28 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) = -0.540716170553E-02 A.U. after 15 cycles NFock= 14 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 0.000149082 -0.000039007 0.000051352 2 6 -0.000035292 0.000088265 -0.000026909 3 6 0.000158389 -0.000023031 0.000019820 4 6 -0.000021940 0.000071720 0.000100367 5 1 -0.000001280 -0.000000528 0.000000215 6 1 -0.000031770 0.000010809 0.000000936 7 6 0.000000436 -0.000010787 -0.000002495 8 6 -0.000009068 -0.000015796 0.000016932 9 1 0.000069599 0.000049661 0.000105846 10 6 0.000005583 -0.000003239 -0.000007166 11 6 0.000003954 0.000004176 0.000000220 12 1 -0.000000448 0.000001764 -0.000001587 13 1 0.000000299 -0.000000048 -0.000000186 14 1 -0.000000220 0.000000987 -0.000000854 15 8 -0.000085739 -0.000073600 -0.000111683 16 16 -0.000196812 -0.000029212 -0.000202181 17 8 0.000002393 0.000029362 -0.000049595 18 1 0.000040503 -0.000043453 0.000086471 19 1 -0.000047668 -0.000018043 0.000020498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202181 RMS 0.000062328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000862548 RMS 0.000190585 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 --- -0.08490 0.00303 0.00797 0.00861 0.01110 Eigenvalues --- 0.01344 0.01682 0.01892 0.02208 0.02278 Eigenvalues --- 0.02426 0.02715 0.02862 0.03037 0.03212 Eigenvalues --- 0.03645 0.06298 0.07844 0.07952 0.08547 Eigenvalues --- 0.09556 0.10293 0.10803 0.10943 0.11158 Eigenvalues --- 0.11260 0.13780 0.14837 0.15016 0.16495 Eigenvalues --- 0.19288 0.22501 0.24737 0.26263 0.26366 Eigenvalues --- 0.26808 0.27155 0.27492 0.28008 0.28066 Eigenvalues --- 0.29641 0.40554 0.41531 0.43197 0.46002 Eigenvalues --- 0.49303 0.58377 0.63821 0.66557 0.70538 Eigenvalues --- 0.83027 Eigenvectors required to have negative eigenvalues: R3 D1 D18 D2 R19 1 0.67256 -0.25091 0.24895 -0.24318 -0.20161 D20 A28 R7 R12 A5 1 0.19113 0.16929 -0.15437 0.15145 -0.14725 RFO step: Lambda0=4.677962922D-06 Lambda=-6.95799791D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00228241 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58670 -0.00018 0.00000 -0.00067 -0.00067 2.58603 R2 2.04973 -0.00002 0.00000 -0.00023 -0.00023 2.04950 R3 3.96477 -0.00029 0.00000 0.00774 0.00774 3.97251 R4 2.04711 0.00000 0.00000 -0.00004 -0.00004 2.04708 R5 2.75906 -0.00015 0.00000 0.00051 0.00051 2.75957 R6 2.75797 -0.00002 0.00000 0.00035 0.00035 2.75832 R7 2.59743 -0.00009 0.00000 -0.00034 -0.00034 2.59709 R8 2.75988 0.00000 0.00000 0.00021 0.00021 2.76008 R9 2.04606 -0.00006 0.00000 -0.00004 -0.00004 2.04602 R10 2.04795 -0.00005 0.00000 0.00001 0.00001 2.04796 R11 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R12 4.08108 -0.00006 0.00000 0.00050 0.00050 4.08158 R13 2.55808 0.00001 0.00000 -0.00017 -0.00017 2.55791 R14 2.55889 0.00001 0.00000 -0.00014 -0.00014 2.55875 R15 2.05901 0.00000 0.00000 0.00003 0.00003 2.05904 R16 2.73733 0.00004 0.00000 0.00018 0.00018 2.73751 R17 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R18 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 R19 2.74440 -0.00001 0.00000 -0.00079 -0.00079 2.74361 R20 2.69458 -0.00005 0.00000 -0.00004 -0.00004 2.69454 A1 2.16349 0.00010 0.00000 0.00064 0.00064 2.16413 A2 1.70562 -0.00086 0.00000 -0.00138 -0.00137 1.70424 A3 2.13340 0.00000 0.00000 -0.00036 -0.00036 2.13304 A4 1.97849 -0.00008 0.00000 0.00001 0.00001 1.97850 A5 1.74494 0.00069 0.00000 0.00252 0.00252 1.74746 A6 2.11205 -0.00040 0.00000 0.00034 0.00034 2.11239 A7 2.10332 0.00033 0.00000 -0.00013 -0.00013 2.10319 A8 2.06114 0.00006 0.00000 -0.00024 -0.00024 2.06090 A9 2.12172 -0.00020 0.00000 0.00035 0.00035 2.12206 A10 2.05208 0.00003 0.00000 -0.00004 -0.00004 2.05204 A11 2.10252 0.00015 0.00000 -0.00028 -0.00028 2.10224 A12 2.11750 0.00004 0.00000 0.00032 0.00032 2.11783 A13 2.14289 0.00005 0.00000 0.00026 0.00026 2.14316 A14 1.96288 -0.00003 0.00000 0.00006 0.00006 1.96294 A15 2.04157 0.00003 0.00000 -0.00015 -0.00015 2.04142 A16 2.12360 -0.00005 0.00000 0.00015 0.00015 2.12375 A17 2.11796 0.00003 0.00000 0.00000 0.00000 2.11796 A18 2.12221 -0.00005 0.00000 0.00011 0.00011 2.12233 A19 2.04283 0.00002 0.00000 -0.00011 -0.00011 2.04272 A20 2.11814 0.00002 0.00000 -0.00001 -0.00001 2.11814 A21 2.10864 0.00000 0.00000 -0.00002 -0.00002 2.10862 A22 2.12089 0.00000 0.00000 0.00006 0.00006 2.12095 A23 2.05364 0.00000 0.00000 -0.00004 -0.00004 2.05360 A24 2.09821 0.00000 0.00000 0.00005 0.00005 2.09826 A25 2.12729 0.00000 0.00000 0.00003 0.00003 2.12732 A26 2.05766 0.00000 0.00000 -0.00008 -0.00008 2.05758 A27 2.11820 -0.00054 0.00000 0.00013 0.00013 2.11833 A28 1.98608 -0.00038 0.00000 0.00086 0.00086 1.98694 A29 2.27656 0.00004 0.00000 0.00050 0.00050 2.27706 D1 0.37838 0.00014 0.00000 -0.00209 -0.00209 0.37628 D2 -2.88959 0.00001 0.00000 -0.00230 -0.00230 -2.89189 D3 -1.03872 0.00058 0.00000 0.00261 0.00261 -1.03610 D4 1.97650 0.00046 0.00000 0.00240 0.00240 1.97890 D5 -2.90608 0.00034 0.00000 0.00059 0.00059 -2.90549 D6 0.10914 0.00022 0.00000 0.00039 0.00039 0.10952 D7 0.69803 0.00007 0.00000 -0.00044 -0.00044 0.69759 D8 2.87582 0.00000 0.00000 -0.00051 -0.00051 2.87531 D9 0.02331 0.00013 0.00000 -0.00120 -0.00120 0.02211 D10 3.03975 0.00000 0.00000 -0.00096 -0.00096 3.03879 D11 -2.99488 0.00023 0.00000 -0.00101 -0.00101 -2.99588 D12 0.02156 0.00010 0.00000 -0.00076 -0.00076 0.02080 D13 0.09857 0.00008 0.00000 0.00065 0.00065 0.09922 D14 -3.05383 0.00004 0.00000 0.00071 0.00071 -3.05312 D15 3.11740 -0.00007 0.00000 0.00049 0.00049 3.11789 D16 -0.03500 -0.00011 0.00000 0.00055 0.00055 -0.03445 D17 3.06092 -0.00018 0.00000 -0.00055 -0.00055 3.06037 D18 -0.47328 0.00000 0.00000 0.00152 0.00152 -0.47176 D19 0.04805 -0.00003 0.00000 -0.00082 -0.00082 0.04724 D20 2.79704 0.00015 0.00000 0.00125 0.00125 2.79829 D21 0.00232 -0.00002 0.00000 0.00052 0.00052 0.00285 D22 -3.14066 0.00001 0.00000 0.00049 0.00049 -3.14017 D23 3.02021 -0.00018 0.00000 0.00081 0.00081 3.02101 D24 -0.12278 -0.00014 0.00000 0.00077 0.00077 -0.12200 D25 0.02348 0.00005 0.00000 -0.00005 -0.00005 0.02343 D26 -3.12582 0.00004 0.00000 -0.00004 -0.00004 -3.12586 D27 -3.12940 0.00001 0.00000 0.00001 0.00001 -3.12939 D28 0.00449 0.00000 0.00000 0.00002 0.00002 0.00451 D29 -0.01473 -0.00005 0.00000 -0.00003 -0.00003 -0.01476 D30 3.13229 0.00001 0.00000 -0.00002 -0.00002 3.13227 D31 3.12831 -0.00008 0.00000 0.00001 0.00001 3.12832 D32 -0.00786 -0.00003 0.00000 0.00002 0.00002 -0.00784 D33 0.00188 0.00003 0.00000 -0.00022 -0.00022 0.00166 D34 -3.13231 0.00004 0.00000 -0.00023 -0.00023 -3.13254 D35 3.13826 -0.00002 0.00000 -0.00023 -0.00023 3.13802 D36 0.00406 -0.00001 0.00000 -0.00024 -0.00024 0.00382 D37 -1.78126 -0.00002 0.00000 -0.00041 -0.00041 -1.78167 D38 -2.34452 0.00005 0.00000 -0.00018 -0.00018 -2.34470 Item Value Threshold Converged? Maximum Force 0.000863 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.008314 0.001800 NO RMS Displacement 0.002285 0.001200 NO Predicted change in Energy=-1.139916D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183363 1.988873 -0.584406 2 6 0 -0.736351 0.996992 -0.377038 3 6 0 -0.509121 -0.356566 -0.875757 4 6 0 0.642176 -0.692626 -1.546827 5 1 0 -2.032910 2.239562 0.863032 6 1 0 0.931280 1.967866 -1.369532 7 6 0 -1.893364 1.227317 0.482508 8 6 0 -1.474405 -1.386363 -0.500229 9 1 0 0.840096 -1.713130 -1.849578 10 6 0 -2.545531 -1.104592 0.278679 11 6 0 -2.762819 0.235059 0.785276 12 1 0 -1.295727 -2.393401 -0.875961 13 1 0 -3.269857 -1.872367 0.551113 14 1 0 -3.634039 0.406348 1.413751 15 8 0 1.805103 1.075243 0.392494 16 16 0 2.060058 -0.348291 0.264311 17 8 0 1.789652 -1.421487 1.163362 18 1 0 1.224263 0.026948 -2.110624 19 1 0 0.146450 2.931246 -0.051458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368467 0.000000 3 C 2.462825 1.460300 0.000000 4 C 2.885689 2.474581 1.374320 0.000000 5 H 2.658907 2.182388 3.476377 4.643407 0.000000 6 H 1.084547 2.169938 2.778769 2.682020 3.720830 7 C 2.455824 1.459641 2.503937 3.772711 1.090371 8 C 3.761315 2.498055 1.460573 2.461006 3.913788 9 H 3.966962 3.463860 2.146854 1.082709 5.588935 10 C 4.214416 2.849519 2.457485 3.696440 3.433309 11 C 3.692138 2.457253 2.861504 4.230047 2.134677 12 H 4.634332 3.472260 2.183447 2.664238 5.003187 13 H 5.303141 3.938698 3.457639 4.593163 4.305263 14 H 4.590161 3.457222 3.948290 5.315899 2.495512 15 O 2.102164 2.656555 3.002361 2.870318 4.038240 16 S 3.115227 3.168756 2.810784 2.325764 4.879327 17 O 4.155167 3.821330 3.252141 3.032007 5.301458 18 H 2.694803 2.791113 2.162545 1.083734 4.934315 19 H 1.083266 2.150972 3.452384 3.951496 2.462586 6 7 8 9 10 6 H 0.000000 7 C 3.457901 0.000000 8 C 4.218276 2.823583 0.000000 9 H 3.713286 4.642916 2.698969 0.000000 10 C 4.923902 2.429952 1.354033 4.045030 0.000000 11 C 4.614346 1.353587 2.437528 4.870205 1.448626 12 H 4.921770 3.913082 1.089599 2.443857 2.134534 13 H 6.007147 3.392268 2.136625 4.762393 1.090113 14 H 5.570201 2.138025 3.397227 5.929536 2.180866 15 O 2.159879 3.702687 4.196620 3.705827 4.867510 16 S 3.050929 4.261420 3.762252 2.796359 4.667296 17 O 4.317415 4.587411 3.663719 3.172463 4.435866 18 H 2.098147 4.229045 3.445813 1.801000 4.604401 19 H 1.811457 2.710966 4.633607 5.028381 4.862484 11 12 13 14 15 11 C 0.000000 12 H 3.438149 0.000000 13 H 2.180175 2.491025 0.000000 14 H 1.087817 4.306864 2.463598 0.000000 15 O 4.661126 4.822407 5.871012 5.574464 0.000000 16 S 4.885882 4.091942 5.550951 5.857767 1.451854 17 O 4.859227 