Entering Link 1 = C:\G09W\l1.exe PID= 9780. 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. 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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 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3 _ts_exo_ts_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- exercise3_ts_exo_ts_pm6 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.14583 -1.3529 1.49979 C -0.37169 0.00094 1.37202 C 0.64901 0.84793 0.70096 C 1.4582 0.16544 -0.34283 C 1.25926 -1.29553 -0.45948 C 0.679 -2.02322 0.5437 H 1.57722 2.77124 0.62347 H -0.68829 -1.94825 2.23376 H -1.0346 0.51934 2.07414 C 0.82885 2.12667 1.06136 C 2.32617 0.8051 -1.14125 H 1.70592 -1.78359 -1.32667 H 0.72109 -3.1094 0.55293 H 2.90721 0.30938 -1.90577 H 0.23431 2.62224 1.81527 H 2.51034 1.86919 -1.09275 S -1.5985 -0.04053 -0.45369 O -2.0873 1.29278 -0.59291 O -0.71955 -0.82381 -1.29722 Add virtual bond connecting atoms S17 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms O19 and C5 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3785 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4296 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4864 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.096 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.2 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4866 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3407 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4791 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3417 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3684 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0907 calculate D2E/DX2 analytically ! ! R13 R(5,19) 2.2 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.087 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0804 calculate D2E/DX2 analytically ! ! R16 R(10,15) 1.0805 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.081 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4269 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4483 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.5405 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.1619 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.7837 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.2724 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.2825 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 98.6141 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 115.7873 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 91.0892 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 101.7279 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.4132 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.9461 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 123.6149 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.8255 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.4421 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.732 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.6337 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.7182 calculate D2E/DX2 analytically ! ! A18 A(4,5,19) 86.5152 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 121.234 calculate D2E/DX2 analytically ! ! A20 A(6,5,19) 90.6747 calculate D2E/DX2 analytically ! ! A21 A(12,5,19) 99.2956 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 119.0507 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 119.024 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 121.4101 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.5729 calculate D2E/DX2 analytically ! ! A26 A(3,10,15) 123.4514 calculate D2E/DX2 analytically ! ! A27 A(7,10,15) 112.974 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.3771 calculate D2E/DX2 analytically ! ! A29 A(4,11,16) 123.5615 calculate D2E/DX2 analytically ! ! A30 A(14,11,16) 113.0594 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 104.7372 calculate D2E/DX2 analytically ! ! A32 A(2,17,19) 98.9225 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 131.0277 calculate D2E/DX2 analytically ! ! A34 A(5,19,17) 116.1068 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -27.6885 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 177.5095 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 68.4514 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 160.6345 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 5.8325 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) -103.2257 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 1.8511 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -170.0345 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 173.7264 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 1.8408 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 29.6386 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -148.5772 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -174.4605 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 7.3237 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) -70.8706 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) 110.9137 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) 171.1376 calculate D2E/DX2 analytically ! ! D18 D(1,2,17,19) -52.113 calculate D2E/DX2 analytically ! ! D19 D(3,2,17,18) -69.027 calculate D2E/DX2 analytically ! ! D20 D(3,2,17,19) 67.7224 calculate D2E/DX2 analytically ! ! D21 D(9,2,17,18) 47.6099 calculate D2E/DX2 analytically ! ! D22 D(9,2,17,19) -175.6407 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -7.2418 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) 172.9912 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 170.9207 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,11) -8.8464 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,7) 178.1043 calculate D2E/DX2 analytically ! ! D28 D(2,3,10,15) -2.4032 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,7) 0.0396 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,15) 179.5321 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -17.7573 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,12) 169.5441 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,19) 70.8871 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) 162.0166 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,12) -10.682 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,19) -109.339 calculate D2E/DX2 analytically ! ! D37 D(3,4,11,14) -179.4194 calculate D2E/DX2 analytically ! ! D38 D(3,4,11,16) 0.0226 calculate D2E/DX2 analytically ! ! D39 D(5,4,11,14) 0.8245 calculate D2E/DX2 analytically ! ! D40 D(5,4,11,16) -179.7335 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) 21.4034 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,13) -166.9116 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,1) -166.2258 calculate D2E/DX2 analytically ! ! D44 D(12,5,6,13) 5.4592 calculate D2E/DX2 analytically ! ! D45 D(19,5,6,1) -64.919 calculate D2E/DX2 analytically ! ! D46 D(19,5,6,13) 106.766 calculate D2E/DX2 analytically ! ! D47 D(4,5,19,17) -58.2414 calculate D2E/DX2 analytically ! ! D48 D(6,5,19,17) 63.4118 calculate D2E/DX2 analytically ! ! D49 D(12,5,19,17) -174.7583 calculate D2E/DX2 analytically ! ! D50 D(2,17,19,5) -6.2769 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,5) 112.2744 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 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 -0.145834 -1.352904 1.499794 2 6 0 -0.371688 0.000940 1.372016 3 6 0 0.649006 0.847927 0.700955 4 6 0 1.458195 0.165439 -0.342828 5 6 0 1.259256 -1.295531 -0.459476 6 6 0 0.678997 -2.023224 0.543702 7 1 0 1.577215 2.771238 0.623472 8 1 0 -0.688285 -1.948253 2.233762 9 1 0 -1.034597 0.519341 2.074140 10 6 0 0.828846 2.126672 1.061363 11 6 0 2.326172 0.805100 -1.141249 12 1 0 1.705921 -1.783589 -1.326668 13 1 0 0.721088 -3.109400 0.552933 14 1 0 2.907209 0.309378 -1.905774 15 1 0 0.234311 2.622241 1.815272 16 1 0 2.510339 1.869188 -1.092746 17 16 0 -1.598504 -0.040525 -0.453691 18 8 0 -2.087304 1.292779 -0.592909 19 8 0 -0.719550 -0.823811 -1.297215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378489 0.000000 3 C 2.472564 1.486447 0.000000 4 C 2.876375 2.513209 1.486627 0.000000 5 C 2.411702 2.774018 2.512651 1.479059 0.000000 6 C 1.429611 2.426372 2.875611 2.486630 1.368431 7 H 4.554710 3.468875 2.136984 2.781742 4.220484 8 H 1.089680 2.154575 3.457812 3.964074 3.387107 9 H 2.150599 1.095977 2.197299 3.490128 3.869720 10 C 3.640010 2.461001 1.340681 2.492843 3.769573 11 C 4.212233 3.773807 2.491673 1.341651 2.452708 12 H 3.406372 3.844984 3.486144 2.197275 1.090748 13 H 2.175633 3.396950 3.960750 3.474232 2.145861 14 H 4.866431 4.646526 3.490638 2.136155 2.717215 15 H 4.005723 2.726707 2.135852 3.491585 4.644774 16 H 4.915119 4.227468 2.779370 2.138257 3.461457 17 S 2.765627 2.200001 2.678405 3.065635 3.121196 18 O 3.892088 2.910862 3.059309 3.728807 4.232802 19 O 2.903851 2.815318 2.942845 2.575275 2.200000 6 7 8 9 10 6 C 0.000000 7 H 4.878527 0.000000 8 H 2.175174 5.477145 0.000000 9 H 3.426847 3.741262 2.496884 0.000000 10 C 4.184742 1.080403 4.503468 2.661137 0.000000 11 C 3.681258 2.746065 5.297037 4.659952 2.973220 12 H 2.147157 4.956416 4.293716 4.937552 4.664986 13 H 1.087030 5.943049 2.481891 4.308626 5.261802 14 H 4.050419 3.771833 5.929606 5.605500 4.052907 15 H 4.836836 1.801660 4.681424 2.469682 1.080481 16 H 4.602461 2.151701 5.989132 4.941440 2.744795 17 S 3.180078 4.376241 3.419112 2.649787 3.589451 18 O 4.465443 4.134504 4.522346 2.969773 3.454841 19 O 2.604515 4.678520 3.705826 3.642711 4.082373 11 12 13 14 15 11 C 0.000000 12 H 2.668408 0.000000 13 H 4.557396 2.502113 0.000000 14 H 1.080668 2.481727 4.744724 0.000000 15 H 4.052024 5.607919 5.889156 5.132241 0.000000 16 H 1.080996 3.747611 5.540399 1.803199 3.768814 17 S 4.073193 3.836611 3.976404 4.746833 3.949396 18 O 4.474067 4.938724 5.345952 5.256981 3.599542 19 O 3.457470 2.608630 3.274508 3.848096 4.740538 16 17 18 19 16 H 0.000000 17 S 4.575804 0.000000 18 O 4.660516 1.426887 0.000000 19 O 4.210253 1.448320 2.616630 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 -0.145834 -1.352904 1.499794 2 6 0 -0.371688 0.000940 1.372016 3 6 0 0.649006 0.847927 0.700955 4 6 0 1.458195 0.165439 -0.342828 5 6 0 1.259256 -1.295531 -0.459476 6 6 0 0.678997 -2.023224 0.543702 7 1 0 1.577215 2.771238 0.623472 8 1 0 -0.688285 -1.948253 2.233762 9 1 0 -1.034597 0.519341 2.074140 10 6 0 0.828846 2.126672 1.061363 11 6 0 2.326172 0.805100 -1.141249 12 1 0 1.705921 -1.783589 -1.326668 13 1 0 0.721088 -3.109400 0.552933 14 1 0 2.907209 0.309378 -1.905774 15 1 0 0.234311 2.622241 1.815272 16 1 0 2.510339 1.869188 -1.092746 17 16 0 -1.598504 -0.040525 -0.453691 18 8 0 -2.087304 1.292779 -0.592909 19 8 0 -0.719550 -0.823811 -1.297215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3126569 1.0899892 0.9220775 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 348.8296419108 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) = 0.103974333884E-01 A.U. after 21 cycles NFock= 20 Conv=0.47D-08 -V/T= 1.0003 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.01D-03 Max=8.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.18D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.68D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.31D-06 Max=2.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.57D-07 Max=5.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.35D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.69D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.21D-09 Max=3.42D-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 -- -1.16948 -1.10466 -1.07413 -1.01765 -0.99444 Alpha occ. eigenvalues -- -0.90512 -0.84913 -0.77358 -0.73872 -0.71850 Alpha occ. eigenvalues -- -0.63566 -0.60952 -0.60188 -0.57832 -0.53761 Alpha occ. eigenvalues -- -0.53743 -0.52988 -0.52050 -0.51225 -0.49271 Alpha occ. eigenvalues -- -0.46844 -0.45616 -0.43732 -0.42954 -0.42545 Alpha occ. eigenvalues -- -0.40455 -0.38142 -0.34597 -0.31018 Alpha virt. eigenvalues -- -0.04049 -0.00465 0.02482 0.03344 0.04210 Alpha virt. eigenvalues -- 0.08454 0.10702 0.13171 0.13527 0.14909 Alpha virt. eigenvalues -- 0.16017 0.17290 0.18630 0.19304 0.20363 Alpha virt. eigenvalues -- 0.20771 0.21045 0.21382 0.21581 0.22059 Alpha virt. eigenvalues -- 0.22317 0.22439 0.23519 0.29130 0.29988 Alpha virt. eigenvalues -- 0.30615 0.31165 0.34175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.036947 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.306108 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.947139 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993416 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.967297 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.266923 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839159 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859133 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.829439 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.345744 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.325478 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852467 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.837613 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842029 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838627 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839847 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.805628 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.633469 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.633538 Mulliken charges: 1 1 C -0.036947 2 C -0.306108 3 C 0.052861 4 C 0.006584 5 C 0.032703 6 C -0.266923 7 H 0.160841 8 H 0.140867 9 H 0.170561 10 C -0.345744 11 C -0.325478 12 H 0.147533 13 H 0.162387 14 H 0.157971 15 H 0.161373 16 H 0.160153 17 S 1.194372 18 O -0.633469 19 O -0.633538 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.103921 2 C -0.135547 3 C 0.052861 4 C 0.006584 5 C 0.180236 6 C -0.104536 10 C -0.023530 11 C -0.007353 17 S 1.194372 18 O -0.633469 19 O -0.633538 APT charges: 1 1 C -0.036947 2 C -0.306108 3 C 0.052861 4 C 0.006584 5 C 0.032703 6 C -0.266923 7 H 0.160841 8 H 0.140867 9 H 0.170561 10 C -0.345744 11 C -0.325478 12 H 0.147533 13 H 0.162387 14 H 0.157971 15 H 0.161373 16 H 0.160153 17 S 1.194372 18 O -0.633469 19 O -0.633538 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.103921 2 C -0.135547 3 C 0.052861 4 C 0.006584 5 C 0.180236 6 C -0.104536 10 C -0.023530 11 C -0.007353 17 S 1.194372 18 O -0.633469 19 O -0.633538 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0408 Y= -1.0599 Z= 2.1967 Tot= 2.6518 N-N= 3.488296419108D+02 E-N=-6.259846277625D+02 KE=-3.453343191184D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 72.173 -19.653 116.666 -25.021 1.812 70.487 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 0.000030846 0.000008267 0.000051868 2 6 0.011315250 0.000392180 0.016912567 3 6 0.000018494 -0.000025333 -0.000021868 4 6 -0.000010055 0.000008718 0.000017051 5 6 0.003622593 -0.000832912 0.001490958 6 6 0.000029881 -0.000002728 -0.000002488 7 1 -0.000002138 0.000004795 -0.000003847 8 1 0.000003232 -0.000006743 -0.000002122 9 1 0.000005099 -0.000014883 0.000008349 10 6 0.000000022 0.000000710 0.000013085 11 6 -0.000002055 -0.000024771 0.000004971 12 1 0.000002219 -0.000000780 0.000011234 13 1 -0.000025636 -0.000005439 0.000001927 14 1 -0.000004386 0.000005678 -0.000001430 15 1 -0.000001695 0.000002455 -0.000007392 16 1 0.000004633 0.000003084 0.000001539 17 16 -0.011353409 -0.000400050 -0.016935438 18 8 -0.000003429 0.000034404 -0.000002264 19 8 -0.003629464 0.000853348 -0.001536700 ------------------------------------------------------------------- Cartesian Forces: Max 0.016935438 RMS 0.003889719 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018496852 RMS 0.001950468 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00919 0.00176 0.00494 0.00952 0.01123 Eigenvalues --- 0.01601 0.01627 0.01763 0.01808 0.01914 Eigenvalues --- 0.01929 0.02055 0.02432 0.02951 0.03743 Eigenvalues --- 0.04406 0.04464 0.04728 0.05778 0.06114 Eigenvalues --- 0.07151 0.07652 0.08533 0.08595 0.09811 Eigenvalues --- 0.10380 0.10663 0.10732 0.10818 0.12919 Eigenvalues --- 0.14711 0.15006 0.17077 0.25904 0.26115 Eigenvalues --- 0.26751 0.26835 0.26917 0.27677 0.27919 Eigenvalues --- 0.28019 0.33123 0.35126 0.37066 0.39227 Eigenvalues --- 0.44663 0.50841 0.54701 0.61137 0.75543 Eigenvalues --- 0.76451 Eigenvectors required to have negative eigenvalues: R13 R6 D41 D31 D1 1 0.73960 0.31583 -0.19131 0.18135 0.17205 D11 D34 D42 D4 D12 1 -0.16844 0.15870 -0.15310 0.14380 -0.14056 RFO step: Lambda0=5.876694616D-03 Lambda=-6.37111573D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.03623828 RMS(Int)= 0.00663845 Iteration 2 RMS(Cart)= 0.00679798 RMS(Int)= 0.00034470 Iteration 3 RMS(Cart)= 0.00002191 RMS(Int)= 0.00034405 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60497 -0.00003 0.00000 0.00898 0.00905 2.61402 R2 2.70157 0.00029 0.00000 -0.01614 -0.01606 2.68551 R3 2.05920 0.00000 0.00000 0.00052 0.00052 2.05972 R4 2.80898 0.00003 0.00000 -0.00339 -0.00331 2.80567 R5 2.07110 0.00000 0.00000 -0.00395 -0.00395 2.06715 R6 4.15740 0.01850 0.00000 0.06523 0.06528 4.22268 R7 2.80932 0.00036 0.00000 0.00041 0.00075 2.81007 R8 2.53352 0.00001 0.00000 -0.00030 -0.00030 2.53322 R9 2.79502 0.00018 0.00000 0.00574 0.00596 2.80098 R10 2.53535 -0.00001 0.00000 -0.00119 -0.00119 2.53416 R11 2.58596 0.00030 0.00000 0.01709 0.01709 2.60305 R12 2.06122 -0.00001 0.00000 -0.00067 -0.00067 2.06055 R13 4.15740 0.00549 0.00000 -0.27076 -0.27106 3.88634 R14 2.05419 0.00000 0.00000 -0.00160 -0.00160 2.05259 R15 2.04167 0.00000 0.00000 -0.00061 -0.00061 2.04105 R16 2.04181 0.00000 0.00000 -0.00044 -0.00044 2.04137 R17 2.04217 0.00000 0.00000 0.00004 0.00004 2.04221 R18 2.04279 0.00000 0.00000 0.00055 0.00055 2.04333 R19 2.69643 0.00003 0.00000 0.00161 0.00161 2.69804 R20 2.73693 -0.00046 0.00000 0.01686 0.01641 2.75334 A1 2.08638 -0.00001 0.00000 -0.00169 -0.00192 2.08445 A2 2.11467 0.00006 0.00000 -0.00454 -0.00443 2.11024 A3 2.07317 -0.00004 0.00000 0.00565 0.00578 2.07894 A4 2.08170 -0.00004 0.00000 -0.00660 -0.00719 2.07451 A5 2.09933 0.00006 0.00000 -0.00052 -0.00041 2.09892 A6 1.72114 -0.00051 0.00000 -0.00645 -0.00611 1.71503 A7 2.02087 0.00012 0.00000 0.00129 0.00158 2.02245 A8 1.58981 -0.00038 0.00000 -0.00165 -0.00153 1.58828 A9 1.77549 0.00056 0.00000 0.02158 0.02118 1.79667 A10 2.01434 0.00011 0.00000 -0.00432 -0.00474 2.00961 A11 2.11091 -0.00007 0.00000 0.00421 0.00442 2.11533 A12 2.15749 -0.00004 0.00000 0.00019 0.00039 2.15788 A13 2.02154 0.00018 0.00000 -0.00590 -0.00625 2.01528 A14 2.15447 -0.00008 0.00000 0.00513 0.00530 2.15977 A15 2.10717 -0.00010 0.00000 0.00079 0.00096 2.10813 A16 2.12291 -0.00049 0.00000 -0.01255 -0.01438 2.10853 A17 2.03712 0.00025 0.00000 0.00590 0.00628 2.04339 A18 1.50997 0.00070 0.00000 0.05071 0.05123 1.56121 A19 2.11593 0.00018 0.00000 0.00058 0.00072 2.11666 A20 1.58257 0.00101 0.00000 0.04597 0.04672 1.62929 A21 1.73303 -0.00132 0.00000 -0.05231 -0.05270 1.68033 A22 2.07783 0.00033 0.00000 -0.00892 -0.00928 2.06855 A23 2.07736 -0.00009 0.00000 0.01041 0.01051 2.08787 A24 2.11901 -0.00020 0.00000 -0.00383 -0.00373 2.11528 A25 2.15675 0.00000 0.00000 0.00060 0.00060 2.15736 A26 2.15463 0.00000 0.00000 -0.00096 -0.00096 2.15367 A27 1.97177 0.00000 0.00000 0.00036 0.00036 1.97213 A28 2.15334 0.00000 0.00000 0.00089 0.00089 2.15422 A29 2.15655 0.00000 0.00000 -0.00137 -0.00137 2.15518 A30 1.97326 0.00000 0.00000 0.00051 0.00050 1.97376 A31 1.82801 0.00102 0.00000 -0.01179 -0.01215 1.81586 A32 1.72652 -0.00266 0.00000 -0.02669 -0.02707 1.69945 A33 2.28686 0.00061 0.00000 -0.00883 -0.00970 2.27716 A34 2.02645 0.00160 0.00000 0.03842 0.03804 2.06449 D1 -0.48325 0.00027 0.00000 -0.03667 -0.03661 -0.51986 D2 3.09813 -0.00012 0.00000 -0.02207 -0.02192 3.07621 D3 1.19470 -0.00047 0.00000 -0.04374 -0.04338 1.15132 D4 2.80360 0.00021 0.00000 -0.03247 -0.03256 2.77104 D5 0.10180 -0.00018 0.00000 -0.01786 -0.01787 0.08393 D6 -1.80163 -0.00053 0.00000 -0.03954 -0.03933 -1.84096 D7 0.03231 -0.00019 0.00000 -0.02112 -0.02119 0.01112 D8 -2.96766 -0.00046 0.00000 -0.00246 -0.00253 -2.97019 D9 3.03210 -0.00013 0.00000 -0.02606 -0.02601 3.00609 D10 0.03213 -0.00039 0.00000 -0.00740 -0.00734 0.02479 D11 0.51729 -0.00034 0.00000 0.03193 0.03183 0.54912 D12 -2.59316 -0.00023 0.00000 0.02908 0.02915 -2.56401 D13 -3.04491 0.00002 0.00000 0.01763 0.01741 -3.02751 D14 0.12782 0.00013 0.00000 0.01478 0.01473 0.14255 D15 -1.23692 0.00047 0.00000 0.04113 0.04059 -1.19634 D16 1.93581 0.00058 0.00000 0.03828 0.03791 1.97372 D17 2.98691 0.00014 0.00000 0.04085 0.04080 3.02772 D18 -0.90954 -0.00011 0.00000 0.00998 0.01011 -0.89944 D19 -1.20475 -0.00003 0.00000 0.03313 0.03258 -1.17217 D20 1.18198 -0.00027 0.00000 0.00225 0.00189 1.18386 D21 0.83095 0.00007 0.00000 0.03677 0.03659 0.86754 D22 -3.06551 -0.00018 0.00000 0.00589 0.00590 -3.05961 D23 -0.12639 0.00034 0.00000 0.02471 0.02475 -0.10164 D24 3.01927 0.00053 0.00000 0.02145 0.02162 3.04089 D25 2.98313 0.00022 0.00000 0.02772 0.02758 3.01071 D26 -0.15440 0.00041 0.00000 0.02446 0.02445 -0.12995 D27 3.10851 -0.00006 0.00000 0.00559 0.00549 3.11400 D28 -0.04194 -0.00007 0.00000 0.00551 0.00542 -0.03652 D29 0.00069 0.00007 0.00000 0.00257 0.00267 0.00336 D30 3.13343 0.00006 0.00000 0.00249 0.00259 3.13602 D31 -0.30992 -0.00017 0.00000 -0.08237 -0.08199 -0.39192 D32 2.95910 0.00037 0.00000 -0.02913 -0.02888 2.93022 D33 1.23721 0.00149 0.00000 0.00400 0.00406 1.24127 D34 2.82772 -0.00035 0.00000 -0.07920 -0.07895 2.74877 D35 -0.18644 0.00019 0.00000 -0.02596 -0.02584 -0.21228 D36 -1.90833 0.00131 0.00000 0.00717 0.00710 -1.90123 D37 -3.13146 -0.00009 0.00000 0.00161 0.00155 -3.12991 D38 0.00039 -0.00009 0.00000 0.00463 0.00457 0.00496 D39 0.01439 0.00010 0.00000 -0.00179 -0.00173 0.01266 D40 -3.13694 0.00010 0.00000 0.00123 0.00129 -3.13565 D41 0.37356 0.00011 0.00000 0.08179 