Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10224. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 25-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 3\Diels-Alder2\DielsAlder2_exoTS.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.0236 -1.35864 -0.52089 C 0.25929 0.06367 1.47166 C -0.50181 -2.04589 0.55457 C 0.16322 -1.306 1.57223 C -0.73858 0.82599 0.68921 C -1.4332 0.06167 -0.38048 O 0.7607 -0.81358 -1.24145 S 1.62013 0.05139 -0.44702 O 2.00291 1.41381 -0.59812 C -2.38178 0.58043 -1.17323 H -2.87723 0.02077 -1.95355 H -2.72807 1.60199 -1.09966 C -0.9997 2.11286 0.96437 H -1.7299 2.70277 0.43044 H -0.49353 2.66882 1.73993 H -1.3492 -1.88048 -1.42222 H -0.45672 -3.13009 0.56325 H 0.694 -1.84878 2.35478 H 0.84674 0.63627 2.19137 Add virtual bond connecting atoms O7 and C1 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3788 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4848 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.0 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0912 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.3767 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.4796 calculate D2E/DX2 analytically ! ! R7 R(2,19) 1.0913 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4231 calculate D2E/DX2 analytically ! ! R9 R(3,17) 1.0852 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0903 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4869 calculate D2E/DX2 analytically ! ! R12 R(5,13) 1.3416 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.3407 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4553 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.4232 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.0806 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0799 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.0802 calculate D2E/DX2 analytically ! ! A1 A(3,1,6) 120.4901 calculate D2E/DX2 analytically ! ! A2 A(3,1,7) 94.5447 calculate D2E/DX2 analytically ! ! A3 A(3,1,16) 121.253 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 91.1164 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 116.9517 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 95.679 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 120.2762 calculate D2E/DX2 analytically ! ! A8 A(4,2,19) 120.757 calculate D2E/DX2 analytically ! ! A9 A(5,2,19) 116.1978 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 118.3889 calculate D2E/DX2 analytically ! ! A11 A(1,3,17) 121.3283 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 119.6233 calculate D2E/DX2 analytically ! ! A13 A(2,4,3) 119.8421 calculate D2E/DX2 analytically ! ! A14 A(2,4,18) 120.9139 calculate D2E/DX2 analytically ! ! A15 A(3,4,18) 118.8104 calculate D2E/DX2 analytically ! ! A16 A(2,5,6) 115.5095 calculate D2E/DX2 analytically ! ! A17 A(2,5,13) 121.1322 calculate D2E/DX2 analytically ! ! A18 A(6,5,13) 123.3453 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 115.5221 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 120.6231 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 123.8498 calculate D2E/DX2 analytically ! ! A22 A(1,7,8) 119.4832 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 132.0552 calculate D2E/DX2 analytically ! ! A24 A(6,10,11) 123.437 calculate D2E/DX2 analytically ! ! A25 A(6,10,12) 123.5047 calculate D2E/DX2 analytically ! ! A26 A(11,10,12) 113.058 calculate D2E/DX2 analytically ! ! A27 A(5,13,14) 123.6524 calculate D2E/DX2 analytically ! ! A28 A(5,13,15) 123.3492 calculate D2E/DX2 analytically ! ! A29 A(14,13,15) 112.9966 calculate D2E/DX2 analytically ! ! D1 D(6,1,3,4) -26.6986 calculate D2E/DX2 analytically ! ! D2 D(6,1,3,17) 162.646 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 67.2858 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,17) -103.3697 calculate D2E/DX2 analytically ! ! D5 D(16,1,3,4) 166.7456 calculate D2E/DX2 analytically ! ! D6 D(16,1,3,17) -3.9098 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,5) 25.7673 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,10) -153.4552 