3.824006 5.116325 5.728884 2.613070 18 H 4.932178 3.705783 5.557820 6.014006 2.775229 19 H 4.053813 5.577773 5.925281 4.776405 2.528432 16 17 18 19 16 S 0.000000 17 O 1.425890 0.000000 18 H 2.545520 3.624446 0.000000 19 H 3.810114 4.808554 3.719784 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 -0.129997 2.021504 0.525273 2 6 0 0.762316 0.998441 0.352586 3 6 0 0.489723 -0.335413 0.880792 4 6 0 -0.678389 -0.621325 1.546016 5 1 0 2.108693 2.172172 -0.901384 6 1 0 -0.886908 2.041397 1.301761 7 6 0 1.935124 1.173959 -0.498452 8 6 0 1.428338 -1.401772 0.541450 9 1 0 -0.909682 -1.627972 1.870710 10 6 0 2.515921 -1.170382 -0.231225 11 6 0 2.778255 0.149674 -0.767092 12 1 0 1.215863 -2.393756 0.939005 13 1 0 3.220277 -1.965370 -0.476627 14 1 0 3.661095 0.280151 -1.389116 15 8 0 -1.766993 1.132232 -0.448652 16 16 0 -2.065234 -0.279719 -0.289507 17 8 0 -1.816598 -1.381837 -1.159380 18 1 0 -1.245246 0.128404 2.085515 19 1 0 -0.059371 2.949200 -0.029575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575318 0.8108540 0.6890053 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 341.0715045790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\ENDO PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000846 0.000129 0.000674 Ang= 0.12 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) = -0.540826251154E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-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 0.000090424 0.000005728 0.000031593 2 6 -0.000052297 -0.000041101 -0.000006466 3 6 -0.000020891 0.000008640 0.000026216 4 6 0.000031113 0.000013765 0.000007732 5 1 -0.000000270 -0.000000124 -0.000000495 6 1 -0.000007668 -0.000001381 -0.000011923 7 6 0.000013548 0.000004955 -0.000014599 8 6 0.000010314 0.000001919 -0.000005461 9 1 0.000000947 0.000002588 0.000006531 10 6 -0.000005908 0.000009373 0.000007315 11 6 -0.000004676 -0.000014649 -0.000000741 12 1 -0.000000641 0.000000502 -0.000001254 13 1 0.000000007 0.000000194 -0.000000164 14 1 0.000000627 -0.000000224 0.000000156 15 8 -0.000019725 0.000058285 -0.000014029 16 16 -0.000009203 -0.000057508 -0.000022000 17 8 -0.000000406 0.000001196 -0.000002487 18 1 -0.000004458 -0.000003399 -0.000000261 19 1 -0.000020838 0.000011240 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090424 RMS 0.000021266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062071 RMS 0.000018263 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 --- -0.07293 0.00239 0.00768 0.00858 0.01106 Eigenvalues --- 0.01270 0.01688 0.01875 0.02216 0.02279 Eigenvalues --- 0.02447 0.02704 0.02795 0.03038 0.03179 Eigenvalues --- 0.03629 0.06258 0.07842 0.07925 0.08544 Eigenvalues --- 0.09554 0.10292 0.10802 0.10943 0.11157 Eigenvalues --- 0.11260 0.13781 0.14837 0.15011 0.16494 Eigenvalues --- 0.19288 0.22262 0.24635 0.26263 0.26366 Eigenvalues --- 0.26804 0.27152 0.27492 0.27999 0.28065 Eigenvalues --- 0.29610 0.40550 0.41529 0.43171 0.46000 Eigenvalues --- 0.49331 0.58365 0.63821 0.66563 0.70534 Eigenvalues --- 0.82961 Eigenvectors required to have negative eigenvalues: R3 D18 D2 D1 D20 1 0.64119 0.26567 -0.23305 -0.22633 0.20570 R19 A28 A5 D19 R7 1 -0.19738 0.18548 -0.16862 -0.16318 -0.15397 RFO step: Lambda0=1.332987469D-07 Lambda=-1.07941943D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035359 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58603 0.00004 0.00000 -0.00004 -0.00004 2.58599 R2 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R3 3.97251 -0.00003 0.00000 0.00146 0.00146 3.97397 R4 2.04708 0.00001 0.00000 0.00003 0.00003 2.04710 R5 2.75957 -0.00004 0.00000 0.00006 0.00006 2.75963 R6 2.75832 -0.00001 0.00000 0.00003 0.00003 2.75835 R7 2.59709 0.00001 0.00000 -0.00007 -0.00007 2.59702 R8 2.76008 -0.00001 0.00000 0.00003 0.00003 2.76011 R9 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04602 R10 2.04796 0.00000 0.00000 -0.00002 -0.00002 2.04794 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 4.08158 -0.00001 0.00000 0.00004 0.00004 4.08162 R13 2.55791 0.00001 0.00000 -0.00001 -0.00001 2.55789 R14 2.55875 0.00001 0.00000 -0.00002 -0.00002 2.55873 R15 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R16 2.73751 -0.00001 0.00000 0.00002 0.00002 2.73753 R17 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R18 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R19 2.74361 0.00006 0.00000 -0.00005 -0.00005 2.74356 R20 2.69454 0.00000 0.00000 -0.00003 -0.00003 2.69451 A1 2.16413 0.00000 0.00000 0.00003 0.00003 2.16416 A2 1.70424 -0.00006 0.00000 0.00003 0.00003 1.70427 A3 2.13304 0.00000 0.00000 -0.00013 -0.00013 2.13291 A4 1.97850 0.00000 0.00000 0.00011 0.00011 1.97861 A5 1.74746 0.00006 0.00000 0.00052 0.00052 1.74798 A6 2.11239 -0.00004 0.00000 0.00006 0.00006 2.11245 A7 2.10319 0.00003 0.00000 -0.00003 -0.00003 2.10316 A8 2.06090 0.00001 0.00000 -0.00004 -0.00004 2.06086 A9 2.12206 -0.00003 0.00000 0.00002 0.00002 2.12209 A10 2.05204 0.00001 0.00000 0.00001 0.00001 2.05205 A11 2.10224 0.00002 0.00000 -0.00001 -0.00001 2.10223 A12 2.11783 0.00000 0.00000 0.00003 0.00003 2.11785 A13 2.14316 0.00000 0.00000 0.00002 0.00002 2.14318 A14 1.96294 0.00000 0.00000 0.00007 0.00007 1.96302 A15 2.04142 0.00000 0.00000 -0.00002 -0.00002 2.04141 A16 2.12375 -0.00001 0.00000 0.00002 0.00002 2.12377 A17 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11795 A18 2.12233 -0.00001 0.00000 0.00000 0.00000 2.12233 A19 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A20 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A21 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A22 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A23 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A24 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A25 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A26 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A27 2.11833 -0.00005 0.00000 -0.00009 -0.00009 2.11824 A28 1.98694 -0.00004 0.00000 0.00015 0.00015 1.98708 A29 2.27706 0.00000 0.00000 0.00008 0.00008 2.27714 D1 0.37628 0.00002 0.00000 -0.00028 -0.00028 0.37601 D2 -2.89189 0.00001 0.00000 -0.00030 -0.00030 -2.89219 D3 -1.03610 0.00005 0.00000 0.00046 0.00046 -1.03564 D4 1.97890 0.00004 0.00000 0.00044 0.00044 1.97934 D5 -2.90549 0.00002 0.00000 -0.00016 -0.00016 -2.90565 D6 0.10952 0.00001 0.00000 -0.00018 -0.00018 0.10934 D7 0.69759 0.00000 0.00000 -0.00040 -0.00040 0.69719 D8 2.87531 -0.00001 0.00000 -0.00038 -0.00038 2.87493 D9 0.02211 0.00001 0.00000 -0.00047 -0.00047 0.02164 D10 3.03879 0.00000 0.00000 -0.00026 -0.00026 3.03853 D11 -2.99588 0.00001 0.00000 -0.00045 -0.00045 -2.99633 D12 0.02080 0.00001 0.00000 -0.00024 -0.00024 0.02056 D13 0.09922 0.00001 0.00000 0.00023 0.00023 0.09946 D14 -3.05312 0.00001 0.00000 0.00026 0.00026 -3.05286 D15 3.11789 -0.00001 0.00000 0.00022 0.00022 3.11811 D16 -0.03445 -0.00001 0.00000 0.00025 0.00025 -0.03421 D17 3.06037 -0.00001 0.00000 0.00007 0.00007 3.06044 D18 -0.47176 -0.00001 0.00000 0.00048 0.00048 -0.47128 D19 0.04724 0.00000 0.00000 -0.00014 -0.00014 0.04709 D20 2.79829 0.00000 0.00000 0.00026 0.00026 2.79856 D21 0.00285 0.00000 0.00000 0.00009 0.00009 0.00294 D22 -3.14017 0.00000 0.00000 0.00003 0.00003 -3.14014 D23 3.02101 -0.00001 0.00000 0.00030 0.00030 3.02131 D24 -0.12200 -0.00001 0.00000 0.00024 0.00024 -0.12177 D25 0.02343 0.00000 0.00000 -0.00009 -0.00009 0.02334 D26 -3.12586 0.00000 0.00000 -0.00007 -0.00007 -3.12592 D27 -3.12939 0.00000 0.00000 -0.00006 -0.00006 -3.12945 D28 0.00451 0.00000 0.00000 -0.00004 -0.00004 0.00447 D29 -0.01476 0.00000 0.00000 0.00007 0.00007 -0.01469 D30 3.13227 0.00000 0.00000 0.00001 0.00001 3.13228 D31 3.12832 -0.00001 0.00000 0.00013 0.00013 3.12845 D32 -0.00784 0.00000 0.00000 0.00007 0.00007 -0.00776 D33 0.00166 0.00000 0.00000 -0.00007 -0.00007 0.00159 D34 -3.13254 0.00000 0.00000 -0.00009 -0.00009 -3.13263 D35 3.13802 0.00000 0.00000 -0.00002 -0.00002 3.13801 D36 0.00382 0.00000 0.00000 -0.00004 -0.00004 0.00378 D37 -1.78167 0.00000 0.00000 0.00022 0.00022 -1.78145 D38 -2.34470 0.00000 0.00000 0.00024 0.00024 -2.34446 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001241 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy= 1.267842D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3685 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0845 -DE/DX = 0.0 ! ! R3 R(1,15) 2.1022 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0833 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4596 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3743 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0827 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0837 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,15) 2.1599 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3536 -DE/DX = 0.0 ! ! R14 R(8,10) 1.354 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0896 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4486 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0901 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0878 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4519 -DE/DX = 0.0001 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.9957 -DE/DX = 0.0 ! ! A2 A(2,1,15) 97.6458 -DE/DX = -0.0001 ! ! A3 A(2,1,19) 122.2143 -DE/DX = 0.0 ! ! A4 A(6,1,19) 113.3599 -DE/DX = 0.0 ! ! A5 A(15,1,19) 100.122 -DE/DX = 0.0001 ! ! A6 A(1,2,3) 121.031 -DE/DX = 0.0 ! ! A7 A(1,2,7) 120.5039 -DE/DX = 0.0 ! ! A8 A(3,2,7) 