0.08142 0.45498 D42 -2.91316 0.00039 0.00000 0.06385 0.06364 -2.84952 D43 -2.90119 -0.00046 0.00000 0.02649 0.02640 -2.87479 D44 0.09528 -0.00017 0.00000 0.00855 0.00862 0.10390 D45 -1.13305 -0.00136 0.00000 -0.00648 -0.00651 -1.13956 D46 1.86342 -0.00107 0.00000 -0.02442 -0.02429 1.83912 D47 -1.01650 0.00034 0.00000 0.01947 0.01844 -0.99806 D48 1.10674 -0.00024 0.00000 0.00274 0.00411 1.11086 D49 -3.05011 0.00000 0.00000 0.00648 0.00673 -3.04338 D50 -0.10955 0.00031 0.00000 -0.00892 -0.00914 -0.11870 D51 1.95956 -0.00065 0.00000 -0.06081 -0.06079 1.89877 Item Value Threshold Converged? Maximum Force 0.018497 0.000450 NO RMS Force 0.001950 0.000300 NO Maximum Displacement 0.199106 0.001800 NO RMS Displacement 0.039880 0.001200 NO Predicted change in Energy=-5.119741D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129506 -1.347048 1.516609 2 6 0 -0.375680 0.007133 1.378583 3 6 0 0.643185 0.856391 0.711505 4 6 0 1.437262 0.177180 -0.346491 5 6 0 1.193880 -1.277766 -0.490908 6 6 0 0.673108 -2.012837 0.551160 7 1 0 1.580811 2.775264 0.639860 8 1 0 -0.650394 -1.936759 2.270878 9 1 0 -1.040959 0.520630 2.078806 10 6 0 0.834822 2.130667 1.080954 11 6 0 2.322224 0.806511 -1.133335 12 1 0 1.600559 -1.763344 -1.378483 13 1 0 0.738401 -3.096994 0.562733 14 1 0 2.889050 0.309722 -1.907802 15 1 0 0.252262 2.621773 1.846704 16 1 0 2.537551 1.863751 -1.062232 17 16 0 -1.589853 -0.076521 -0.495444 18 8 0 -2.048103 1.264181 -0.671422 19 8 0 -0.657826 -0.868928 -1.286821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383278 0.000000 3 C 2.469895 1.484695 0.000000 4 C 2.872138 2.508297 1.487024 0.000000 5 C 2.405468 2.758529 2.510714 1.482214 0.000000 6 C 1.421111 2.421748 2.873860 2.487144 1.377476 7 H 4.548333 3.469312 2.136903 2.782721 4.225566 8 H 1.089956 2.156472 3.450605 3.959503 3.385717 9 H 2.152912 1.093887 2.195129 3.484481 3.851255 10 C 3.635137 2.462376 1.340521 2.493319 3.770555 11 C 4.203689 3.771926 2.495014 1.341021 2.455622 12 H 3.398233 3.826424 3.485344 2.203930 1.090396 13 H 2.173811 3.397410 3.957328 3.469195 2.151096 14 H 4.856249 4.642235 3.493354 2.136106 2.720534 15 H 4.000781 2.729431 2.134965 3.491470 4.643003 16 H 4.906408 4.229838 2.783800 2.137158 3.464244 17 S 2.791990 2.234544 2.704350 3.041377 3.031861 18 O 3.909860 2.929110 3.053164 3.665367 4.123655 19 O 2.892566 2.819834 2.943240 2.523481 2.056561 6 7 8 9 10 6 C 0.000000 7 H 4.874188 0.000000 8 H 2.171376 5.462752 0.000000 9 H 3.419091 3.745347 2.495634 0.000000 10 C 4.180366 1.080079 4.490627 2.665799 0.000000 11 C 3.675028 2.751345 5.286837 4.659462 2.978058 12 H 2.155443 4.967199 4.291235 4.913960 4.668887 13 H 1.086183 5.932876 2.488505 4.307181 5.254168 14 H 4.043658 3.779017 5.919096 5.602009 4.058122 15 H 4.830648 1.801409 4.666361 2.478124 1.080248 16 H 4.594248 2.154838 5.976327 4.947306 2.750232 17 S 3.156848 4.413016 3.463467 2.699007 3.638098 18 O 4.431540 4.143893 4.566917 3.021748 3.483228 19 O 2.541277 4.690814 3.714504 3.661299 4.102673 11 12 13 14 15 11 C 0.000000 12 H 2.680495 0.000000 13 H 4.541200 2.508039 0.000000 14 H 1.080690 2.497597 4.725944 0.000000 15 H 4.057160 5.607940 5.881260 5.137563 0.000000 16 H 1.081285 3.759493 5.521453 1.803759 3.776116 17 S 4.060911 3.715354 3.957747 4.712166 4.019930 18 O 4.418437 4.793597 5.320488 5.178331 3.670925 19 O 3.422186 2.430778 3.214744 3.788821 4.778309 16 17 18 19 16 H 0.000000 17 S 4.595799 0.000000 18 O 4.641168 1.427741 0.000000 19 O 4.210512 1.457004 2.619492 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 -0.211767 -1.304054 1.548350 2 6 0 -0.339054 0.065173 1.398438 3 6 0 0.733172 0.811616 0.693121 4 6 0 1.433567 0.051793 -0.376157 5 6 0 1.056626 -1.376819 -0.494237 6 6 0 0.500885 -2.050245 0.571170 7 1 0 1.836990 2.637242 0.570541 8 1 0 -0.762506 -1.835932 2.324106 9 1 0 -0.935969 0.644353 2.108953 10 6 0 1.048579 2.067488 1.039964 11 6 0 2.349431 0.589946 -1.194646 12 1 0 1.393424 -1.906984 -1.385559 13 1 0 0.468852 -3.135676 0.595789 14 1 0 2.847780 0.035448 -1.976995 15 1 0 0.533814 2.617647 1.814094 16 1 0 2.660706 1.624203 -1.143685 17 16 0 -1.607052 0.070323 -0.441493 18 8 0 -1.947734 1.444818 -0.623546 19 8 0 -0.772128 -0.811677 -1.246377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3011546 1.0993667 0.9359062 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 349.4477156822 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_ts_exo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999010 0.009404 -0.008580 0.042625 Ang= 5.10 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) = 0.102664872759E-01 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 1.0003 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 0.000185204 -0.001415951 -0.001057583 2 6 0.007083428 0.001421824 0.010808327 3 6 -0.000304873 -0.000118340 -0.000457972 4 6 0.000358609 0.000639086 -0.000013480 5 6 0.002048763 0.000616598 -0.000642796 6 6 -0.001269952 -0.000888417 0.002064819 7 1 -0.000018942 0.000000409 -0.000000422 8 1 0.000071835 -0.000032199 -0.000013333 9 1 -0.000262468 -0.000005795 -0.000286463 10 6 -0.000028076 0.000028873 -0.000139959 11 6 0.000013326 -0.000080583 0.000187779 12 1 0.000575227 -0.000140200 0.000010155 13 1 0.000042499 0.000031971 0.000142781 14 1 0.000005048 0.000004484 0.000011168 15 1 0.000006381 -0.000013777 -0.000004762 16 1 -0.000008796 0.000004390 -0.000005650 17 16 -0.007207201 0.000840005 -0.008627556 18 8 -0.000096104 0.000056044 0.000137716 19 8 -0.001193907 -0.000948422 -0.002112770 ------------------------------------------------------------------- Cartesian Forces: Max 0.010808327 RMS 0.002366372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010377538 RMS 0.001146558 Search for a saddle point. Step number 2 out of a maximum of 114 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 --- -0.01355 0.00180 0.00499 0.00955 0.01153 Eigenvalues --- 0.01595 0.01645 0.01774 0.01834 0.01915 Eigenvalues --- 0.01936 0.02066 0.02435 0.02975 0.03739 Eigenvalues --- 0.04407 0.04465 0.04739 0.05780 0.06129 Eigenvalues --- 0.07196 0.07646 0.08533 0.08595 0.09803 Eigenvalues --- 0.10374 0.10661 0.10732 0.10818 0.12894 Eigenvalues --- 0.14704 0.15000 0.17077 0.25904 0.26114 Eigenvalues --- 0.26750 0.26835 0.26917 0.27675 0.27918 Eigenvalues --- 0.28018 0.33107 0.35116 0.37012 0.39208 Eigenvalues --- 0.44657 0.50839 0.54682 0.61069 0.75542 Eigenvalues --- 0.76450 Eigenvectors required to have negative eigenvalues: R13 R6 D41 D31 D1 1 0.74534 0.31772 -0.19084 0.18220 0.16302 D42 D34 D11 D4 D12 1 -0.15990 0.15973 -0.15810 0.14249 -0.13035 RFO step: Lambda0=1.840524429D-03 Lambda=-2.29495445D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.832 Iteration 1 RMS(Cart)= 0.03605886 RMS(Int)= 0.00636304 Iteration 2 RMS(Cart)= 0.00655574 RMS(Int)= 0.00037976 Iteration 3 RMS(Cart)= 0.00002140 RMS(Int)= 0.00037918 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61402 0.00102 0.00000 0.01149 0.01169 2.62571 R2 2.68551 -0.00075 0.00000 -0.02132 -0.02118 2.66433 R3 2.05972 -0.00003 0.00000 0.00067 0.00067 2.06039 R4 2.80567 0.00015 0.00000 -0.00491 -0.00481 2.80085 R5 2.06715 -0.00003 0.00000 -0.00478 -0.00478 2.06236 R6 4.22268 0.01038 0.00000 0.07764 0.07764 4.30032 R7 2.81007 0.00024 0.00000 0.00018 0.00052 2.81059 R8 2.53322 -0.00003 0.00000 0.00035 0.00035 2.53357 R9 2.80098 0.00062 0.00000 0.00750 0.00770 2.80868 R10 2.53416 -0.00014 0.00000 -0.00142 -0.00142 2.53274 R11 2.60305 0.00220 0.00000 0.02358 0.02351 2.62656 R12 2.06055 0.00027 0.00000 0.00053 0.00053 2.06108 R13 3.88634 0.00324 0.00000 -0.26761 -0.26791 3.61843 R14 2.05259 -0.00003 0.00000 -0.00221 -0.00221 2.05038 R15 2.04105 -0.00001 0.00000 -0.00071 -0.00071 2.04034 R16 2.04137 -0.00001 0.00000 -0.00036 -0.00036 2.04102 R17 2.04221 -0.00001 0.00000 0.00002 0.00002 2.04223 R18 2.04333 0.00000 0.00000 0.00064 0.00064 2.04397 R19 2.69804 0.00007 0.00000 0.00123 0.00123 2.69927 R20 2.75334 0.00163 0.00000 0.02360 0.02308 2.77641 A1 2.08445 0.00018 0.00000 0.00051 0.00055 2.08500 A2 2.11024 0.00002 0.00000 -0.00609 -0.00611 2.10414 A3 2.07894 -0.00017 0.00000 0.00638 0.00637 2.08531 A4 2.07451 0.00005 0.00000 -0.00044 -0.00108 2.07343 A5 2.09892 0.00006 0.00000 0.00118 0.00127 2.10018 A6 1.71503 -0.00028 0.00000 -0.01555 -0.01508 1.69995 A7 2.02245 0.00011 0.00000 0.00394 0.00434 2.02679 A8 1.58828 -0.00030 0.00000 -0.01114 -0.01111 1.57717 A9 1.79667 0.00006 0.00000 0.01600 0.01560 1.81227 A10 2.00961 0.00030 0.00000 -0.00251 -0.00299 2.00662 A11 2.11533 -0.00008 0.00000 0.00407 0.00431 2.11964 A12 2.15788 -0.00022 0.00000 -0.00143 -0.00121 2.15667 A13 2.01528 0.00004 0.00000 -0.00604 -0.00644 2.00884 A14 2.15977 -0.00006 0.00000 0.00622 0.00642 2.16619 A15 2.10813 0.00002 0.00000 -0.00018 0.00002 2.10816 A16 2.10853 -0.00043 0.00000 -0.01681 -0.01911 2.08942 A17 2.04339 0.00019 0.00000 0.00560 0.00545 2.04884 A18 1.56121 0.00054 0.00000 0.05997 0.06052 1.62173 A19 2.11666 0.00016 0.00000 -0.00140 -0.00174 2.11492 A20 1.62929 0.00054 0.00000 0.04199 0.04277 1.67206 A21 1.68033 -0.00065 0.00000 -0.03392 -0.03432 1.64601 A22 2.06855 0.00008 0.00000 -0.01025 -0.01050 2.05805 A23 2.08787 -0.00005 0.00000 0.01287 0.01298 2.10085 A24 2.11528 0.00001 0.00000 -0.00426 -0.00418 2.11110 A25 2.15736 0.00001 0.00000 0.00109 0.00109 2.15844 A26 2.15367 -0.00001 0.00000 -0.00141 -0.00141 2.15226 A27 1.97213 0.00000 0.00000 0.00032 0.00032 1.97244 A28 2.15422 0.00001 0.00000 0.00115 0.00115 2.15537 A29 2.15518 -0.00001 0.00000 -0.00137 -0.00137 2.15382 A30 1.97376 0.00000 0.00000 0.00023 0.00023 1.97399 A31 1.81586 0.00048 0.00000 -0.01368 -0.01387 1.80199 A32 1.69945 -0.00143 0.00000 -0.02574 -0.02618 1.67327 A33 2.27716 0.00042 0.00000 -0.00712 -0.00803 2.26913 A34 2.06449 0.00044 0.00000 0.03293 0.03248 2.09697 D1 -0.51986 0.00048 0.00000 -0.01377 -0.01373 -0.53359 D2 3.07621 -0.00011 0.00000 -0.02624 -0.02608 3.05013 D3 1.15132 -0.00002 0.00000 -0.03562 -0.03530 1.11602 D4 2.77104 0.00024 0.00000 -0.02057 -0.02067 2.75037 D5 0.08393 -0.00035 0.00000 -0.03303 -0.03303 0.05090 D6 -1.84096 -0.00026 0.00000 -0.04242 -0.04225 -1.88321 D7 0.01112 -0.00025 0.00000 -0.02818 -0.02834 -0.01722 D8 -2.97019 -0.00054 0.00000 -0.01636 -0.01652 -2.98671 D9 3.00609 0.00000 0.00000 -0.02257 -0.02253 2.98356 D10 0.02479 -0.00029 0.00000 -0.01075 -0.01072 0.01407 D11 0.54912 -0.00049 0.00000 -0.00217 -0.00224 0.54688 D12 -2.56401 -0.00031 0.00000 -0.00709 -0.00699 -2.57099 D13 -3.02751 0.00006 0.00000 0.00912 0.00889 -3.01862 D14 0.14255 0.00024 0.00000 0.00419 0.00414 0.14669 D15 -1.19634 -0.00001 0.00000 0.02200 0.02137 -1.17497 D16 1.97372 0.00017 0.00000 0.01707 0.01662 1.99034 D17 3.02772 -0.00007 0.00000 0.03745 0.03726 3.06498 D18 -0.89944 -0.00008 0.00000 0.01113 0.01104 -0.88839 D19 -1.17217 -0.00010 0.00000 0.03345 0.03297 -1.13920 D20 1.18386 -0.00011 0.00000 0.00713 0.00676 1.19062 D21 0.86754 -0.00005 0.00000 0.03673 0.03654 0.90408 D22 -3.05961 -0.00007 0.00000 0.01042 0.01032 -3.04929 D23 -0.10164 0.00038 0.00000 0.05331 0.05336 -0.04829 D24 3.04089 0.00055 0.00000 0.05452 0.05471 3.09560 D25 3.01071 0.00020 0.00000 0.05847 0.05831 3.06902 D26 -0.12995 0.00037 0.00000 0.05968 0.05967 -0.07028 D27 3.11400 -0.00008 0.00000 0.00997 0.00987 3.12387 D28 -0.03652 -0.00009 0.00000 0.00873 0.00863 -0.02789 D29 0.00336 0.00010 0.00000 0.00462 0.00472 0.00808 D30 3.13602 0.00010 0.00000 0.00338 0.00349 3.13950 D31 -0.39192 -0.00005 0.00000 -0.09506 -0.09459 -0.48650 D32 2.93022 0.00046 0.00000 -0.01788 -0.01759 2.91263 D33 1.24127 0.00090 0.00000 -0.01083 -0.01082 1.23045 D34 2.74877 -0.00021 0.00000 -0.09623 -0.09589 2.65288 D35 -0.21228 0.00029 0.00000 -0.01904 -0.01889 -0.23117 D36 -1.90123 0.00074 0.00000 -0.01200 -0.01212 -1.91335 D37 -3.12991 -0.00010 0.00000 -0.00031 -0.00039 -3.13030 D38 0.00496 -0.00010 0.00000 0.00320 0.00312 0.00808 D39 0.01266 0.00008 0.00000 0.00096 0.00104 0.01371 D40 -3.13565 0.00008 0.00000 0.00447 0.00455 -3.13109 D41 0.45498 -0.00002 0.00000 0.08253 0.08205 0.53703 D42 -2.84952 0.00028 0.00000 0.07214 0.07180 -2.77773 D43 -2.87479 -0.00054 0.00000 0.00271 0.00272 -2.87207 D44 0.10390 -0.00025 0.00000 -0.00768 -0.00754 0.09636 D45 -1.13956 -0.00094 0.00000 -0.01131 -0.01139 -1.15095 D46 1.83912 -0.00065 0.00000 -0.02170 -0.02165 1.81748 D47 -0.99806 0.00031 0.00000 0.02433 0.02338 -0.97468 D48 1.11086 -0.00007 0.00000 0.01223 0.01355 1.12441 D49 -3.04338 0.00009 0.00000 0.01312 0.01338 -3.03000 D50 -0.11870 0.00007 0.00000 -0.01380 -0.01406 -0.13275 D51 1.89877 -0.00045 0.00000 -0.06318 -0.06327 1.83550 Item Value Threshold Converged? Maximum Force 0.010378 0.000450 NO RMS Force 0.001147 0.000300 NO Maximum Displacement 0.190555 0.001800 NO RMS Displacement 0.038913 0.001200 NO Predicted change in Energy=-2.240343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110777 -1.348401 1.527472 2 6 0 -0.367912 0.010783 1.396663 3 6 0 0.635686 0.865330 0.718943 4 6 0 1.418263 0.188108 -0.349236 5 6 0 1.119808 -1.256682 -0.529699 6 6 0 0.661737 -2.005420 0.547996 7 1 0 1.555832 2.792055 0.622089 8 1 0 -0.606583 -1.934352 2.301823 9 1 0 -1.033633 0.515818 2.098668 10 6 0 0.824781 2.142623 1.079862 11 6 0 2.335108 0.799722 -1.111895 12 1 0 1.499721 -1.738715 -1.431298 13 1 0 0.752621 -3.086597 0.555296 14 1 0 2.890996 0.300029 -1.892410 15 1 0 0.252750 2.630953 1.855003 16 1 0 2.592207 1.845457 -1.010674 17 16 0 -1.586444 -0.104751 -0.521755 18 8 0 -2.013007 1.243929 -0.720280 19 8 0 -0.610360 -0.906883 -1.271714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389464 0.000000 3 C 2.472151 1.482149 0.000000 4 C 2.867204 2.504002 1.487301 0.000000 5 C 2.398897 2.744203 2.509266 1.486291 0.000000 6 C 1.409903 2.417744 2.875953 2.487754 1.389915 7 H 4.554194 3.469328 2.137363 2.782614 4.231904 8 H 1.090312 2.158663 3.447747 3.953852 3.384846 9 H 2.157138 1.091356 2.193724 3.480147 3.832412 10 C 3.641823 2.463254 1.340708 2.492925 3.772666 11 C 4.190829 3.771154 2.498861 1.340270 2.458598 12 H 3.391220 3.813943 3.485849 2.211366 1.090674 13 H 2.170692 3.399596 3.957041 3.461928 2.158849 14 H 4.839789 4.639197 3.496449 2.136084 2.723497 15 H 4.009326 2.731408 2.134174 3.490643 4.642446 16 H 4.893775 4.233628 2.789300 2.135989 3.467356 17 S 2.814887 2.275631 2.723647 3.023870 2.941226 18 O 3.923142 2.951005 3.038137 3.609161 4.012967 19 O 2.877492 2.832159 2.942123 2.482999 1.914792 6 7 8 9 10 6 C 0.000000 7 H 4.880642 0.000000 8 H 2.165548 5.462277 0.000000 9 H 3.411087 3.750583 2.495391 0.000000 10 C 4.185180 1.079701 4.490402 2.671734 0.000000 11 C 3.663909 2.753790 5.270880 4.662267 2.981320 12 H 2.165861 4.974679 4.290802 4.895045 4.671858 13 H 1.085014 5.933646 2.495087 4.306982 5.255960 14 H 4.029922 3.783592 5.900602 5.601606 4.061872 15 H 4.834408 1.801126 4.666916 2.487559 1.080059 16 H 4.580985 2.153146 5.957503 4.958091 2.753624 17 S 3.132288 4.424225 3.504307 2.749059 3.664679 18 O 4.395572 4.115247 4.605715 3.071773 3.478678 19 O 2.477167 4.686259 3.718316 3.682760 4.109627 11 12 13 14 15 11 C 0.000000 12 H 2.691385 0.000000 13 H 4.515226 2.514259 0.000000 14 H 1.080699 2.510926 4.693948 0.000000 15 H 4.061047 5.607916 5.884682 5.141659 0.000000 16 H 1.081622 3.770509 5.491947 1.804185 3.781821 17 S 4.067542 3.608535 3.939882 4.700001 4.063950 18 O 4.388255 4.662722 5.294265 5.129725 3.699943 19 O 3.407906 2.273732 3.153860 3.755183 4.799751 16 17 18 19 16 H 0.000000 17 S 4.637183 0.000000 18 O 4.653402 1.428393 0.000000 19 O 4.230834 1.469215 2.626307 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 -0.276514 -1.259289 1.586370 2 6 0 -0.297500 0.120871 1.427223 3 6 0 0.807025 0.770604 0.682484 4 6 0 1.407399 -0.056363 -0.398136 5 6 0 0.852281 -1.429384 -0.523511 6 6 0 0.321705 -2.062729 0.594178 7 1 0 2.044795 2.502446 0.490213 8 1 0 -0.830050 -1.732180 2.398005 9 1 0 -0.830460 0.750060 2.142158 10 6 0 1.233805 2.001877 0.997638 11 6 0 2.380035 0.367800 -1.216909 12 1 0 1.098755 -1.989759 -1.426174 13 1 0 0.222046 -3.142594 0.629026 14 1 0 2.802204 -0.238424 -2.005690 15 1 0 0.793517 2.599652 1.782075 16 1 0 2.820831 1.353726 -1.157285 17 16 0 -1.606898 0.181531 -0.432963 18 8 0 -1.799547 1.579796 -0.652158 19 8 0 -0.823038 -0.795764 -1.200460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2951762 1.1084894 0.9458368 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 350.0648479711 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_ts_exo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999078 0.009037 -0.006273 0.041492 Ang= 4.92 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) = 0.970954862191E-02 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 1.0003 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 0.001195542 -0.003597606 -0.001452804 2 6 0.000468099 0.002453357 0.000974165 3 6 0.000069906 -0.000162262 0.000159431 4 6 0.001431904 0.001516645 0.000146029 5 6 -0.002681386 0.003105493 -0.005823825 6 6 -0.003011601 -0.002381626 0.005795515 7 1 -0.000053117 -0.000009044 -0.000010667 8 1 0.000244263 0.000046318 0.000115557 9 1 0.000013924 -0.000002925 0.000012386 10 6 -0.000049165 0.000021937 -0.000298414 11 6 -0.000124850 -0.000118157 0.000376259 12 1 0.001940799 -0.000592219 0.000071883 13 1 0.000311512 0.000060007 0.000293303 14 1 0.000023262 0.000000627 0.000041801 15 1 0.000026385 -0.000036864 -0.000002264 16 1 -0.000054390 0.000011368 -0.000034765 17 16 -0.004004156 0.003174367 0.001960497 18 8 -0.000183861 0.000214585 0.000104196 19 8 0.004436930 -0.003703999 -0.002428285 ------------------------------------------------------------------- Cartesian Forces: Max 0.005823825 RMS 0.001878714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005622129 RMS 0.000902720 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02439 0.00212 0.00529 0.00961 0.01172 Eigenvalues --- 0.01554 0.01650 0.01781 0.01882 0.01912 Eigenvalues --- 0.01964 0.02144 0.02440 0.03023 0.03729 Eigenvalues --- 0.04408 0.04467 0.04772 0.05783 0.06150 Eigenvalues --- 0.07286 0.07618 0.08532 0.08594 0.09778 Eigenvalues --- 0.10364 0.10659 0.10731 0.10818 0.12825 Eigenvalues --- 0.14668 0.14983 0.17075 0.25901 0.26111 Eigenvalues --- 0.26747 0.26835 0.26917 0.27669 0.27918 Eigenvalues --- 0.28018 0.33057 0.35083 0.36867 0.39152 Eigenvalues --- 0.44637 0.50833 0.54629 0.60862 0.75540 Eigenvalues --- 0.76446 Eigenvectors required to have negative eigenvalues: R13 R6 D41 D31 D42 1 0.76048 0.30330 -0.18708 0.18665 -0.17034 D34 D1 D4 D11 R20 1 0.16877 0.13758 0.13185 -0.12522 -0.11125 RFO step: Lambda0=2.276878916D-04 Lambda=-4.47772355D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02723749 RMS(Int)= 0.00029765 Iteration 2 RMS(Cart)= 0.00044274 RMS(Int)= 0.00009430 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62571 0.00281 0.00000 -0.00407 -0.00409 2.62162 R2 2.66433 -0.00213 0.00000 0.00161 0.00165 2.66598 R3 2.06039 -0.00005 0.00000 0.00011 0.00011 2.06050 R4 2.80085 0.00039 0.00000 -0.00419 -0.00428 2.79658 R5 2.06236 0.00000 0.00000 -0.00159 -0.00159 2.06077 R6 4.30032 0.00085 0.00000 0.06666 0.06662 4.36694 R7 2.81059 0.00022 0.00000 -0.00104 -0.00105 2.80954 R8 2.53357 -0.00012 0.00000 0.00116 0.00116 2.53473 R9 2.80868 0.00144 0.00000 0.00086 0.00093 2.80961 R10 2.53274 -0.00037 0.00000 -0.00009 -0.00009 2.53265 R11 2.62656 0.00562 0.00000 0.00270 0.00276 2.62931 R12 2.06108 0.00088 0.00000 0.00202 0.00202 2.06310 R13 3.61843 -0.00103 0.00000 0.05915 0.05917 3.67761 R14 2.05038 -0.00003 0.00000 -0.00050 -0.00050 2.04988 R15 2.04034 -0.00004 0.00000 -0.00004 -0.00004 2.04030 R16 2.04102 -0.00003 0.00000 0.00006 0.00006 2.04107 R17 2.04223 -0.00002 0.00000 -0.00012 -0.00012 2.04211 R18 2.04397 -0.00001 0.00000 -0.00012 -0.00012 2.04385 R19 2.69927 0.00024 0.00000 -0.00308 -0.00308 2.69619 R20 2.77641 0.00540 0.00000 0.00249 0.00247 2.77888 A1 2.08500 0.00029 0.00000 0.00427 0.00409 2.08909 A2 2.10414 -0.00008 0.00000 -0.00052 -0.00049 2.10365 A3 2.08531 -0.00017 0.00000 -0.00187 -0.00183 2.08348 A4 2.07343 0.00007 0.00000 0.01300 0.01245 2.08587 A5 2.10018 -0.00015 0.00000 0.00278 0.00252 2.10271 A6 1.69995 0.00033 0.00000 -0.01735 -0.01721 1.68274 A7 2.02679 0.00004 0.00000 0.00206 0.00186 2.02866 A8 1.57717 -0.00002 0.00000 -0.01793 -0.01780 1.55937 A9 1.81227 -0.00022 0.00000 -0.00552 -0.00555 1.80672 A10 2.00662 0.00058 0.00000 0.00577 0.00542 2.01204 A11 2.11964 -0.00011 0.00000 -0.00224 -0.00207 2.11756 A12 2.15667 -0.00047 0.00000 -0.00341 -0.00324 2.15343 A13 2.00884 -0.00016 0.00000 0.00300 0.00281 2.01165 A14 2.16619 -0.00009 0.00000 -0.00082 -0.00074 2.16545 A15 2.10816 0.00025 0.00000 -0.00219 -0.00210 2.10606 A16 2.08942 -0.00063 0.00000 0.00128 0.00109 2.09051 A17 2.04884 0.00021 0.00000 -0.00405 -0.00417 2.04466 A18 1.62173 0.00052 0.00000 -0.00206 -0.00203 1.61970 A19 2.11492 0.00017 0.00000 -0.00392 -0.00398 2.11094 A20 1.67206 0.00014 0.00000 -0.01005 -0.01001 1.66204 A21 1.64601 0.00032 0.00000 0.03798 0.03798 1.68399 A22 2.05805 -0.00023 0.00000 0.00296 0.00287 2.06092 A23 2.10085 0.00009 0.00000 -0.00055 -0.00056 2.10029 A24 2.11110 0.00019 0.00000 -0.00008 -0.00008 2.11103 A25 2.15844 0.00001 0.00000 0.00042 0.00042 2.15886 A26 2.15226 -0.00002 0.00000 -0.00027 -0.00027 2.15200 A27 1.97244 0.00001 0.00000 -0.00016 -0.00016 1.97228 A28 2.15537 0.00001 0.00000 0.00006 0.00006 2.15543 A29 2.15382 -0.00002 0.00000 0.00045 0.00045 2.15427 A30 1.97399 0.00001 0.00000 -0.00051 -0.00051 1.97348 A31 1.80199 0.00017 0.00000 0.00053 0.00056 1.80255 A32 1.67327 -0.00033 0.00000 -0.00008 -0.00015 1.67313 A33 2.26913 0.00010 0.00000 0.01002 0.00999 2.27912 A34 2.09697 -0.00056 0.00000 -0.00615 -0.00614 2.09084 D1 -0.53359 0.00012 0.00000 0.04167 0.04181 -0.49178 D2 3.05013 0.00020 0.00000 -0.00393 -0.00394 3.04618 D3 1.11602 0.00030 0.00000 0.01349 0.01343 1.12945 D4 2.75037 -0.00025 0.00000 0.02659 0.02672 2.77709 D5 0.05090 -0.00017 0.00000 -0.01902 -0.01903 0.03187 D6 -1.88321 -0.00008 0.00000 -0.00160 -0.00166 -1.88486 D7 -0.01722 -0.00019 0.00000 -0.00392 -0.00387 -0.02109 D8 -2.98671 -0.00058 0.00000 -0.01904 -0.01901 -3.00572 D9 2.98356 0.00019 0.00000 0.01111 0.01114 2.99470 D10 0.01407 -0.00020 0.00000 -0.00401 -0.00400 0.01007 D11 0.54688 -0.00002 0.00000 -0.05760 -0.05772 0.48916 D12 -2.57099 0.00011 0.00000 -0.06307 -0.06318 -2.63418 D13 -3.01862 -0.00015 0.00000 -0.01385 -0.01383 -3.03245 D14 0.14669 -0.00002 0.00000 -0.01932 -0.01930 0.12739 D15 -1.17497 -0.00039 0.00000 -0.02892 -0.02887 -1.20384 D16 1.99034 -0.00027 0.00000 -0.03439 -0.03434 1.95600 D17 3.06498 -0.00022 0.00000 -0.02096 -0.02095 3.04402 D18 -0.88839 -0.00018 0.00000 -0.00988 -0.00991 -0.89830 D19 -1.13920 -0.00012 0.00000 -0.01192 -0.01196 -1.15116 D20 1.19062 -0.00009 0.00000 -0.00084 -0.00092 1.18970 D21 0.90408 -0.00011 0.00000 -0.01553 -0.01554 0.88854 D22 -3.04929 -0.00008 0.00000 -0.00445 -0.00450 -3.05379 D23 -0.04829 0.00033 0.00000 0.03666 0.03665 -0.01164 D24 3.09560 0.00044 0.00000 0.04223 0.04225 3.13785 D25 3.06902 0.00020 0.00000 0.04229 0.04227 3.11129 D26 -0.07028 0.00031 0.00000 0.04785 0.04786 -0.02242 D27 3.12387 -0.00003 0.00000 0.00497 0.00495 3.12882 D28 -0.02789 -0.00004 0.00000 0.00474 0.00472 -0.02318 D29 0.00808 0.00010 0.00000 -0.00111 -0.00109 0.00699 D30 3.13950 0.00008 0.00000 -0.00135 -0.00133 3.13818 D31 -0.48650 -0.00018 0.00000 0.00042 0.00045 -0.48606 D32 2.91263 0.00086 0.00000 0.02919 0.02920 2.94184 D33 1.23045 0.00020 0.00000 -0.01227 -0.01220 1.21825 D34 2.65288 -0.00029 0.00000 -0.00495 -0.00494 2.64794 D35 -0.23117 0.00075 0.00000 0.02382 0.02382 -0.20735 D36 -1.91335 0.00009 0.00000 -0.01763 -0.01759 -1.93094 D37 -3.13030 -0.00010 0.00000 -0.00183 -0.00184 -3.13214 D38 0.00808 -0.00011 0.00000 -0.00171 -0.00172 0.00636 D39 0.01371 0.00002 0.00000 0.00403 0.00404 0.01774 D40 -3.13109 0.00000 0.00000 0.00415 0.00416 -3.12694 D41 0.53703 0.00016 0.00000 -0.01887 -0.01887 0.51816 D42 -2.77773 0.00054 0.00000 -0.00370 -0.00368 -2.78141 D43 -2.87207 -0.00092 0.00000 -0.04873 -0.04873 -2.92080 D44 0.09636 -0.00054 0.00000 -0.03356 -0.03354 0.06282 D45 -1.15095 -0.00042 0.00000 -0.01080 -0.01082 -1.16177 D46 1.81748 -0.00004 0.00000 0.00437 0.00437 1.82185 D47 -0.97468 0.00041 0.00000 -0.00440 -0.00430 -0.97898 D48 1.12441 -0.00014 0.00000 -0.00460 -0.00463 1.11978 D49 -3.03000 0.00010 0.00000 -0.00379 -0.00384 -3.03385 D50 -0.13275 -0.00021 0.00000 0.00856 0.00848 -0.12427 D51 1.83550 -0.00024 0.00000 0.01386 0.01382 1.84932 Item Value Threshold Converged? Maximum Force 0.005622 0.000450 NO RMS Force 0.000903 0.000300 NO Maximum Displacement 0.095536 0.001800 NO RMS Displacement 0.027217 0.001200 NO Predicted change in Energy=-1.155601D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109780 -1.357219 1.524034 2 6 0 -0.341961 0.006695 1.421912 3 6 0 0.639281 0.862564 0.718557 4 6 0 1.425606 0.184456 -0.345523 5 6 0 1.121988 -1.258367 -0.536842 6 6 0 0.650189 -2.012958 0.532700 7 1 0 1.516695 2.806830 0.571534 8 1 0 -0.605386 -1.947219 2.295513 9 1 0 -1.000143 0.510294 2.130719 10 6 0 0.804958 2.151491 1.050770 11 6 0 2.356560 0.792224 -1.093947 12 1 0 1.533269 -1.740404 -1.425884 13 1 0 0.733235 -3.094522 0.532066 14 1 0 2.916903 0.292205 -1.870977 15 1 0 0.230821 2.643618 1.821985 16 1 0 2.622199 1.834856 -0.983854 17 16 0 -1.603599 -0.090277 -0.511751 18 8 0 -2.042850 1.256173 -0.684319 19 8 0 -0.637192 -0.887432 -1.281838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387299 0.000000 3 C 2.477362 1.479884 0.000000 4 C 2.868695 2.505937 1.486743 0.000000 5 C 2.402963 2.753225 2.511451 1.486784 0.000000 6 C 1.410776 2.419516 2.881543 2.490215 1.391373 7 H 4.570774 3.466771 2.138139 2.779592 4.232035 8 H 1.090370 2.156468 3.454109 3.955255 3.388300 9 H 2.156019 1.090514 2.192260 3.481695 3.840245 10 C 3.656743 2.460350 1.341322 2.490796 3.774672 11 C 4.190078 3.772084 2.497833 1.340222 2.457531 12 H 3.398302 3.831291 3.489024 2.209945 1.091745 13 H 2.170921 3.400798 3.962593 3.464280 2.159898 14 H 4.838130 4.641641 3.495506 2.136021 2.721380 15 H 4.026348 2.727912 2.134606 3.488994 4.645830 16 H 4.893113 4.232745 2.788462 2.136147 3.466769 17 S 2.825077 2.310885 2.729849 3.046177 2.965449 18 O 3.929809 2.981682 3.052346 3.646032 4.044856 19 O 2.893403 2.863022 2.948466 2.506146 1.946105 6 7 8 9 10 6 C 0.000000 7 H 4.897212 0.000000 8 H 2.165249 5.484188 0.000000 9 H 3.412340 3.746946 2.494466 0.000000 10 C 4.199402 1.079678 4.509754 2.667997 0.000000 11 C 3.664249 2.745512 5.269356 4.663197 2.975716 12 H 2.165679 4.966617 4.297141 4.912560 4.670235 13 H 1.084748 5.953261 2.493584 4.307551 5.272082 14 H 4.028576 3.774888 5.897557 5.603961 4.056336 15 H 4.849930 1.801037 4.690337 2.482270 1.080090 16 H 4.581968 2.141519 5.956144 4.957458 2.746328 17 S 3.141201 4.393514 3.510755 2.776237 3.642546 18 O 4.406905 4.080694 4.605152 3.093220 3.452845 19 O 2.493332 4.660664 3.731167 3.705525 4.093398 11 12 13 14 15 11 C 0.000000 12 H 2.683690 0.000000 13 H 4.515074 2.511425 0.000000 14 H 1.080638 2.498809 4.691795 0.000000 15 H 4.055747 5.609338 5.902759 5.136355 0.000000 16 H 1.081558 3.763462 5.492265 1.803777 3.774323 17 S 4.098856 3.660397 3.946624 4.735897 4.035542 18 O 4.442730 4.724195 5.302338 5.190042 3.657341 19 O 3.437891 2.336495 3.168527 3.790806 4.780741 16 17 18 19 16 H 0.000000 17 S 4.667589 0.000000 18 O 4.710337 1.426761 0.000000 19 O 4.257144 1.470522 2.632100 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 -0.225330 -1.284168 1.577844 2 6 0 -0.282282 0.095672 1.445948 3 6 0 0.773731 0.799419 0.684611 4 6 0 1.423507 -0.000067 -0.387311 5 6 0 0.927974 -1.394828 -0.527359 6 6 0 0.404058 -2.056357 0.578902 7 1 0 1.889738 2.608342 0.452310 8 1 0 -0.763031 -1.786330 2.382591 9 1 0 -0.841529 0.697238 2.163292 10 6 0 1.118083 2.062936 0.974598 11 6 0 2.395741 0.463311 -1.184956 12 1 0 1.238405 -1.946898 -1.416605 13 1 0 0.345915 -3.139218 0.605545 14 1 0 2.855870 -0.123487 -1.967086 15 1 0 0.643038 2.643582 1.751629 16 1 0 2.798546 1.464517 -1.113524 17 16 0 -1.619879 0.119901 -0.438312 18 8 0 -1.886991 1.507882 -0.632754 19 8 0 -0.795732 -0.814341 -1.219599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957426 1.1002710 0.9356163 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 349.4591921160 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_ts_exo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999757 -0.001932 0.001734 -0.021891 Ang= -2.53 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) = 0.956698192482E-02 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 1.0003 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 -0.000325838 0.001128122 0.000716148 2 6 0.001001353 -0.000912434 0.001430858 3 6 0.000004493 0.000166346 -0.000086928 4 6 -0.000399455 -0.000241413 -0.000340548 5 6 0.000677363 -0.000580598 0.001681245 6 6 0.000872063 0.000270417 -0.001461449 7 1 0.000007289 -0.000021260 0.000006454 8 1 -0.000101917 -0.000027455 -0.000073511 9 1 -0.000028185 0.000044187 0.000227405 10 6 -0.000041655 0.000019495 -0.000036185 11 6 0.000070597 0.000058362 0.000042574 12 1 -0.000784732 0.000205131 -0.000118193 13 1 -0.000157053 -0.000010812 -0.000078000 14 1 -0.000009665 0.000005039 -0.000011118 15 1 0.000007186 0.000005898 -0.000003548 16 1 0.000016142 -0.000020963 0.000028499 17 16 0.000149499 -0.000659559 -0.002266687 18 8 0.000001415 -0.000106425 -0.000011626 19 8 -0.000958901 0.000677922 0.000354612 ------------------------------------------------------------------- Cartesian Forces: Max 0.002266687 RMS 0.000601702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001650759 RMS 0.000285885 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02772 0.00193 0.00534 0.00962 0.01217 Eigenvalues --- 0.01447 0.01633 0.01777 0.01874 0.01922 Eigenvalues --- 0.01960 0.02255 0.02437 0.03031 0.03734 Eigenvalues --- 0.04406 0.04465 0.04724 0.05785 0.06156 Eigenvalues --- 0.07217 0.07574 0.08532 0.08594 0.09771 Eigenvalues --- 0.10373 0.10661 0.10731 0.10818 0.12840 Eigenvalues --- 0.14646 0.14983 0.17075 0.25898 0.26113 Eigenvalues --- 0.26747 0.26835 0.26917 0.27671 0.27918 Eigenvalues --- 0.28018 0.33079 0.35092 0.36941 0.39158 Eigenvalues --- 0.44640 0.50834 0.54645 0.60900 0.75537 Eigenvalues --- 0.76446 Eigenvectors required to have negative eigenvalues: R13 R6 D41 D11 D1 1 0.71696 0.37760 -0.17879 -0.17319 0.16384 D42 D31 D12 D4 D34 1 -0.15808 0.15589 -0.15518 0.15063 0.13276 RFO step: Lambda0=5.595167138D-05 Lambda=-1.35549006D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02246753 RMS(Int)= 0.00015932 Iteration 2 RMS(Cart)= 0.00026342 RMS(Int)= 0.00004842 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62162 -0.00082 0.00000 0.00034 0.00038 2.62200 R2 2.66598 0.00075 0.00000 -0.00132 -0.00123 2.66475 R3 2.06050 0.00001 0.00000 0.00004 0.00004 2.06054 R4 2.79658 0.00005 0.00000 -0.00074 -0.00073 2.79585 R5 2.06077 0.00019 0.00000 -0.00013 -0.00013 2.06064 R6 4.36694 0.00165 0.00000 0.03035 0.03032 4.39726 R7 2.80954 -0.00004 0.00000 0.00006 0.00004 2.80958 R8 2.53473 -0.00001 0.00000 0.00024 0.00024 2.53497 R9 2.80961 -0.00024 0.00000 0.00165 0.00162 2.81124 R10 2.53265 0.00004 0.00000 -0.00043 -0.00043 2.53222 R11 2.62931 -0.00113 0.00000 0.00392 0.00397 2.63328 R12 2.06310 -0.00029 0.00000 -0.00045 -0.00045 2.06265 R13 3.67761 0.00026 0.00000 -0.07104 -0.07106 3.60655 R14 2.04988 0.00000 0.00000 -0.00069 -0.00069 2.04919 R15 2.04030 -0.00001 0.00000 -0.00012 -0.00012 2.04018 R16 2.04107 0.00000 0.00000 -0.00006 -0.00006 2.04101 R17 2.04211 0.00000 0.00000 -0.00004 -0.00004 2.04207 R18 2.04385 -0.00001 0.00000 -0.00002 -0.00002 2.04383 R19 2.69619 -0.00010 0.00000 -0.00130 -0.00130 2.69489 R20 2.77888 -0.00132 0.00000 0.00175 0.00168 2.78056 A1 2.08909 -0.00013 0.00000 -0.00051 -0.00053 2.08857 A2 2.10365 0.00007 0.00000 -0.00036 -0.00036 2.10329 A3 2.08348 0.00005 0.00000 0.00042 0.00042 2.08390 A4 2.08587 0.00010 0.00000 0.00320 0.00308 2.08896 A5 2.10271 -0.00006 0.00000 -0.00048 -0.00043 2.10228 A6 1.68274 -0.00006 0.00000 -0.00464 -0.00463 1.67812 A7 2.02866 -0.00001 0.00000 -0.00023 -0.00019 2.02847 A8 1.55937 -0.00028 0.00000 -0.01199 -0.01194 1.54743 A9 1.80672 0.00026 0.00000 0.01012 0.01007 1.81679 A10 2.01204 -0.00011 0.00000 -0.00063 -0.00074 2.01130 A11 2.11756 0.00009 0.00000 0.00115 0.00120 2.11876 A12 2.15343 0.00003 0.00000 -0.00042 -0.00037 2.15305 A13 2.01165 0.00000 0.00000 -0.00219 -0.00234 2.00930 A14 2.16545 -0.00008 0.00000 0.00158 0.00165 2.16711 A15 2.10606 0.00008 0.00000 0.00059 0.00066 2.10671 A16 2.09051 0.00016 0.00000 -0.00453 -0.00476 2.08574 A17 2.04466 -0.00002 0.00000 0.00183 0.00194 2.04660 A18 1.61970 -0.00006 0.00000 0.01569 0.01574 1.63544 A19 2.11094 -0.00005 0.00000 0.00093 0.00104 2.11197 A20 1.66204 0.00023 0.00000 0.01605 0.01611 1.67816 A21 1.68399 -0.00045 0.00000 -0.02584 -0.02589 1.65811 A22 2.06092 0.00004 0.00000 -0.00291 -0.00292 2.05800 A23 2.10029 -0.00004 0.00000 0.00186 0.00186 2.10215 A24 2.11103 -0.00002 0.00000 0.00021 0.00020 2.11123 A25 2.15886 -0.00003 0.00000 0.00000 0.00000 2.15887 A26 2.15200 0.00002 0.00000 -0.00007 -0.00007 2.15193 A27 1.97228 0.00000 0.00000 0.00007 0.00007 1.97235 A28 2.15543 0.00001 0.00000 0.00018 0.00018 2.15561 A29 2.15427 -0.00001 0.00000 -0.00018 -0.00018 2.15408 A30 1.97348 0.00000 0.00000 0.00000 0.00000 1.97349 A31 1.80255 0.00006 0.00000 0.00005 0.00007 1.80262 A32 1.67313 -0.00007 0.00000 -0.00274 -0.00285 1.67028 A33 2.27912 0.00006 0.00000 0.00604 0.00609 2.28521 A34 2.09084 0.00016 0.00000 0.00466 0.00462 2.09546 D1 -0.49178 0.00003 0.00000 -0.00155 -0.00153 -0.49331 D2 3.04618 -0.00006 0.00000 -0.00869 -0.00866 3.03752 D3 1.12945 -0.00032 0.00000 -0.01764 -0.01759 1.11186 D4 2.77709 0.00018 0.00000 0.00259 0.00258 2.77967 D5 0.03187 0.00009 0.00000 -0.00455 -0.00455 0.02732 D6 -1.88486 -0.00017 0.00000 -0.01350 -0.01348 -1.89835 D7 -0.02109 0.00003 0.00000 0.00190 0.00189 -0.01920 D8 -3.00572 0.00013 0.00000 0.00789 0.00785 -2.99787 D9 2.99470 -0.00011 0.00000 -0.00225 -0.00223 2.99247 D10 0.01007 -0.00002 0.00000 0.00374 0.00373 0.01381 D11 0.48916 -0.00006 0.00000 -0.01838 -0.01842 0.47075 D12 -2.63418 -0.00008 0.00000 -0.02408 -0.02410 -2.65828 D13 -3.03245 0.00002 0.00000 -0.01165 -0.01167 -3.04412 D14 0.12739 0.00000 0.00000 -0.01734 -0.01736 0.11004 D15 -1.20384 0.00017 0.00000 -0.00641 -0.00644 -1.21028 D16 1.95600 0.00015 0.00000 -0.01210 -0.01212 1.94388 D17 3.04402 -0.00001 0.00000 -0.00999 -0.00996 3.03406 D18 -0.89830 0.00004 0.00000 -0.00454 -0.00450 -0.90280 D19 -1.15116 0.00005 0.00000 -0.00847 -0.00845 -1.15961 D20 1.18970 0.00011 0.00000 -0.00303 -0.00299 1.18671 D21 0.88854 -0.00001 0.00000 -0.01077 -0.01077 0.87776 D22 -3.05379 0.00005 0.00000 -0.00532 -0.00531 -3.05910 D23 -0.01164 0.00002 0.00000 0.03542 0.03541 0.02378 D24 3.13785 0.00004 0.00000 0.03941 0.03942 -3.10592 D25 3.11129 0.00004 0.00000 0.04127 0.04124 -3.13066 D26 -0.02242 0.00007 0.00000 0.04525 0.04524 0.02283 D27 3.12882 0.00000 0.00000 0.00506 0.00505 3.13387 D28 -0.02318 0.00001 0.00000 0.00565 0.00564 -0.01754 D29 0.00699 -0.00003 0.00000 -0.00111 -0.00111 0.00588 D30 3.13818 -0.00001 0.00000 -0.00052 -0.00052 3.13766 D31 -0.48606 0.00002 0.00000 -0.03585 -0.03583 -0.52188 D32 2.94184 -0.00027 0.00000 -0.02940 -0.02938 2.91245 D33 1.21825 0.00027 0.00000 -0.00866 -0.00863 1.20962 D34 2.64794 0.00000 0.00000 -0.03969 -0.03968 2.60826 D35 -0.20735 -0.00030 0.00000 -0.03323 -0.03323 -0.24059 D36 -1.93094 0.00024 0.00000 -0.01250 -0.01248 -1.94342 D37 -3.13214 0.00000 0.00000 -0.00056 -0.00057 -3.13272 D38 0.00636 0.00002 0.00000 0.00120 0.00119 0.00755 D39 0.01774 0.00003 0.00000 0.00364 0.00366 0.02140 D40 -3.12694 0.00004 0.00000 0.00541 0.00542 -3.12152 D41 0.51816 -0.00004 0.00000 0.01637 0.01632 0.53448 D42 -2.78141 -0.00014 0.00000 0.01050 0.01048 -2.77093 D43 -2.92080 0.00027 0.00000 0.00977 0.00973 -2.91107 D44 0.06282 0.00017 0.00000 0.00390 0.00389 0.06671 D45 -1.16177 -0.00013 0.00000 -0.01056 -0.01061 -1.17238 D46 1.82185 -0.00023 0.00000 -0.01644 -0.01645 1.80539 D47 -0.97898 -0.00011 0.00000 -0.00616 -0.00629 -0.98527 D48 1.11978 0.00007 0.00000 -0.00687 -0.00678 1.11300 D49 -3.03385 -0.00002 0.00000 -0.00747 -0.00747 -3.04132 D50 -0.12427 0.00000 0.00000 0.00831 0.00836 -0.11591 D51 1.84932 0.00005 0.00000 0.00858 0.00858 1.85790 Item Value Threshold Converged? Maximum Force 0.001651 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.087248 0.001800 NO RMS Displacement 0.022481 0.001200 NO Predicted change in Energy=-4.117296D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096964 -1.359473 1.530107 2 6 0 -0.329881 0.004996 1.434545 3 6 0 0.637876 0.865201 0.718714 4 6 0 1.425164 0.185661 -0.343770 5 6 0 1.099488 -1.251171 -0.549994 6 6 0 0.645024 -2.012946 0.524682 7 1 0 1.486779 2.819611 0.541061 8 1 0 -0.582786 -1.950932 2.306704 9 1 0 -0.981802 0.505862 2.150923 10 6 0 0.787879 2.160491 1.033681 11 6 0 2.376160 0.783415 -1.074439 12 1 0 1.487100 -1.727136 -1.452545 13 1 0 0.722609 -3.094501 0.514272 14 1 0 2.936659 0.281136 -1.849867 15 1 0 0.212897 2.653966 1.803357 16 1 0 2.660714 1.819299 -0.949072 17 16 0 -1.598989 -0.094606 -0.513286 18 8 0 -2.053363 1.247161 -0.677269 19 8 0 -0.623772 -0.883030 -1.282951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387501 0.000000 3 C 2.479420 1.479499 0.000000 4 C 2.866309 2.505040 1.486765 0.000000 5 C 2.402092 2.749445 2.510326 1.487643 0.000000 6 C 1.410125 2.418756 2.884689 2.489318 1.393473 7 H 4.577247 3.467076 2.138203 2.779283 4.232217 8 H 1.090389 2.156450 3.455768 3.952455 3.388279 9 H 2.155882 1.090443 2.191735 3.481308 3.835869 10 C 3.663268 2.460942 1.341447 2.490674 3.774197 11 C 4.182340 3.771417 2.498743 1.339992 2.458551 12 H 3.397153 3.825832 3.486511 2.211789 1.091505 13 H 2.171161 3.400223 3.965881 3.462554 2.161611 14 H 4.828943 4.640463 3.496161 2.135898 2.722652 15 H 4.034647 2.729042 2.134652 3.488879 4.644825 16 H 4.884230 4.232845 2.789926 2.135824 3.467632 17 S 2.833977 2.326930 2.728117 3.041840 2.936115 18 O 3.936311 2.995517 3.055721 3.652144 4.024715 19 O 2.901349 2.873978 2.941893 2.494454 1.908502 6 7 8 9 10 6 C 0.000000 7 H 4.905347 0.000000 8 H 2.164940 5.491690 0.000000 9 H 3.411103 3.746862 2.493856 0.000000 10 C 4.206788 1.079617 4.516980 2.667920 0.000000 11 C 3.657001 2.747168 5.259671 4.664322 2.977103 12 H 2.167996 4.964611 4.297262 4.905786 4.667319 13 H 1.084383 5.963337 2.494918 4.306537 5.281002 14 H 4.019066 3.776578 5.886060 5.604566 4.057595 15 H 4.858170 1.801000 4.700166 2.482430 1.080057 16 H 4.573954 2.144585 5.944325 4.960142 2.748678 17 S 3.129378 4.373359 3.525756 2.799910 3.629836 18 O 4.399350 4.060730 4.614595 3.113910 3.440084 19 O 2.480745 4.635838 3.745360 3.721385 4.077078 11 12 13 14 15 11 C 0.000000 12 H 2.690029 0.000000 13 H 4.505159 2.514459 0.000000 14 H 1.080617 2.508434 4.678258 0.000000 15 H 4.057139 5.605225 5.913241 5.137630 0.000000 16 H 1.081546 3.769357 5.481154 1.803752 3.776817 17 S 4.109455 3.615426 3.930021 4.743389 4.025471 18 O 4.471406 4.688536 5.289217 5.216177 3.642601 19 O 3.438038 2.279705 3.151723 3.788581 4.768192 16 17 18 19 16 H 0.000000 17 S 4.690204 0.000000 18 O 4.756442 1.426073 0.000000 19 O 4.266369 1.471410 2.635962 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 -0.214272 -1.278422 1.590162 2 6 0 -0.270923 0.101543 1.457332 3 6 0 0.772225 0.806331 0.680135 4 6 0 1.422512 -0.000787 -0.385772 5 6 0 0.904641 -1.387629 -0.532608 6 6 0 0.396743 -2.052131 0.581951 7 1 0 1.861046 2.626334 0.408163 8 1 0 -0.742586 -1.778525 2.402400 9 1 0 -0.823786 0.703959 2.178792 10 6 0 1.101820 2.079106 0.946392 11 6 0 2.414280 0.445715 -1.168466 12 1 0 1.191683 -1.935928 -1.431696 13 1 0 0.332267 -3.134353 0.604891 14 1 0 2.874099 -0.147765 -1.945693 15 1 0 0.626283 2.665602 1.718667 16 1 0 2.836033 1.438353 -1.087613 17 16 0 -1.616653 0.114185 -0.440945 18 8 0 -1.898313 1.498816 -0.633685 19 8 0 -0.783031 -0.817190 -1.217257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2974783 1.1013150 0.9361894 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 349.5920862308 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_ts_exo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002701 0.000149 -0.000414 Ang= 0.31 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) = 0.954584203799E-02 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 1.0003 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 0.000380937 -0.000489257 -0.000612220 2 6 -0.000184782 0.000213966 -0.000422458 3 6 -0.000164210 0.000078166 0.000168486 4 6 0.000350525 0.000235965 -0.000022981 5 6 -0.000660021 0.000016266 -0.000763334 6 6 -0.000394060 0.000095856 0.000836744 7 1 -0.000017380 -0.000012323 -0.000000707 8 1 0.000050127 0.000020862 0.000009207 9 1 0.000020636 -0.000051824 0.000010218 10 6 0.000105481 -0.000056411 0.000003095 11 6 -0.000037923 -0.000004706 0.000106092 12 1 0.000598861 -0.000201577 0.000066025 13 1 0.000108298 0.000053729 0.000063939 14 1 0.000001763 -0.000008868 0.000005988 15 1 0.000007285 -0.000008959 -0.000002688 16 1 -0.000018181 0.000003181 -0.000000328 17 16 -0.000817142 0.000477890 0.000632686 18 8 0.000162078 0.000038640 0.000001547 19 8 0.000507708 -0.000400595 -0.000079312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836744 RMS 0.000306273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000808966 RMS 0.000147465 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02998 0.00205 0.00524 0.00959 0.01218 Eigenvalues --- 0.01444 0.01641 0.01781 0.01883 0.01923 Eigenvalues --- 0.01957 0.02280 0.02454 0.03126 0.03740 Eigenvalues --- 0.04406 0.04468 0.04768 0.05785 0.06157 Eigenvalues --- 0.07231 0.07568 0.08532 0.08594 0.09758 Eigenvalues --- 0.10370 0.10660 0.10731 0.10818 0.12814 Eigenvalues --- 0.14607 0.14978 0.17074 0.25895 0.26112 Eigenvalues --- 0.26745 0.26835 0.26916 0.27669 0.27918 Eigenvalues --- 0.28018 0.33070 0.35081 0.36943 0.39141 Eigenvalues --- 0.44633 0.50834 0.54629 0.60887 0.75533 Eigenvalues --- 0.76444 Eigenvectors required to have negative eigenvalues: R13 R6 D41 D31 D42 1 0.73001 0.35899 -0.18432 0.17444 -0.16527 D34 D1 D11 D4 D12 1 0.15594 0.15355 -0.14991 0.14518 -0.12981 RFO step: Lambda0=6.142305212D-06 Lambda=-3.00892417D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00496743 RMS(Int)= 0.00002128 Iteration 2 RMS(Cart)= 0.00002167 RMS(Int)= 0.00000374 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62200 0.00024 0.00000 -0.00066 -0.00066 2.62134 R2 2.66475 -0.00063 0.00000 -0.00048 -0.00048 2.66427 R3 2.06054 -0.00003 0.00000 0.00011 0.00011 2.06065 R4 2.79585 -0.00006 0.00000 -0.00033 -0.00033 2.79552 R5 2.06064 -0.00003 0.00000 0.00001 0.00001 2.06065 R6 4.39726 -0.00026 0.00000 -0.00046 -0.00046 4.39680 R7 2.80958 0.00007 0.00000 0.00044 0.00044 2.81002 R8 2.53497 -0.00006 0.00000 -0.00007 -0.00007 2.53490 R9 2.81124 0.00028 0.00000 0.00016 0.00015 2.81139 R10 2.53222 -0.00010 0.00000 -0.00004 -0.00004 2.53218 R11 2.63328 0.00035 0.00000 -0.00122 -0.00122 2.63207 R12 2.06265 0.00025 0.00000 0.00049 0.00049 2.06313 R13 3.60655 0.00002 0.00000 0.02022 0.02022 3.62676 R14 2.04919 -0.00005 0.00000 0.00008 0.00008 2.04927 R15 2.04018 -0.00002 0.00000 -0.00004 -0.00004 2.04014 R16 2.04101 -0.00001 0.00000 -0.00003 -0.00003 2.04098 R17 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R18 2.04383 0.00000 0.00000 0.00003 0.00003 2.04385 R19 2.69489 -0.00002 0.00000 0.00041 0.00041 2.69530 R20 2.78056 0.00081 0.00000 0.00054 0.00054 2.78110 A1 2.08857 0.00017 0.00000 0.00106 0.00105 2.08962 A2 2.10329 -0.00008 0.00000 -0.00031 -0.00031 2.10298 A3 2.08390 -0.00008 0.00000 -0.00047 -0.00047 2.08344 A4 2.08896 -0.00010 0.00000 -0.00019 -0.00020 2.08876 A5 2.10228 0.00005 0.00000 -0.00045 -0.00044 2.10183 A6 1.67812 0.00007 0.00000 0.00129 0.00129 1.67941 A7 2.02847 0.00000 0.00000 0.00052 0.00052 2.02899 A8 1.54743 0.00019 0.00000 0.00140 0.00140 1.54883 A9 1.81679 -0.00014 0.00000 -0.00232 -0.00232 1.81448 A10 2.01130 0.00003 0.00000 0.00018 0.00018 2.01147 A11 2.11876 0.00006 0.00000 0.00021 0.00021 2.11897 A12 2.15305 -0.00009 0.00000 -0.00041 -0.00041 