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -70.1701 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 110.6073 calculate D2E/DX2 analytically ! ! D11 D(16,1,6,5) -167.1166 calculate D2E/DX2 analytically ! ! D12 D(16,1,6,10) 13.6609 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,8) -63.1437 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,8) 57.5624 calculate D2E/DX2 analytically ! ! D15 D(16,1,7,8) 174.7882 calculate D2E/DX2 analytically ! ! D16 D(5,2,4,3) 25.462 calculate D2E/DX2 analytically ! ! D17 D(5,2,4,18) -162.1842 calculate D2E/DX2 analytically ! ! D18 D(19,2,4,3) -174.0988 calculate D2E/DX2 analytically ! ! D19 D(19,2,4,18) -1.745 calculate D2E/DX2 analytically ! ! D20 D(4,2,5,6) -24.6168 calculate D2E/DX2 analytically ! ! D21 D(4,2,5,13) 154.1151 calculate D2E/DX2 analytically ! ! D22 D(19,2,5,6) 174.0856 calculate D2E/DX2 analytically ! ! D23 D(19,2,5,13) -7.1825 calculate D2E/DX2 analytically ! ! D24 D(1,3,4,2) 0.664 calculate D2E/DX2 analytically ! ! D25 D(1,3,4,18) -171.8503 calculate D2E/DX2 analytically ! ! D26 D(17,3,4,2) 171.4831 calculate D2E/DX2 analytically ! ! D27 D(17,3,4,18) -1.0312 calculate D2E/DX2 analytically ! ! D28 D(2,5,6,1) -0.3512 calculate D2E/DX2 analytically ! ! D29 D(2,5,6,10) 178.8432 calculate D2E/DX2 analytically ! ! D30 D(13,5,6,1) -179.0518 calculate D2E/DX2 analytically ! ! D31 D(13,5,6,10) 0.1426 calculate D2E/DX2 analytically ! ! D32 D(2,5,13,14) -179.0036 calculate D2E/DX2 analytically ! ! D33 D(2,5,13,15) 1.5156 calculate D2E/DX2 analytically ! ! D34 D(6,5,13,14) -0.3737 calculate D2E/DX2 analytically ! ! D35 D(6,5,13,15) -179.8545 calculate D2E/DX2 analytically ! ! D36 D(1,6,10,11) -1.309 calculate D2E/DX2 analytically ! ! D37 D(1,6,10,12) 178.8557 calculate D2E/DX2 analytically ! ! D38 D(5,6,10,11) 179.5358 calculate D2E/DX2 analytically ! ! D39 D(5,6,10,12) -0.2995 calculate D2E/DX2 analytically ! ! D40 D(1,7,8,9) -108.9047 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 -1.023597 -1.358643 -0.520894 2 6 0 0.259285 0.063666 1.471660 3 6 0 -0.501810 -2.045886 0.554570 4 6 0 0.163218 -1.305995 1.572228 5 6 0 -0.738583 0.825991 0.689207 6 6 0 -1.433195 0.061668 -0.380477 7 8 0 0.760695 -0.813578 -1.241453 8 16 0 1.620127 0.051393 -0.447023 9 8 0 2.002911 1.413810 -0.598120 10 6 0 -2.381775 0.580432 -1.173225 11 1 0 -2.877227 0.020766 -1.953547 12 1 0 -2.728069 1.601988 -1.099660 13 6 0 -0.999704 2.112863 0.964367 14 1 0 -1.729899 2.702771 0.430438 15 1 0 -0.493532 2.668822 1.739931 16 1 0 -1.349204 -1.880483 -1.422217 17 1 0 -0.456715 -3.130087 0.563250 18 1 0 0.693995 -1.848777 2.354776 19 1 0 0.846739 0.636271 2.191367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.763878 0.000000 3 C 1.378836 2.422918 0.000000 4 C 2.406753 1.376704 1.423140 0.000000 5 C 2.513604 1.479565 2.884764 2.477566 0.000000 6 C 1.484847 2.508965 2.486679 2.869162 1.486909 7 O 2.000000 2.895160 2.517578 2.918262 2.943377 8 S 2.997154 2.352315 3.147123 2.835923 2.730299 9 O 4.105144 3.024419 4.424005 3.936016 3.085212 10 C 2.455646 3.773283 3.662935 4.192029 2.495803 11 H 2.718678 4.644523 4.025457 4.841042 3.493756 12 H 3.464900 4.231123 4.582542 4.894373 2.785726 13 C 3.775967 2.457968 4.208447 3.662031 1.341617 14 H 4.230718 3.464949 4.906461 4.577967 2.138217 15 H 4.648954 2.724985 4.861442 4.032197 2.135438 16 H 1.091201 3.839463 2.157110 3.403551 3.486541 17 H 2.152844 3.396752 1.085173 2.174779 3.968106 18 H 3.385237 2.150885 2.170148 1.090283 3.461327 19 H 3.851519 1.091310 3.419306 2.150100 2.192196 6 7 8 9 10 6 C 0.000000 7 O 2.514058 0.000000 8 S 3.054064 1.455307 0.000000 9 O 3.698984 2.630254 1.423213 0.000000 10 C 1.340660 3.438464 4.101521 4.500082 0.000000 11 H 2.135755 3.799695 4.743073 5.252952 1.080556 12 H 2.136939 4.245767 4.662305 4.761210 1.081160 13 C 2.490767 4.065551 3.620110 3.456261 2.971155 14 H 2.778676 4.622011 4.361470 4.080836 2.738795 15 H 3.489463 4.752772 4.012637 3.643318 4.051335 16 H 2.205499 2.371210 3.674245 4.771601 2.680355 17 H 3.468636 3.178876 3.931379 5.295804 4.526495 18 H 3.956810 3.742853 3.509764 4.591005 5.273349 19 H 3.484630 3.727428 