118.0808 -DE/DX = 0.0 ! ! A9 A(2,3,4) 121.5853 -DE/DX = 0.0 ! ! A10 A(2,3,8) 117.5731 -DE/DX = 0.0 ! ! A11 A(4,3,8) 120.4497 -DE/DX = 0.0 ! ! A12 A(3,4,9) 121.3425 -DE/DX = 0.0 ! ! A13 A(3,4,18) 122.7938 -DE/DX = 0.0 ! ! A14 A(9,4,18) 112.4684 -DE/DX = 0.0 ! ! A15 A(2,7,5) 116.9649 -DE/DX = 0.0 ! ! A16 A(2,7,11) 121.682 -DE/DX = 0.0 ! ! A17 A(5,7,11) 121.3502 -DE/DX = 0.0 ! ! A18 A(3,8,10) 121.6003 -DE/DX = 0.0 ! ! A19 A(3,8,12) 117.0393 -DE/DX = 0.0 ! ! A20 A(10,8,12) 121.3604 -DE/DX = 0.0 ! ! A21 A(8,10,11) 120.8151 -DE/DX = 0.0 ! ! A22 A(8,10,13) 121.5216 -DE/DX = 0.0 ! ! A23 A(11,10,13) 117.6626 -DE/DX = 0.0 ! ! A24 A(7,11,10) 120.2214 -DE/DX = 0.0 ! ! A25 A(7,11,14) 121.8864 -DE/DX = 0.0 ! ! A26 A(10,11,14) 117.8907 -DE/DX = 0.0 ! ! A27 A(1,15,16) 121.3712 -DE/DX = 0.0 ! ! A28 A(6,15,16) 113.843 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.4662 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 21.5595 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -165.6933 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -59.3644 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 113.3828 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -166.4721 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) 6.2751 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) 39.9692 -DE/DX = 0.0 ! ! D8 D(19,1,15,16) 164.743 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.2667 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 174.1098 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -171.6514 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 1.1916 -DE/DX = 0.0 ! ! D13 D(1,2,7,5) 5.6851 -DE/DX = 0.0 ! ! D14 D(1,2,7,11) -174.9311 -DE/DX = 0.0 ! ! D15 D(3,2,7,5) 178.6422 -DE/DX = 0.0 ! ! D16 D(3,2,7,11) -1.9741 -DE/DX = 0.0 ! ! D17 D(2,3,4,9) 175.3462 -DE/DX = 0.0 ! ! D18 D(2,3,4,18) -27.0297 -DE/DX = 0.0 ! ! D19 D(8,3,4,9) 2.7064 -DE/DX = 0.0 ! ! D20 D(8,3,4,18) 160.3304 -DE/DX = 0.0 ! ! D21 D(2,3,8,10) 0.163 -DE/DX = 0.0 ! ! D22 D(2,3,8,12) -179.9186 -DE/DX = 0.0 ! ! D23 D(4,3,8,10) 173.0913 -DE/DX = 0.0 ! ! D24 D(4,3,8,12) -6.9903 -DE/DX = 0.0 ! ! D25 D(2,7,11,10) 1.3425 -DE/DX = 0.0 ! ! D26 D(2,7,11,14) -179.0984 -DE/DX = 0.0 ! ! D27 D(5,7,11,10) -179.3007 -DE/DX = 0.0 ! ! D28 D(5,7,11,14) 0.2584 -DE/DX = 0.0 ! ! D29 D(3,8,10,11) -0.8456 -DE/DX = 0.0 ! ! D30 D(3,8,10,13) 179.4657 -DE/DX = 0.0 ! ! D31 D(12,8,10,11) 179.2396 -DE/DX = 0.0 ! ! D32 D(12,8,10,13) -0.4491 -DE/DX = 0.0 ! ! D33 D(8,10,11,7) 0.0951 -DE/DX = 0.0 ! ! D34 D(8,10,11,14) -179.4814 -DE/DX = 0.0 ! ! D35 D(13,10,11,7) 179.7956 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 0.2191 -DE/DX = 0.0 ! ! D37 D(1,15,16,17) -102.0822 -DE/DX = 0.0 ! ! D38 D(6,15,16,17) -134.3413 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183363 1.988873 -0.584406 2 6 0 -0.736351 0.996992 -0.377038 3 6 0 -0.509121 -0.356566 -0.875757 4 6 0 0.642176 -0.692626 -1.546827 5 1 0 -2.032910 2.239562 0.863032 6 1 0 0.931280 1.967866 -1.369532 7 6 0 -1.893364 1.227317 0.482508 8 6 0 -1.474405 -1.386363 -0.500229 9 1 0 0.840096 -1.713130 -1.849578 10 6 0 -2.545531 -1.104592 0.278679 11 6 0 -2.762819 0.235059 0.785276 12 1 0 -1.295727 -2.393401 -0.875961 13 1 0 -3.269857 -1.872367 0.551113 14 1 0 -3.634039 0.406348 1.413751 15 8 0 1.805103 1.075243 0.392494 16 16 0 2.060058 -0.348291 0.264311 17 8 0 1.789652 -1.421487 1.163362 18 1 0 1.224263 0.026948 -2.110624 19 1 0 0.146450 2.931246 -0.051458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368467 0.000000 3 C 2.462825 1.460300 0.000000 4 C 2.885689 2.474581 1.374320 0.000000 5 H 2.658907 2.182388 3.476377 4.643407 0.000000 6 H 1.084547 2.169938 2.778769 2.682020 3.720830 7 C 2.455824 1.459641 2.503937 3.772711 1.090371 8 C 3.761315 2.498055 1.460573 2.461006 3.913788 9 H 3.966962 3.463860 2.146854 1.082709 5.588935 10 C 4.214416 2.849519 2.457485 3.696440 3.433309 11 C 3.692138 2.457253 2.861504 4.230047 2.134677 12 H 4.634332 3.472260 2.183447 2.664238 5.003187 13 H 5.303141 3.938698 3.457639 4.593163 4.305263 14 H 4.590161 3.457222 3.948290 5.315899 2.495512 15 O 2.102164 2.656555 3.002361 2.870318 4.038240 16 S 3.115227 3.168756 2.810784 2.325764 4.879327 17 O 4.155167 3.821330 3.252141 3.032007 5.301458 18 H 2.694803 2.791113 2.162545 1.083734 4.934315 19 H 1.083266 2.150972 3.452384 3.951496 2.462586 6 7 8 9 10 6 H 0.000000 7 C 3.457901 0.000000 8 C 4.218276 2.823583 0.000000 9 H 3.713286 4.642916 2.698969 0.000000 10 C 4.923902 2.429952 1.354033 4.045030 0.000000 11 C 4.614346 1.353587 2.437528 4.870205 1.448626 12 H 4.921770 3.913082 1.089599 2.443857 2.134534 13 H 6.007147 3.392268 2.136625 4.762393 1.090113 14 H 5.570201 2.138025 3.397227 5.929536 2.180866 15 O 2.159879 3.702687 4.196620 3.705827 4.867510 16 S 3.050929 4.261420 3.762252 2.796359 4.667296 17 O 4.317415 4.587411 3.663719 3.172463 4.435866 18 H 2.098147 4.229045 3.445813 1.801000 4.604401 19 H 1.811457 2.710966 4.633607 5.028381 4.862484 11 12 13 14 15 11 C 0.000000 12 H 3.438149 0.000000 13 H 2.180175 2.491025 0.000000 14 H 1.087817 4.306864 2.463598 0.000000 15 O 4.661126 4.822407 5.871012 5.574464 0.000000 16 S 4.885882 4.091942 5.550951 5.857767 1.451854 17 O 4.859227 3.824006 5.116325 5.728884 2.613070 18 H 4.932178 3.705783 5.557820 6.014006 2.775229 19 H 4.053813 5.577773 5.925281 4.776405 2.528432 16 17 18 19 16 S 0.000000 17 O 1.425890 0.000000 18 H 2.545520 3.624446 0.000000 19 H 3.810114 4.808554 3.719784 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 -0.129997 2.021504 0.525273 2 6 0 0.762316 0.998441 0.352586 3 6 0 0.489723 -0.335413 0.880792 4 6 0 -0.678389 -0.621325 1.546016 5 1 0 2.108693 2.172172 -0.901384 6 1 0 -0.886908 2.041397 1.301761 7 6 0 1.935124 1.173959 -0.498452 8 6 0 1.428338 -1.401772 0.541450 9 1 0 -0.909682 -1.627972 1.870710 10 6 0 2.515921 -1.170382 -0.231225 11 6 0 2.778255 0.149674 -0.767092 12 1 0 1.215863 -2.393756 0.939005 13 1 0 3.220277 -1.965370 -0.476627 14 1 0 3.661095 0.280151 -1.389116 15 8 0 -1.766993 1.132232 -0.448652 16 16 0 -2.065234 -0.279719 -0.289507 17 8 0 -1.816598 -1.381837 -1.159380 18 1 0 -1.245246 0.128404 2.085515 19 1 0 -0.059371 2.949200 -0.029575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575318 0.8108540 0.6890053 ********************************************************************** 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 -1.08153 -1.01589 -0.98975 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74642 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56413 -0.54224 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51030 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37824 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00814 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10418 0.14094 0.14312 0.15868 Alpha virt. eigenvalues -- 0.16930 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28455 0.29398 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.101209 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142132 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808355 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.529740 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856494 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848905 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.079183 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.243068 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.826402 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.058249 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.209125 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838218 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 0.857461 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846395 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645439 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808452 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621916 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826680 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852577 Mulliken charges: 1 1 C -0.101209 2 C -0.142132 3 C 0.191645 4 C -0.529740 5 H 0.143506 6 H 0.151095 7 C -0.079183 8 C -0.243068 9 H 0.173598 10 C -0.058249 11 C -0.209125 12 H 0.161782 13 H 0.142539 14 H 0.153605 15 O -0.645439 16 S 1.191548 17 O -0.621916 18 H 0.173320 19 H 0.147423 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.197309 2 C -0.142132 3 C 0.191645 4 C -0.182823 7 C 0.064323 8 C -0.081286 10 C 0.084290 11 C -0.055520 15 O -0.645439 16 S 1.191548 17 O -0.621916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4320 Y= 1.3994 Z= 2.4962 Tot= 2.8941 N-N= 3.410715045790D+02 E-N=-6.107230562157D+02 KE=-3.438873847454D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RPM6|ZDO|C8H8O2S1|KZ1015|14-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.1833630792,1.988872707,-0.58 44058946|C,-0.7363505502,0.9969923742,-0.3770378783|C,-0.5091214527,-0 .356566384,-0.8757570601|C,0.6421760438,-0.6926260309,-1.5468269152|H, -2.0329096899,2.2395616317,0.8630319086|H,0.9312796362,1.9678661691,-1 .3695317429|C,-1.8933643778,1.2273173476,0.4825084781|C,-1.4744046005, -1.3863625863,-0.5002285203|H,0.8400959486,-1.7131302418,-1.8495784307 |C,-2.5455314211,-1.104591775,0.2786790539|C,-2.762819314,0.2350588015 ,0.7852760675|H,-1.2957269951,-2.3934005763,-0.8759614834|H,-3.2698570 688,-1.8723669563,0.5511128433|H,-3.6340393082,0.4063483028,1.41375103 