2.15264 A13 2.00930 -0.00005 0.00000 0.00075 0.00075 2.01005 A14 2.16711 -0.00005 0.00000 -0.00071 -0.00071 2.16639 A15 2.10671 0.00010 0.00000 -0.00006 -0.00006 2.10665 A16 2.08574 -0.00015 0.00000 0.00032 0.00031 2.08606 A17 2.04660 0.00004 0.00000 -0.00082 -0.00082 2.04578 A18 1.63544 0.00003 0.00000 -0.00231 -0.00231 1.63313 A19 2.11197 0.00004 0.00000 -0.00079 -0.00079 2.11119 A20 1.67816 -0.00007 0.00000 -0.00561 -0.00561 1.67255 A21 1.65811 0.00030 0.00000 0.01234 0.01234 1.67045 A22 2.05800 0.00004 0.00000 0.00066 0.00066 2.05866 A23 2.10215 -0.00001 0.00000 -0.00034 -0.00034 2.10181 A24 2.11123 -0.00001 0.00000 -0.00001 -0.00001 2.11122 A25 2.15887 0.00000 0.00000 -0.00002 -0.00002 2.15885 A26 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A27 1.97235 0.00001 0.00000 0.00001 0.00001 1.97237 A28 2.15561 0.00000 0.00000 0.00003 0.00003 2.15564 A29 2.15408 -0.00001 0.00000 -0.00008 -0.00008 2.15400 A30 1.97349 0.00001 0.00000 0.00006 0.00006 1.97355 A31 1.80262 -0.00001 0.00000 -0.00118 -0.00119 1.80143 A32 1.67028 -0.00019 0.00000 -0.00246 -0.00248 1.66780 A33 2.28521 0.00002 0.00000 -0.00437 -0.00438 2.28084 A34 2.09546 0.00006 0.00000 0.00131 0.00130 2.09676 D1 -0.49331 -0.00006 0.00000 0.00375 0.00375 -0.48956 D2 3.03752 0.00008 0.00000 0.00400 0.00400 3.04152 D3 1.11186 0.00019 0.00000 0.00608 0.00608 1.11795 D4 2.77967 -0.00015 0.00000 0.00132 0.00131 2.78098 D5 0.02732 -0.00001 0.00000 0.00157 0.00157 0.02888 D6 -1.89835 0.00010 0.00000 0.00365 0.00365 -1.89470 D7 -0.01920 -0.00004 0.00000 -0.00269 -0.00269 -0.02190 D8 -2.99787 -0.00009 0.00000 -0.00481 -0.00481 -3.00268 D9 2.99247 0.00005 0.00000 -0.00027 -0.00027 2.99220 D10 0.01381 -0.00001 0.00000 -0.00239 -0.00239 0.01141 D11 0.47075 0.00003 0.00000 0.00008 0.00008 0.47082 D12 -2.65828 0.00010 0.00000 0.00221 0.00221 -2.65607 D13 -3.04412 -0.00009 0.00000 -0.00037 -0.00037 -3.04449 D14 0.11004 -0.00002 0.00000 0.00177 0.00177 0.11181 D15 -1.21028 -0.00015 0.00000 -0.00220 -0.00220 -1.21248 D16 1.94388 -0.00008 0.00000 -0.00007 -0.00007 1.94381 D17 3.03406 0.00014 0.00000 0.01106 0.01106 3.04512 D18 -0.90280 0.00007 0.00000 0.00479 0.00480 -0.89800 D19 -1.15961 0.00006 0.00000 0.01106 0.01106 -1.14855 D20 1.18671 -0.00001 0.00000 0.00479 0.00480 1.19151 D21 0.87776 0.00010 0.00000 0.01175 0.01174 0.88951 D22 -3.05910 0.00003 0.00000 0.00547 0.00548 -3.05362 D23 0.02378 -0.00001 0.00000 -0.00481 -0.00481 0.01897 D24 -3.10592 0.00003 0.00000 -0.00253 -0.00253 -3.10845 D25 -3.13066 -0.00008 0.00000 -0.00699 -0.00699 -3.13764 D26 0.02283 -0.00003 0.00000 -0.00471 -0.00471 0.01812 D27 3.13387 -0.00003 0.00000 -0.00083 -0.00083 3.13304 D28 -0.01754 -0.00003 0.00000 -0.00151 -0.00151 -0.01905 D29 0.00588 0.00004 0.00000 0.00148 0.00148 0.00736 D30 3.13766 0.00004 0.00000 0.00080 0.00080 3.13846 D31 -0.52188 -0.00003 0.00000 0.00612 0.00612 -0.51576 D32 2.91245 0.00025 0.00000 0.01097 0.01097 2.92343 D33 1.20962 -0.00011 0.00000 -0.00168 -0.00168 1.20794 D34 2.60826 -0.00007 0.00000 0.00392 0.00392 2.61219 D35 -0.24059 0.00020 0.00000 0.00877 0.00877 -0.23181 D36 -1.94342 -0.00016 0.00000 -0.00388 -0.00388 -1.94730 D37 -3.13272 -0.00003 0.00000 -0.00094 -0.00094 -3.13365 D38 0.00755 -0.00004 0.00000 -0.00170 -0.00170 0.00585 D39 0.02140 0.00002 0.00000 0.00146 0.00146 0.02286 D40 -3.12152 0.00001 0.00000 0.00069 0.00069 -3.12083 D41 0.53448 0.00007 0.00000 -0.00230 -0.00230 0.53218 D42 -2.77093 0.00013 0.00000 -0.00020 -0.00020 -2.77113 D43 -2.91107 -0.00021 0.00000 -0.00733 -0.00733 -2.91840 D44 0.06671 -0.00016 0.00000 -0.00523 -0.00523 0.06148 D45 -1.17238 0.00011 0.00000 0.00361 0.00361 -1.16877 D46 1.80539 0.00016 0.00000 0.00571 0.00571 1.81111 D47 -0.98527 0.00005 0.00000 0.00736 0.00736 -0.97791 D48 1.11300 -0.00010 0.00000 0.00655 0.00656 1.11956 D49 -3.04132 -0.00002 0.00000 0.00702 0.00702 -3.03431 D50 -0.11591 0.00001 0.00000 -0.00722 -0.00722 -0.12313 D51 1.85790 -0.00019 0.00000 -0.01340 -0.01339 1.84451 Item Value Threshold Converged? Maximum Force 0.000809 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.024258 0.001800 NO RMS Displacement 0.004964 0.001200 NO Predicted change in Energy=-1.200166D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098852 -1.359765 1.527789 2 6 0 -0.331337 0.004481 1.433080 3 6 0 0.636739 0.864529 0.717849 4 6 0 1.423986 0.185337 -0.345214 5 6 0 1.103054 -1.253008 -0.548905 6 6 0 0.646582 -2.013169 0.525229 7 1 0 1.489145 2.817616 0.543163 8 1 0 -0.585999 -1.951542 2.303396 9 1 0 -0.983050 0.504703 2.150106 10 6 0 0.789266 2.158961 1.034970 11 6 0 2.373153 0.784803 -1.076816 12 1 0 1.499936 -1.730847 -1.446737 13 1 0 0.727090 -3.094574 0.517613 14 1 0 2.934524 0.283282 -1.852105 15 1 0 0.215128 2.652311 1.805334 16 1 0 2.654697 1.821690 -0.952836 17 16 0 -1.605066 -0.091145 -0.511644 18 8 0 -2.045031 1.255137 -0.679760 19 8 0 -0.633172 -0.885793 -1.279657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387151 0.000000 3 C 2.478826 1.479327 0.000000 4 C 2.866098 2.505234 1.486998 0.000000 5 C 2.401798 2.750822 2.511190 1.487724 0.000000 6 C 1.409871 2.418973 2.884153 2.489067 1.392829 7 H 4.576214 3.466964 2.138145 2.778912 4.232217 8 H 1.090449 2.155998 3.455329 3.952396 3.387694 9 H 2.155302 1.090449 2.191928 3.481730 3.837452 10 C 3.662384 2.460900 1.341412 2.490576 3.774739 11 C 4.182577 3.771306 2.498462 1.339970 2.458560 12 H 3.397298 3.828612 3.488054 2.211534 1.091764 13 H 2.170759 3.400366 3.965193 3.462362 2.161059 14 H 4.829560 4.640691 3.496045 2.135892 2.722645 15 H 4.033902 2.729139 2.134606 3.488862 4.645683 16 H 4.884382 4.232168 2.789176 2.135768 3.467639 17 S 2.835025 2.326689 2.729588 3.046194 2.947071 18 O 3.936827 2.994158 3.049226 3.645611 4.027202 19 O 2.896878 2.870998 2.943863 2.500480 1.919200 6 7 8 9 10 6 C 0.000000 7 H 4.903745 0.000000 8 H 2.164471 5.490858 0.000000 9 H 3.411100 3.747477 2.492847 0.000000 10 C 4.205575 1.079598 4.516248 2.668558 0.000000 11 C 3.657354 2.745565 5.260229 4.664288 2.976012 12 H 2.167157 4.964709 4.296898 4.909194 4.668461 13 H 1.084425 5.961155 2.493942 4.306322 5.279314 14 H 4.019960 3.774821 5.886995 5.604829 4.056538 15 H 4.857110 1.800978 4.699503 2.483288 1.080041 16 H 4.574204 2.142053 5.944951 4.959426 2.746808 17 S 3.136750 4.375802 3.524773 2.797651 3.631503 18 O 4.402113 4.053059 4.616361 3.114337 3.433721 19 O 2.483215 4.641351 3.738491 3.717413 4.080606 11 12 13 14 15 11 C 0.000000 12 H 2.688465 0.000000 13 H 4.505696 2.513109 0.000000 14 H 1.080617 2.505809 4.679555 0.000000 15 H 4.056038 5.607029 5.911600 5.136562 0.000000 16 H 1.081560 3.768014 5.481564 1.803798 3.774775 17 S 4.112533 3.633739 3.939405 4.748147 4.025921 18 O 4.460854 4.697994 5.295125 5.207194 3.638146 19 O 3.445290 2.300475 3.155821 3.797748 4.770215 16 17 18 19 16 H 0.000000 17 S 4.690327 0.000000 18 O 4.741624 1.426291 0.000000 19 O 4.271692 1.471695 2.633781 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 -0.210405 -1.284954 1.584074 2 6 0 -0.271547 0.094938 1.456211 3 6 0 0.769318 0.805566 0.681604 4 6 0 1.422329 0.004285 -0.387363 5 6 0 0.913985 -1.385986 -0.535873 6 6 0 0.406775 -2.053770 0.576232 7 1 0 1.855049 2.628551 0.417830 8 1 0 -0.738235 -1.789525 2.393939 9 1 0 -0.826314 0.692579 2.180184 10 6 0 1.096892 2.077587 0.953712 11 6 0 2.410780 0.458553 -1.169746 12 1 0 1.212005 -1.933499 -1.432178 13 1 0 0.349176 -3.136432 0.598633 14 1 0 2.873582 -0.130323 -1.948703 15 1 0 0.620210 2.659866 1.728446 16 1 0 2.826099 1.453783 -1.087285 17 16 0 -1.621488 0.113070 -0.438732 18 8 0 -1.893400 1.499788 -0.632082 19 8 0 -0.788668 -0.818717 -1.215951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2968287 1.1013176 0.9351734 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 349.5388587981 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_ts_exo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001537 -0.000279 -0.001268 Ang= -0.23 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) = 0.953654444965E-02 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 1.0003 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 -0.000097215 0.000112895 0.000215082 2 6 -0.000022538 -0.000015339 0.000072765 3 6 0.000017462 0.000007672 -0.000042808 4 6 -0.000081203 -0.000050803 0.000004055 5 6 0.000151669 -0.000047833 0.000171317 6 6 0.000122788 -0.000022917 -0.000256468 7 1 0.000003593 -0.000001053 -0.000001647 8 1 -0.000009887 -0.000000535 0.000003802 9 1 -0.000006863 0.000017408 -0.000003100 10 6 0.000017146 -0.000022976 0.000023675 11 6 -0.000022573 0.000011598 -0.000023979 12 1 -0.000133842 0.000055257 -0.000023220 13 1 -0.000009977 -0.000015590 -0.000009783 14 1 -0.000001896 0.000001185 -0.000000103 15 1 -0.000002102 0.000001521 0.000000113 16 1 -0.000000122 -0.000003971 0.000000273 17 16 0.000292058 -0.000163841 -0.000170491 18 8 -0.000037247 0.000006351 -0.000012822 19 8 -0.000179251 0.000130971 0.000053340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292058 RMS 0.000088048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260910 RMS 0.000043727 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03078 0.00177 0.00501 0.00962 0.01221 Eigenvalues --- 0.01453 0.01643 0.01781 0.01884 0.01933 Eigenvalues --- 0.02000 0.02341 0.02480 0.03270 0.03794 Eigenvalues --- 0.04407 0.04473 0.04853 0.05789 0.06158 Eigenvalues --- 0.07240 0.07571 0.08532 0.08594 0.09761 Eigenvalues --- 0.10382 0.10660 0.10731 0.10818 0.12825 Eigenvalues --- 0.14612 0.14982 0.17075 0.25896 0.26124 Eigenvalues --- 0.26745 0.26835 0.26916 0.27670 0.27919 Eigenvalues --- 0.28018 0.33074 0.35106 0.37225 0.39266 Eigenvalues --- 0.44639 0.50834 0.54636 0.60894 0.75533 Eigenvalues --- 0.76445 Eigenvectors required to have negative eigenvalues: R13 R6 D41 D31 D42 1 0.73114 0.36944 -0.18215 0.17612 -0.16109 D1 D34 D11 D4 D12 1 0.15856 0.15453 -0.15085 0.14729 -0.12907 RFO step: Lambda0=2.520080598D-07 Lambda=-2.74520927D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00514229 RMS(Int)= 0.00000597 Iteration 2 RMS(Cart)= 0.00001019 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62134 -0.00003 0.00000 0.00026 0.00026 2.62159 R2 2.66427 0.00022 0.00000 0.00034 0.00034 2.66461 R3 2.06065 0.00001 0.00000 -0.00007 -0.00007 2.06058 R4 2.79552 0.00000 0.00000 0.00022 0.00021 2.79574 R5 2.06065 0.00001 0.00000 -0.00005 -0.00005 2.06060 R6 4.39680 0.00004 0.00000 -0.00269 -0.00269 4.39411 R7 2.81002 -0.00002 0.00000 0.00000 0.00000 2.81002 R8 2.53490 -0.00001 0.00000 -0.00008 -0.00008 2.53482 R9 2.81139 -0.00006 0.00000 -0.00009 -0.00009 2.81130 R10 2.53218 0.00000 0.00000 0.00003 0.00003 2.53221 R11 2.63207 -0.00009 0.00000 0.00004 0.00004 2.63211 R12 2.06313 -0.00005 0.00000 -0.00018 -0.00018 2.06295 R13 3.62676 -0.00001 0.00000 -0.00259 -0.00259 3.62418 R14 2.04927 0.00001 0.00000 0.00005 0.00005 2.04931 R15 2.04014 0.00000 0.00000 0.00002 0.00002 2.04016 R16 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04098 R17 2.04207 0.00000 0.00000 0.00001 0.00001 2.04209 R18 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.69530 0.00002 0.00000 0.00011 0.00011 2.69541 R20 2.78110 -0.00026 0.00000 -0.00048 -0.00048 2.78061 A1 2.08962 -0.00005 0.00000 -0.00029 -0.00029 2.08933 A2 2.10298 0.00002 0.00000 0.00013 0.00013 2.10311 A3 2.08344 0.00003 0.00000 0.00011 0.00011 2.08355 A4 2.08876 0.00001 0.00000 -0.00080 -0.00080 2.08796 A5 2.10183 -0.00001 0.00000 0.00028 0.00028 2.10211 A6 1.67941 -0.00001 0.00000 0.00036 0.00036 1.67977 A7 2.02899 0.00000 0.00000 0.00012 0.00013 2.02911 A8 1.54883 -0.00006 0.00000 0.00052 0.00052 1.54934 A9 1.81448 0.00005 0.00000 0.00008 0.00008 1.81455 A10 2.01147 0.00000 0.00000 -0.00006 -0.00007 2.01141 A11 2.11897 0.00000 0.00000 -0.00007 -0.00007 2.11890 A12 2.15264 0.00000 0.00000 0.00012 0.00013 2.15277 A13 2.01005 0.00003 0.00000 0.00014 0.00013 2.01019 A14 2.16639 -0.00001 0.00000 -0.00020 -0.00019 2.16620 A15 2.10665 -0.00001 0.00000 0.00008 0.00008 2.10673 A16 2.08606 0.00002 0.00000 0.00050 0.00049 2.08655 A17 2.04578 0.00000 0.00000 -0.00004 -0.00004 2.04574 A18 1.63313 -0.00003 0.00000 -0.00072 -0.00072 1.63242 A19 2.11119 0.00000 0.00000 0.00019 0.00019 2.11137 A20 1.67255 0.00003 0.00000 0.00038 0.00038 1.67293 A21 1.67045 -0.00007 0.00000 -0.00183 -0.00183 1.66862 A22 2.05866 0.00000 0.00000 0.00012 0.00011 2.05877 A23 2.10181 0.00000 0.00000 -0.00009 -0.00009 2.10171 A24 2.11122 0.00000 0.00000 -0.00005 -0.00005 2.11117 A25 2.15885 0.00000 0.00000 -0.00004 -0.00004 2.15881 A26 2.15193 0.00000 0.00000 0.00001 0.00001 2.15193 A27 1.97237 0.00000 0.00000 0.00003 0.00003 1.97240 A28 2.15564 0.00000 0.00000 -0.00003 -0.00003 2.15561 A29 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A30 1.97355 0.00000 0.00000 0.00002 0.00002 1.97357 A31 1.80143 0.00000 0.00000 0.00067 0.00067 1.80210 A32 1.66780 0.00008 0.00000 0.00160 0.00160 1.66940 A33 2.28084 -0.00002 0.00000 0.00014 0.00014 2.28097 A34 2.09676 -0.00002 0.00000 -0.00153 -0.00154 2.09522 D1 -0.48956 0.00000 0.00000 -0.00169 -0.00169 -0.49125 D2 3.04152 -0.00002 0.00000 -0.00057 -0.00057 3.04096 D3 1.11795 -0.00007 0.00000 -0.00099 -0.00099 1.11695 D4 2.78098 0.00003 0.00000 -0.00125 -0.00125 2.77973 D5 0.02888 0.00001 0.00000 -0.00013 -0.00013 0.02876 D6 -1.89470 -0.00005 0.00000 -0.00055 -0.00055 -1.89525 D7 -0.02190 0.00000 0.00000 -0.00082 -0.00082 -0.02272 D8 -3.00268 0.00002 0.00000 -0.00059 -0.00059 -3.00328 D9 2.99220 -0.00002 0.00000 -0.00126 -0.00126 2.99094 D10 0.01141 -0.00001 0.00000 -0.00103 -0.00103 0.01038 D11 0.47082 0.00001 0.00000 0.00580 0.00580 0.47663 D12 -2.65607 0.00000 0.00000 0.00646 0.00646 -2.64961 D13 -3.04449 0.00003 0.00000 0.00477 0.00477 -3.03972 D14 0.11181 0.00002 0.00000 0.00543 0.00543 0.11723 D15 -1.21248 0.00006 0.00000 0.00513 0.00513 -1.20735 D16 1.94381 0.00005 0.00000 0.00579 0.00579 1.94960 D17 3.04512 -0.00002 0.00000 0.00112 0.00112 3.04624 D18 -0.89800 0.00000 0.00000 0.00219 0.00219 -0.89582 D19 -1.14855 -0.00001 0.00000 0.00039 0.00038 -1.14816 D20 1.19151 0.00000 0.00000 0.00145 0.00145 1.19297 D21 0.88951 -0.00002 0.00000 0.00066 0.00066 0.89017 D22 -3.05362 -0.00001 0.00000 0.00173 0.00173 -3.05189 D23 0.01897 -0.00001 0.00000 -0.00693 -0.00693 0.01203 D24 -3.10845 -0.00003 0.00000 -0.00859 -0.00859 -3.11705 D25 -3.13764 0.00000 0.00000 -0.00761 -0.00761 3.13794 D26 0.01812 -0.00001 0.00000 -0.00927 -0.00927 0.00885 D27 3.13304 0.00001 0.00000 -0.00075 -0.00075 3.13229 D28 -0.01905 0.00001 0.00000 -0.00057 -0.00057 -0.01962 D29 0.00736 -0.00001 0.00000 -0.00004 -0.00004 0.00732 D30 3.13846 -0.00001 0.00000 0.00014 0.00014 3.13860 D31 -0.51576 0.00001 0.00000 0.00467 0.00467 -0.51109 D32 2.92343 -0.00006 0.00000 0.00231 0.00231 2.92574 D33 1.20794 0.00003 0.00000 0.00477 0.00477 1.21271 D34 2.61219 0.00002 0.00000 0.00627 0.00627 2.61846 D35 -0.23181 -0.00004 0.00000 0.00391 0.00391 -0.22790 D36 -1.94730 0.00004 0.00000 0.00637 0.00637 -1.94093 D37 -3.13365 0.00001 0.00000 0.00038 0.00038 -3.13328 D38 0.00585 0.00001 0.00000 0.00030 0.00030 0.00615 D39 0.02286 -0.00001 0.00000 -0.00137 -0.00137 0.02149 D40 -3.12083 -0.00001 0.00000 -0.00145 -0.00145 -3.12228 D41 0.53218 -0.00001 0.00000 -0.00056 -0.00057 0.53161 D42 -2.77113 -0.00003 0.00000 -0.00080 -0.00080 -2.77193 D43 -2.91840 0.00005 0.00000 0.00185 0.00185 -2.91655 D44 0.06148 0.00004 0.00000 0.00161 0.00161 0.06309 D45 -1.16877 -0.00001 0.00000 -0.00004 -0.00004 -1.16881 D46 1.81111 -0.00002 0.00000 -0.00028 -0.00028 1.81083 D47 -0.97791 0.00001 0.00000 0.00190 0.00191 -0.97600 D48 1.11956 0.00003 0.00000 0.00235 0.00234 1.12191 D49 -3.03431 0.00002 0.00000 0.00227 0.00227 -3.03203 D50 -0.12313 -0.00001 0.00000 -0.00275 -0.00275 -0.12588 D51 1.84451 0.00006 0.00000 -0.00019 -0.00019 1.84432 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.016379 0.001800 NO RMS Displacement 0.005143 0.001200 NO Predicted change in Energy=-1.246532D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100796 -1.358976 1.528534 2 6 0 -0.333830 0.005178 1.431889 3 6 0 0.637067 0.864408 0.719267 4 6 0 1.422792 0.185682 -0.345221 5 6 0 1.104432 -1.253510 -0.546596 6 6 0 0.647143 -2.012779 0.527850 7 1 0 1.496042 2.815127 0.551095 8 1 0 -0.589435 -1.950352 2.303460 9 1 0 -0.987604 0.505982 2.146586 10 6 0 0.793595 2.157327 1.040397 11 6 0 2.367391 0.787020 -1.081217 12 1 0 1.501745 -1.731880 -1.443837 13 1 0 0.728793 -3.094132 0.521682 14 1 0 2.927529 0.286035 -1.857755 15 1 0 0.220594 2.650207 1.811903 16 1 0 2.646029 1.825010 -0.959937 17 16 0 -1.600985 -0.092068 -0.515344 18 8 0 -2.040202 1.254046 -0.687214 19 8 0 -0.629508 -0.889318 -1.280689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387286 0.000000 3 C 2.478465 1.479440 0.000000 4 C 2.866749 2.505278 1.486999 0.000000 5 C 2.402053 2.750871 2.511258 1.487676 0.000000 6 C 1.410049 2.419038 2.883565 2.489401 1.392852 7 H 4.574759 3.466993 2.138090 2.778980 4.232269 8 H 1.090414 2.156170 3.454974 3.953126 3.387859 9 H 2.155571 1.090421 2.192091 3.481624 3.837402 10 C 3.660956 2.460913 1.341367 2.490624 3.774781 11 C 4.184262 3.771415 2.498351 1.339987 2.458587 12 H 3.397380 3.828382 3.488180 2.211388 1.091668 13 H 2.170884 3.400496 3.964529 3.462707 2.161067 14 H 4.831539 4.640807 3.495965 2.135898 2.722686 15 H 4.032014 2.729097 2.134569 3.488889 4.645718 16 H 4.886237 4.232278 2.788981 2.135786 3.467660 17 S 2.834265 2.325264 2.729100 3.041268 2.944352 18 O 3.936841 2.993655 3.049226 3.640149 4.024467 19 O 2.896869 2.871520 2.946114 2.498531 1.917831 6 7 8 9 10 6 C 0.000000 7 H 4.902025 0.000000 8 H 2.164673 5.489061 0.000000 9 H 3.411285 3.747831 2.493337 0.000000 10 C 4.204038 1.079606 4.514546 2.668944 0.000000 11 C 3.658856 2.745344 5.262325 4.664085 2.975873 12 H 2.167210 4.965387 4.296859 4.908771 4.668922 13 H 1.084449 5.958933 2.494131 4.306641 5.277413 14 H 4.021917 3.774655 5.889496 5.604586 4.056438 15 H 4.855325 1.801001 4.697118 2.483838 1.080039 16 H 4.575772 2.141500 5.947381 4.959195 2.746504 17 S 3.135517 4.379572 3.524501 2.796385 3.635123 18 O 4.401176 4.058991 4.617036 3.114159 3.439617 19 O 2.482502 4.647183 3.738117 3.717702 4.085916 11 12 13 14 15 11 C 0.000000 12 H 2.688065 0.000000 13 H 4.507508 2.513255 0.000000 14 H 1.080625 2.505228 4.682060 0.000000 15 H 4.055903 5.607485 5.909346 5.136458 0.000000 16 H 1.081560 3.767627 5.483516 1.803819 3.774492 17 S 4.103781 3.630155 3.938995 4.738403 4.031662 18 O 4.449745 4.693999 5.294848 5.194763 3.647746 19 O 3.439666 2.297557 3.155112 3.790378 4.776509 16 17 18 19 16 H 0.000000 17 S 4.680810 0.000000 18 O 4.728757 1.426349 0.000000 19 O 4.266099 1.471438 2.633682 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 -0.219314 -1.283060 1.585195 2 6 0 -0.270804 0.097307 1.456753 3 6 0 0.776446 0.799483 0.682827 4 6 0 1.419273 -0.005211 -0.389744 5 6 0 0.902460 -1.392544 -0.536007 6 6 0 0.392083 -2.056392 0.577033 7 1 0 1.881960 2.611244 0.424390 8 1 0 -0.750543 -1.783696 2.395234 9 1 0 -0.821326 0.699349 2.180279 10 6 0 1.118331 2.066773 0.959154 11 6 0 2.404885 0.444514 -1.178339 12 1 0 1.194542 -1.942109 -1.432892 13 1 0 0.327432 -3.138667 0.600042 14 1 0 2.860121 -0.146543 -1.960107 15 1 0 0.649061 2.651420 1.736622 16 1 0 2.825178 1.437877 -1.098623 17 16 0 -1.618833 0.124897 -0.437690 18 8 0 -1.879990 1.513468 -0.632980 19 8 0 -0.795667 -0.815024 -1.214913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2951672 1.1022955 0.9368814 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 349.5731891330 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_ts_exo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000163 -0.000687 0.003759 Ang= -0.44 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) = 0.953559369856E-02 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 1.0003 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 0.000057667 -0.000029637 -0.000020498 2 6 0.000007131 -0.000013812 -0.000047200 3 6 0.000005688 -0.000011707 -0.000003043 4 6 0.000020304 0.000016871 0.000018743 5 6 -0.000036155 0.000021721 -0.000018605 6 6 -0.000027134 -0.000004393 0.000093079 7 1 -0.000000531 0.000000820 0.000002075 8 1 0.000005684 -0.000000878 0.000005132 9 1 0.000007678 0.000011151 0.000016750 10 6 0.000007734 0.000004094 0.000010864 11 6 0.000001614 -0.000003423 -0.000002119 12 1 0.000011060 -0.000015342 -0.000016758 13 1 -0.000003286 0.000002378 -0.000001576 14 1 0.000001731 -0.000000526 0.000000684 15 1 0.000001290 -0.000000238 -0.000000719 16 1 0.000001032 0.000002604 -0.000000063 17 16 -0.000183627 0.000049351 0.000000762 18 8 0.000005685 -0.000001722 0.000006115 19 8 0.000116435 -0.000027310 -0.000043625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183627 RMS 0.000035961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115063 RMS 0.000019149 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02994 0.00156 0.00519 0.00963 0.01214 Eigenvalues --- 0.01433 0.01642 0.01781 0.01883 0.01933 Eigenvalues --- 0.02017 0.02343 0.02482 0.03270 0.03802 Eigenvalues --- 0.04407 0.04472 0.04819 0.05781 0.06142 Eigenvalues --- 0.07246 0.07580 0.08532 0.08594 0.09767 Eigenvalues --- 0.10386 0.10661 0.10731 0.10818 0.12826 Eigenvalues --- 0.14620 0.14983 0.17078 0.25897 0.26126 Eigenvalues --- 0.26745 0.26835 0.26916 0.27670 0.27919 Eigenvalues --- 0.28018 0.33079 0.35114 0.37264 0.39311 Eigenvalues --- 0.44641 0.50835 0.54634 0.60895 0.75534 Eigenvalues --- 0.76441 Eigenvectors required to have negative eigenvalues: R13 R6 D41 D31 D1 1 0.72871 0.37725 -0.17974 0.16926 0.16221 D11 D42 D4 D34 D12 1 -0.15921 -0.15841 0.14927 0.14530 -0.13777 RFO step: Lambda0=2.608100666D-08 Lambda=-4.20828745D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059395 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62159 0.00002 0.00000 -0.00008 -0.00008 2.62151 R2 2.66461 -0.00006 0.00000 -0.00006 -0.00006 2.66455 R3 2.06058 0.00000 0.00000 0.00003 0.00003 2.06061 R4 2.79574 0.00000 0.00000 -0.00006 -0.00006 2.79567 R5 2.06060 0.00001 0.00000 0.00005 0.00005 2.06065 R6 4.39411 0.00007 0.00000 0.00095 0.00095 4.39507 R7 2.81002 -0.00001 0.00000 -0.00008 -0.00008 2.80994 R8 2.53482 0.00001 0.00000 0.00002 0.00002 2.53483 R9 2.81130 0.00001 0.00000 -0.00002 -0.00002 2.81128 R10 2.53221 0.00000 0.00000 0.00000 0.00000 2.53221 R11 2.63211 0.00004 0.00000 0.00001 0.00001 2.63212 R12 2.06295 0.00002 0.00000 0.00008 0.00008 2.06304 R13 3.62418 0.00000 0.00000 0.00082 0.00082 3.62499 R14 2.04931 0.00000 0.00000 -0.00001 -0.00001 2.04930 R15 2.04016 0.00000 0.00000 -0.00001 -0.00001 2.04015 R16 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04097 R17 2.04209 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.04385 0.00000 0.00000 0.00000 0.00000 2.04386 R19 2.69541 0.00000 0.00000 -0.00004 -0.00004 2.69537 R20 2.78061 0.00012 0.00000 0.00019 0.00019 2.78080 A1 2.08933 0.00001 0.00000 -0.00004 -0.00004 2.08928 A2 2.10311 0.00000 0.00000 0.00003 0.00003 2.10314 A3 2.08355 -0.00001 0.00000 0.00001 0.00001 2.08356 A4 2.08796 -0.00001 0.00000 -0.00001 -0.00001 2.08795 A5 2.10211 0.00000 0.00000 0.00005 0.00005 2.10216 A6 1.67977 0.00002 0.00000 0.00006 0.00006 1.67983 A7 2.02911 0.00000 0.00000 -0.00015 -0.00015 2.02896 A8 1.54934 0.00003 0.00000 0.00054 0.00054 1.54988 A9 1.81455 -0.00002 0.00000 -0.00030 -0.00030 1.81425 A10 2.01141 0.00000 0.00000 0.00003 0.00003 2.01144 A11 2.11890 0.00000 0.00000 -0.00005 -0.00005 2.11885 A12 2.15277 0.00000 0.00000 0.00000 0.00000 2.15278 A13 2.01019 -0.00001 0.00000 -0.00009 -0.00009 2.01009 A14 2.16620 0.00001 0.00000 0.00007 0.00007 2.16627 A15 2.10673 0.00000 0.00000 0.00002 0.00002 2.10675 A16 2.08655 -0.00001 0.00000 0.00003 0.00003 2.08659 A17 2.04574 0.00000 0.00000 0.00002 0.00002 2.04576 A18 1.63242 0.00001 0.00000 -0.00054 -0.00054 1.63187 A19 2.11137 0.00000 0.00000 -0.00004 -0.00004 2.11134 A20 1.67293 0.00001 0.00000 0.00040 0.00040 1.67333 A21 1.66862 0.00000 0.00000 0.00006 0.00006 1.66868 A22 2.05877 -0.00001 0.00000 -0.00003 -0.00003 2.05874 A23 2.10171 0.00000 0.00000 0.00002 0.00002 2.10173 A24 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A25 2.15881 0.00000 0.00000 0.00001 0.00001 2.15883 A26 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A27 1.97240 0.00000 0.00000 -0.00002 -0.00002 1.97238 A28 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A29 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A30 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A31 1.80210 0.00001 0.00000 -0.00051 -0.00051 1.80158 A32 1.66940 -0.00006 0.00000 -0.00067 -0.00067 1.66873 A33 2.28097 0.00001 0.00000 -0.00001 -0.00001 2.28096 A34 2.09522 0.00003 0.00000 0.00070 0.00070 2.09592 D1 -0.49125 -0.00002 0.00000 -0.00028 -0.00028 -0.49153 D2 3.04096 0.00001 0.00000 0.00008 0.00008 3.04103 D3 1.11695 0.00002 0.00000 0.00038 0.00038 1.11733 D4 2.77973 -0.00002 0.00000 -0.00028 -0.00028 2.77945 D5 0.02876 0.00001 0.00000 0.00007 0.00007 0.02883 D6 -1.89525 0.00002 0.00000 0.00038 0.00038 -1.89487 D7 -0.02272 0.00001 0.00000 0.00027 0.00027 -0.02245 D8 -3.00328 0.00001 0.00000 0.00036 0.00036 -3.00292 D9 2.99094 0.00001 0.00000 0.00027 0.00027 2.99121 D10 0.01038 0.00001 0.00000 0.00036 0.00036 0.01074 D11 0.47663 0.00002 0.00000 0.00008 0.00008 0.47671 D12 -2.64961 0.00003 0.00000 0.00052 0.00052 -2.64909 D13 -3.03972 -0.00002 0.00000 -0.00022 -0.00022 -3.03994 D14 0.11723 -0.00001 0.00000 0.00022 0.00022 0.11745 D15 -1.20735 -0.00002 0.00000 -0.00030 -0.00030 -1.20765 D16 1.94960 -0.00001 0.00000 0.00014 0.00014 1.94974 D17 3.04624 0.00000 0.00000 -0.00100 -0.00100 3.04524 D18 -0.89582 -0.00001 0.00000 -0.00148 -0.00148 -0.89730 D19 -1.14816 0.00000 0.00000 -0.00095 -0.00095 -1.14911 D20 1.19297 -0.00001 0.00000 -0.00143 -0.00143 1.19154 D21 0.89017 0.00000 0.00000 -0.00099 -0.00099 0.88918 D22 -3.05189 -0.00001 0.00000 -0.00147 -0.00147 -3.05336 D23 0.01203 0.00000 0.00000 0.00013 0.00013 0.01216 D24 -3.11705 0.00000 0.00000 0.00004 0.00004 -3.11701 D25 3.13794 -0.00001 0.00000 -0.00032 -0.00032 3.13762 D26 0.00885 -0.00001 0.00000 -0.00041 -0.00041 0.00845 D27 3.13229 0.00000 0.00000 -0.00029 -0.00029 3.13200 D28 -0.01962 0.00000 0.00000 -0.00032 -0.00032 -0.01994 D29 0.00732 0.00000 0.00000 0.00018 0.00018 0.00750 D30 3.13860 0.00000 0.00000 0.00015 0.00015 3.13875 D31 -0.51109 -0.00001 0.00000 -0.00016 -0.00016 -0.51125 D32 2.92574 0.00000 0.00000 -0.00022 -0.00022 2.92552 D33 1.21271 0.00000 0.00000 0.00000 0.00000 1.21270 D34 2.61846 -0.00001 0.00000 -0.00007 -0.00007 2.61839 D35 -0.22790 0.00000 0.00000 -0.00013 -0.00013 -0.22803 D36 -1.94093 0.00000 0.00000 0.00008 0.00008 -1.94085 D37 -3.13328 0.00000 0.00000 -0.00003 -0.00003 -3.13330 D38 0.00615 0.00000 0.00000 0.00001 0.00001 0.00616 D39 0.02149 0.00000 0.00000 -0.00012 -0.00012 0.02136 D40 -3.12228 0.00000 0.00000 -0.00008 -0.00009 -3.12236 D41 0.53161 0.00001 0.00000 -0.00003 -0.00003 0.53158 D42 -2.77193 0.00001 0.00000 -0.00012 -0.00012 -2.77205 D43 -2.91655 0.00000 0.00000 0.00004 0.00004 -2.91651 D44 0.06309 0.00000 0.00000 -0.00005 -0.00005 0.06304 D45 -1.16881 0.00000 0.00000 0.00036 0.00036 -1.16845 D46 1.81083 0.00000 0.00000 0.00027 0.00027 1.81110 D47 -0.97600 -0.00001 0.00000 -0.00190 -0.00191 -0.97791 D48 1.12191 -0.00002 0.00000 -0.00190 -0.00190 1.12001 D49 -3.03203 -0.00001 0.00000 -0.00185 -0.00185 -3.03389 D50 -0.12588 0.00002 0.00000 0.00198 0.00198 -0.12390 D51 1.84432 -0.00002 0.00000 0.00060 0.00060 1.84492 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003812 0.001800 NO RMS Displacement 0.000594 0.001200 YES Predicted change in Energy=-1.973755D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100719 -1.358835 1.528472 2 6 0 -0.333871 0.005236 1.431528 3 6 0 0.637084 0.864413 0.718995 4 6 0 1.423054 0.185662 -0.345239 5 6 0 1.104644 -1.253520 -0.546537 6 6 0 0.647227 -2.012734 0.527900 7 1 0 1.496456 2.815014 0.551332 8 1 0 -0.589261 -1.950112 2.303553 9 1 0 -0.987613 0.506214 2.146174 10 6 0 0.793782 2.157261 1.040361 11 6 0 2.367792 0.786907 -1.081133 12 1 0 1.501964 -1.731994 -1.443774 13 1 0 0.728735 -3.094094 0.521728 14 1 0 2.928103 0.285819 -1.857476 15 1 0 0.220682 2.650136 1.811793 16 1 0 2.646401 1.824917 -0.959932 17 16 0 -1.602119 -0.092534 -0.515570 18 8 0 -2.042219 1.253427 -0.686210 19 8 0 -0.629329 -0.888178 -1.281110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387244 0.000000 3 C 2.478394 1.479407 0.000000 4 C 2.866731 2.505243 1.486958 0.000000 5 C 2.402010 2.750733 2.511140 1.487666 0.000000 6 C 1.410019 2.418946 2.883504 2.489422 1.392857 7 H 4.574580 3.466943 2.138100 2.778978 4.232233 8 H 1.090427 2.156162 3.454894 3.953105 3.387856 9 H 2.155584 1.090447 2.191982 3.481552 3.837302 10 C 3.660780 2.460859 1.341375 2.490597 3.774693 11 C 4.184232 3.771401 2.498363 1.339988 2.458593 12 H 3.397365 3.828266 3.488110 2.211427 1.091712 13 H 2.170864 3.400398 3.964478 3.462731 2.161067 14 H 4.831490 4.640771 3.495960 2.135899 2.722706 15 H 4.031800 2.729034 2.134574 3.488856 4.645604 16 H 4.886215 4.232298 2.789035 2.135786 3.467663 17 S 2.834754 2.325769 2.730188 3.042709 2.945406 18 O 3.936769 2.993534 3.050344 3.642047 4.025796 19 O 2.897361 2.871217 2.945470 2.498252 1.918263 6 7 8 9 10 6 C 0.000000 7 H 4.901926 0.000000 8 H 2.164664 5.488799 0.000000 9 H 3.411247 3.747622 2.493389 0.000000 10 C 4.203921 1.079601 4.514307 2.668735 0.000000 11 C 3.658869 2.745430 5.262275 4.664015 2.975923 12 H 2.167231 4.965456 4.296889 4.908695 4.668913 13 H 1.084445 5.958844 2.494134 4.306609 5.277304 14 H 4.021909 3.774757 5.889431 5.604517 4.056486 15 H 4.855170 1.800984 4.696820 2.483584 1.080035 16 H 4.575795 2.141631 5.947326 4.959125 2.746602 17 S 3.136169 4.381013 3.524760 2.796604 3.636322 18 O 4.401703 4.061069 4.616538 3.113345 3.441056 19 O 2.483292 4.646550 3.738866 3.717387 4.085238 11 12 13 14 15 11 C 0.000000 12 H 2.688127 0.000000 13 H 4.507532 2.513245 0.000000 14 H 1.080623 2.505312 4.682055 0.000000 15 H 4.055949 5.607447 5.909193 5.136502 0.000000 16 H 1.081562 3.767685 5.483560 1.803819 3.774593 17 S 4.105298 3.631078 3.939319 4.739913 4.032550 18 O 4.452169 4.695516 5.295114 5.197329 3.648498 19 O 3.439278 2.298019 3.156046 3.790222 4.775796 16 17 18 19 16 H 0.000000 17 S 4.682307 0.000000 18 O 4.731246 1.426329 0.000000 19 O 4.265494 1.471538 2.633750 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 -0.217537 -1.282786 1.585452 2 6 0 -0.270578 0.097424 1.456401 3 6 0 0.775962 0.800424 0.682328 4 6 0 1.419782 -0.003918 -0.389853 5 6 0 0.904321 -1.391789 -0.535682 6 6 0 0.394575 -2.055824 0.577541 7 1 0 1.880017 2.613087 0.423893 8 1 0 -0.748089 -1.783684 2.395790 9 1 0 -0.821608 0.699241 2.179766 10 6 0 1.116748 2.068037 0.958570 11 6 0 2.405012 0.446515 -1.178521 12 1 0 1.196893 -1.941370 -1.432452 13 1 0 0.330880 -3.138147 0.600808 14 1 0 2.860961 -0.144381 -1.959993 15 1 0 0.646837 2.652395 1.735864 16 1 0 2.824274 1.440344 -1.099142 17 16 0 -1.619908 0.122838 -0.437765 18 8 0 -1.883331 1.511096 -0.632093 19 8 0 -0.794335 -0.815018 -1.215119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954692 1.1016569 0.9364974 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 349.5565614749 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_ts_exo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000081 -0.000074 -0.000555 Ang= 0.06 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) = 0.953543124479E-02 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0003 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 0.000000763 0.000003770 0.000013472 2 6 -0.000005371 -0.000004711 0.000025820 3 6 0.000005317 0.000008566 0.000002400 4 6 0.000006919 -0.000001196 -0.000005635 5 6 0.000000691 -0.000003627 0.000026451 6 6 0.000005451 0.000006223 -0.000032151 7 1 0.000000811 0.000000241 -0.000000150 8 1 0.000001363 0.000001008 -0.000001125 9 1 0.000002092 -0.000001096 0.000008321 10 6 -0.000002864 0.000002747 0.000000423 11 6 0.000005500 0.000000885 0.000000794 12 1 -0.000011222 0.000000605 -0.000001543 13 1 0.000000467 0.000000985 -0.000000361 14 1 -0.000000240 0.000000149 0.000000380 15 1 -0.000000247 0.000000357 0.000000359 16 1 0.000000371 -0.000000544 -0.000000331 17 16 0.000028809 -0.000003885 -0.000033072 18 8 -0.000005788 -0.000003813 -0.000002937 19 8 -0.000032821 -0.000006662 -0.000001116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033072 RMS 0.000010509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024412 RMS 0.000005970 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03147 0.00184 0.00583 0.00958 0.01208 Eigenvalues --- 0.01452 0.01652 0.01781 0.01872 0.01932 Eigenvalues --- 0.02156 0.02348 0.02490 0.03288 0.03836 Eigenvalues --- 0.04400 0.04475 0.04884 0.05783 0.06156 Eigenvalues --- 0.07090 0.07542 0.08532 0.08594 0.09769 Eigenvalues --- 0.10385 0.10661 0.10731 0.10818 0.12831 Eigenvalues --- 0.14621 0.14986 0.17077 0.25897 0.26126 Eigenvalues --- 0.26743 0.26835 0.26915 0.27671 0.27920 Eigenvalues --- 0.28019 0.33109 0.35118 0.37282 0.39315 Eigenvalues --- 0.44644 0.50835 0.54636 0.60897 0.75534 Eigenvalues --- 0.76438 Eigenvectors required to have negative eigenvalues: R13 R6 D41 D31 D42 1 0.72807 0.38294 -0.17686 0.16611 -0.15577 D1 D11 D34 D4 D12 1 0.15376 -0.15175 0.14364 0.14203 -0.12183 RFO step: Lambda0=9.353016073D-09 Lambda=-6.48603159D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053070 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62151 0.00000 0.00000 0.00001 0.00001 2.62153 R2 2.66455 0.00001 0.00000 -0.00001 -0.00001 2.66454 R3 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R4 2.79567 0.00001 0.00000 0.00001 0.00001 2.79568 R5 2.06065 0.00000 0.00000 -0.00001 -0.00001 2.06064 R6 4.39507 0.00002 0.00000 0.00039 0.00039 4.39546 R7 2.80994 0.00001 0.00000 0.00003 0.00003 2.80997 R8 2.53483 0.00000 0.00000 0.00001 0.00001 2.53484 R9 2.81128 0.00001 0.00000 0.00004 0.00004 2.81133 R10 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53220 R11 2.63212 -0.00002 0.00000 0.00003 0.00003 2.63214 R12 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R13 3.62499 0.00001 0.00000 -0.00059 -0.00059 3.62440 R14 2.04930 0.00000 0.00000 -0.00001 -0.00001 2.04930 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.69537 0.00000 0.00000 -0.00003 -0.00003 2.69534 R20 2.78080 -0.00002 0.00000 -0.00003 -0.00003 2.78077 A1 2.08928 0.00000 0.00000 0.00000 0.00000 2.08929 A2 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A3 2.08356 0.00000 0.00000 0.00000 0.00000 2.08357 A4 2.08795 0.00000 0.00000 0.00003 0.00003 2.08798 A5 2.10216 0.00000 0.00000 -0.00002 -0.00002 2.10214 A6 1.67983 -0.00001 0.00000 -0.00008 -0.00008 1.67975 A7 2.02896 0.00000 0.00000 0.00002 0.00002 2.02898 A8 1.54988 0.00000 0.00000 -0.00023 -0.00023 1.54965 A9 1.81425 0.00001 0.00000 0.00023 0.00023 1.81449 A10 2.01144 0.00000 0.00000 0.00000 0.00000 2.01144 A11 2.11885 0.00000 0.00000 0.00001 0.00001 2.11886 A12 2.15278 0.00000 0.00000 -0.00001 -0.00001 2.15277 A13 2.01009 0.00000 0.00000 -0.00003 -0.00003 2.01007 A14 2.16627 0.00000 0.00000 0.00003 0.00003 2.16630 A15 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A16 2.08659 0.00000 0.00000 -0.00012 -0.00012 2.08646 A17 2.04576 0.00000 0.00000 0.00004 0.00004 2.04580 A18 1.63187 0.00001 0.00000 0.00045 0.00045 1.63233 A19 2.11134 0.00000 0.00000 0.00000 0.00000 2.11134 A20 1.67333 0.00000 0.00000 0.00007 0.00007 1.67340 A21 1.66868 -0.00001 0.00000 -0.00025 -0.00025 1.66844 A22 2.05874 0.00001 0.00000 -0.00001 -0.00001 2.05873 A23 2.10173 0.00000 0.00000 0.00002 0.00002 2.10175 A24 2.11117 0.00000 0.00000 0.00000 0.00000 2.11116 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A29 2.15400 0.00000 0.00000 0.00001 0.00001 2.15401 A30 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A31 1.80158 0.00000 0.00000 0.00017 0.00017 1.80175 A32 1.66873 0.00001 0.00000 0.00012 0.00012 1.66885 A33 2.28096 0.00000 0.00000 0.00016 0.00016 2.28113 A34 2.09592 -0.00001 0.00000 -0.00014 -0.00014 2.09578 D1 -0.49153 0.00000 0.00000 -0.00002 -0.00002 -0.49155 D2 3.04103 0.00000 0.00000 -0.00010 -0.00010 3.04093 D3 1.11733 -0.00001 0.00000 -0.00032 -0.00032 1.11701 D4 2.77945 0.00000 0.00000 -0.00001 -0.00001 2.77944 D5 0.02883 0.00000 0.00000 -0.00009 -0.00009 0.02874 D6 -1.89487 -0.00001 0.00000 -0.00031 -0.00031 -1.89518 D7 -0.02245 0.00000 0.00000 0.00014 0.00014 -0.02231 D8 -3.00292 0.00000 0.00000 0.00010 0.00010 -3.00282 D9 2.99121 0.00000 0.00000 0.00013 0.00013 2.99134 D10 0.01074 0.00000 0.00000 0.00009 0.00009 0.01083 D11 0.47671 0.00000 0.00000 -0.00050 -0.00050 0.47621 D12 -2.64909 0.00000 0.00000 -0.00056 -0.00056 -2.64965 D13 -3.03994 0.00000 0.00000 -0.00043 -0.00043 -3.04037 D14 0.11745 0.00000 0.00000 -0.00049 -0.00049 0.11696 D15 -1.20765 0.00001 0.00000 -0.00028 -0.00028 -1.20793 D16 1.94974 0.00001 0.00000 -0.00034 -0.00034 1.94940 D17 3.04524 0.00000 0.00000 -0.00014 -0.00014 3.04510 D18 -0.89730 0.00001 0.00000 0.00016 0.00016 -0.89715 D19 -1.14911 0.00000 0.00000 -0.00013 -0.00013 -1.14924 D20 1.19154 0.00001 0.00000 0.00016 0.00016 1.19170 D21 0.88918 0.00000 0.00000 -0.00015 -0.00015 0.88903 D22 -3.05336 0.00001 0.00000 0.00014 0.00014 -3.05322 D23 0.01216 0.00000 0.00000 0.00083 0.00083 0.01299 D24 -3.11701 0.00000 0.00000 0.00102 0.00102 -3.11599 D25 3.13762 0.00000 0.00000 0.00089 0.00089 3.13851 D26 0.00845 0.00000 0.00000 0.00108 0.00108 0.00952 D27 3.13200 0.00000 0.00000 0.00007 0.00007 3.13207 D28 -0.01994 0.00000 0.00000 0.00007 0.00007 -0.01987 D29 0.00750 0.00000 0.00000 0.00001 0.00001 0.00751 D30 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D31 -0.51125 0.00000 0.00000 -0.00073 -0.00073 -0.51198 D32 2.92552 0.00000 0.00000 -0.00043 -0.00043 2.92509 D33 1.21270 0.00000 0.00000 -0.00040 -0.00040 1.21230 D34 2.61839 0.00000 0.00000 -0.00091 -0.00091 2.61748 D35 -0.22803 0.00000 0.00000 -0.00061 -0.00061 -0.22864 D36 -1.94085 0.00000 0.00000 -0.00058 -0.00058 -1.94143 D37 -3.13330 0.00000 0.00000 -0.00005 -0.00005 -3.13336 D38 0.00616 0.00000 0.00000 -0.00003 -0.00003 0.00613 D39 0.02136 0.00000 0.00000 0.00014 0.00014 0.02151 D40 -3.12236 0.00000 0.00000 0.00017 0.00017 -3.12219 D41 0.53158 0.00000 0.00000 0.00022 0.00022 0.53180 D42 -2.77205 0.00000 0.00000 0.00027 0.00027 -2.77178 D43 -2.91651 0.00000 0.00000 -0.00008 -0.00008 -2.91659 D44 0.06304 0.00000 0.00000 -0.00004 -0.00004 0.06301 D45 -1.16845 -0.00001 0.00000 -0.00032 -0.00032 -1.16878 D46 1.81110 -0.00001 0.00000 -0.00028 -0.00028 1.81082 D47 -0.97791 0.00000 0.00000 0.00024 0.00024 -0.97767 D48 1.12001 0.00001 0.00000 0.00019 0.00019 1.12020 D49 -3.03389 0.00000 0.00000 0.00016 0.00016 -3.03373 D50 -0.12390 -0.00001 0.00000 -0.00016 -0.00016 -0.12406 D51 1.84492 0.00001 0.00000 0.00027 0.00027 1.84519 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001873 0.001800 NO RMS Displacement 0.000531 0.001200 YES Predicted change in Energy=-2.775376D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100431 -1.358871 1.528529 2 6 0 -0.333624 0.005214 1.431776 3 6 0 0.637026 0.864486 0.718931 4 6 0 1.423072 0.185689 -0.345239 5 6 0 1.104217 -1.253369 -0.546887 6 6 0 0.647096 -2.012705 0.527608 7 1 0 1.495773 2.815308 0.550610 8 1 0 -0.588667 -1.950192 2.303761 9 1 0 -0.987145 0.506101 2.146681 10 6 0 0.793372 2.157473 1.039922 11 6 0 2.368348 0.786693 -1.080631 12 1 0 1.501242 -1.731748 -1.444305 13 1 0 0.728530 -3.094065 0.521262 14 1 0 2.928724 0.285544 -1.856887 15 1 0 0.220230 2.650383 1.811301 16 1 0 2.647392 1.824541 -0.959060 17 16 0 -1.602149 -0.092528 -0.515389 18 8 0 -2.042617 1.253297 -0.686005 19 8 0 -0.629596 -0.888246 -1.281125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387252 0.000000 3 C 2.478429 1.479411 0.000000 4 C 2.866659 2.505261 1.486974 0.000000 5 C 2.402011 2.750731 2.511150 1.487689 0.000000 6 C 1.410013 2.418952 2.883563 2.489364 1.392870 7 H 4.574710 3.466955 2.138103 2.778980 4.232252 8 H 1.090422 2.156158 3.454913 3.953010 3.387862 9 H 2.155573 1.090443 2.191995 3.481591 3.837295 10 C 3.660915 2.460872 1.341378 2.490608 3.774710 11 C 4.184021 3.771412 2.498390 1.339983 2.458611 12 H 3.397372 3.828265 3.488107 2.211475 1.091712 13 H 2.170866 3.400402 3.964539 3.462657 2.161074 14 H 4.831244 4.640776 3.495983 2.135893 2.722716 15 H 4.031986 2.729050 2.134577 3.488870 4.645618 16 H 4.885975 4.232317 2.789074 2.135784 3.467681 17 S 2.834852 2.325976 2.730078 3.042749 2.944990 18 O 3.936961 2.993887 3.050492 3.642376 4.025579 19 O 2.897526 2.871532 2.945610 2.498532 1.917948 6 7 8 9 10 6 C 0.000000 7 H 4.902090 0.000000 8 H 2.164657 5.488936 0.000000 9 H 3.411235 3.747634 2.493358 0.000000 10 C 4.204075 1.079602 4.514448 2.668742 0.000000 11 C 3.658657 2.745472 5.261995 4.664076 2.975959 12 H 2.167243 4.965424 4.296910 4.908688 4.668887 13 H 1.084441 5.959045 2.494144 4.306590 5.277486 14 H 4.021640 3.774798 5.889104 5.604572 4.056520 15 H 4.855355 1.800986 4.697034 2.483583 1.080036 16 H 4.575568 2.141717 5.946990 4.959211 2.746665 17 S 3.135925 4.380524 3.525007 2.796999 3.635934 18 O 4.401610 4.060702 4.616819 3.113909 3.440812 19 O 2.483116 4.646370 3.739093 3.717780 4.085156 11 12 13 14 15 11 C 0.000000 12 H 2.688248 0.000000 13 H 4.507255 2.513254 0.000000 14 H 1.080623 2.505473 4.681688 0.000000 15 H 4.055986 5.607409 5.909421 5.136537 0.000000 16 H 1.081561 3.767800 5.483254 1.803817 3.774657 17 S 4.105774 3.630560 3.939028 4.740398 4.032135 18 O 4.453095 4.695151 5.294931 5.198244 3.648131 19 O 3.439954 2.297519 3.155747 3.790900 4.775688 16 17 18 19 16 H 0.000000 17 S 4.683012 0.000000 18 O 4.732553 1.426311 0.000000 19 O 4.266332 1.471523 2.633818 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 -0.217052 -1.282602 1.585703 2 6 0 -0.270325 0.097601 1.456586 3 6 0 0.775827 0.800740 0.682106 4 6 0 1.419865 -0.003761 -0.389848 5 6 0 0.904176 -1.391562 -0.535766 6 6 0 0.394780 -2.055624 0.577618 7 1 0 1.879003 2.613806 0.422720 8 1 0 -0.747245 -1.783508 2.396264 9 1 0 -0.821245 0.699358 2.180078 10 6 0 1.116072 2.068631 0.957753 11 6 0 2.405570 0.446373 -1.178086 12 1 0 1.196566 -1.941137 -1.432599 13 1 0 0.331166 -3.137947 0.600914 14 1 0 2.861686 -0.144669 -1.959350 15 1 0 0.646017 2.653103 1.734875 16 1 0 2.825106 1.440070 -1.098525 17 16 0 -1.619885 0.122524 -0.437676 18 8 0 -1.883890 1.510622 -0.632227 19 8 0 -0.794406 -0.815400 -1.215018 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955433 1.1016147 0.9364222 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 349.5544988473 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_ts_exo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000089 -0.000008 -0.000080 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540303891E-02 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0003 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 0.000002235 0.000002675 0.000001355 2 6 0.000001293 -0.000003124 0.000002322 3 6 0.000003450 0.000000660 0.000001051 4 6 -0.000006221 -0.000002179 -0.000001914 5 6 0.000003341 -0.000000890 0.000008310 6 6 0.000001250 0.000001598 -0.000006623 7 1 0.000000018 0.000000037 0.000000042 8 1 -0.000000313 -0.000000140 -0.000000147 9 1 0.000000456 -0.000000511 0.000002254 10 6 -0.000000512 0.000000234 -0.000000607 11 6 0.000000557 -0.000000504 0.000000085 12 1 -0.000002060 0.000001093 -0.000001234 13 1 0.000000040 0.000000130 0.000000058 14 1 -0.000000103 0.000000043 -0.000000175 15 1 -0.000000015 -0.000000005 0.000000028 16 1 0.000000240 0.000000003 0.000000214 17 16 -0.000007663 0.000001785 -0.000009185 18 8 0.000001711 0.000000282 -0.000000506 19 8 0.000002294 -0.000001187 0.000004675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009185 RMS 0.000002690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007607 RMS 0.000001354 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03100 0.00187 0.00648 0.00965 0.01210 Eigenvalues --- 0.01464 0.01652 0.01781 0.01871 0.01933 Eigenvalues --- 0.02176 0.02346 0.02497 0.03283 0.03849 Eigenvalues --- 0.04393 0.04475 0.04851 0.05786 0.06172 Eigenvalues --- 0.06993 0.07533 0.08532 0.08594 0.09768 Eigenvalues --- 0.10387 0.10661 0.10731 0.10818 0.12833 Eigenvalues --- 0.14621 0.14988 0.17077 0.25897 