2.810927 3.118099 4.663357 11 12 13 14 15 11 H 0.000000 12 H 1.803229 0.000000 13 C 4.051689 2.740154 0.000000 14 H 3.767346 2.132901 1.079933 0.000000 15 H 5.131860 3.767568 1.080185 1.801257 0.000000 16 H 2.496380 3.759377 4.665270 4.958173 5.606026 17 H 4.703299 5.506074 5.286233 5.971672 5.917202 18 H 5.900039 5.962502 4.527300 5.504083 4.711365 19 H 5.605986 4.954061 2.663683 3.743041 2.476163 16 17 18 19 16 H 0.000000 17 H 2.510005 0.000000 18 H 4.294339 2.485046 0.000000 19 H 4.920793 4.305254 2.495095 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 1.023598 1.358642 -0.520894 2 6 0 -0.259285 -0.063666 1.471660 3 6 0 0.501811 2.045886 0.554570 4 6 0 -0.163217 1.305995 1.572228 5 6 0 0.738583 -0.825991 0.689207 6 6 0 1.433195 -0.061669 -0.380477 7 8 0 -0.760695 0.813578 -1.241453 8 16 0 -1.620127 -0.051392 -0.447023 9 8 0 -2.002912 -1.413809 -0.598120 10 6 0 2.381775 -0.580433 -1.173225 11 1 0 2.877227 -0.020767 -1.953547 12 1 0 2.728068 -1.601989 -1.099660 13 6 0 0.999703 -2.112864 0.964367 14 1 0 1.729898 -2.702772 0.430438 15 1 0 0.493531 -2.668822 1.739931 16 1 0 1.349205 1.880482 -1.422217 17 1 0 0.456716 3.130087 0.563250 18 1 0 -0.693994 1.848777 2.354776 19 1 0 -0.846739 -0.636271 2.191367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2969705 1.0902861 0.9289089 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 348.9837751246 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) = 0.876065198730E-02 A.U. after 22 cycles NFock= 21 Conv=0.39D-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=1.41D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.55D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.20D-04 Max=4.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.62D-05 Max=9.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.21D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.20D-06 Max=9.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.73D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 49 RMS=1.46D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.48D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.14D-09 Max=4.16D-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 -- -1.17078 -1.10737 -1.07668 -1.01469 -0.99079 Alpha occ. eigenvalues -- -0.90058 -0.84631 -0.77085 -0.74409 -0.71726 Alpha occ. eigenvalues -- -0.63300 -0.60687 -0.59900 -0.58397 -0.54388 Alpha occ. eigenvalues -- -0.53857 -0.52646 -0.52091 -0.51006 -0.49049 Alpha occ. eigenvalues -- -0.47229 -0.45338 -0.44143 -0.43319 -0.42668 Alpha occ. eigenvalues -- -0.40233 -0.37239 -0.34740 -0.31058 Alpha virt. eigenvalues -- -0.03166 -0.01245 0.02369 0.02873 0.04366 Alpha virt. eigenvalues -- 0.08598 0.10472 0.13554 0.13832 0.15209 Alpha virt. eigenvalues -- 0.16542 0.17651 0.18966 0.19635 0.20752 Alpha virt. eigenvalues -- 0.21153 0.21258 0.21537 0.21922 0.22334 Alpha virt. eigenvalues -- 0.22697 0.22720 0.23794 0.28422 0.29371 Alpha virt. eigenvalues -- 0.29882 0.30628 0.33509 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.919103 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.318323 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.312933 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.022449 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.940891 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.006113 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.611014 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.831749 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.609711 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.327179 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.842778 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839745 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 H 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 C 4.352092 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840606 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839292 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854934 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.835858 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861962 