56|O,1.80510277,1.0752428751,0.392493774|S,2.0600580236,-0.3482909238, 0.2643112762|O,1.7896523546,-1.4214871768,1.1633619221|H,1.2242634789, 0.0269480779,-2.110623776|H,0.1464504435,2.9312463642,-0.0514576578||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=9.707e-009|RMSF=2 .127e-005|Dipole=-0.1654275,0.531689,-0.9931958|PG=C01 [X(C8H8O2S1)]|| @ CURIOUSER AND CURIOUSER -- ALICE, IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 20:29:21 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\ENDO PM6-3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1833630792,1.988872707,-0.5844058946 C,0,-0.7363505502,0.9969923742,-0.3770378783 C,0,-0.5091214527,-0.356566384,-0.8757570601 C,0,0.6421760438,-0.6926260309,-1.5468269152 H,0,-2.0329096899,2.2395616317,0.8630319086 H,0,0.9312796362,1.9678661691,-1.3695317429 C,0,-1.8933643778,1.2273173476,0.4825084781 C,0,-1.4744046005,-1.3863625863,-0.5002285203 H,0,0.8400959486,-1.7131302418,-1.8495784307 C,0,-2.5455314211,-1.104591775,0.2786790539 C,0,-2.762819314,0.2350588015,0.7852760675 H,0,-1.2957269951,-2.3934005763,-0.8759614834 H,0,-3.2698570688,-1.8723669563,0.5511128433 H,0,-3.6340393082,0.4063483028,1.4137510356 O,0,1.80510277,1.0752428751,0.392493774 S,0,2.0600580236,-0.3482909238,0.2643112762 O,0,1.7896523546,-1.4214871768,1.1633619221 H,0,1.2242634789,0.0269480779,-2.110623776 H,0,0.1464504435,2.9312463642,-0.0514576578 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3685 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0845 calculate D2E/DX2 analytically ! ! R3 R(1,15) 2.1022 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0833 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4603 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4596 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0827 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0837 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,15) 2.1599 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3536 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.354 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4486 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0878 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4519 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.9957 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 97.6458 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 122.2143 calculate D2E/DX2 analytically ! ! A4 A(6,1,19) 113.3599 calculate D2E/DX2 analytically ! ! A5 A(15,1,19) 100.122 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 121.031 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 120.5039 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 118.0808 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 121.5853 calculate D2E/DX2 analytically ! ! A10 A(2,3,8) 117.5731 calculate D2E/DX2 analytically ! ! A11 A(4,3,8) 120.4497 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 121.3425 calculate D2E/DX2 analytically ! ! A13 A(3,4,18) 122.7938 calculate D2E/DX2 analytically ! ! A14 A(9,4,18) 112.4684 calculate D2E/DX2 analytically ! ! A15 A(2,7,5) 116.9649 calculate D2E/DX2 analytically ! ! A16 A(2,7,11) 121.682 calculate D2E/DX2 analytically ! ! A17 A(5,7,11) 121.3502 calculate D2E/DX2 analytically ! ! A18 A(3,8,10) 121.6003 calculate D2E/DX2 analytically ! ! A19 A(3,8,12) 117.0393 calculate D2E/DX2 analytically ! ! A20 A(10,8,12) 121.3604 calculate D2E/DX2 analytically ! ! A21 A(8,10,11) 120.8151 calculate D2E/DX2 analytically ! ! A22 A(8,10,13) 121.5216 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 117.6626 calculate D2E/DX2 analytically ! ! A24 A(7,11,10) 120.2214 calculate D2E/DX2 analytically ! ! A25 A(7,11,14) 121.8864 calculate D2E/DX2 analytically ! ! A26 A(10,11,14) 117.8907 calculate D2E/DX2 analytically ! ! A27 A(1,15,16) 121.3712 calculate D2E/DX2 analytically ! ! A28 A(6,15,16) 113.843 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 130.4662 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 21.5595 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -165.6933 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -59.3644 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 113.3828 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) -166.4721 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,7) 6.2751 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) 39.9692 calculate D2E/DX2 analytically ! ! D8 D(19,1,15,16) 164.743 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.2667 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) 174.1098 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) -171.6514 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,8) 1.1916 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,5) 5.6851 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,11) -174.9311 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,5) 178.6422 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,11) -1.9741 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,9) 175.3462 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,18) -27.0297 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,9) 2.7064 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,18) 160.3304 calculate D2E/DX2 analytically ! ! D21 D(2,3,8,10) 0.163 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,12) -179.9186 calculate D2E/DX2 analytically ! ! D23 D(4,3,8,10) 173.0913 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,12) -6.9903 calculate D2E/DX2 analytically ! ! D25 D(2,7,11,10) 1.3425 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,14) -179.0984 calculate D2E/DX2 analytically ! ! D27 D(5,7,11,10) -179.3007 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,14) 0.2584 calculate D2E/DX2 analytically ! ! D29 D(3,8,10,11) -0.8456 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,13) 179.4657 calculate D2E/DX2 analytically ! ! D31 D(12,8,10,11) 179.2396 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,13) -0.4491 calculate D2E/DX2 analytically ! ! D33 D(8,10,11,7) 0.0951 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,14) -179.4814 calculate D2E/DX2 analytically ! ! D35 D(13,10,11,7) 179.7956 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 0.2191 calculate D2E/DX2 analytically ! ! D37 D(1,15,16,17) -102.0822 calculate D2E/DX2 analytically ! ! D38 D(6,15,16,17) -134.3413 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 0.183363 1.988873 -0.584406 2 6 0 -0.736351 0.996992 -0.377038 3 6 0 -0.509121 -0.356566 -0.875757 4 6 0 0.642176 -0.692626 -1.546827 5 1 0 -2.032910 2.239562 0.863032 6 1 0 0.931280 1.967866 -1.369532 7 6 0 -1.893364 1.227317 0.482508 8 6 0 -1.474405 -1.386363 -0.500229 9 1 0 0.840096 -1.713130 -1.849578 10 6 0 -2.545531 -1.104592 0.278679 11 6 0 -2.762819 0.235059 0.785276 12 1 0 -1.295727 -2.393401 -0.875961 13 1 0 -3.269857 -1.872367 0.551113 14 1 0 -3.634039 0.406348 1.413751 15 8 0 1.805103 1.075243 0.392494 16 16 0 2.060058 -0.348291 0.264311 17 8 0 1.789652 -1.421487 1.163362 18 1 0 1.224263 0.026948 -2.110624 19 1 0 0.146450 2.931246 -0.051458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368467 0.000000 3 C 2.462825 1.460300 0.000000 4 C 2.885689 2.474581 1.374320 0.000000 5 H 2.658907 2.182388 3.476377 4.643407 0.000000 6 H 1.084547 2.169938 2.778769 2.682020 3.720830 7 C 2.455824 1.459641 2.503937 3.772711 1.090371 8 C 3.761315 2.498055 1.460573 2.461006 3.913788 9 H 3.966962 3.463860 2.146854 1.082709 5.588935 10 C 4.214416 2.849519 2.457485 3.696440 3.433309 11 C 3.692138 2.457253 2.861504 4.230047 2.134677 12 H 4.634332 3.472260 2.183447 2.664238 5.003187 13 H 5.303141 3.938698 3.457639 4.593163 4.305263 14 H 4.590161 3.457222 3.948290 5.315899 2.495512 15 O 2.102164 2.656555 3.002361 2.870318 4.038240 16 S 3.115227 3.168756 2.810784 2.325764 4.879327 17 O 4.155167 3.821330 3.252141 3.032007 5.301458 18 H 2.694803 2.791113 2.162545 1.083734 4.934315 19 H 1.083266 2.150972 3.452384 3.951496 2.462586 6 7 8 9 10 6 H 0.000000 7 C 3.457901 0.000000 8 C 4.218276 2.823583 0.000000 9 H 3.713286 4.642916 2.698969 0.000000 10 C 4.923902 2.429952 1.354033 4.045030 0.000000 11 C 4.614346 1.353587 2.437528 4.870205 1.448626 12 H 4.921770 3.913082 1.089599 2.443857 2.134534 13 H 6.007147 3.392268 2.136625 4.762393 1.090113 14 H 5.570201 2.138025 3.397227 5.929536 2.180866 15 O 2.159879 3.702687 4.196620 3.705827 4.867510 16 S 3.050929 4.261420 3.762252 2.796359 4.667296 17 O 4.317415 4.587411 3.663719 3.172463 4.435866 18 H 2.098147 4.229045 3.445813 1.801000 4.604401 19 H 1.811457 2.710966 4.633607 5.028381 4.862484 11 12 13 14 15 11 C 0.000000 12 H 3.438149 0.000000 13 H 2.180175 2.491025 0.000000 14 H 1.087817 4.306864 2.463598 0.000000 15 O 4.661126 4.822407 5.871012 5.574464 0.000000 16 S 4.885882 4.091942 5.550951 5.857767 1.451854 17 O 4.859227 3.824006 5.116325 5.728884 2.613070 18 H 4.932178 3.705783 5.557820 6.014006 2.775229 19 H 4.053813 5.577773 5.925281 4.776405 2.528432 16 17 18 19 16 S 0.000000 17 O 1.425890 0.000000 18 H 2.545520 3.624446 0.000000 19 H 3.810114 4.808554 3.719784 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 -0.129997 2.021504 0.525273 2 6 0 0.762316 0.998441 0.352586 3 6 0 0.489723 -0.335413 0.880792 4 6 0 -0.678389 -0.621325 1.546016 5 1 0 2.108693 2.172172 -0.901384 6 1 0 -0.886908 2.041397 1.301761 7 6 0 1.935124 1.173959 -0.498452 8 6 0 1.428338 -1.401772 0.541450 9 1 0 -0.909682 -1.627972 1.870710 10 6 0 2.515921 -1.170382 -0.231225 11 6 0 2.778255 0.149674 -0.767092 12 1 0 1.215863 -2.393756 0.939005 13 1 0 3.220277 -1.965370 -0.476627 14 1 0 3.661095 0.280151 -1.389116 15 8 0 -1.766993 1.132232 -0.448652 16 16 0 -2.065234 -0.279719 -0.289507 17 8 0 -1.816598 -1.381837 -1.159380 18 1 0 -1.245246 0.128404 2.085515 19 1 0 -0.059371 2.949200 -0.029575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575318 0.8108540 0.6890053 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 341.0715045790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\ENDO PM6-3.