0.26126 Eigenvalues --- 0.26741 0.26835 0.26915 0.27671 0.27920 Eigenvalues --- 0.28019 0.33125 0.35126 0.37293 0.39324 Eigenvalues --- 0.44645 0.50835 0.54636 0.60899 0.75534 Eigenvalues --- 0.76445 Eigenvectors required to have negative eigenvalues: R13 R6 D41 D31 D11 1 0.72545 0.39427 -0.17323 0.15899 -0.15899 D1 D42 D4 D34 D12 1 0.15756 -0.15208 0.14360 0.13280 -0.12568 RFO step: Lambda0=1.674591438D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62153 0.00000 0.00000 -0.00001 -0.00001 2.62152 R2 2.66454 0.00000 0.00000 0.00000 0.00000 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79568 0.00000 0.00000 -0.00001 -0.00001 2.79568 R5 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R6 4.39546 0.00001 0.00000 0.00020 0.00020 4.39565 R7 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R8 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R9 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R10 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R11 2.63214 -0.00001 0.00000 0.00000 0.00000 2.63214 R12 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R13 3.62440 0.00000 0.00000 -0.00015 -0.00015 3.62425 R14 2.04930 0.00000 0.00000 0.00000 0.00000 2.04929 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R20 2.78077 0.00000 0.00000 0.00002 0.00002 2.78079 A1 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A2 2.10313 0.00000 0.00000 -0.00001 -0.00001 2.10313 A3 2.08357 0.00000 0.00000 -0.00001 -0.00001 2.08356 A4 2.08798 0.00000 0.00000 0.00002 0.00002 2.08800 A5 2.10214 0.00000 0.00000 -0.00001 -0.00001 2.10212 A6 1.67975 0.00000 0.00000 0.00000 0.00000 1.67976 A7 2.02898 0.00000 0.00000 0.00001 0.00001 2.02899 A8 1.54965 0.00000 0.00000 -0.00007 -0.00007 1.54958 A9 1.81449 0.00000 0.00000 0.00004 0.00004 1.81452 A10 2.01144 0.00000 0.00000 -0.00001 -0.00001 2.01144 A11 2.11886 0.00000 0.00000 0.00001 0.00001 2.11887 A12 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A13 2.01007 0.00000 0.00000 0.00001 0.00001 2.01007 A14 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A15 2.10675 0.00000 0.00000 -0.00001 -0.00001 2.10674 A16 2.08646 0.00000 0.00000 0.00000 0.00000 2.08647 A17 2.04580 0.00000 0.00000 -0.00001 -0.00001 2.04579 A18 1.63233 0.00000 0.00000 0.00002 0.00002 1.63235 A19 2.11134 0.00000 0.00000 0.00001 0.00001 2.11135 A20 1.67340 0.00000 0.00000 -0.00001 -0.00001 1.67339 A21 1.66844 0.00000 0.00000 -0.00001 -0.00001 1.66842 A22 2.05873 0.00000 0.00000 -0.00001 -0.00001 2.05872 A23 2.10175 0.00000 0.00000 0.00001 0.00001 2.10175 A24 2.11116 0.00000 0.00000 0.00001 0.00001 2.11117 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A29 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A30 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A31 1.80175 0.00000 0.00000 0.00000 0.00000 1.80176 A32 1.66885 0.00000 0.00000 -0.00008 -0.00008 1.66877 A33 2.28113 0.00000 0.00000 -0.00004 -0.00004 2.28109 A34 2.09578 0.00000 0.00000 0.00008 0.00008 2.09586 D1 -0.49155 0.00000 0.00000 0.00005 0.00005 -0.49150 D2 3.04093 0.00000 0.00000 0.00001 0.00001 3.04094 D3 1.11701 0.00000 0.00000 -0.00003 -0.00003 1.11698 D4 2.77944 0.00000 0.00000 0.00005 0.00005 2.77949 D5 0.02874 0.00000 0.00000 0.00001 0.00001 0.02875 D6 -1.89518 0.00000 0.00000 -0.00003 -0.00003 -1.89521 D7 -0.02231 0.00000 0.00000 -0.00001 -0.00001 -0.02232 D8 -3.00282 0.00000 0.00000 -0.00001 -0.00001 -3.00283 D9 2.99134 0.00000 0.00000 0.00000 0.00000 2.99133 D10 0.01083 0.00000 0.00000 -0.00001 -0.00001 0.01082 D11 0.47621 0.00000 0.00000 -0.00008 -0.00008 0.47613 D12 -2.64965 0.00000 0.00000 -0.00014 -0.00014 -2.64978 D13 -3.04037 0.00000 0.00000 -0.00005 -0.00005 -3.04042 D14 0.11696 0.00000 0.00000 -0.00010 -0.00010 0.11686 D15 -1.20793 0.00000 0.00000 -0.00005 -0.00005 -1.20798 D16 1.94940 0.00000 0.00000 -0.00010 -0.00010 1.94930 D17 3.04510 0.00000 0.00000 0.00016 0.00016 3.04526 D18 -0.89715 0.00000 0.00000 0.00008 0.00008 -0.89706 D19 -1.14924 0.00000 0.00000 0.00017 0.00017 -1.14907 D20 1.19170 0.00000 0.00000 0.00010 0.00010 1.19179 D21 0.88903 0.00000 0.00000 0.00016 0.00016 0.88919 D22 -3.05322 0.00000 0.00000 0.00009 0.00009 -3.05313 D23 0.01299 0.00000 0.00000 0.00007 0.00007 0.01306 D24 -3.11599 0.00000 0.00000 0.00011 0.00011 -3.11588 D25 3.13851 0.00000 0.00000 0.00012 0.00012 3.13863 D26 0.00952 0.00000 0.00000 0.00017 0.00017 0.00969 D27 3.13207 0.00000 0.00000 0.00004 0.00004 3.13210 D28 -0.01987 0.00000 0.00000 0.00004 0.00004 -0.01983 D29 0.00751 0.00000 0.00000 -0.00002 -0.00002 0.00749 D30 3.13876 0.00000 0.00000 -0.00002 -0.00002 3.13874 D31 -0.51198 0.00000 0.00000 -0.00003 -0.00003 -0.51200 D32 2.92509 0.00000 0.00000 -0.00004 -0.00004 2.92505 D33 1.21230 0.00000 0.00000 -0.00003 -0.00003 1.21227 D34 2.61748 0.00000 0.00000 -0.00007 -0.00007 2.61741 D35 -0.22864 0.00000 0.00000 -0.00008 -0.00008 -0.22873 D36 -1.94143 0.00000 0.00000 -0.00007 -0.00007 -1.94150 D37 -3.13336 0.00000 0.00000 -0.00001 -0.00001 -3.13336 D38 0.00613 0.00000 0.00000 -0.00001 -0.00001 0.00612 D39 0.02151 0.00000 0.00000 0.00004 0.00004 0.02155 D40 -3.12219 0.00000 0.00000 0.00004 0.00004 -3.12216 D41 0.53180 0.00000 0.00000 -0.00001 -0.00001 0.53179 D42 -2.77178 0.00000 0.00000 0.00000 0.00000 -2.77179 D43 -2.91659 0.00000 0.00000 0.00000 0.00000 -2.91659 D44 0.06301 0.00000 0.00000 0.00000 0.00000 0.06301 D45 -1.16878 0.00000 0.00000 -0.00002 -0.00002 -1.16880 D46 1.81082 0.00000 0.00000 -0.00002 -0.00002 1.81080 D47 -0.97767 0.00000 0.00000 0.00011 0.00011 -0.97756 D48 1.12020 0.00000 0.00000 0.00012 0.00012 1.12032 D49 -3.03373 0.00000 0.00000 0.00012 0.00012 -3.03360 D50 -0.12406 0.00000 0.00000 -0.00011 -0.00011 -0.12417 D51 1.84519 0.00000 0.00000 -0.00021 -0.00021 1.84499 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000350 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-2.064347D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3873 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(2,17) 2.326 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R10 R(4,11) 1.34 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R13 R(5,19) 1.9179 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0844 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0796 -DE/DX = 0.0 ! ! R16 R(10,15) 1.08 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0806 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4263 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7075 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.5007 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3795 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6327 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.4436 -DE/DX = 0.0 ! ! A6 A(1,2,17) 96.2427 -DE/DX = 0.0 ! ! A7 A(3,2,9) 116.2521 -DE/DX = 0.0 ! ! A8 A(3,2,17) 88.7886 -DE/DX = 0.0 ! ! A9 A(9,2,17) 103.9625 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.2473 -DE/DX = 0.0 ! ! A11 A(2,3,10) 121.4017 -DE/DX = 0.0 ! ! A12 A(4,3,10) 123.3444 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.1683 -DE/DX = 0.0 ! ! A14 A(3,4,11) 124.1197 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.708 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5456 -DE/DX = 0.0 ! ! A17 A(4,5,12) 117.2158 -DE/DX = 0.0 ! ! A18 A(4,5,19) 93.5255 -DE/DX = 0.0 ! ! A19 A(6,5,12) 120.9708 -DE/DX = 0.0 ! ! A20 A(6,5,19) 95.8789 -DE/DX = 0.0 ! ! A21 A(12,5,19) 95.5943 -DE/DX = 0.0 ! ! A22 A(1,6,5) 117.9567 -DE/DX = 0.0 ! ! A23 A(1,6,13) 120.4213 -DE/DX = 0.0 ! ! A24 A(5,6,13) 120.9608 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.6917 -DE/DX = 0.0 ! ! A26 A(3,10,15) 123.2969 -DE/DX = 0.0 ! ! A27 A(7,10,15) 113.0091 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.5074 -DE/DX = 0.0 ! ! A29 A(4,11,16) 123.4154 -DE/DX = 0.0 ! ! A30 A(14,11,16) 113.0771 -DE/DX = 0.0 ! ! A31 A(2,17,18) 103.2328 -DE/DX = 0.0 ! ! A32 A(2,17,19) 95.6181 -DE/DX = 0.0 ! ! A33 A(18,17,19) 130.699 -DE/DX = 0.0 ! ! A34 A(5,19,17) 120.0792 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -28.164 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 174.2326 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 63.9999 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 159.2503 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 1.6468 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -108.5858 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.2782 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -172.0488 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 171.3911 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.6205 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 27.285 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -151.8135 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -174.2002 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 6.7013 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -69.2092 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 111.6923 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) 174.4715 -DE/DX = 0.0 ! ! D18 D(1,2,17,19) -51.4027 -DE/DX = 0.0 ! ! D19 D(3,2,17,18) -65.8466 -DE/DX = 0.0 ! ! D20 D(3,2,17,19) 68.2793 -DE/DX = 0.0 ! ! D21 D(9,2,17,18) 50.9377 -DE/DX = 0.0 ! ! D22 D(9,2,17,19) -174.9365 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.7443 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -178.5333 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 179.8232 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) 0.5455 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) 179.4542 -DE/DX = 0.0 ! ! D28 D(2,3,10,15) -1.1384 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) 0.4303 -DE/DX = 0.0 ! ! D30 D(4,3,10,15) 179.8377 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -29.334 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) 167.5952 -DE/DX = 0.0 ! ! D33 D(3,4,5,19) 69.4598 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) 149.9704 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) -13.1003 -DE/DX = 0.0 ! ! D36 D(11,4,5,19) -111.2357 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) -179.5282 -DE/DX = 0.0 ! ! D38 D(3,4,11,16) 0.3511 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) 1.2322 -DE/DX = 0.0 ! ! D40 D(5,4,11,16) -178.8885 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 30.4702 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) -158.8115 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) -167.1082 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) 3.6101 -DE/DX = 0.0 ! ! D45 D(19,5,6,1) -66.966 -DE/DX = 0.0 ! ! D46 D(19,5,6,13) 103.7523 -DE/DX = 0.0 ! ! D47 D(4,5,19,17) -56.0164 -DE/DX = 0.0 ! ! D48 D(6,5,19,17) 64.1827 -DE/DX = 0.0 ! ! D49 D(12,5,19,17) -173.8197 -DE/DX = 0.0 ! ! D50 D(2,17,19,5) -7.1082 -DE/DX = 0.0 ! ! D51 D(18,17,19,5) 105.7218 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100431 -1.358871 1.528529 2 6 0 -0.333624 0.005214 1.431776 3 6 0 0.637026 0.864486 0.718931 4 6 0 1.423072 0.185689 -0.345239 5 6 0 1.104217 -1.253369 -0.546887 6 6 0 0.647096 -2.012705 0.527608 7 1 0 1.495773 2.815308 0.550610 8 1 0 -0.588667 -1.950192 2.303761 9 1 0 -0.987145 0.506101 2.146681 10 6 0 0.793372 2.157473 1.039922 11 6 0 2.368348 0.786693 -1.080631 12 1 0 1.501242 -1.731748 -1.444305 13 1 0 0.728530 -3.094065 0.521262 14 1 0 2.928724 0.285544 -1.856887 15 1 0 0.220230 2.650383 1.811301 16 1 0 2.647392 1.824541 -0.959060 17 16 0 -1.602149 -0.092528 -0.515389 18 8 0 -2.042617 1.253297 -0.686005 19 8 0 -0.629596 -0.888246 -1.281125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387252 0.000000 3 C 2.478429 1.479411 0.000000 4 C 2.866659 2.505261 1.486974 0.000000 5 C 2.402011 2.750731 2.511150 1.487689 0.000000 6 C 1.410013 2.418952 2.883563 2.489364 1.392870 7 H 4.574710 3.466955 2.138103 2.778980 4.232252 8 H 1.090422 2.156158 3.454913 3.953010 3.387862 9 H 2.155573 1.090443 2.191995 3.481591 3.837295 10 C 3.660915 2.460872 1.341378 2.490608 3.774710 11 C 4.184021 3.771412 2.498390 1.339983 2.458611 12 H 3.397372 3.828265 3.488107 2.211475 1.091712 13 H 2.170866 3.400402 3.964539 3.462657 2.161074 14 H 4.831244 4.640776 3.495983 2.135893 2.722716 15 H 4.031986 2.729050 2.134577 3.488870 4.645618 16 H 4.885975 4.232317 2.789074 2.135784 3.467681 17 S 2.834852 2.325976 2.730078 3.042749 2.944990 18 O 3.936961 2.993887 3.050492 3.642376 4.025579 19 O 2.897526 2.871532 2.945610 2.498532 1.917948 6 7 8 9 10 6 C 0.000000 7 H 4.902090 0.000000 8 H 2.164657 5.488936 0.000000 9 H 3.411235 3.747634 2.493358 0.000000 10 C 4.204075 1.079602 4.514448 2.668742 0.000000 11 C 3.658657 2.745472 5.261995 4.664076 2.975959 12 H 2.167243 4.965424 4.296910 4.908688 4.668887 13 H 1.084441 5.959045 2.494144 4.306590 5.277486 14 H 4.021640 3.774798 5.889104 5.604572 4.056520 15 H 4.855355 1.800986 4.697034 2.483583 1.080036 16 H 4.575568 2.141717 5.946990 4.959211 2.746665 17 S 3.135925 4.380524 3.525007 2.796999 3.635934 18 O 4.401610 4.060702 4.616819 3.113909 3.440812 19 O 2.483116 4.646370 3.739093 3.717780 4.085156 11 12 13 14 15 11 C 0.000000 12 H 2.688248 0.000000 13 H 4.507255 2.513254 0.000000 14 H 1.080623 2.505473 4.681688 0.000000 15 H 4.055986 5.607409 5.909421 5.136537 0.000000 16 H 1.081561 3.767800 5.483254 1.803817 3.774657 17 S 4.105774 3.630560 3.939028 4.740398 4.032135 18 O 4.453095 4.695151 5.294931 5.198244 3.648131 19 O 3.439954 2.297519 3.155747 3.790900 4.775688 16 17 18 19 16 H 0.000000 17 S 4.683012 0.000000 18 O 4.732553 1.426311 0.000000 19 O 4.266332 1.471523 2.633818 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 -0.217052 -1.282602 1.585703 2 6 0 -0.270325 0.097601 1.456586 3 6 0 0.775827 0.800740 0.682106 4 6 0 1.419865 -0.003761 -0.389848 5 6 0 0.904176 -1.391562 -0.535766 6 6 0 0.394780 -2.055624 0.577618 7 1 0 1.879003 2.613806 0.422720 8 1 0 -0.747245 -1.783508 2.396264 9 1 0 -0.821245 0.699358 2.180078 10 6 0 1.116072 2.068631 0.957753 11 6 0 2.405570 0.446373 -1.178086 12 1 0 1.196566 -1.941137 -1.432599 13 1 0 0.331166 -3.137947 0.600914 14 1 0 2.861686 -0.144669 -1.959350 15 1 0 0.646017 2.653103 1.734875 16 1 0 2.825106 1.440070 -1.098525 17 16 0 -1.619885 0.122524 -0.437676 18 8 0 -1.883890 1.510622 -0.632227 19 8 0 -0.794406 -0.815400 -1.215018 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955433 1.1016147 0.9364222 ********************************************************************** 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35010 -0.30769 Alpha virt. eigenvalues -- -0.03077 -0.01504 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005675 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345776 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930445 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021825 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877266 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339782 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841048 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863390 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832231 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.357999 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319886 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856825 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.833275 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843401 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838983 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838874 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830049 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.612425 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.610843 Mulliken charges: 1 1 C -0.005675 2 C -0.345776 3 C 0.069555 4 C -0.021825 5 C 0.122734 6 C -0.339782 7 H 0.158952 8 H 0.136610 9 H 0.167769 10 C -0.357999 11 C -0.319886 12 H 0.143175 13 H 0.166725 14 H 0.156599 15 H 0.161017 16 H 0.161126 17 S 1.169951 18 O -0.612425 19 O -0.610843 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130935 2 C -0.178007 3 C 0.069555 4 C -0.021825 5 C 0.265909 6 C -0.173057 10 C -0.038030 11 C -0.002161 17 S 1.169951 18 O -0.612425 19 O -0.610843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6165 Y= -1.0777 Z= 1.4847 Tot= 1.9354 N-N= 3.495544988473D+02 E-N=-6.274428414980D+02 KE=-3.453926158466D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RPM6|ZDO|C8H8O2S1|EJR15|14-Dec-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||exercise3_ts_exo_ts_pm6||0,1|C,-0.1004313109,-1.3588713474 ,1.5285286661|C,-0.3336237799,0.0052138703,1.4317759828|C,0.6370255444 ,0.8644863278,0.7189307808|C,1.4230720923,0.1856889321,-0.3452390977|C ,1.1042168021,-1.2533694935,-0.5468865795|C,0.6470962177,-2.0127046496 ,0.5276078016|H,1.4957729842,2.8153083089,0.5506103097|H,-0.5886666506 ,-1.9501923268,2.3037614133|H,-0.9871453202,0.5061007324,2.1466805467| C,0.7933717091,2.1574732386,1.039922073|C,2.3683478533,0.7866932608,-1 .0806313928|H,1.501242222,-1.7317478701,-1.4443047014|H,0.7285302363,- 3.0940646851,0.5212620979|H,2.9287238573,0.285543631,-1.8568873192|H,0 .2202301485,2.6503834394,1.8113011465|H,2.6473920376,1.8245412107,-0.9 590604598|S,-1.602149468,-0.0925276909,-0.5153890969|O,-2.0426166351,1 .2532966531,-0.686004613|O,-0.6295955403,-0.8882455416,-1.2811245583|| Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=6.415e-009|RMSF=2 .690e-006|Dipole=0.2751353,-0.4054013,0.5828883|PG=C01 [X(C8H8O2S1)]|| @ KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891 Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 18:46:05 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_ts_exo_ts_pm6.chk" ----------------------- exercise3_ts_exo_ts_pm6 ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1004313109,-1.3588713474,1.5285286661 C,0,-0.3336237799,0.0052138703,1.4317759828 C,0,0.6370255444,0.8644863278,0.7189307808 C,0,1.4230720923,0.1856889321,-0.3452390977 C,0,1.1042168021,-1.2533694935,-0.5468865795 C,0,0.6470962177,-2.0127046496,0.5276078016 H,0,1.4957729842,2.8153083089,0.5506103097 H,0,-0.5886666506,-1.9501923268,2.3037614133 H,0,-0.9871453202,0.5061007324,2.1466805467 C,0,0.7933717091,2.1574732386,1.039922073 C,0,2.3683478533,0.7866932608,-1.0806313928 H,0,1.501242222,-1.7317478701,-1.4443047014 H,0,0.7285302363,-3.0940646851,0.5212620979 H,0,2.9287238573,0.285543631,-1.8568873192 H,0,0.2202301485,2.6503834394,1.8113011465 H,0,2.6473920376,1.8245412107,-0.9590604598 S,0,-1.602149468,-0.0925276909,-0.5153890969 O,0,-2.0426166351,1.2532966531,-0.686004613 O,0,-0.6295955403,-0.8882455416,-1.2811245583 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3873 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4794 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.326 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3414 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4877 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.34 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3929 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(5,19) 1.9179 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0844 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0796 calculate D2E/DX2 analytically ! ! R16 R(10,15) 1.08 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4263 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7075 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.5007 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.3795 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6327 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.4436 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 96.2427 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 116.2521 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 88.7886 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 103.9625 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.2473 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 121.4017 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 123.3444 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.1683 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 124.1197 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.708 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.5456 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 117.2158 calculate D2E/DX2 analytically ! ! A18 A(4,5,19) 93.5255 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 120.9708 calculate D2E/DX2 analytically ! ! A20 A(6,5,19) 95.8789 calculate D2E/DX2 analytically ! ! A21 A(12,5,19) 95.5943 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 117.9567 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 120.4213 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 120.9608 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.6917 calculate D2E/DX2 analytically ! ! A26 A(3,10,15) 123.2969 calculate D2E/DX2 analytically ! ! A27 A(7,10,15) 113.0091 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.5074 calculate D2E/DX2 analytically ! ! A29 A(4,11,16) 123.4154 calculate D2E/DX2 analytically ! ! A30 A(14,11,16) 113.0771 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 103.2328 calculate D2E/DX2 analytically ! ! A32 A(2,17,19) 95.6181 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 130.699 calculate D2E/DX2 analytically ! ! A34 A(5,19,17) 120.0792 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -28.164 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 174.2326 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 63.9999 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 159.2503 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 1.6468 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) -108.5858 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -1.2782 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -172.0488 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 171.3911 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 0.6205 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 27.285 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -151.8135 