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.833267 Mulliken charges: 1 1 C 0.080897 2 C -0.318323 3 C -0.312933 4 C -0.022449 5 C 0.059109 6 C -0.006113 7 O -0.611014 8 S 1.168251 9 O -0.609711 10 C -0.327179 11 H 0.157222 12 H 0.160255 13 C -0.352092 14 H 0.159394 15 H 0.160708 16 H 0.145066 17 H 0.164142 18 H 0.138038 19 H 0.166733 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225963 2 C -0.151590 3 C -0.148792 4 C 0.115589 5 C 0.059109 6 C -0.006113 7 O -0.611014 8 S 1.168251 9 O -0.609711 10 C -0.009702 13 C -0.031990 APT charges: 1 1 C 0.080897 2 C -0.318323 3 C -0.312933 4 C -0.022449 5 C 0.059109 6 C -0.006113 7 O -0.611014 8 S 1.168251 9 O -0.609711 10 C -0.327179 11 H 0.157222 12 H 0.160255 13 C -0.352092 14 H 0.159394 15 H 0.160708 16 H 0.145066 17 H 0.164142 18 H 0.138038 19 H 0.166733 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.225963 2 C -0.151590 3 C -0.148792 4 C 0.115589 5 C 0.059109 6 C -0.006113 7 O -0.611014 8 S 1.168251 9 O -0.609711 10 C -0.009702 13 C -0.031990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6255 Y= 0.9654 Z= 1.5695 Tot= 1.9459 N-N= 3.489837751246D+02 E-N=-6.263020654706D+02 KE=-3.454338514365D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 67.838 17.951 121.634 -22.199 -4.852 72.057 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 -0.006253894 -0.001905631 0.002486225 2 6 -0.003454054 0.000050696 0.004901852 3 6 0.000019229 0.000021556 0.000019022 4 6 -0.000009297 -0.000013800 -0.000015139 5 6 -0.000010142 -0.000018720 -0.000000800 6 6 0.000002450 0.000005366 0.000009690 7 8 0.006271931 0.001918611 -0.002491628 8 16 0.003438440 -0.000054540 -0.004915194 9 8 0.000001251 0.000001255 0.000005378 10 6 -0.000002345 0.000001699 -0.000000236 11 1 0.000000996 0.000000484 0.000001676 12 1 0.000000220 0.000000519 -0.000000895 13 6 -0.000008978 0.000003061 0.000005800 14 1 0.000003511 0.000002054 -0.000001967 15 1 0.000002144 0.000001042 -0.000003502 16 1 0.000006515 0.000002769 0.000015874 17 1 -0.000005733 -0.000009242 -0.000002497 18 1 0.000002316 -0.000001019 0.000000413 19 1 -0.000004559 -0.000006160 -0.000014071 ------------------------------------------------------------------- Cartesian Forces: Max 0.006271931 RMS 0.001727485 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016287188 RMS 0.002736917 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03416 0.00185 0.00784 0.01060 0.01204 Eigenvalues --- 0.01686 0.01825 0.01932 0.01985 0.02079 Eigenvalues --- 0.02388 0.02894 0.03928 0.04311 0.04482 Eigenvalues --- 0.04580 0.06969 0.07912 0.08394 0.08536 Eigenvalues --- 0.08600 0.10161 0.10412 0.10674 0.10791 Eigenvalues --- 0.10892 0.13831 0.14832 0.14847 0.15851 Eigenvalues --- 0.18085 0.20481 0.25995 0.26404 0.26841 Eigenvalues --- 0.26903 0.27293 0.27929 0.27994 0.28058 Eigenvalues --- 0.30841 0.36785 0.37331 0.39284 0.45590 Eigenvalues --- 0.50334 0.56587 0.62107 0.75386 0.76158 Eigenvalues --- 0.79255 Eigenvectors required to have negative eigenvalues: R3 D20 D16 D1 D17 1 -0.77753 -0.20797 0.20368 -0.18410 0.18023 D21 D7 R14 D2 D8 1 -0.16614 0.16433 0.15737 -0.15515 0.13169 RFO step: Lambda0=3.121397962D-03 Lambda=-1.32336381D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03575563 RMS(Int)= 0.00104759 Iteration 2 RMS(Cart)= 0.00125360 RMS(Int)= 0.00034216 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00034216 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60562 0.00098 0.00000 0.02874 0.02872 2.63435 R2 2.80595 0.00060 0.00000 0.00670 0.00670 2.81265 R3 3.77945 0.01184 0.00000 -0.19809 -0.19809 3.58136 R4 2.06207 -0.00002 0.00000 0.00041 0.00041 2.06248 R5 2.60159 -0.00017 0.00000 0.02176 0.02179 2.62338 R6 2.79597 0.00038 0.00000 0.00011 0.00010 2.79607 R7 2.06228 -0.00001 0.00000 -0.00175 -0.00175 2.06052 R8 2.68935 0.00077 0.00000 -0.02779 -0.02777 2.66157 R9 2.05068 0.00001 0.00000 -0.00147 -0.00147 2.04921 R10 2.06034 0.00000 0.00000 0.00039 0.00039 2.06073 R11 2.80985 0.00111 0.00000 0.00005 0.00003 2.80988 R12 2.53529 0.00001 0.00000 -0.00069 -0.00069 2.53460 R13 2.53348 0.00000 