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) = -0.540826250926E-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=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.92D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.76D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.33D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 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 -1.08153 -1.01589 -0.98975 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74642 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56413 -0.54224 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51030 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37824 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00814 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10418 0.14094 0.14312 0.15868 Alpha virt. eigenvalues -- 0.16930 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28455 0.29398 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.101209 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142132 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808355 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.529740 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856494 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848905 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.079183 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.243068 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.826402 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.058249 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.209125 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838218 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 0.857461 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846395 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645439 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808452 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621916 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826680 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852577 Mulliken charges: 1 1 C -0.101209 2 C -0.142132 3 C 0.191645 4 C -0.529740 5 H 0.143506 6 H 0.151095 7 C -0.079183 8 C -0.243068 9 H 0.173598 10 C -0.058249 11 C -0.209125 12 H 0.161782 13 H 0.142539 14 H 0.153605 15 O -0.645439 16 S 1.191548 17 O -0.621916 18 H 0.173320 19 H 0.147423 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.197309 2 C -0.142132 3 C 0.191645 4 C -0.182823 7 C 0.064323 8 C -0.081286 10 C 0.084290 11 C -0.055520 15 O -0.645439 16 S 1.191548 17 O -0.621916 APT charges: 1 1 C 0.036052 2 C -0.389767 3 C 0.422022 4 C -0.820397 5 H 0.161244 6 H 0.133596 7 C 0.002502 8 C -0.377394 9 H 0.226135 10 C 0.092347 11 C -0.389067 12 H 0.181022 13 H 0.172851 14 H 0.194637 15 O -0.519026 16 S 1.084139 17 O -0.584930 18 H 0.186399 19 H 0.187625 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.357273 2 C -0.389767 3 C 0.422022 4 C -0.407863 7 C 0.163746 8 C -0.196372 10 C 0.265198 11 C -0.194430 15 O -0.519026 16 S 1.084139 17 O -0.584930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4320 Y= 1.3994 Z= 2.4962 Tot= 2.8941 N-N= 3.410715045790D+02 E-N=-6.107230561968D+02 KE=-3.438873847416D+01 Exact polarizability: 132.281 -0.510 127.137 -18.874 -2.740 60.020 Approx polarizability: 99.504 -5.263 124.257 -19.006 1.588 50.937 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 --- -334.5253 -1.2470 -0.5284 -0.0129 0.7747 1.0939 Low frequencies --- 1.7934 63.4914 84.1780 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2471798 16.0714125 44.7019827 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 -- -334.5253 63.4914 84.1780 Red. masses -- 7.0731 7.4442 5.2903 Frc consts -- 0.4664 0.0177 0.0221 IR Inten -- 32.7709 1.6149 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 2 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 3 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 4 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 5 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 6 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 7 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 8 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 9 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 10 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 11 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 12 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 13 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 14 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 15 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 16 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 17 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 18 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 19 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 4 5 6 A A A Frequencies -- 115.2595 176.8625 224.0910 Red. masses -- 6.5543 8.9191 4.8700 Frc consts -- 0.0513 0.1644 0.1441 IR Inten -- 2.6441 1.3523 19.3067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 2 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 3 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 4 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 5 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.16 6 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 7 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 8 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.04 -0.06 -0.03 9 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 10 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 11 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 12 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 13 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 14 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 15 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 16 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 17 8 -0.21 -0.10 0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 18 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 19 1 -0.06 0.00 0.23 0.01 0.03 -0.22 -0.27 -0.22 -0.34 7 8 9 A A A Frequencies -- 242.7602 295.1826 304.8253 Red. masses -- 3.9101 14.1778 9.0839 Frc consts -- 0.1358 0.7278 0.4973 IR Inten -- 0.1954 60.4931 70.7527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.09 -0.09 -0.02 -0.09 -0.04 -0.09 0.04 2 6 0.10 0.02 0.11 -0.01 0.01 -0.04 0.06 -0.02 -0.03 3 6 0.09 0.02 0.09 0.04 0.04 0.02 0.04 0.02 0.04 4 6 -0.04 -0.04 -0.13 0.03 0.01 -0.03 0.08 0.18 0.16 5 1 0.27 0.09 0.36 0.15 0.01 0.15 -0.04 0.00 -0.11 6 1 -0.07 -0.01 -0.14 0.09 0.07 0.09 0.18 -0.11 0.26 7 6 0.14 0.04 0.16 0.05 -0.01 0.05 0.01 0.01 -0.07 8 6 0.15 0.05 0.16 0.02 0.00 0.04 -0.01 0.01 -0.05 9 1 -0.05 -0.07 -0.24 0.01 0.00 -0.07 0.02 0.27 0.36 10 6 -0.03 -0.03 -0.12 -0.04 -0.06 -0.06 0.01 0.03 -0.02 11 6 -0.04 -0.04 -0.13 0.02 -0.04 0.03 0.07 0.04 0.02 12 1 0.28 0.10 0.37 0.02 0.03 0.10 -0.06 -0.02 -0.14 13 1 -0.12 -0.07 -0.25 -0.12 -0.09 -0.15 -0.03 0.01 -0.07 14 1 -0.14 -0.07 -0.27 0.07 -0.02 0.11 0.12 0.04 0.09 15 8 -0.08 0.01 -0.03 -0.27 0.22 0.48 0.34 -0.09 0.25 16 16 -0.12 0.01 -0.01 0.21 0.09 -0.32 -0.31 -0.01 -0.18 17 8 0.06 0.01 0.03 -0.15 -0.34 0.22 0.12 -0.06 0.02 18 1 -0.07 -0.08 -0.11 -0.10 0.00 -0.15 0.05 0.33 -0.09 19 1 -0.04 -0.09 -0.18 -0.20 -0.09 -0.21 -0.22 -0.11 -0.02 10 11 12 A A A Frequencies -- 348.8101 420.3229 434.7764 Red. masses -- 2.7530 2.6375 2.5785 Frc consts -- 0.1974 0.2745 0.2872 IR Inten -- 15.3689 2.7194 9.3395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 2 6 0.05 -0.01 -0.03 -0.01 0.13 -0.09 0.09 0.11 0.12 3 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 4 6 -0.02 0.24 -0.05 0.11 -0.11 -0.05 0.08 -0.02 0.02 5 1 0.06 0.01 0.01 0.10 -0.07 -0.17 0.07 -0.03 -0.02 6 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 7 6 0.05 0.01 -0.01 0.03 -0.01 -0.09 0.06 0.01 0.05 8 6 0.03 -0.03 0.01 -0.03 0.06 0.06 -0.10 -0.02 -0.13 9 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 10 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 11 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 12 1 0.03 -0.01 0.04 -0.12 0.10 0.12 -0.26 -0.04 -0.27 13 1 0.02 -0.02 -0.02 -0.22 -0.19 -0.15 0.26 0.05 0.46 14 1 0.02 -0.04 -0.02 0.16 -0.09 0.26 -0.29 -0.19 -0.41 15 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 16 16 0.03 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 17 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.12 0.43 -0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 19 1 -0.29 -0.05 0.35 -0.32 0.10 0.21 -0.21 -0.04 -0.08 13 14 15 A A A Frequencies -- 448.1040 490.1426 558.0371 Red. masses -- 2.8210 4.8945 6.7865 Frc consts -- 0.3337 0.6928 1.2451 IR Inten -- 6.1221 0.6741 1.6904 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 0.12 -0.10 -0.07 2 6 0.11 0.01 0.19 -0.15 0.10 0.08 0.15 -0.04 -0.07 3 6 0.12 0.03 0.21 0.16 -0.04 -0.11 0.14 -0.07 -0.05 4 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 0.14 -0.03 -0.10 5 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 0.01 0.31 -0.13 6 1 0.08 0.11 0.02 -0.14 0.40 -0.09 0.13 -0.12 -0.07 7 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 0.02 0.34 -0.11 8 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 -0.11 -0.30 0.15 9 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 0.11 -0.03 -0.13 10 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 -0.24 0.08 0.14 11 6 0.07 0.04 0.07 -0.16 -0.05 0.14 -0.22 0.12 0.12 12 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 -0.13 -0.30 0.09 13 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 -0.10 0.23 0.00 14 1 0.09 0.07 0.10 -0.16 0.12 0.15 -0.17 -0.14 0.13 15 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 0.01 16 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 17 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 18 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 0.14 -0.03 -0.10 19 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 0.07 -0.11 -0.10 16 17 18 A A A Frequencies -- 703.0487 711.1429 747.8855 Red. masses -- 1.1953 2.2524 1.1282 Frc consts -- 0.3481 0.6711 0.3718 IR Inten -- 23.6618 0.2066 5.8752 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 2 6 -0.04 -0.02 -0.05 -0.12 -0.05 -0.17 0.03 0.02 0.04 3 6 0.02 0.01 0.04 0.12 0.04 0.20 -0.03 -0.01 -0.05 4 6 0.00 0.01 0.00 -0.02 -0.01 -0.06 -0.01 -0.05 -0.03 5 1 0.17 0.08 0.27 0.13 0.06 0.21 -0.06 -0.03 -0.11 6 1 0.46 0.23 0.45 -0.09 -0.11 -0.08 0.12 0.07 0.12 7 6 -0.01 0.00 0.01 0.02 0.01 0.03 0.01 0.01 0.01 8 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.01 9 1 -0.06 -0.02 -0.11 0.10 0.02 0.10 0.35 0.08 0.59 10 6 0.01 0.00 0.01 0.04 0.01 0.05 0.00 0.00 0.01 11 6 -0.03 -0.01 -0.02 -0.02 -0.01 -0.04 0.01 0.00 0.01 12 1 0.01 0.00 0.00 -0.32 -0.15 -0.53 -0.05 -0.02 -0.07 13 1 0.10 0.04 0.13 -0.04 -0.02 -0.08 -0.06 -0.03 -0.09 14 1 0.05 0.04 0.10 -0.12 -0.04 -0.18 -0.06 -0.03 -0.10 15 8 -0.02 0.00 -0.03 0.01 -0.01 0.01 -0.01 0.01 -0.01 16 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 17 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 18 1 0.03 -0.01 0.06 -0.28 -0.02 -0.30 -0.35 0.04 -0.49 19 1 -0.36 -0.21 -0.41 0.18 0.17 0.29 -0.15 -0.09 -0.18 19 20 21 A A A Frequencies -- 812.6015 821.9360 853.9527 Red. masses -- 1.2640 5.8107 2.9220 Frc consts -- 0.4917 2.3129 1.2555 IR Inten -- 41.4224 3.1877 32.9830 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.11 -0.11 -0.05 0.07 -0.13 0.01 2 6 -0.02 -0.01 -0.05 0.10 -0.03 -0.05 0.01 -0.14 0.01 3 6 -0.03 -0.01 -0.05 -0.10 0.05 0.06 0.06 0.10 -0.07 4 6 0.00 0.00 0.03 -0.14 0.00 0.09 0.10 0.07 -0.07 5 1 -0.17 -0.07 -0.26 0.10 0.16 -0.13 -0.15 -0.03 0.18 6 1 0.16 0.05 0.15 0.12 -0.29 -0.03 0.12 0.15 0.03 7 6 0.04 0.02 0.05 -0.02 0.23 -0.06 -0.10 -0.08 0.08 8 6 0.03 0.01 0.05 0.10 0.17 -0.12 -0.05 0.16 0.00 9 1 -0.11 -0.02 -0.13 -0.04 -0.05 0.02 0.55 -0.02 0.03 10 6 0.03 0.01 0.04 0.22 -0.26 -0.08 -0.03 0.03 0.01 11 6 0.03 0.01 0.05 -0.28 -0.04 0.20 -0.06 -0.01 0.03 12 1 -0.13 -0.05 -0.20 -0.01 0.23 0.01 -0.17 0.18 0.00 13 1 -0.27 -0.12 -0.43 0.28 -0.15 -0.11 -0.10 -0.05 0.08 14 1 -0.33 -0.13 -0.48 -0.26 0.07 0.19 -0.06 0.13 0.06 15 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 16 16 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.03 0.01 17 8 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 -0.08 -0.05 18 1 0.20 0.00 0.24 -0.30 -0.15 0.12 0.11 -0.12 0.17 19 1 -0.09 -0.02 -0.06 0.02 -0.05 0.05 0.52 -0.13 0.02 22 23 24 A A A Frequencies -- 893.9885 898.2137 948.7148 Red. masses -- 2.9293 1.9503 1.5131 Frc consts -- 1.3794 0.9270 0.8024 IR Inten -- 60.6957 42.3878 4.0196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.01 0.05 -0.01 -0.07 -0.04 0.09 2 6 0.04 0.06 0.05 -0.03 0.00 -0.05 -0.02 -0.01 0.00 3 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 -0.02 0.02 0.00 4 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 -0.04 0.09 0.02 5 1 0.31 0.11 0.19 -0.23 -0.10 -0.41 0.16 0.09 0.12 6 1 -0.01 0.10 0.04 0.10 0.00 0.10 -0.22 0.48 -0.12 7 6 0.02 0.05 -0.11 0.06 0.03 0.06 0.03 0.04 -0.08 8 6 0.07 -0.05 0.08 -0.04 -0.08 -0.09 0.01 -0.08 -0.02 9 1 -0.03 0.02 0.31 0.09 -0.01 0.10 0.28 -0.07 -0.16 10 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 0.04 -0.02 0.02 11 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 0.05 0.02 0.00 12 1 -0.19 -0.19 -0.41 0.35 0.06 0.46 0.10 -0.03 0.11 13 1 -0.02 -0.02 -0.17 0.26 0.12 0.30 -0.03 -0.02 -0.17 14 1 0.26 0.00 0.33 -0.15 -0.08 -0.26 -0.04 -0.12 -0.15 15 8 0.01 0.21 -0.02 0.01 0.12 -0.02 0.00 -0.01 0.00 16 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 17 8 0.02 -0.13 -0.09 0.01 -0.07 -0.05 0.00 0.00 0.00 18 1 0.20 0.02 0.25 -0.10 -0.07 0.03 -0.34 -0.27 0.13 19 1 0.08 0.16 0.16 0.01 0.13 0.15 0.32 -0.21 -0.22 25 26 27 A A A Frequencies -- 959.0007 962.0354 985.2742 Red. masses -- 1.5532 1.5213 1.6856 Frc consts -- 0.8416 0.8295 0.9641 IR Inten -- 3.9265 2.9257 2.9966 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 2 6 0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 3 6 -0.03 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 -0.03 0.12 0.02 0.00 0.02 0.01 -0.01 0.01 0.00 5 1 -0.23 -0.09 -0.17 0.25 0.10 0.49 0.16 0.07 0.25 6 1 0.14 -0.24 0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 7 6 0.00 -0.03 0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 8 6 0.05 -0.09 0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 9 1 0.39 -0.10 -0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 10 6 0.00 0.01 -0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 11 6 -0.02 0.01 -0.06 0.03 0.02 0.05 0.07 0.03 0.11 12 1 -0.06 -0.16 -0.21 0.22 0.03 0.27 -0.21 -0.10 -0.34 13 1 0.13 0.11 -0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 14 1 0.14 0.19 0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 15 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.37 -0.34 0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 19 1 -0.19 0.11 0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 28 29 30 A A A Frequencies -- 1037.4649 1054.8127 1106.1974 Red. masses -- 1.3557 1.2914 1.7957 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2080 6.1875 5.2054 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.09 -0.03 -0.08 -0.01 -0.01 0.01 2 6 0.00 0.00 0.00 0.02 0.01 0.04 0.02 0.02 -0.02 3 6 -0.03 -0.01 -0.04 0.00 0.00 -0.01 0.01 -0.04 0.00 4 6 0.09 0.01 0.08 0.01 -0.01 0.02 0.00 0.02 0.01 5 1 -0.02 -0.01 0.00 0.04 0.02 0.02 0.46 -0.25 -0.25 6 1 -0.02 -0.01 -0.03 0.50 0.29 0.47 -0.02 0.05 0.00 7 6 0.00 -0.01 0.01 0.01 0.01 -0.01 0.01 -0.06 0.01 8 6 0.01 0.02 0.01 0.00 0.00 0.00 0.03 0.05 -0.03 9 1 -0.39 -0.06 -0.52 -0.08 0.00 -0.05 0.05 -0.02 -0.04 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 11 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 -0.11 0.09 12 1 -0.07 0.00 -0.07 0.00 0.00 0.01 0.50 -0.15 -0.30 13 1 0.00 -0.01 0.04 0.00 0.00 0.00 0.07 0.27 -0.12 14 1 -0.01 0.01 -0.01 0.01 -0.04 -0.01 -0.03 -0.32 0.11 15 8 0.02 0.07 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 16 16 0.00 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 17 8 0.01 -0.04 -0.03 -0.01 0.04 0.03 0.00 0.00 0.00 18 1 -0.46 0.05 -0.56 -0.05 0.01 -0.08 -0.05 -0.03 0.00 19 1 -0.01 -0.03 -0.03 0.43 0.23 0.41 0.05 -0.02 -0.02 31 32 33 A A A Frequencies -- 1167.2151 1185.6799 1194.5052 Red. masses -- 1.3589 13.4773 1.0618 Frc consts -- 1.0908 11.1632 0.8926 IR Inten -- 6.2792 185.5180 2.8470 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 0.01 0.00 -0.01 2 6 0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 -0.03 0.02 3 6 -0.02 0.08 0.00 -0.01 0.01 0.01 -0.01 0.04 0.00 4 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 5 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 -0.25 0.09 0.15 6 1 -0.02 0.05 -0.02 0.21 0.15 0.18 0.01 -0.04 0.00 7 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 -0.01 0.00 8 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 0.02 0.00 -0.01 9 1 -0.18 0.03 0.09 0.01 0.03 0.13 -0.02 0.01 0.01 10 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 12 1 -0.28 0.06 0.16 -0.05 0.03 0.07 -0.24 0.12 0.12 13 1 0.31 0.38 -0.31 0.06 0.08 -0.05 0.34 0.41 -0.34 14 1 -0.13 0.54 -0.07 -0.07 0.31 -0.04 0.14 -0.62 0.08 15 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 16 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 0.01 0.00 17 8 0.00 0.02 0.01 0.10 -0.44 -0.35 0.00 -0.01 -0.01 18 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 0.03 0.03 -0.02 19 1 0.16 -0.09 -0.07 0.17 0.01 0.11 -0.03 0.01 0.01 34 35 36 A A A Frequencies -- 1272.7800 1307.3369 1322.7281 Red. masses -- 1.3230 1.1621 1.1882 Frc consts -- 1.2627 1.1702 1.2248 IR Inten -- 1.4713 20.4089 25.6728 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 0.00 -0.01 0.02 -0.02 0.00 2 6 -0.06 -0.05 0.06 -0.03 -0.04 0.03 0.04 -0.03 -0.02 3 6 0.04 -0.10 0.00 -0.04 -0.02 0.03 0.03 -0.06 -0.01 4 6 0.01 0.03 -0.01 -0.02 0.00 0.01 0.02 0.01 -0.01 5 1 0.54 -0.19 -0.31 0.08 0.00 -0.05 -0.20 0.07 0.11 6 1 0.01 -0.08 0.01 -0.03 0.14 -0.03 -0.12 0.58 -0.16 7 6 0.00 0.03 -0.01 0.04 0.02 -0.03 0.03 -0.01 -0.02 8 6 0.01 0.03 -0.01 -0.03 0.03 0.01 -0.01 0.04 0.00 9 1 0.07 0.00 -0.02 0.52 -0.24 -0.34 -0.14 0.08 0.10 10 6 0.01 0.03 -0.01 -0.01 -0.04 0.01 -0.01 0.02 0.00 11 6 0.01 0.02 -0.01 0.01 -0.01 -0.01 -0.01 -0.05 0.02 12 1 -0.57 