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -174.2002 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 6.7013 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) -69.2092 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) 111.6923 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) 174.4715 calculate D2E/DX2 analytically ! ! D18 D(1,2,17,19) -51.4027 calculate D2E/DX2 analytically ! ! D19 D(3,2,17,18) -65.8466 calculate D2E/DX2 analytically ! ! D20 D(3,2,17,19) 68.2793 calculate D2E/DX2 analytically ! ! D21 D(9,2,17,18) 50.9377 calculate D2E/DX2 analytically ! ! D22 D(9,2,17,19) -174.9365 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 0.7443 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) -178.5333 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 179.8232 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,11) 0.5455 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,7) 179.4542 calculate D2E/DX2 analytically ! ! D28 D(2,3,10,15) -1.1384 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,7) 0.4303 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,15) 179.8377 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -29.334 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,12) 167.5952 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,19) 69.4598 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) 149.9704 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,12) -13.1003 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,19) -111.2357 calculate D2E/DX2 analytically ! ! D37 D(3,4,11,14) -179.5282 calculate D2E/DX2 analytically ! ! D38 D(3,4,11,16) 0.3511 calculate D2E/DX2 analytically ! ! D39 D(5,4,11,14) 1.2322 calculate D2E/DX2 analytically ! ! D40 D(5,4,11,16) -178.8885 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) 30.4702 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,13) -158.8115 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,1) -167.1082 calculate D2E/DX2 analytically ! ! D44 D(12,5,6,13) 3.6101 calculate D2E/DX2 analytically ! ! D45 D(19,5,6,1) -66.966 calculate D2E/DX2 analytically ! ! D46 D(19,5,6,13) 103.7523 calculate D2E/DX2 analytically ! ! D47 D(4,5,19,17) -56.0164 calculate D2E/DX2 analytically ! ! D48 D(6,5,19,17) 64.1827 calculate D2E/DX2 analytically ! ! D49 D(12,5,19,17) -173.8197 calculate D2E/DX2 analytically ! ! D50 D(2,17,19,5) -7.1082 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,5) 105.7218 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 -0.100431 -1.358871 1.528529 2 6 0 -0.333624 0.005214 1.431776 3 6 0 0.637026 0.864486 0.718931 4 6 0 1.423072 0.185689 -0.345239 5 6 0 1.104217 -1.253369 -0.546887 6 6 0 0.647096 -2.012705 0.527608 7 1 0 1.495773 2.815308 0.550610 8 1 0 -0.588667 -1.950192 2.303761 9 1 0 -0.987145 0.506101 2.146681 10 6 0 0.793372 2.157473 1.039922 11 6 0 2.368348 0.786693 -1.080631 12 1 0 1.501242 -1.731748 -1.444305 13 1 0 0.728530 -3.094065 0.521262 14 1 0 2.928724 0.285544 -1.856887 15 1 0 0.220230 2.650383 1.811301 16 1 0 2.647392 1.824541 -0.959060 17 16 0 -1.602149 -0.092528 -0.515389 18 8 0 -2.042617 1.253297 -0.686005 19 8 0 -0.629596 -0.888246 -1.281125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387252 0.000000 3 C 2.478429 1.479411 0.000000 4 C 2.866659 2.505261 1.486974 0.000000 5 C 2.402011 2.750731 2.511150 1.487689 0.000000 6 C 1.410013 2.418952 2.883563 2.489364 1.392870 7 H 4.574710 3.466955 2.138103 2.778980 4.232252 8 H 1.090422 2.156158 3.454913 3.953010 3.387862 9 H 2.155573 1.090443 2.191995 3.481591 3.837295 10 C 3.660915 2.460872 1.341378 2.490608 3.774710 11 C 4.184021 3.771412 2.498390 1.339983 2.458611 12 H 3.397372 3.828265 3.488107 2.211475 1.091712 13 H 2.170866 3.400402 3.964539 3.462657 2.161074 14 H 4.831244 4.640776 3.495983 2.135893 2.722716 15 H 4.031986 2.729050 2.134577 3.488870 4.645618 16 H 4.885975 4.232317 2.789074 2.135784 3.467681 17 S 2.834852 2.325976 2.730078 3.042749 2.944990 18 O 3.936961 2.993887 3.050492 3.642376 4.025579 19 O 2.897526 2.871532 2.945610 2.498532 1.917948 6 7 8 9 10 6 C 0.000000 7 H 4.902090 0.000000 8 H 2.164657 5.488936 0.000000 9 H 3.411235 3.747634 2.493358 0.000000 10 C 4.204075 1.079602 4.514448 2.668742 0.000000 11 C 3.658657 2.745472 5.261995 4.664076 2.975959 12 H 2.167243 4.965424 4.296910 4.908688 4.668887 13 H 1.084441 5.959045 2.494144 4.306590 5.277486 14 H 4.021640 3.774798 5.889104 5.604572 4.056520 15 H 4.855355 1.800986 4.697034 2.483583 1.080036 16 H 4.575568 2.141717 5.946990 4.959211 2.746665 17 S 3.135925 4.380524 3.525007 2.796999 3.635934 18 O 4.401610 4.060702 4.616819 3.113909 3.440812 19 O 2.483116 4.646370 3.739093 3.717780 4.085156 11 12 13 14 15 11 C 0.000000 12 H 2.688248 0.000000 13 H 4.507255 2.513254 0.000000 14 H 1.080623 2.505473 4.681688 0.000000 15 H 4.055986 5.607409 5.909421 5.136537 0.000000 16 H 1.081561 3.767800 5.483254 1.803817 3.774657 17 S 4.105774 3.630560 3.939028 4.740398 4.032135 18 O 4.453095 4.695151 5.294931 5.198244 3.648131 19 O 3.439954 2.297519 3.155747 3.790900 4.775688 16 17 18 19 16 H 0.000000 17 S 4.683012 0.000000 18 O 4.732553 1.426311 0.000000 19 O 4.266332 1.471523 2.633818 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 -0.217052 -1.282602 1.585703 2 6 0 -0.270325 0.097601 1.456586 3 6 0 0.775827 0.800740 0.682106 4 6 0 1.419865 -0.003761 -0.389848 5 6 0 0.904176 -1.391562 -0.535766 6 6 0 0.394780 -2.055624 0.577618 7 1 0 1.879003 2.613806 0.422720 8 1 0 -0.747245 -1.783508 2.396264 9 1 0 -0.821245 0.699358 2.180078 10 6 0 1.116072 2.068631 0.957753 11 6 0 2.405570 0.446373 -1.178086 12 1 0 1.196566 -1.941137 -1.432599 13 1 0 0.331166 -3.137947 0.600914 14 1 0 2.861686 -0.144669 -1.959350 15 1 0 0.646017 2.653103 1.734875 16 1 0 2.825106 1.440070 -1.098525 17 16 0 -1.619885 0.122524 -0.437676 18 8 0 -1.883890 1.510622 -0.632227 19 8 0 -0.794406 -0.815400 -1.215018 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955433 1.1016147 0.9364222 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 349.5544988473 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_ts_exo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.953540303914E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0003 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35010 -0.30769 Alpha virt. eigenvalues -- -0.03077 -0.01504 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005675 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345777 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930445 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021825 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877266 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339782 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841048 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863390 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832231 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.357999 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319886 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856825 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.833275 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843401 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838983 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838874 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830049 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.612425 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.610843 Mulliken charges: 1 1 C -0.005675 2 C -0.345777 3 C 0.069555 4 C -0.021825 5 C 0.122734 6 C -0.339782 7 H 0.158952 8 H 0.136610 9 H 0.167769 10 C -0.357999 11 C -0.319886 12 H 0.143175 13 H 0.166725 14 H 0.156599 15 H 0.161017 16 H 0.161126 17 S 1.169951 18 O -0.612425 19 O -0.610843 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130935 2 C -0.178008 3 C 0.069555 4 C -0.021825 5 C 0.265909 6 C -0.173057 10 C -0.038030 11 C -0.002161 17 S 1.169951 18 O -0.612425 19 O -0.610843 APT charges: 1 1 C 0.315998 2 C -0.604772 3 C 0.124494 4 C -0.021261 5 C 0.317479 6 C -0.749230 7 H 0.158400 8 H 0.156116 9 H 0.180125 10 C -0.441852 11 C -0.384236 12 H 0.142624 13 H 0.217130 14 H 0.211959 15 H 0.213620 16 H 0.162702 17 S 1.197281 18 O -0.678071 19 O -0.518503 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472115 2 C -0.424647 3 C 0.124494 4 C -0.021261 5 C 0.460103 6 C -0.532100 10 C -0.069832 11 C -0.009575 17 S 1.197281 18 O -0.678071 19 O -0.518503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6165 Y= -1.0777 Z= 1.4847 Tot= 1.9354 N-N= 3.495544988473D+02 E-N=-6.274428415062D+02 KE=-3.453926158322D+01 Exact polarizability: 93.865 -11.217 130.079 -19.084 6.223 92.194 Approx polarizability: 69.765 -17.928 123.289 -17.787 5.507 75.211 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 --- -482.7920 -1.3872 -1.1262 -0.0381 0.0642 0.4630 Low frequencies --- 2.1770 53.3854 97.6022 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9065596 14.0318355 46.6156073 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 -- -482.7920 53.3854 97.6022 Red. masses -- 9.3131 4.0845 6.4757 Frc consts -- 1.2790 0.0069 0.0363 IR Inten -- 36.8367 0.2385 1.9951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.05 -0.04 0.01 0.03 -0.07 0.11 -0.02 2 6 0.24 -0.05 0.29 -0.05 0.01 0.01 -0.02 0.11 -0.07 3 6 0.01 -0.02 0.00 0.01 -0.01 0.07 0.11 0.02 0.01 4 6 0.02 -0.04 0.02 -0.07 0.04 -0.02 0.06 0.00 0.00 5 6 0.45 -0.19 0.25 0.02 0.00 0.06 0.02 0.01 0.03 6 6 0.07 -0.02 -0.07 0.02 0.01 0.07 -0.05 0.06 0.03 7 1 -0.05 0.01 -0.06 0.21 -0.10 0.28 0.45 -0.16 0.24 8 1 -0.22 -0.06 -0.16 -0.07 0.02 0.01 -0.13 0.16 -0.03 9 1 0.11 0.02 0.13 -0.08 0.02 -0.03 -0.04 0.16 -0.13 10 6 -0.01 0.00 -0.02 0.15 -0.08 0.21 0.32 -0.06 0.14 11 6 -0.02 0.02 -0.01 -0.25 0.14 -0.19 0.07 -0.05 -0.02 12 1 0.31 -0.08 0.14 0.06 -0.03 0.08 0.03 -0.03 0.06 13 1 -0.28 -0.01 -0.07 0.07 0.01 0.10 -0.07 0.07 0.07 14 1 0.03 0.01 0.03 -0.32 0.17 -0.25 0.04 -0.07 -0.01 15 1 0.01 -0.01 0.00 0.21 -0.12 0.28 0.38 -0.05 0.17 16 1 -0.11 0.06 -0.09 -0.35 0.19 -0.28 0.10 -0.06 -0.04 17 16 -0.07 0.02 -0.13 0.02 -0.01 -0.04 -0.03 -0.06 -0.05 18 8 -0.04 0.01 0.01 0.13 0.00 -0.14 -0.41 -0.12 0.07 19 8 -0.36 0.13 -0.14 0.00 -0.09 0.02 0.10 0.09 -0.08 4 5 6 A A A Frequencies -- 146.6836 181.2492 222.1811 Red. masses -- 6.8155 10.3146 5.5511 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2188 0.3188 14.9088 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 -0.04 0.12 -0.16 0.09 0.03 0.02 0.09 2 6 0.06 0.01 0.00 0.11 -0.14 0.15 0.22 0.03 0.28 3 6 0.04 0.04 0.01 0.02 -0.10 0.08 0.06 0.05 0.12 4 6 0.01 0.07 -0.03 -0.01 -0.07 0.04 -0.08 0.05 0.04 5 6 -0.04 0.09 -0.12 -0.04 -0.06 0.00 -0.22 0.10 -0.07 6 6 0.08 0.05 -0.10 0.03 -0.12 0.01 -0.22 0.05 -0.09 7 1 0.16 -0.01 0.17 -0.23 0.02 -0.13 -0.11 0.12 -0.20 8 1 0.18 -0.04 -0.03 0.20 -0.18 0.12 0.07 0.00 0.10 9 1 0.07 -0.03 0.04 0.18 -0.20 0.24 0.30 0.02 0.34 10 6 0.14 -0.02 0.13 -0.12 -0.04 -0.03 0.03 0.10 -0.01 11 6 0.20 0.00 0.17 -0.11 -0.03 -0.06 -0.06 0.00 0.04 12 1 -0.12 0.16 -0.19 -0.07 -0.04 -0.02 -0.19 0.12 -0.08 13 1 0.10 0.04 -0.13 0.04 -0.12 -0.03 -0.38 0.06 -0.21 14 1 0.24 0.01 0.18 -0.18 0.00 -0.12 -0.17 0.02 -0.03 15 1 0.21 -0.07 0.21 -0.11 -0.05 -0.02 0.15 0.11 0.04 16 1 0.32 -0.06 0.32 -0.13 -0.02 -0.09 0.07 -0.06 0.13 17 16 -0.14 -0.01 0.08 0.14 0.21 0.03 0.05 -0.10 -0.05 18 8 0.00 -0.03 -0.33 -0.39 0.03 -0.39 0.05 -0.11 -0.04 19 8 -0.25 -0.14 0.13 0.14 0.14 0.12 0.04 -0.03 -0.16 7 8 9 A A A Frequencies -- 252.8333 296.5393 327.8743 Red. masses -- 4.6260 11.4267 3.0693 Frc consts -- 0.1742 0.5920 0.1944 IR Inten -- 13.8952 40.5919 16.2472 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 0.16 -0.13 0.01 -0.11 0.02 -0.04 0.03 2 6 -0.02 -0.02 0.03 0.03 0.02 0.01 -0.01 -0.03 0.04 3 6 -0.10 0.01 -0.03 0.02 0.02 0.01 -0.02 -0.06 0.02 4 6 -0.13 0.01 -0.05 -0.03 0.01 -0.02 -0.01 -0.05 0.02 5 6 -0.13 0.00 -0.03 -0.01 0.00 -0.05 -0.03 -0.03 -0.01 6 6 0.18 0.01 0.12 -0.07 0.00 -0.07 0.02 -0.03 0.03 7 1 -0.01 -0.02 0.12 0.01 0.01 -0.12 0.20 -0.27 -0.37 8 1 0.47 -0.01 0.30 -0.29 0.01 -0.22 0.05 -0.05 0.04 9 1 -0.10 -0.04 -0.03 0.02 0.02 0.00 0.00 -0.03 0.04 10 6 0.00 -0.04 0.10 0.04 0.03 -0.06 0.16 -0.06 -0.19 11 6 0.00 -0.11 0.05 0.00 0.15 0.10 -0.04 0.19 0.12 12 1 -0.21 -0.01 -0.05 0.11 0.00 -0.01 -0.04 -0.03 -0.02 13 1 0.38 0.01 0.24 -0.13 0.00 -0.10 0.06 -0.03 0.04 14 1 0.02 -0.18 0.11 0.11 0.27 0.07 0.10 0.40 0.06 15 1 0.07 -0.11 0.20 0.10 0.06 -0.04 0.32 0.15 -0.26 16 1 0.11 -0.16 0.08 -0.05 0.16 0.27 -0.21 0.25 0.31 17 16 -0.01 0.05 -0.17 0.27 0.12 -0.13 -0.09 0.00 -0.06 18 8 -0.02 0.07 0.10 -0.20 0.04 0.21 0.02 0.03 0.01 19 8 -0.04 -0.03 -0.08 -0.21 -0.50 0.21 0.08 0.03 0.07 10 11 12 A A A Frequencies -- 335.0011 401.4643 427.4561 Red. masses -- 7.2844 2.5835 3.0200 Frc consts -- 0.4817 0.2453 0.3251 IR Inten -- 72.1147 0.0321 2.6802 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.06 -0.08 -0.06 -0.12 0.06 0.00 0.01 2 6 -0.15 0.03 -0.06 -0.04 -0.03 0.05 -0.05 0.00 -0.10 3 6 -0.16 0.00 -0.11 -0.06 0.07 0.11 0.16 -0.04 0.16 4 6 -0.15 -0.04 -0.07 -0.11 0.08 0.06 0.14 -0.07 0.18 5 6 0.01 -0.09 -0.01 0.02 0.06 0.00 -0.05 0.02 -0.01 6 6 -0.01 0.02 0.03 0.16 -0.02 0.00 0.05 -0.01 0.03 7 1 0.17 -0.21 -0.08 0.07 -0.10 -0.30 0.17 -0.05 0.12 8 1 0.19 0.05 0.16 -0.27 -0.14 -0.28 0.11 0.02 0.05 9 1 -0.15 0.05 -0.07 -0.09 -0.11 0.07 -0.17 0.00 -0.19 10 6 0.08 -0.08 -0.06 0.10 0.07 -0.07 -0.01 0.05 -0.04 11 6 -0.03 0.11 0.16 -0.06 -0.13 0.02 -0.06 0.02 -0.01 12 1 -0.01 -0.11 0.01 0.07 0.12 -0.03 -0.16 0.08 -0.08 13 1 0.00 0.02 0.12 0.40 -0.03 0.05 0.10 -0.02 0.05 14 1 0.26 0.23 0.25 -0.21 -0.30 0.05 -0.38 0.19 -0.32 15 1 0.24 -0.02 -0.02 0.32 0.24 -0.07 -0.36 0.24 -0.39 16 1 -0.21 0.19 0.31 0.15 -0.21 -0.11 0.09 -0.05 0.14 17 16 0.21 -0.01 0.19 0.02 0.00 0.02 0.00 0.01 0.00 18 8 -0.01 -0.08 -0.07 0.00 -0.01 -0.01 -0.02 0.01 0.00 19 8 -0.16 0.08 -0.30 -0.01 0.01 -0.02 -0.12 -0.02 -0.12 13 14 15 A A A Frequencies -- 455.3159 490.9722 550.0921 Red. masses -- 2.7441 3.6165 3.3714 Frc consts -- 0.3352 0.5136 0.6011 IR Inten -- 7.1851 3.2463 3.2664 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 -0.02 0.00 -0.05 0.15 0.04 0.17 -0.09 2 6 -0.05 0.00 -0.08 -0.16 -0.06 0.09 -0.06 0.14 0.14 3 6 -0.09 0.13 -0.01 -0.12 -0.11 0.04 -0.06 -0.06 0.01 4 6 -0.02 0.00 0.13 0.12 0.12 0.01 -0.07 -0.10 0.01 5 6 0.08 -0.04 0.03 0.07 0.17 0.01 0.08 -0.10 -0.17 6 6 -0.11 -0.10 -0.12 -0.06 0.17 -0.05 0.06 0.12 -0.10 7 1 0.26 -0.07 0.12 0.18 -0.39 -0.10 0.23 -0.20 0.29 8 1 0.42 0.03 0.17 0.21 -0.17 0.21 0.08 0.03 -0.13 9 1 -0.08 -0.10 -0.02 -0.16 -0.03 0.06 -0.02 0.13 0.17 10 6 0.07 0.09 0.01 0.01 -0.14 -0.08 -0.05 -0.07 0.02 11 6 -0.08 -0.06 0.03 0.10 -0.01 -0.12 -0.07 -0.06 0.04 12 1 0.16 0.07 -0.01 0.09 0.14 0.03 0.10 -0.10 -0.16 13 1 -0.42 -0.08 -0.26 -0.19 0.16 -0.26 0.00 0.13 0.07 14 1 0.01 -0.21 0.20 -0.06 -0.19 -0.08 -0.31 0.09 -0.21 15 1 0.04 0.21 -0.10 0.04 0.09 -0.24 -0.34 0.04 -0.24 16 1 -0.22 0.02 -0.24 0.23 -0.06 -0.32 0.15 -0.18 0.31 17 16 0.00 0.00 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.00 18 8 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 0.00 19 8 0.02 -0.01 0.05 -0.03 -0.03 0.01 0.06 0.02 0.08 16 17 18 A A A Frequencies -- 596.8190 603.7308 720.9572 Red. masses -- 1.1845 1.4057 3.5492 Frc consts -- 0.2486 0.3019 1.0869 IR Inten -- 5.4569 5.3314 5.5937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 0.01 0.05 -0.03 0.02 -0.02 0.07 2 6 0.06 -0.02 0.04 -0.03 0.05 0.03 -0.02 -0.03 -0.07 3 6 -0.02 0.02 -0.04 0.04 -0.05 0.06 0.22 -0.08 0.20 4 6 0.00 0.01 -0.01 0.05 -0.06 0.07 -0.24 0.09 -0.20 5 6 -0.05 0.02 0.00 -0.02 0.00 -0.07 0.07 -0.03 -0.02 6 6 0.02 -0.02 0.02 0.04 0.05 -0.02 -0.04 0.05 -0.02 7 1 0.43 -0.19 0.42 -0.21 0.07 -0.19 0.03 0.02 0.03 8 1 -0.11 -0.02 -0.05 -0.01 0.00 -0.07 0.06 -0.02 0.09 9 1 0.15 -0.03 0.12 -0.08 0.05 -0.02 -0.27 0.03 -0.31 10 6 0.01 0.00 0.00 -0.02 -0.02 0.00 -0.01 0.03 -0.01 11 6 0.01 0.01 -0.01 -0.02 -0.01 0.00 0.00 -0.03 0.03 12 1 -0.08 0.02 -0.01 -0.13 0.04 -0.13 0.32 -0.15 0.14 13 1 0.13 -0.02 0.04 0.03 0.05 0.02 -0.10 0.05 -0.05 14 1 0.24 -0.09 0.20 0.37 -0.21 0.38 0.30 -0.16 0.31 15 1 -0.39 0.18 -0.36 0.12 -0.09 0.13 -0.30 0.17 -0.30 16 1 -0.20 0.12 -0.20 -0.48 0.21 -0.43 -0.06 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.03 19 20 21 A A A Frequencies -- 779.3115 823.6079 840.7437 Red. masses -- 1.4029 5.1098 2.8439 Frc consts -- 0.5020 2.0422 1.1844 IR Inten -- 112.2632 0.7720 1.6228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 -0.14 -0.15 0.23 0.04 0.03 -0.01 2 6 0.00 0.02 0.00 0.09 -0.17 -0.09 0.12 0.01 -0.11 3 6 0.01 -0.02 0.01 0.00 0.12 -0.12 0.04 -0.10 -0.09 4 6 0.01 0.00 0.02 0.02 -0.14 0.10 -0.09 0.04 0.10 5 6 0.03 0.00 -0.01 0.08 -0.03 -0.18 0.01 0.15 0.07 6 6 -0.06 0.01 -0.02 0.00 0.30 -0.04 0.06 0.05 0.02 7 1 -0.05 0.02 -0.03 0.07 0.26 0.17 -0.05 0.04 0.09 8 1 0.35 0.04 0.23 -0.13 -0.26 0.14 -0.22 0.12 -0.13 9 1 0.37 -0.03 0.33 -0.05 -0.03 -0.30 0.28 0.10 -0.06 10 6 0.00 -0.01 0.00 0.06 0.12 0.00 0.00 -0.15 -0.07 11 6 0.00 0.00 0.01 -0.10 -0.08 0.06 -0.12 -0.01 0.12 12 1 0.49 -0.12 0.21 0.19 -0.15 -0.06 0.17 0.21 0.08 13 1 0.44 -0.01 0.22 0.25 0.26 -0.07 -0.30 0.07 -0.31 14 1 -0.01 -0.02 0.01 -0.07 0.08 -0.03 -0.29 -0.25 0.18 15 1 0.00 -0.02 0.01 0.03 -0.04 0.11 -0.21 -0.39 0.01 16 1 -0.03 0.01 -0.05 -0.27 0.00 0.16 0.01 -0.07 -0.04 17 16 -0.03 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 18 8 -0.02 0.06 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 19 8 0.02 -0.07 -0.08 0.00 0.01 0.03 0.03 -0.04 -0.03 22 23 24 A A A Frequencies -- 856.1226 916.8178 947.1516 Red. masses -- 2.6354 1.4186 1.5576 Frc consts -- 1.1381 0.7026 0.8233 IR Inten -- 6.6243 2.7869 7.9048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.04 -0.07 -0.02 -0.03 -0.02 0.00 0.04 2 6 0.03 0.00 -0.05 -0.07 -0.01 -0.06 0.03 -0.02 -0.05 3 6 0.03 -0.04 -0.03 0.03 0.00 0.03 0.00 0.00 0.01 4 6 -0.01 0.03 0.05 -0.02 -0.01 -0.02 0.00 0.04 0.00 5 6 -0.02 0.06 0.04 0.03 0.00 0.01 0.03 -0.12 -0.07 6 6 -0.09 -0.02 -0.07 0.08 0.04 0.05 -0.02 0.01 0.02 7 1 -0.05 0.04 0.01 -0.05 0.03 -0.06 0.01 -0.14 -0.09 8 1 0.38 0.10 0.27 0.28 -0.01 0.21 -0.06 0.08 0.06 9 1 0.03 0.06 -0.10 0.56 -0.07 0.48 0.18 0.02 0.04 10 6 0.00 -0.05 -0.03 0.01 0.02 0.01 -0.02 0.00 0.03 11 6 -0.03 0.01 0.03 -0.01 -0.03 -0.01 0.01 0.13 0.06 12 1 -0.06 0.17 -0.04 -0.26 0.04 -0.10 -0.29 -0.09 -0.18 13 1 0.68 -0.04 0.28 -0.35 0.05 -0.21 -0.06 0.01 0.19 14 1 -0.09 -0.11 0.08 0.09 0.07 -0.01 -0.36 -0.39 0.17 15 1 -0.06 -0.15 0.02 0.01 0.07 -0.02 0.08 0.14 -0.03 16 1 0.02 -0.01 -0.08 -0.09 0.00 0.12 0.42 -0.06 -0.45 17 16 0.05 -0.01 -0.05 0.01 0.00 -0.02 0.00 0.00 0.00 18 8 0.04 -0.14 0.01 0.01 -0.04 0.01 0.00 0.01 0.00 19 8 -0.10 0.14 0.13 -0.02 0.03 0.02 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 949.8965 980.5248 989.3700 Red. masses -- 1.5538 1.5751 1.5625 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4782 2.6704 47.8353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.01 -0.12 0.00 -0.07 -0.05 0.00 -0.05 2 6 -0.08 0.01 0.10 0.11 0.00 0.03 0.03 0.00 0.02 3 6 0.03 0.02 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 4 6 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 -0.01 0.01 5 6 0.01 -0.03 0.00 0.04 0.02 0.03 -0.12 -0.01 -0.06 6 6 0.02 -0.03 0.00 0.03 0.00 0.01 0.10 -0.01 0.05 7 1 -0.05 0.56 0.33 0.07 -0.21 -0.04 0.03 -0.05 0.00 8 1 0.23 -0.15 0.10 0.52 0.09 0.39 0.24 0.01 0.14 9 1 -0.19 -0.03 0.02 -0.31 0.12 -0.39 -0.16 0.01 -0.14 10 6 0.11 0.03 -0.10 -0.04 -0.01 0.02 -0.01 0.01 0.00 11 6 0.01 0.05 0.01 -0.02 -0.02 0.00 0.02 0.04 0.02 12 1 -0.16 0.02 -0.09 -0.31 0.15 -0.18 0.62 -0.27 0.35 13 1 -0.06 -0.03 -0.04 -0.05 0.00 -0.08 -0.39 0.01 -0.15 14 1 -0.10 -0.12 0.06 0.03 0.03 0.00 -0.11 -0.08 0.01 15 1 -0.30 -0.45 0.08 0.11 0.11 0.01 0.07 0.02 0.03 16 1 0.15 -0.02 -0.13 -0.03 -0.02 0.11 0.07 0.02 -0.20 17 16 0.00 0.00 0.01 -0.01 -0.01 0.02 0.00 0.01 -0.01 18 8 0.00 0.02 0.00 -0.01 0.05 -0.01 0.01 -0.05 0.00 19 8 0.01 -0.02 -0.01 0.04 -0.04 -0.03 -0.04 0.04 0.02 28 29 30 A A A Frequencies -- 1028.5621 1039.6120 1138.6180 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0249 102.9566 7.8820 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.11 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 0.05 0.04 3 6 0.04 -0.02 0.04 -0.01 0.00 -0.01 0.03 0.00 -0.04 4 6 -0.02 0.01 -0.02 -0.04 0.02 -0.03 -0.01 0.02 0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.12 -0.02 7 1 0.45 -0.20 0.44 -0.15 0.07 -0.15 0.00 -0.02 -0.02 8 1 -0.03 -0.01 -0.02 0.02 0.00 0.01 -0.11 0.05 0.10 9 1 0.06 -0.01 0.06 -0.03 0.01 -0.03 0.27 0.59 -0.16 10 6 -0.11 0.05 -0.11 0.04 -0.02 0.04 -0.01 0.01 0.02 11 6 0.04 -0.02 0.04 0.11 -0.06 0.11 0.00 0.00 0.00 12 1 -0.04 0.01 -0.02 -0.06 0.01 -0.02 0.33 0.47 -0.25 13 1 0.02 0.00 0.01 0.01 0.00 -0.01 0.08 -0.12 -0.23 14 1 -0.14 0.08 -0.14 -0.44 0.23 -0.43 0.02 0.03 -0.01 15 1 0.44 -0.22 0.43 -0.16 0.07 -0.15 0.06 0.09 -0.01 16 1 -0.16 0.08 -0.14 -0.45 0.22 -0.42 0.00 0.00 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 31 32 33 A A A Frequencies -- 1146.1833 1168.0658 1182.6666 Red. masses -- 1.4810 9.6172 1.0941 Frc consts -- 1.1463 7.7310 0.9017 IR Inten -- 31.9773 180.9412 7.8206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 0.02 2 6 0.05 -0.04 -0.03 -0.01 0.05 0.04 0.01 0.02 0.00 3 6 -0.06 0.00 0.06 0.01 0.00 -0.02 -0.04 0.00 0.04 4 6 0.00 0.09 0.04 -0.01 -0.04 -0.03 0.00 -0.03 -0.01 5 6 0.02 -0.04 -0.08 0.09 0.00 0.03 0.02 0.00 -0.03 6 6 0.00 -0.02 0.03 -0.03 -0.02 0.00 0.01 -0.02 0.00 7 1 -0.01 0.08 0.05 -0.03 0.00 -0.03 -0.01 0.04 0.03 8 1 -0.14 0.44 0.20 -0.02 -0.03 0.00 -0.21 0.62 0.26 9 1 -0.07 -0.23 0.05 -0.02 0.24 -0.15 -0.09 -0.17 0.09 10 6 0.03 -0.03 -0.04 0.00 0.01 0.03 0.01 0.00 -0.01 11 6 0.02 -0.04 -0.04 -0.01 0.01 0.02 0.00 0.01 0.00 12 1 0.20 0.34 -0.24 -0.24 -0.10 -0.03 -0.07 -0.20 0.07 13 1 -0.28 0.01 0.47 0.31 -0.05 -0.52 0.28 -0.05 -0.56 14 1 0.15 0.16 -0.08 -0.09 -0.07 0.02 0.00 -0.01 0.00 15 1 -0.11 -0.18 0.02 0.00 0.10 -0.06 -0.03 -0.05 0.01 16 1 -0.07 0.02 