0.00000 -0.00140 -0.00140 2.53208 R14 2.75013 -0.00068 0.00000 0.03241 0.03241 2.78254 R15 2.68948 0.00000 0.00000 0.00668 0.00668 2.69616 R16 2.04195 0.00000 0.00000 0.00015 0.00015 2.04210 R17 2.04310 0.00000 0.00000 0.00090 0.00090 2.04400 R18 2.04078 0.00000 0.00000 -0.00074 -0.00074 2.04004 R19 2.04125 0.00000 0.00000 -0.00036 -0.00036 2.04090 A1 2.10295 -0.00227 0.00000 -0.02039 -0.02216 2.08079 A2 1.65012 0.00426 0.00000 0.02717 0.02775 1.67786 A3 2.11626 0.00066 0.00000 -0.00309 -0.00371 2.11255 A4 1.59028 0.00348 0.00000 0.05066 0.05110 1.64138 A5 2.04119 0.00114 0.00000 0.00666 0.00584 2.04703 A6 1.66991 -0.00583 0.00000 -0.00414 -0.00436 1.66556 A7 2.09922 -0.00073 0.00000 -0.01456 -0.01583 2.08339 A8 2.10761 0.00050 0.00000 -0.00588 -0.00625 2.10136 A9 2.02803 0.00041 0.00000 0.00107 0.00062 2.02866 A10 2.06628 0.00155 0.00000 -0.00840 -0.00906 2.05721 A11 2.11758 -0.00098 0.00000 -0.00794 -0.00762 2.10996 A12 2.08782 -0.00033 0.00000 0.01521 0.01551 2.10333 A13 2.09164 0.00025 0.00000 -0.00279 -0.00340 2.08824 A14 2.11035 0.00000 0.00000 -0.00818 -0.00788 2.10247 A15 2.07363 -0.00011 0.00000 0.01094 0.01124 2.08487 A16 2.01602 0.00061 0.00000 -0.00616 -0.00676 2.00926 A17 2.11416 -0.00032 0.00000 0.00575 0.00604 2.12019 A18 2.15278 -0.00031 0.00000 0.00053 0.00082 2.15360 A19 2.01624 0.00086 0.00000 -0.00633 -0.00691 2.00933 A20 2.10527 -0.00040 0.00000 0.00114 0.00143 2.10671 A21 2.16159 -0.00048 0.00000 0.00522 0.00551 2.16709 A22 2.08537 0.01629 0.00000 0.01865 0.01865 2.10402 A23 2.30480 0.00001 0.00000 -0.02662 -0.02662 2.27818 A24 2.15438 0.00000 0.00000 0.00147 0.00147 2.15586 A25 2.15556 0.00000 0.00000 -0.00186 -0.00186 2.15370 A26 1.97324 0.00000 0.00000 0.00039 0.00039 1.97362 A27 2.15814 0.00000 0.00000 0.00074 0.00074 2.15888 A28 2.15285 0.00000 0.00000 -0.00105 -0.00105 2.15180 A29 1.97216 0.00000 0.00000 0.00030 0.00030 1.97247 D1 -0.46598 -0.00015 0.00000 -0.08493 -0.08458 -0.55056 D2 2.83871 -0.00176 0.00000 -0.07841 -0.07807 2.76063 D3 1.17436 0.00617 0.00000 -0.01210 -0.01226 1.16210 D4 -1.80414 0.00457 0.00000 -0.00558 -0.00575 -1.80989 D5 2.91026 0.00206 0.00000 -0.00049 -0.00070 2.90956 D6 -0.06824 0.00046 0.00000 0.00603 0.00581 -0.06243 D7 0.44972 0.00021 0.00000 0.07593 0.07552 0.52525 D8 -2.67830 0.00133 0.00000 0.07309 0.07274 -2.60556 D9 -1.22470 -0.00663 0.00000 0.01588 0.01614 -1.20856 D10 1.93046 -0.00551 0.00000 0.01304 0.01335 1.94382 D11 -2.91673 -0.00195 0.00000 -0.00607 -0.00632 -2.92305 D12 0.23843 -0.00083 0.00000 -0.00891 -0.00910 0.22933 D13 -1.10207 0.00022 0.00000 -0.03125 -0.03167 -1.13373 D14 1.00465 -0.00140 0.00000 -0.04458 -0.04421 0.96044 D15 3.05063 -0.00025 0.00000 -0.03200 -0.03194 3.01869 D16 0.44439 -0.00123 0.00000 0.06218 0.06206 0.50645 D17 -2.83065 0.00000 0.00000 0.06277 0.06264 -2.76801 D18 -3.03860 -0.00054 0.00000 -0.00388 -0.00375 -3.04235 D19 -0.03046 0.00070 0.00000 -0.00329 -0.00318 -0.03363 D20 -0.42964 0.00138 0.00000 -0.06576 -0.06563 -0.49528 D21 2.68982 0.00031 0.00000 -0.06007 -0.06002 2.62979 D22 3.03837 0.00068 0.00000 -0.00145 -0.00136 3.03701 D23 -0.12536 -0.00039 0.00000 0.00424 0.00425 -0.12111 D24 0.01159 0.00081 0.00000 0.01543 0.01547 0.02706 D25 -2.99935 -0.00040 0.00000 0.01628 0.01634 -2.98301 D26 2.99294 0.00232 0.00000 0.00684 0.00678 2.99972 D27 -0.01800 0.00111 0.00000 0.00770 0.00765 -0.01035 D28 -0.00613 -0.00117 0.00000 -0.00183 -0.00191 -0.00804 D29 3.12140 -0.00233 0.00000 0.00108 0.00094 3.12234 D30 -3.12504 -0.00007 0.00000 -0.00773 -0.00771 -3.13276 D31 0.00249 -0.00123 0.00000 -0.00483 -0.00486 -0.00237 D32 -3.12420 0.00057 0.00000 -0.00729 -0.00725 -3.13145 D33 0.02645 0.00058 0.00000 -0.00607 -0.00603 0.02042 D34 -0.00652 -0.00058 0.00000 -0.00122 -0.00126 -0.00778 D35 -3.13905 -0.00057 0.00000 0.00000 -0.00004 -3.13909 D36 -0.02285 -0.00060 0.00000 0.00242 0.00240 -0.02045 D37 3.12162 -0.00060 0.00000 0.00119 0.00117 3.12279 D38 3.13349 0.00060 0.00000 -0.00056 -0.00054 3.13295 D39 -0.00523 0.00060 0.00000 -0.00180 -0.00178 -0.00700 D40 -1.90075 0.00000 0.00000 0.07617 0.07617 -1.82457 Item Value Threshold