0.27 0.30 0.07 -0.03 -0.04 -0.08 0.06 0.04 13 1 -0.05 -0.04 0.04 0.14 0.15 -0.13 0.05 0.10 -0.06 14 1 0.03 -0.08 0.00 -0.03 0.19 -0.03 -0.07 0.20 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 -0.11 0.05 0.30 0.44 -0.26 -0.13 -0.20 0.10 19 1 -0.10 0.05 0.03 -0.18 0.08 0.12 -0.47 0.22 0.32 37 38 39 A A A Frequencies -- 1359.2694 1382.5661 1446.7175 Red. masses -- 1.8931 1.9373 6.5322 Frc consts -- 2.0608 2.1818 8.0552 IR Inten -- 5.7083 11.0203 22.7452 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 2 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 3 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 4 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 5 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 6 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 7 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 8 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.17 -0.18 -0.06 9 1 0.14 -0.11 -0.10 0.24 -0.15 -0.15 -0.23 0.12 0.10 10 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 11 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 12 1 -0.20 0.04 0.12 -0.42 0.20 0.22 -0.05 -0.02 0.04 13 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 14 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 19 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 40 41 42 A A A Frequencies -- 1575.0473 1650.0259 1661.7388 Red. masses -- 8.4093 9.6649 9.8382 Frc consts -- 12.2913 15.5035 16.0062 IR Inten -- 116.2794 76.3010 9.7963 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 2 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.18 0.04 3 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 -0.08 -0.02 0.04 4 6 0.21 0.10 -0.20 -0.32 -0.07 0.20 0.08 0.01 -0.05 5 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 6 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 7 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 8 6 0.16 0.00 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 9 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 10 6 -0.09 -0.02 0.06 -0.14 -0.04 0.10 0.31 0.18 -0.25 11 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 12 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 13 1 -0.08 -0.02 0.05 -0.01 0.11 -0.02 0.18 -0.03 -0.11 14 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 15 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 16 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 19 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 43 44 45 A A A Frequencies -- 1735.5231 2708.0631 2717.0602 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0518 4.7360 4.7624 IR Inten -- 37.2359 39.7725 50.7911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 2 6 0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.02 0.01 -0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 5 1 0.10 0.13 -0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 6 1 -0.01 0.01 -0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 7 6 -0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 10 6 -0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 0.18 -0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 13 1 0.02 0.26 -0.08 0.00 0.00 0.00 -0.01 0.02 0.00 14 1 0.08 0.22 -0.12 0.01 0.00 -0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.01 0.01 0.00 0.01 0.00 -0.44 0.52 0.42 19 1 0.01 0.02 -0.01 0.01 0.53 -0.29 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2761 2747.3633 2756.1498 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.7961 53.2525 80.7220 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 -0.01 5 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 6 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 7 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 8 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 9 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 10 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 11 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 12 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 13 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 14 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 19 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 49 50 51 A A A Frequencies -- 2761.8143 2765.5258 2775.8869 Red. masses -- 1.0582 1.0733 1.0533 Frc consts -- 4.7554 4.8362 4.7822 IR Inten -- 212.2234 203.2024 125.1622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 -0.01 0.01 -0.04 -0.02 0.04 5 1 0.01 0.07 -0.03 0.05 0.29 -0.12 -0.01 -0.08 0.03 6 1 0.38 -0.01 -0.40 -0.15 0.00 0.15 0.09 0.00 -0.10 7 6 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 8 6 0.00 0.01 -0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 9 1 -0.02 -0.08 0.03 0.05 0.21 -0.07 0.17 0.70 -0.23 10 6 -0.01 0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 11 6 -0.02 0.00 0.01 -0.05 0.00 0.03 0.01 0.00 -0.01 12 1 -0.04 -0.17 0.07 -0.05 -0.22 0.09 0.03 0.15 -0.06 13 1 0.14 -0.16 -0.05 0.21 -0.23 -0.07 -0.08 0.09 0.03 14 1 0.23 0.03 -0.16 0.59 0.08 -0.41 -0.10 -0.01 0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.04 0.03 0.10 -0.13 -0.09 0.29 -0.39 -0.27 19 1 -0.04 -0.61 0.36 0.02 0.25 -0.15 -0.01 -0.15 0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.812432225.729002619.34288 X 0.99948 -0.01444 -0.02898 Y 0.01347 0.99935 -0.03333 Z 0.02944 0.03292 0.99902 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 0.03307 Rotational constants (GHZ): 1.65753 0.81085 0.68901 1 imaginary frequencies ignored. Zero-point vibrational energy 346560.5 (Joules/Mol) 82.82994 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.35 121.11 165.83 254.47 322.42 (Kelvin) 349.28 424.70 438.58 501.86 604.75 625.55 644.72 705.20 802.89 1011.53 1023.17 1076.04 1169.15 1182.58 1228.65 1286.25 1292.33 1364.99 1379.79 1384.15 1417.59 1492.68 1517.64 1591.57 1679.36 1705.93 1718.62 1831.24 1880.96 1903.11 1955.68 1989.20 2081.50 2266.14 2374.02 2390.87 2497.03 3896.29 3909.24 3948.40 3952.84 3965.48 3973.63 3978.97 3993.88 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095971 Sum of electronic and zero-point Energies= 0.126590 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090562 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.186 99.266 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.771 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.791 Vibration 3 0.608 1.937 3.178 Vibration 4 0.628 1.871 2.361 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 1.390 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 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 0.718953D-44 -44.143300 -101.643703 Total V=0 0.372731D+17 16.571395 38.157048 Vib (Bot) 0.931175D-58 -58.030969 -133.621244 Vib (Bot) 1 0.325110D+01 0.512030 1.178992 Vib (Bot) 2 0.244490D+01 0.388262 0.894005 Vib (Bot) 3 0.177493D+01 0.249181 0.573761 Vib (Bot) 4 0.113685D+01 0.055704 0.128263 Vib (Bot) 5 0.881168D+00 -0.054941 -0.126507 Vib (Bot) 6 0.806693D+00 -0.093291 -0.214812 Vib (Bot) 7 0.646004D+00 -0.189765 -0.436949 Vib (Bot) 8 0.622183D+00 -0.206082 -0.474521 Vib (Bot) 9 0.529348D+00 -0.276259 -0.636109 Vib (Bot) 10 0.417646D+00 -0.379192 -0.873122 Vib (Bot) 11 0.399257D+00 -0.398747 -0.918149 Vib (Bot) 12 0.383284D+00 -0.416480 -0.958980 Vib (Bot) 13 0.338239D+00 -0.470776 -1.084002 Vib (Bot) 14 0.279049D+00 -0.554320 -1.276370 Vib (V=0) 0.482754D+03 2.683726 6.179507 Vib (V=0) 1 0.378932D+01 0.578561 1.332187 Vib (V=0) 2 0.299551D+01 0.476470 1.097113 Vib (V=0) 3 0.234401D+01 0.369960 0.851864 Vib (V=0) 4 0.174195D+01 0.241035 0.555003 Vib (V=0) 5 0.151314D+01 0.179880 0.414188 Vib (V=0) 6 0.144908D+01 0.161093 0.370929 Vib (V=0) 7 0.131690D+01 0.119552 0.275279 Vib (V=0) 8 0.129819D+01 0.113339 0.260973 Vib (V=0) 9 0.122815D+01 0.089253 0.205513 Vib (V=0) 10 0.115148D+01 0.061257 0.141049 Vib (V=0) 11 0.113985D+01 0.056847 0.130896 Vib (V=0) 12 0.113001D+01 0.053080 0.122222 Vib (V=0) 13 0.110366D+01 0.042835 0.098632 Vib (V=0) 14 0.107260D+01 0.030437 0.070083 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901894D+06 5.955155 13.712252 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090425 0.000005729 0.000031594 2 6 -0.000052299 -0.000041104 -0.000006463 3 6 -0.000020894 0.000008641 0.000026219 4 6 0.000031116 0.000013765 0.000007731 5 1 -0.000000269 -0.000000124 -0.000000495 6 1 -0.000007667 -0.000001381 -0.000011922 7 6 0.000013551 0.000004956 -0.000014601 8 6 0.000010316 0.000001922 -0.000005464 9 1 0.000000946 0.000002589 0.000006531 10 6 -0.000005909 0.000009375 0.000007316 11 6 -0.000004676 -0.000014653 -0.000000741 12 1 -0.000000641 0.000000502 -0.000001255 13 1 0.000000007 0.000000194 -0.000000163 14 1 0.000000627 -0.000000224 0.000000156 15 8 -0.000019724 0.000058286 -0.000014025 16 16 -0.000009203 -0.000057505 -0.000022006 17 8 -0.000000408 0.000001192 -0.000002488 18 1 -0.000004458 -0.000003399 -0.000000261 19 1 -0.000020839 0.000011240 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090425 RMS 0.000021267 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062078 RMS 0.000018265 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 --- -0.03935 0.00559 0.00704 0.00855 0.01075 Eigenvalues --- 0.01452 0.01750 0.01965 0.02274 0.02312 Eigenvalues --- 0.02665 0.02764 0.02890 0.03060 0.03300 Eigenvalues --- 0.03447 0.06442 0.07432 0.08136 0.08681 Eigenvalues --- 0.09755 0.10322 0.10870 0.10939 0.11147 Eigenvalues --- 0.11329 0.13958 0.14789 0.14970 0.16478 Eigenvalues --- 0.19694 0.24027 0.26148 0.26251 0.26428 Eigenvalues --- 0.26929 0.27281 0.27437 0.28033 0.28420 Eigenvalues --- 0.31175 0.40349 0.41843 0.44148 0.46898 Eigenvalues --- 0.49349 0.60790 0.64170 0.67697 0.70871 Eigenvalues --- 0.89981 Eigenvectors required to have negative eigenvalues: R3 D18 D1 D2 D20 1 0.70865 0.30531 -0.29614 -0.25691 0.23910 R12 R19 A29 R7 D19 1 0.17514 -0.14880 0.13250 -0.12623 -0.11695 Angle between quadratic step and forces= 92.