0.07 0.01 -0.01 0.00 0.03 0.00 -0.03 17 16 -0.01 0.03 0.00 -0.12 0.32 0.03 0.01 -0.01 0.00 18 8 0.01 -0.04 0.01 0.10 -0.49 0.07 0.00 0.02 0.00 19 8 0.00 -0.01 -0.01 0.12 -0.15 -0.13 -0.01 0.01 0.01 34 35 36 A A A Frequencies -- 1243.9522 1305.8650 1328.8548 Red. masses -- 1.3948 1.3363 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6705 15.7633 19.1421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.02 0.04 0.02 0.02 0.01 -0.03 2 6 -0.03 0.01 0.02 0.05 0.05 -0.05 0.02 -0.03 -0.02 3 6 0.08 0.00 -0.08 -0.03 0.02 0.04 -0.06 -0.03 0.05 4 6 -0.01 -0.11 -0.06 -0.02 0.04 0.04 -0.02 -0.08 -0.02 5 6 -0.01 0.02 0.04 -0.02 -0.09 0.00 -0.01 0.01 0.04 6 6 0.00 0.02 0.01 -0.02 0.01 0.05 -0.01 0.04 0.01 7 1 0.01 -0.08 -0.06 0.06 -0.26 -0.19 -0.10 0.41 0.31 8 1 -0.02 0.04 0.02 0.13 -0.39 -0.15 0.02 0.01 -0.03 9 1 -0.30 -0.56 0.27 -0.05 -0.17 0.06 0.09 0.11 -0.08 10 6 -0.02 0.02 0.03 0.01 0.00 -0.01 0.00 -0.03 -0.02 11 6 -0.01 0.03 0.03 0.00 -0.01 0.00 -0.02 0.00 0.02 12 1 0.25 0.55 -0.21 0.07 0.14 -0.10 0.06 0.16 -0.04 13 1 0.02 0.02 -0.02 0.19 -0.01 -0.40 0.02 0.03 -0.02 14 1 -0.11 -0.11 0.05 0.24 0.30 -0.09 0.25 0.34 -0.09 15 1 0.08 0.13 -0.02 -0.24 -0.31 0.09 0.25 0.32 -0.11 16 1 0.07 -0.02 -0.08 0.19 -0.07 -0.23 0.32 -0.12 -0.40 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5220 1371.1333 1433.9706 Red. masses -- 1.3759 2.4256 4.2648 Frc consts -- 1.4654 2.6867 5.1669 IR Inten -- 4.7646 26.3476 10.1654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.01 -0.02 0.00 0.04 -0.11 -0.02 0.18 2 6 0.05 0.03 -0.04 -0.04 0.04 0.04 0.11 0.25 -0.11 3 6 -0.05 -0.03 0.04 0.15 -0.03 -0.17 -0.09 0.00 0.09 4 6 0.03 0.06 0.00 -0.02 0.19 0.12 0.00 -0.12 -0.05 5 6 -0.02 -0.08 -0.01 0.01 -0.03 -0.06 0.12 0.23 -0.12 6 6 -0.02 0.00 0.05 0.01 -0.05 -0.02 0.04 -0.21 -0.04 7 1 -0.10 0.34 0.27 -0.07 0.15 0.14 -0.04 0.07 0.08 8 1 0.09 -0.26 -0.11 -0.03 0.00 0.04 0.05 -0.47 -0.03 9 1 -0.05 -0.13 0.04 -0.22 -0.33 0.18 -0.17 -0.31 0.20 10 6 -0.01 -0.05 -0.02 -0.04 -0.07 0.01 -0.01 -0.03 -0.01 11 6 0.04 0.01 -0.04 -0.05 -0.06 0.02 -0.02 0.00 0.02 12 1 0.08 0.13 -0.09 -0.17 -0.35 0.10 -0.09 -0.31 0.10 13 1 0.13 -0.02 -0.27 0.00 -0.04 -0.03 -0.19 -0.15 0.34 14 1 -0.23 -0.33 0.07 0.26 0.36 -0.07 0.00 0.01 0.00 15 1 0.24 0.27 -0.11 0.31 0.36 -0.13 0.01 0.01 -0.01 16 1 -0.29 0.12 0.36 0.08 -0.07 -0.12 0.06 -0.04 -0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 40 41 42 A A A Frequencies -- 1491.2127 1600.3655 1761.1595 Red. masses -- 9.7043 8.6315 9.9170 Frc consts -- 12.7143 13.0249 18.1230 IR Inten -- 233.3484 50.8395 3.2542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.41 0.25 -0.02 0.46 -0.01 0.00 -0.02 -0.01 2 6 0.00 -0.22 -0.10 -0.05 -0.43 0.05 -0.04 -0.05 0.03 3 6 -0.02 0.02 0.07 0.02 -0.01 -0.03 0.15 0.63 0.15 4 6 0.03 0.01 -0.01 0.01 -0.03 -0.02 0.17 0.01 -0.17 5 6 -0.21 -0.11 0.22 0.16 0.22 -0.26 0.01 -0.01 -0.01 6 6 0.26 -0.06 -0.51 -0.13 -0.21 0.28 -0.01 0.00 0.02 7 1 -0.01 0.07 0.01 0.05 0.00 -0.04 -0.19 -0.14 0.14 8 1 0.06 0.01 0.09 0.18 -0.20 -0.21 0.00 0.00 0.03 9 1 0.07 -0.28 0.12 0.13 -0.02 -0.12 0.06 0.12 -0.03 10 6 0.01 -0.01 -0.02 0.02 0.06 0.01 -0.13 -0.49 -0.11 11 6 0.02 0.02 -0.02 -0.04 -0.02 0.03 -0.12 -0.05 0.10 12 1 -0.09 -0.15 0.24 -0.01 -0.16 -0.07 0.04 0.02 -0.04 13 1 0.07 0.00 0.07 0.13 -0.15 -0.28 0.01 -0.01 0.00 14 1 0.00 -0.02 0.01 0.00 0.02 0.02 -0.06 0.02 0.07 15 1 -0.01 -0.05 0.01 -0.03 0.00 0.03 0.11 -0.15 -0.19 16 1 -0.02 0.03 0.03 -0.01 -0.04 -0.03 -0.03 -0.08 -0.01 17 16 -0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.09 -0.07 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6355 2723.0432 2728.1391 Red. masses -- 9.8020 1.0945 1.0950 Frc consts -- 18.0447 4.7818 4.8015 IR Inten -- 3.6702 37.0359 40.8690 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 3 6 -0.10 -0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.48 0.24 -0.38 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.03 -0.06 0.03 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.07 0.05 -0.05 -0.05 -0.04 0.04 0.50 0.40 -0.33 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.02 -0.03 9 1 -0.04 -0.01 0.03 0.01 -0.01 -0.01 -0.06 0.07 0.08 10 6 0.05 0.17 0.03 0.01 0.00 -0.01 -0.06 0.00 0.06 11 6 -0.39 -0.18 0.31 0.00 -0.08 -0.04 0.00 -0.01 0.00 12 1 0.07 0.09 -0.03 0.04 -0.08 -0.13 0.00 0.00 0.00 13 1 0.01 -0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 14 1 -0.11 0.17 0.20 -0.30 0.32 0.48 -0.03 0.04 0.05 15 1 -0.07 0.02 0.08 -0.03 0.04 0.05 0.26 -0.40 -0.47 16 1 -0.09 -0.27 -0.03 0.31 0.65 0.02 0.03 0.07 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1258 2743.3519 2753.0322 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1992 23.7585 127.2271 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.03 -0.04 0.02 0.01 -0.03 2 6 0.00 0.00 -0.01 -0.02 0.03 0.02 0.03 -0.03 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 7 1 -0.01 -0.01 0.01 0.05 0.04 -0.03 -0.07 -0.05 0.05 8 1 0.02 0.02 -0.02 -0.39 -0.37 0.61 -0.25 -0.25 0.40 9 1 -0.05 0.06 0.07 0.28 -0.30 -0.36 -0.41 0.45 0.53 10 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.26 0.49 0.80 -0.03 0.05 0.09 0.01 -0.02 -0.03 13 1 -0.01 -0.14 0.00 0.01 0.10 0.00 0.01 0.23 -0.01 14 1 -0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.01 0.02 0.02 -0.04 -0.04 0.00 0.00 0.00 16 1 0.06 0.12 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0374 2779.5125 2788.2645 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3767 220.5390 122.7401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.01 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 0.00 0.00 0.00 5 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 7 1 0.02 0.02 -0.01 -0.22 -0.16 0.16 0.43 0.30 -0.30 8 1 0.10 0.10 -0.16 -0.01 -0.01 0.01 -0.02 -0.02 0.04 9 1 0.05 -0.06 -0.07 0.00 0.00 0.00 -0.03 0.04 0.05 10 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.01 -0.05 -0.01 11 6 -0.01 0.00 0.01 -0.04 -0.02 0.04 -0.02 -0.01 0.02 12 1 -0.04 0.07 0.11 0.01 -0.02 -0.04 0.01 -0.02 -0.03 13 1 0.05 0.94 -0.03 -0.01 -0.13 0.00 0.00 -0.08 0.00 14 1 0.05 -0.07 -0.09 0.28 -0.35 -0.47 0.14 -0.18 -0.24 15 1 -0.01 0.01 0.01 0.15 -0.18 -0.24 -0.28 0.35 0.47 16 1 0.04 0.11 0.01 0.23 0.54 0.04 0.12 0.28 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.038101638.268961927.27293 X 0.99027 0.11573 -0.07724 Y -0.11422 0.99317 0.02377 Z 0.07946 -0.01472 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06218 0.05287 0.04494 Rotational constants (GHZ): 1.29554 1.10161 0.93642 1 imaginary frequencies ignored. Zero-point vibrational energy 344635.7 (Joules/Mol) 82.36991 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.43 211.04 260.78 319.67 (Kelvin) 363.77 426.65 471.74 481.99 577.62 615.01 655.10 706.40 791.46 858.69 868.63 1037.30 1121.25 1184.99 1209.64 1231.77 1319.09 1362.74 1366.69 1410.75 1423.48 1479.87 1495.77 1638.22 1649.10 1680.58 1701.59 1789.77 1878.85 1911.92 1934.46 1972.75 2063.16 2145.52 2302.57 2533.91 2543.23 3917.85 3925.18 3936.67 3947.07 3960.99 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151998 Sum of electronic and thermal Free Energies= 0.105054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.672 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115990D-43 -43.935578 -101.165406 Total V=0 0.276638D+17 16.441912 37.858900 Vib (Bot) 0.180475D-57 -57.743584 -132.959516 Vib (Bot) 1 0.387096D+01 0.587819 1.353503 Vib (Bot) 2 0.210366D+01 0.322975 0.743678 Vib (Bot) 3 0.138367D+01 0.141031 0.324736 Vib (Bot) 4 0.110767D+01 0.044410 0.102257 Vib (Bot) 5 0.889464D+00 -0.050871 -0.117136 Vib (Bot) 6 0.770897D+00 -0.113003 -0.260200 Vib (Bot) 7 0.642564D+00 -0.192083 -0.442288 Vib (Bot) 8 0.570615D+00 -0.243657 -0.561041 Vib (Bot) 9 0.556024D+00 -0.254906 -0.586944 Vib (Bot) 10 0.443489D+00 -0.353117 -0.813081 Vib (Bot) 11 0.408426D+00 -0.388887 -0.895446 Vib (Bot) 12 0.375004D+00 -0.425964 -0.980818 Vib (Bot) 13 0.337423D+00 -0.471825 -1.086418 Vib (Bot) 14 0.285259D+00 -0.544761 -1.254358 Vib (Bot) 15 0.251011D+00 -0.600307 -1.382259 Vib (Bot) 16 0.246379D+00 -0.608397 -1.400885 Vib (V=0) 0.430433D+03 2.633905 6.064791 Vib (V=0) 1 0.440312D+01 0.643760 1.482313 Vib (V=0) 2 0.266226D+01 0.425251 0.979176 Vib (V=0) 3 0.197123D+01 0.294738 0.678660 Vib (V=0) 4 0.171529D+01 0.234337 0.539582 Vib (V=0) 5 0.152037D+01 0.181948 0.418951 Vib (V=0) 6 0.141885D+01 0.151936 0.349846 Vib (V=0) 7 0.131418D+01 0.118655 0.273213 Vib (V=0) 8 0.125868D+01 0.099917 0.230067 Vib (V=0) 9 0.124777D+01 0.096135 0.221359 Vib (V=0) 10 0.116834D+01 0.067571 0.155587 Vib (V=0) 11 0.114561D+01 0.059037 0.135937 Vib (V=0) 12 0.112500D+01 0.051153 0.117785 Vib (V=0) 13 0.110320D+01 0.042656 0.098218 Vib (V=0) 14 0.107565D+01 0.031671 0.072925 Vib (V=0) 15 0.105947D+01 0.025089 0.057769 Vib (V=0) 16 0.105741D+01 0.024242 0.055820 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750744D+06 5.875492 13.528821 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002237 0.000002674 0.000001355 2 6 0.000001293 -0.000003123 0.000002320 3 6 0.000003449 0.000000660 0.000001052 4 6 -0.000006221 -0.000002178 -0.000001915 5 6 0.000003341 -0.000000890 0.000008310 6 6 0.000001249 0.000001597 -0.000006622 7 1 0.000000017 0.000000037 0.000000042 8 1 -0.000000313 -0.000000140 -0.000000147 9 1 0.000000456 -0.000000511 0.000002253 10 6 -0.000000512 0.000000233 -0.000000607 11 6 0.000000558 -0.000000505 0.000000085 12 1 -0.000002060 0.000001093 -0.000001235 13 1 0.000000040 0.000000131 0.000000058 14 1 -0.000000102 0.000000042 -0.000000175 15 1 -0.000000015 -0.000000005 0.000000028 16 1 0.000000240 0.000000003 0.000000213 17 16 -0.000007668 0.000001784 -0.000009184 18 8 0.000001715 0.000000283 -0.000000507 19 8 0.000002296 -0.000001186 0.000004675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009184 RMS 0.000002690 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007607 RMS 0.000001354 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 --- -0.04409 0.00193 0.00587 0.01024 0.01111 Eigenvalues --- 0.01431 0.01595 0.01768 0.01875 0.01937 Eigenvalues --- 0.02229 0.02347 0.02430 0.03207 0.03693 Eigenvalues --- 0.04348 0.04461 0.04853 0.05768 0.06614 Eigenvalues --- 0.07156 0.07410 0.08533 0.08585 0.09895 Eigenvalues --- 0.10366 0.10651 0.10708 0.10806 0.12786 Eigenvalues --- 0.14678 0.14960 0.16871 0.25908 0.26253 Eigenvalues --- 0.26784 0.26839 0.26949 0.27711 0.27920 Eigenvalues --- 0.28028 0.31728 0.34708 0.36033 0.38304 Eigenvalues --- 0.44491 0.50753 0.50777 0.58363 0.75677 Eigenvalues --- 0.76544 Eigenvectors required to have negative eigenvalues: R13 R6 R20 D41 D42 1 0.72668 0.46042 -0.16380 -0.14782 -0.13952 D31 R11 D1 R2 D11 1 0.13885 -0.12934 0.12172 0.12100 -0.12040 Angle between quadratic step and forces= 63.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008282 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62153 0.00000 0.00000 0.00000 0.00000 2.62153 R2 2.66454 0.00000 0.00000 0.00000 0.00000 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R5 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R6 4.39546 0.00001 0.00000 0.00016 0.00016 4.39561 R7 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R8 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R9 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R10 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R11 2.63214 -0.00001 0.00000 0.00000 0.00000 2.63214 R12 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R13 3.62440 0.00000 0.00000 -0.00015 -0.00015 3.62425 R14 2.04930 0.00000 0.00000 0.00000 0.00000 2.04929 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R20 2.78077 0.00000 0.00000 0.00002 0.00002 2.78079 A1 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A2 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A3 2.08357 0.00000 0.00000 0.00000 0.00000 2.08356 A4 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A5 2.10214 0.00000 0.00000 -0.00001 -0.00001 2.10212 A6 1.67975 0.00000 0.00000 0.00002 0.00002 1.67978 A7 2.02898 0.00000 0.00000 0.00001 0.00001 2.02899 A8 1.54965 0.00000 0.00000 -0.00004 -0.00004 1.54961 A9 1.81449 0.00000 0.00000 0.00004 0.00004 1.81453 A10 2.01144 0.00000 0.00000 -0.00001 -0.00001 2.01144 A11 2.11886 0.00000 0.00000 0.00001 0.00001 2.11887 A12 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A13 2.01007 0.00000 0.00000 0.00001 0.00001 2.01007 A14 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A15 2.10675 0.00000 0.00000 -0.00001 -0.00001 2.10675 A16 2.08646 0.00000 0.00000 0.00000 0.00000 2.08647 A17 2.04580 0.00000 0.00000 -0.00001 -0.00001 2.04579 A18 1.63233 0.00000 0.00000 0.00003 0.00003 1.63235 A19 2.11134 0.00000 0.00000 0.00001 0.00001 2.11134 A20 1.67340 0.00000 0.00000 -0.00001 -0.00001 1.67340 A21 1.66844 0.00000 0.00000 -0.00003 -0.00003 1.66841 A22 2.05873 0.00000 0.00000 -0.00001 -0.00001 2.05872 A23 2.10175 0.00000 0.00000 0.00001 0.00001 2.10176 A24 2.11116 0.00000 0.00000 0.00001 0.00001 2.11117 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A29 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A30 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A31 1.80175 0.00000 0.00000 0.00001 0.00001 1.80176 A32 1.66885 0.00000 0.00000 -0.00007 -0.00007 1.66879 A33 2.28113 0.00000 0.00000 -0.00005 -0.00005 2.28108 A34 2.09578 0.00000 0.00000 0.00005 0.00005 2.09583 D1 -0.49155 0.00000 0.00000 0.00000 0.00000 -0.49156 D2 3.04093 0.00000 0.00000 0.00002 0.00002 3.04095 D3 1.11701 0.00000 0.00000 -0.00004 -0.00004 1.11697 D4 2.77944 0.00000 0.00000 0.00000 0.00000 2.77944 D5 0.02874 0.00000 0.00000 0.00002 0.00002 0.02877 D6 -1.89518 0.00000 0.00000 -0.00004 -0.00004 -1.89522 D7 -0.02231 0.00000 0.00000 -0.00002 -0.00002 -0.02233 D8 -3.00282 0.00000 0.00000 -0.00002 -0.00002 -3.00284 D9 2.99134 0.00000 0.00000 -0.00003 -0.00003 2.99131 D10 0.01083 0.00000 0.00000 -0.00003 -0.00003 0.01080 D11 0.47621 0.00000 0.00000 0.00004 0.00004 0.47625 D12 -2.64965 0.00000 0.00000 0.00002 0.00002 -2.64963 D13 -3.04037 0.00000 0.00000 0.00001 0.00001 -3.04035 D14 0.11696 0.00000 0.00000 -0.00001 -0.00001 0.11695 D15 -1.20793 0.00000 0.00000 0.00004 0.00004 -1.20789 D16 1.94940 0.00000 0.00000 0.00001 0.00001 1.94941 D17 3.04510 0.00000 0.00000 0.00021 0.00021 3.04531 D18 -0.89715 0.00000 0.00000 0.00013 0.00013 -0.89701 D19 -1.14924 0.00000 0.00000 0.00020 0.00020 -1.14904 D20 1.19170 0.00000 0.00000 0.00013 0.00013 1.19183 D21 0.88903 0.00000 0.00000 0.00020 0.00020 0.88923 D22 -3.05322 0.00000 0.00000 0.00013 0.00013 -3.05309 D23 0.01299 0.00000 0.00000 -0.00005 -0.00005 0.01294 D24 -3.11599 0.00000 0.00000 -0.00003 -0.00003 -3.11602 D25 3.13851 0.00000 0.00000 -0.00003 -0.00003 3.13848 D26 0.00952 0.00000 0.00000 0.00000 0.00000 0.00952 D27 3.13207 0.00000 0.00000 0.00001 0.00001 3.13208 D28 -0.01987 0.00000 0.00000 0.00002 0.00002 -0.01985 D29 0.00751 0.00000 0.00000 -0.00001 -0.00001 0.00750 D30 3.13876 0.00000 0.00000 -0.00001 -0.00001 3.13875 D31 -0.51198 0.00000 0.00000 0.00003 0.00003 -0.51195 D32 2.92509 0.00000 0.00000 0.00002 0.00002 2.92510 D33 1.21230 0.00000 0.00000 0.00003 0.00003 1.21234 D34 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 D35 -0.22864 0.00000 0.00000 -0.00001 -0.00001 -0.22865 D36 -1.94143 0.00000 0.00000 0.00001 0.00001 -1.94142 D37 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D38 0.00613 0.00000 0.00000 -0.00001 -0.00001 0.00612 D39 0.02151 0.00000 0.00000 0.00002 0.00002 0.02153 D40 -3.12219 0.00000 0.00000 0.00002 0.00002 -3.12218 D41 0.53180 0.00000 0.00000 0.00001 0.00001 0.53181 D42 -2.77178 0.00000 0.00000 0.00001 0.00001 -2.77177 D43 -2.91659 0.00000 0.00000 0.00002 0.00002 -2.91657 D44 0.06301 0.00000 0.00000 0.00002 0.00002 0.06303 D45 -1.16878 0.00000 0.00000 -0.00002 -0.00002 -1.16880 D46 1.81082 0.00000 0.00000 -0.00002 -0.00002 1.81080 D47 -0.97767 0.00000 0.00000 0.00017 0.00017 -0.97750 D48 1.12020 0.00000 0.00000 0.00017 0.00017 1.12037 D49 -3.03373 0.00000 0.00000 0.00017 0.00017 -3.03355 D50 -0.12406 0.00000 0.00000 -0.00018 -0.00018 -0.12424 D51 1.84519 0.00000 0.00000 -0.00025 -0.00025 1.84495 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000475 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-2.073201D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3873 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(2,17) 2.326 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R10 R(4,11) 1.34 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R13 R(5,19) 1.9179 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0844 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0796 -DE/DX = 0.0 ! ! R16 R(10,15) 1.08 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0806 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4263 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7075 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.5007 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3795 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6327 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.4436 -DE/DX = 0.0 ! ! A6 A(1,2,17) 96.2427 -DE/DX = 0.0 ! ! A7 A(3,2,9) 116.2521 -DE/DX = 0.0 ! ! A8 A(3,2,17) 88.7886 -DE/DX = 0.0 ! ! A9 A(9,2,17) 103.9625 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.2473 -DE/DX = 0.0 ! ! A11 A(2,3,10) 121.4017 -DE/DX = 0.0 ! ! A12 A(4,3,10) 123.3444 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.1683 -DE/DX = 0.0 ! ! A14 A(3,4,11) 124.1197 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.708 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5456 -DE/DX = 0.0 ! ! A17 A(4,5,12) 117.2158 -DE/DX = 0.0 ! ! A18 A(4,5,19) 93.5255 -DE/DX = 0.0 ! ! A19 A(6,5,12) 120.9708 -DE/DX = 0.0 ! ! A20 A(6,5,19) 95.8789 -DE/DX = 0.0 ! ! A21 A(12,5,19) 95.5943 -DE/DX = 0.0 ! ! A22 A(1,6,5) 117.9567 -DE/DX = 0.0 ! ! A23 A(1,6,13) 120.4213 -DE/DX = 0.0 ! ! A24 A(5,6,13) 120.9608 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.6917 -DE/DX = 0.0 ! ! A26 A(3,10,15) 123.2969 -DE/DX = 0.0 ! ! A27 A(7,10,15) 113.0091 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.5074 -DE/DX = 0.0 ! ! A29 A(4,11,16) 123.4154 -DE/DX = 0.0 ! ! A30 A(14,11,16) 113.0771 -DE/DX = 0.0 ! ! A31 A(2,17,18) 103.2328 -DE/DX = 0.0 ! ! A32 A(2,17,19) 95.6181 -DE/DX = 0.0 ! ! A33 A(18,17,19) 130.699 -DE/DX = 0.0 ! ! A34 A(5,19,17) 120.0792 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -28.164 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 174.2326 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 63.9999 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 159.2503 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 1.6468 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -108.5858 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.2782 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -172.0488 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 171.3911 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.6205 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 27.285 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -151.8135 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -174.2002 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 6.7013 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -69.2092 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 111.6923 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) 174.4715 -DE/DX = 0.0 ! ! D18 D(1,2,17,19) -51.4027 -DE/DX = 0.0 ! ! D19 D(3,2,17,18) -65.8466 -DE/DX = 0.0 ! ! D20 D(3,2,17,19) 68.2793 -DE/DX = 0.0 ! ! D21 D(9,2,17,18) 50.9377 -DE/DX = 0.0 ! ! D22 D(9,2,17,19) -174.9365 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.7443 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -178.5333 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 179.8232 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) 0.5455 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) 179.4542 -DE/DX = 0.0 ! ! D28 D(2,3,10,15) -1.1384 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) 0.4303 -DE/DX = 0.0 ! ! D30 D(4,3,10,15) 179.8377 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -29.334 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) 167.5952 -DE/DX = 0.0 ! ! D33 D(3,4,5,19) 69.4598 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) 149.9704 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) -13.1003 -DE/DX = 0.0 ! ! D36 D(11,4,5,19) -111.2357 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) -179.5282 -DE/DX = 0.0 ! ! D38 D(3,4,11,16) 0.3511 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) 1.2322 -DE/DX = 0.0 ! ! D40 D(5,4,11,16) -178.8885 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 30.4702 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) -158.8115 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) -167.1082 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) 3.6101 -DE/DX = 0.0 ! ! D45 D(19,5,6,1) -66.966 -DE/DX = 0.0 ! ! D46 D(19,5,6,13) 103.7523 -DE/DX = 0.0 ! ! D47 D(4,5,19,17) -56.0164 -DE/DX = 0.0 ! ! D48 D(6,5,19,17) 64.1827 -DE/DX = 0.0 ! ! D49 D(12,5,19,17) -173.8197 -DE/DX = 0.0 ! ! D50 D(2,17,19,5) -7.1082 -DE/DX = 0.0 ! ! D51 D(18,17,19,5) 105.7218 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C8H8O2S1|EJR15|14-Dec-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||ex ercise3_ts_exo_ts_pm6||0,1|C,-0.1004313109,-1.3588713474,1.5285286661| C,-0.3336237799,0.0052138703,1.4317759828|C,0.6370255444,0.8644863278, 0.7189307808|C,1.4230720923,0.1856889321,-0.3452390977|C,1.1042168021, -1.2533694935,-0.5468865795|C,0.6470962177,-2.0127046496,0.5276078016| H,1.4957729842,2.8153083089,0.5506103097|H,-0.5886666506,-1.9501923268 ,2.3037614133|H,-0.9871453202,0.5061007324,2.1466805467|C,0.7933717091 ,2.1574732386,1.039922073|C,2.3683478533,0.7866932608,-1.0806313928|H, 1.501242222,-1.7317478701,-1.4443047014|H,0.7285302363,-3.0940646851,0 .5212620979|H,2.9287238573,0.285543631,-1.8568873192|H,0.2202301485,2. 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LONDON, 1891 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 18:46:09 2017.