Converged? Maximum Force 0.016287 0.000450 NO RMS Force 0.002737 0.000300 NO Maximum Displacement 0.118475 0.001800 NO RMS Displacement 0.035847 0.001200 NO Predicted change in Energy= 1.019005D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967324 -1.337919 -0.550257 2 6 0 0.289033 0.069727 1.446442 3 6 0 -0.504769 -2.036518 0.563896 4 6 0 0.152349 -1.305955 1.572950 5 6 0 -0.726633 0.833204 0.688293 6 6 0 -1.413090 0.073036 -0.389608 7 8 0 0.742449 -0.862970 -1.215682 8 16 0 1.620739 0.036281 -0.448817 9 8 0 1.942674 1.411593 -0.650020 10 6 0 -2.375908 0.579643 -1.171726 11 1 0 -2.862635 0.019856 -1.957539 12 1 0 -2.744674 1.592488 -1.081723 13 6 0 -1.005629 2.111668 0.982659 14 1 0 -1.745145 2.699021 0.459643 15 1 0 -0.504395 2.662910 1.764508 16 1 0 -1.286510 -1.863929 -1.451716 17 1 0 -0.505728 -3.120776 0.581047 18 1 0 0.654359 -1.839445 2.380750 19 1 0 0.874498 0.635076 2.172077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.747128 0.000000 3 C 1.394036 2.417701 0.000000 4 C 2.400561 1.388233 1.408444 0.000000 5 C 2.511118 1.479617 2.880972 2.476132 0.000000 6 C 1.488391 2.503661 2.486852 2.864236 1.486927 7 O 1.895175 2.856994 2.469750 2.884601 2.942844 8 S 2.932028 2.316585 3.136856 2.836426 2.727318 9 O 4.004729 2.988358 4.399208 3.941056 3.041515 10 C 2.459142 3.770508 3.654839 4.181006 2.498814 11 H 2.723270 4.639245 4.018189 4.828277 3.496351 12 H 3.468244 4.232470 4.571097 4.882725 2.789617 13 C 3.775043 2.461863 4.199246 3.656433 1.341253 14 H 4.233414 3.467685 4.896400 4.569439 2.137971 15 H 4.645328 2.730438 4.850370 4.027394 2.134350 16 H 1.091419 3.823700 2.168778 3.395622 3.488213 17 H 2.161365 3.399980 1.084394 2.170371 3.961598 18 H 3.387061 2.156694 2.164110 1.090489 3.451753 19 H 3.833552 1.090382 3.409697 2.155935 2.191915 6 7 8 9 10 6 C 0.000000 7 O 2.490954 0.000000 8 S 3.034629 1.472456 0.000000 9 O 3.622251 2.633277 1.426747 0.000000 10 C 1.339917 3.436163 4.097686 4.428823 0.000000 11 H 2.135981 3.785018 4.730450 5.170835 1.080633 12 H 2.135621 4.266995 4.677519 4.710661 1.081639 13 C 2.491017 4.091082 3.640627 3.442127 2.977606 14 H 2.779800 4.656460 4.386874 4.060645 2.747906 15 H 3.489039 4.782047 4.039082 3.658399 4.057589 16 H 2.212674 2.274710 3.615066 4.668981 2.690024 17 H 3.459177 3.143862 3.943284 5.296466 4.501432 18 H 3.950545 3.727678 3.529687 4.627587 5.258763 19 H 3.480112 3.706547 2.790075 3.115800 4.663607 11 12 13 14 15 11 H 0.000000 12 H 1.803923 0.000000 13 C 4.058191 2.748727 0.000000 14 H 3.777497 2.144594 1.079543 0.000000 15 H 5.138158 3.776994 1.079996 1.800954 0.000000 16 H 2.507723 3.769610 4.670166 4.968315 5.607858 17 H 4.675788 5.476545 5.271590 5.951549 5.903524 18 H 5.886170 5.943089 4.507938 5.481418 4.689740 19 H 5.603427 4.960067 2.670191 3.748977 2.485874 16 17 18 19 16 H 0.000000 17 H 2.514241 0.000000 18 H 4.295971 2.495304 0.000000 19 H 4.903759 4.306137 2.493041 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 0.872330 1.398703 -0.544203 2 6 0 -0.272641 -0.101140 1.452351 3 6 0 0.373022 2.058380 0.577783 4 6 0 -0.226484 1.279796 1.586798 5 6 0 0.785570 -0.790998 0.681929 6 6 0 1.411860 0.019486 -0.395952 7 8 0 -0.807240 0.815385 -1.200309 8 16 0 -1.618097 -0.144732 -0.432965 9 8 0 -1.849688 -1.537137 -0.640762 10 6 0 2.400130 -0.417435 -1.188290 11 1 0 2.842653 0.178112 -1.973952 12 1 0 2.835902 -1.404109 -1.107539 13 6 0 1.150943 -2.049883 0.965958 14 1 0 1.923743 -2.583738 0.433800 15 1 0 0.693348 -2.637842 1.747816 16 1 0 1.149039 1.950127 -1.444512 17 1 0 0.302237 3.140191 0.601968 18 1 0 -0.756558 1.773952 2.401658 19 1 0 -0.813773 -0.708424 2.178516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2948734 1.1060591 0.9399702 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 349.8193576326 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\spk15\Y3C\Exercise 3\Diels-Alder2\DielsAlder2_exoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999441 -0.005294 -0.001989 -0.032958 Ang= -3.83 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) = 0.949498513273E-02 A.U. after 16 cycles NFock= 15 