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045423 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58603 0.00004 0.00000 -0.00005 -0.00005 2.58598 R2 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R3 3.97251 -0.00003 0.00000 0.00161 0.00161 3.97412 R4 2.04708 0.00001 0.00000 0.00003 0.00003 2.04710 R5 2.75957 -0.00004 0.00000 0.00007 0.00007 2.75963 R6 2.75832 -0.00001 0.00000 0.00003 0.00003 2.75835 R7 2.59709 0.00001 0.00000 -0.00008 -0.00008 2.59701 R8 2.76008 -0.00001 0.00000 0.00003 0.00003 2.76011 R9 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 R10 2.04796 0.00000 0.00000 -0.00002 -0.00002 2.04794 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 4.08158 -0.00001 0.00000 -0.00005 -0.00005 4.08153 R13 2.55791 0.00001 0.00000 -0.00001 -0.00001 2.55789 R14 2.55875 0.00001 0.00000 -0.00002 -0.00002 2.55873 R15 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R16 2.73751 -0.00001 0.00000 0.00002 0.00002 2.73753 R17 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R18 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R19 2.74361 0.00006 0.00000 -0.00006 -0.00006 2.74355 R20 2.69454 0.00000 0.00000 -0.00003 -0.00003 2.69451 A1 2.16413 0.00000 0.00000 0.00002 0.00002 2.16416 A2 1.70424 -0.00006 0.00000 0.00004 0.00004 1.70428 A3 2.13304 0.00000 0.00000 -0.00012 -0.00012 2.13293 A4 1.97850 0.00000 0.00000 0.00009 0.00009 1.97860 A5 1.74746 0.00006 0.00000 0.00073 0.00073 1.74819 A6 2.11239 -0.00004 0.00000 0.00005 0.00005 2.11244 A7 2.10319 0.00003 0.00000 -0.00001 -0.00001 2.10318 A8 2.06090 0.00001 0.00000 -0.00003 -0.00003 2.06087 A9 2.12206 -0.00003 0.00000 0.00001 0.00001 2.12208 A10 2.05204 0.00001 0.00000 0.00001 0.00001 2.05205 A11 2.10224 0.00002 0.00000 0.00000 0.00000 2.10224 A12 2.11783 0.00000 0.00000 0.00003 0.00003 2.11786 A13 2.14316 0.00000 0.00000 0.00003 0.00003 2.14319 A14 1.96294 0.00000 0.00000 0.00006 0.00006 1.96300 A15 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A16 2.12375 -0.00001 0.00000 0.00002 0.00002 2.12377 A17 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A18 2.12233 -0.00001 0.00000 0.00000 0.00000 2.12233 A19 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A20 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A21 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A22 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A23 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A24 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A25 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A26 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A27 2.11833 -0.00005 0.00000 -0.00016 -0.00016 2.11817 A28 1.98694 -0.00004 0.00000 0.00004 0.00004 1.98698 A29 2.27706 0.00000 0.00000 0.00008 0.00008 2.27715 D1 0.37628 0.00002 0.00000 -0.00038 -0.00038 0.37590 D2 -2.89189 0.00001 0.00000 -0.00034 -0.00034 -2.89224 D3 -1.03610 0.00005 0.00000 0.00049 0.00049 -1.03562 D4 1.97890 0.00004 0.00000 0.00053 0.00053 1.97943 D5 -2.90549 0.00002 0.00000 -0.00039 -0.00039 -2.90588 D6 0.10952 0.00001 0.00000 -0.00036 -0.00036 0.10917 D7 0.69759 0.00000 0.00000 -0.00031 -0.00031 0.69728 D8 2.87531 -0.00001 0.00000 -0.00022 -0.00022 2.87509 D9 0.02211 0.00001 0.00000 -0.00057 -0.00057 0.02154 D10 3.03879 0.00000 0.00000 -0.00034 -0.00034 3.03844 D11 -2.99588 0.00001 0.00000 -0.00061 -0.00061 -2.99649 D12 0.02080 0.00001 0.00000 -0.00038 -0.00038 0.02041 D13 0.09922 0.00001 0.00000 0.00024 0.00024 0.09946 D14 -3.05312 0.00001 0.00000 0.00028 0.00028 -3.05284 D15 3.11789 -0.00001 0.00000 0.00028 0.00028 3.11818 D16 -0.03445 -0.00001 0.00000 0.00032 0.00032 -0.03413 D17 3.06037 -0.00001 0.00000 0.00015 0.00015 3.06052 D18 -0.47176 -0.00001 0.00000 0.00056 0.00056 -0.47120 D19 0.04724 0.00000 0.00000 -0.00008 -0.00008 0.04716 D20 2.79829 0.00000 0.00000 0.00033 0.00033 2.79862 D21 0.00285 0.00000 0.00000 0.00021 0.00021 0.00306 D22 -3.14017 0.00000 0.00000 0.00017 0.00017 -3.14000 D23 3.02101 -0.00001 0.00000 0.00044 0.00044 3.02145 D24 -0.12200 -0.00001 0.00000 0.00040 0.00040 -0.12161 D25 0.02343 0.00000 0.00000 -0.00007 -0.00007 0.02336 D26 -3.12586 0.00000 0.00000 -0.00006 -0.00006 -3.12592 D27 -3.12939 0.00000 0.00000 -0.00003 -0.00003 -3.12942 D28 0.00451 0.00000 0.00000 -0.00002 -0.00002 0.00449 D29 -0.01476 0.00000 0.00000 0.00004 0.00004 -0.01472 D30 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D31 3.12832 -0.00001 0.00000 0.00008 0.00008 3.12840 D32 -0.00784 0.00000 0.00000 0.00004 0.00004 -0.00780 D33 0.00166 0.00000 0.00000 -0.00011 -0.00011 0.00155 D34 -3.13254 0.00000 0.00000 -0.00012 -0.00012 -3.13267 D35 3.13802 0.00000 0.00000 -0.00008 -0.00008 3.13795 D36 0.00382 0.00000 0.00000 -0.00009 -0.00009 0.00373 D37 -1.78167 0.00000 0.00000 0.00012 0.00012 -1.78155 D38 -2.34470 0.00000 0.00000 0.00018 0.00018 -2.34452 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001369 0.001800 YES RMS Displacement 0.000454 0.001200 YES Predicted change in Energy= 1.103094D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3685 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0845 -DE/DX = 0.0 ! ! R3 R(1,15) 2.1022 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0833 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4596 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3743 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0827 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0837 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,15) 2.1599 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3536 -DE/DX = 0.0 ! ! R14 R(8,10) 1.354 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0896 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4486 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0901 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0878 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4519 -DE/DX = 0.0001 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.9957 -DE/DX = 0.0 ! ! A2 A(2,1,15) 97.6458 -DE/DX = -0.0001 ! ! A3 A(2,1,19) 122.2143 -DE/DX = 0.0 ! ! A4 A(6,1,19) 113.3599 -DE/DX = 0.0 ! ! A5 A(15,1,19) 100.122 -DE/DX = 0.0001 ! ! A6 A(1,2,3) 121.031 -DE/DX = 0.0 ! ! A7 A(1,2,7) 120.5039 -DE/DX = 0.0 ! ! A8 A(3,2,7) 118.0808 -DE/DX = 0.0 ! ! A9 A(2,3,4) 121.5853 -DE/DX = 0.0 ! ! A10 A(2,3,8) 117.5731 -DE/DX = 0.0 ! ! A11 A(4,3,8) 120.4497 -DE/DX = 0.0 ! ! A12 A(3,4,9) 121.3425 -DE/DX = 0.0 ! ! A13 A(3,4,18) 122.7938 -DE/DX = 0.0 ! ! A14 A(9,4,18) 112.4684 -DE/DX = 0.0 ! ! A15 A(2,7,5) 116.9649 -DE/DX = 0.0 ! ! A16 A(2,7,11) 121.682 -DE/DX = 0.0 ! ! A17 A(5,7,11) 121.3502 -DE/DX = 0.0 ! ! A18 A(3,8,10) 121.6003 -DE/DX = 0.0 ! ! A19 A(3,8,12) 117.0393 -DE/DX = 0.0 ! ! A20 A(10,8,12) 121.3604 -DE/DX = 0.0 ! ! A21 A(8,10,11) 120.8151 -DE/DX = 0.0 ! ! A22 A(8,10,13) 121.5216 -DE/DX = 0.0 ! ! A23 A(11,10,13) 117.6626 -DE/DX = 0.0 ! ! A24 A(7,11,10) 120.2214 -DE/DX = 0.0 ! ! A25 A(7,11,14) 121.8864 -DE/DX = 0.0 ! ! A26 A(10,11,14) 117.8907 -DE/DX = 0.0 ! ! A27 A(1,15,16) 121.3712 -DE/DX = 0.0 ! ! A28 A(6,15,16) 113.843 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.4662 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 21.5595 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -165.6933 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -59.3644 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 113.3828 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -166.4721 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) 6.2751 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) 39.9692 -DE/DX = 0.0 ! ! D8 D(19,1,15,16) 164.743 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.2667 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 174.1098 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -171.6514 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 1.1916 -DE/DX = 0.0 ! ! D13 D(1,2,7,5) 5.6851 -DE/DX = 0.0 ! ! D14 D(1,2,7,11) -174.9311 -DE/DX = 0.0 ! ! D15 D(3,2,7,5) 178.6422 -DE/DX = 0.0 ! ! D16 D(3,2,7,11) -1.9741 -DE/DX = 0.0 ! ! D17 D(2,3,4,9) 175.3462 -DE/DX = 0.0 ! ! D18 D(2,3,4,18) -27.0297 -DE/DX = 0.0 ! ! D19 D(8,3,4,9) 2.7064 -DE/DX = 0.0 ! ! D20 D(8,3,4,18) 160.3304 -DE/DX = 0.0 ! ! D21 D(2,3,8,10) 0.163 -DE/DX = 0.0 ! ! D22 D(2,3,8,12) -179.9186 -DE/DX = 0.0 ! ! D23 D(4,3,8,10) 173.0913 -DE/DX = 0.0 ! ! D24 D(4,3,8,12) -6.9903 -DE/DX = 0.0 ! ! D25 D(2,7,11,10) 1.3425 -DE/DX = 0.0 ! ! D26 D(2,7,11,14) -179.0984 -DE/DX = 0.0 ! ! D27 D(5,7,11,10) -179.3007 -DE/DX = 0.0 ! ! D28 D(5,7,11,14) 0.2584 -DE/DX = 0.0 ! ! D29 D(3,8,10,11) -0.8456 -DE/DX = 0.0 ! ! D30 D(3,8,10,13) 179.4657 -DE/DX = 0.0 ! ! D31 D(12,8,10,11) 179.2396 -DE/DX = 0.0 ! ! D32 D(12,8,10,13) -0.4491 -DE/DX = 0.0 ! ! D33 D(8,10,11,7) 0.0951 -DE/DX = 0.0 ! ! D34 D(8,10,11,14) -179.4814 -DE/DX = 0.0 ! ! D35 D(13,10,11,7) 179.7956 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 0.2191 -DE/DX = 0.0 ! ! D37 D(1,15,16,17) -102.0822 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 20:29:25 2017.