Conv=0.99D-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 0.001319274 0.001855930 -0.002245847 2 6 0.000965255 0.001896421 -0.001051882 3 6 0.001710038 -0.001078841 0.002608642 4 6 -0.000414668 -0.002410550 -0.000683231 5 6 -0.000207738 0.000104413 0.000105104 6 6 -0.000660706 0.000498319 -0.000332217 7 8 -0.002721993 -0.001948026 -0.001369694 8 16 0.000677030 0.001164479 0.002717423 9 8 0.000038635 0.000240900 0.000033365 10 6 0.000057466 -0.000021352 0.000115719 11 1 -0.000003320 0.000000341 0.000011670 12 1 0.000018400 0.000006001 -0.000014726 13 6 0.000004195 -0.000030731 -0.000067738 14 1 0.000025181 0.000008521 -0.000017221 15 1 -0.000008447 -0.000010913 0.000000844 16 1 -0.000463028 -0.000261047 -0.000080614 17 1 -0.000189296 -0.000024798 0.000175314 18 1 -0.000172056 0.000001647 0.000069838 19 1 0.000025779 0.000009288 0.000025252 ------------------------------------------------------------------- Cartesian Forces: Max 0.002721993 RMS 0.000998443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004480867 RMS 0.000812374 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.05342 0.00185 0.00881 0.01082 0.01227 Eigenvalues --- 0.01688 0.01826 0.01931 0.01983 0.02099 Eigenvalues --- 0.02391 0.02894 0.03947 0.04337 0.04485 Eigenvalues --- 0.04597 0.06955 0.07896 0.08447 0.08537 Eigenvalues --- 0.08602 0.10152 0.10403 0.10674 0.10790 Eigenvalues --- 0.10886 0.13817 0.14830 0.14852 0.15846 Eigenvalues --- 0.18085 0.20469 0.25995 0.26406 0.26841 Eigenvalues --- 0.26903 0.27293 0.27929 0.27992 0.28059 Eigenvalues --- 0.30870 0.36763 0.37319 0.39283 0.45586 Eigenvalues --- 0.50337 0.56558 0.62071 0.75389 0.76163 Eigenvalues --- 0.79280 Eigenvectors required to have negative eigenvalues: R3 D20 D16 R14 D17 1 -0.77269 -0.19984 0.19515 0.18216 0.17608 D1 D21 D7 D2 R8 1 -0.17549 -0.15749 0.15573 -0.15383 -0.14385 RFO step: Lambda0=2.588094195D-04 Lambda=-1.61731647D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01319741 RMS(Int)= 0.00011624 Iteration 2 RMS(Cart)= 0.00016345 RMS(Int)= 0.00002076 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63435 0.00245 0.00000 -0.00300 -0.00300 2.63135 R2 2.81265 0.00041 0.00000 -0.00144 -0.00144 2.81122 R3 3.58136 -0.00243 0.00000 0.05091 0.05091 3.63227 R4 2.06248 0.00033 0.00000 0.00064 0.00064 2.06312 R5 2.62338 0.00209 0.00000 -0.00243 -0.00243 2.62095 R6 2.79607 0.00024 0.00000 -0.00034 -0.00034 2.79573 R7 2.06052 0.00004 0.00000 0.00017 0.00017 2.06069 R8 2.66157 -0.00116 0.00000 0.00371 0.00372 2.66529 R9 2.04921 0.00003 0.00000 0.00008 0.00008 2.04929 R10 2.06073 -0.00003 0.00000 -0.00014 -0.00014 2.06058 R11 2.80988 -0.00013 0.00000 0.00011 0.00011 2.81000 R12 2.53460 -0.00005 0.00000 0.00023 0.00023 2.53484 R13 2.53208 -0.00012 0.00000 0.00012 0.00012 2.53220 R14 2.78254 0.00272 0.00000 -0.00279 -0.00279 2.77975 R15 2.69616 0.00024 0.00000 -0.00098 -0.00098 2.69518 R16 2.04210 -0.00001 0.00000 -0.00004 -0.00004 2.04206 R17 2.04400 0.00000 0.00000 -0.00019 -0.00019 2.04381 R18 2.04004 0.00000 0.00000 0.00014 0.00014 2.04018 R19 2.04090 -0.00001 0.00000 0.00010 0.00010 2.04099 A1 2.08079 0.00061 0.00000 0.00601 0.00594 2.08673 A2 1.67786 -0.00116 0.00000 -0.00389 -0.00386 1.67400 A3 2.11255 -0.00011 0.00000 -0.00113 -0.00113 2.11142 A4 1.64138 -0.00046 0.00000 -0.01058 -0.01055 1.63082 A5 2.04703 -0.00042 0.00000 -0.00150 -0.00150 2.04553 A6 1.66556 0.00138 0.00000 0.00350 0.00348 1.66904 A7 2.08339 0.00024 0.00000 0.00520 0.00510 2.08849 A8 2.10136 -0.00016 0.00000 0.00099 0.00096 2.10232 A9 2.02866 -0.00013 0.00000 0.00036 0.00033 2.02898 A10 2.05721 -0.00065 0.00000 0.00172 0.00166 2.05888 A11 2.10996 0.00044 0.00000 0.00162 0.00163 2.11159 A12 2.10333 0.00018 0.00000 -0.00198 -0.00197 2.10136 A13 2.08824 -0.00001 0.00000 0.00134 0.00129 2.08953 A14 2.10247 0.00002 0.00000 0.00073 0.00075 2.10322 A15 2.08487 -0.00002 0.00000 -0.00156 -0.00153 2.08334 A16 2.00926 0.00003 0.00000 0.00244 0.00239 2.01165 A17 2.12019 0.00004 0.00000 -0.00154 -0.00151 2.11868 A18 2.15360 -0.00007 0.00000 -0.00089 -0.00086 2.15274 A19 2.00933 -0.00029 0.00000 0.00094 0.00089 2.01023 A20 2.10671 0.00020 0.00000 -0.00001 0.00002 2.10673 A21 2.16709 0.00009 0.00000 -0.00096 -0.00094 2.16616 A22 2.10402 -0.00448 0.00000 -0.00916 -0.00916 2.09486 A23 2.27818 0.00012 0.00000 0.00352 0.00352 2.28169 A24 2.15586 0.00000 0.00000 -0.00028 -0.00028 2.15558 A25 2.15370 0.00000 0.00000 0.00035 0.00035 2.15406 A26 1.97362 0.00000 0.00000 -0.00007 -0.00007 1.97355 A27 2.15888 0.00001 0.00000 -0.00008 -0.00008 2.15880 A28 2.15180 -0.00001 0.00000 0.00017 0.00017 2.15196 A29 1.97247 0.00000 0.00000 -0.00008 -0.00008 1.97238 D1 -0.55056 0.00000 0.00000 0.02023 0.02025 -0.53032 D2 2.76063 0.00015 0.00000 0.01139 0.01140 2.77203 D3 1.16210 -0.00109 0.00000 0.00682 0.00682 1.16892 D4 -1.80989 -0.00094 0.00000 -0.00202 -0.00203 -1.81192 D5 2.90956 -0.00020 0.00000 0.00827 0.00828 2.91784 D6 -0.06243 -0.00005 0.00000 -0.00056 -0.00057 -0.06300 D7 0.52525 0.00000 0.00000 -0.01302 -0.01304 0.51221 D8 -2.60556 -0.00022 0.00000 -0.01089 -0.01091 -2.61647 D9 -1.20856 0.00151 0.00000 -0.00338 -0.00337 -1.21193 D10 1.94382 0.00128 0.00000 -0.00126 -0.00124 1.94258 D11 -2.92305 0.00024 0.00000 -0.00150 -0.00152 -2.92457 D12 0.22933 0.00002 0.00000 0.00062 0.00061 0.22994 D13 -1.13373 0.00027 0.00000 0.01959 0.01959 -1.11414 D14 0.96044 0.00064 0.00000 0.02340 0.02340 0.98384 D15 3.01869 0.00033 0.00000 0.02080 0.02080 3.03948 D16 0.50645 0.00020 0.00000 -0.01684 -0.01685 0.48960 D17 -2.76801 0.00011 0.00000 -0.01250 -0.01251 -2.78052 D18 -3.04235 0.00004 0.00000 0.00149 0.00150 -3.04086 D19 -0.03363 -0.00004 0.00000 0.00584 0.00584 -0.02779 D20 -0.49528 -0.00033 0.00000 0.02260 0.02262 -0.47266 D21 2.62979 -0.00006 0.00000 0.02324 0.02325 2.65304 D22 3.03701 -0.00016 0.00000 0.00493 0.00493 3.04194 D23 -0.12111 0.00011 0.00000 0.00557 0.00556 -0.11554 D24 0.02706 -0.00015 0.00000 -0.00535 -0.00535 0.02171 D25 -2.98301 -0.00007 0.00000 -0.00982 -0.00981 -2.99282 D26 2.99972 -0.00027 0.00000 0.00382 0.00381 3.00353 D27 -0.01035 -0.00019 0.00000 -0.00065 -0.00066 -0.01100 D28 -0.00804 0.00027 0.00000 -0.00750 -0.00750 -0.01554 D29 3.12234 0.00050 0.00000 -0.00969 -0.00970 3.11264 D30 -3.13276 -0.00001 0.00000 -0.00814 -0.00814 -3.14090 D31 -0.00237 0.00022 0.00000 -0.01034 -0.01034 -0.01271 D32 -3.13145 -0.00017 0.00000 -0.00061 -0.00061 -3.13206 D33 0.02042 -0.00016 0.00000 -0.00045 -0.00045 0.01997 D34 -0.00778 0.00012 0.00000 0.00011 0.00011 -0.00767 D35 -3.13909 0.00014 0.00000 0.00027 0.00027 -3.13883 D36 -0.02045 0.00013 0.00000 -0.00177 -0.00177 -0.02222 D37 3.12279 0.00014 0.00000 -0.00125 -0.00125 3.12153 D38 3.13295 -0.00011 0.00000 0.00054 0.00054 3.13349 D39 -0.00700 -0.00010 0.00000 0.00106 0.00106 -0.00594 D40 -1.82457 0.00011 0.00000 -0.02488 -0.02488 -1.84945 Item Value Threshold Converged? Maximum Force 0.004481 0.000450 NO RMS Force 0.000812 0.000300 NO Maximum Displacement 0.051665 0.001800 NO RMS Displacement 0.013189 0.001200 NO Predicted change in Energy= 4.891010D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977733 -1.341049 -0.546603 2 6 0 0.279072 0.068733 1.453969 3 6 0 -0.499231 -2.039683 0.558773 4 6 0 0.154965 -1.307651 1.571400 5 6 0 -0.730011 0.832072 0.687290 6 6 0 -1.419650 0.070509 -0.387673 7 8 0 0.748955 -0.845053 -1.230024 8 16 0 1.626066 0.036554 -0.444381 9 8 0 1.965823 1.410200 -0.622680 10 6 0 -2.384536 0.577328 -1.167214 11 1 0 -2.874287 0.016968 -1.950711 12 1 0 -2.751776 1.590667 -1.077730 13 6 0 -1.000747 2.114562 0.972272 14 1 0 -1.734791 2.703522 0.443240 15 1 0 -0.497641 2.667764 1.751601 16 1 0 -1.302016 -1.867181 -1.446583 17 1 0 -0.491773 -3.123997 0.573503 18 1 0 0.660358 -1.842322 2.376200 19 1 0 0.862613 0.635049 2.180529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.751243 0.000000 3 C 1.392448 2.419204 0.000000 4 C 2.402095 1.386948 1.410410 0.000000 5 C 2.511239 1.479436 2.883879 2.478557 0.000000 6 C 1.487632 2.505455 2.489146 2.866479 1.486986 7 O 1.922116 2.873954 2.486946 2.900826 2.945536 8 S 2.947543 2.327909 3.135915 2.834501 2.732146 9 O 4.029850 2.992847 4.401592 3.934451 3.052503 10 C 2.458541 3.771482 3.658163 4.183565 2.498307 11 H 2.722617 4.640927 4.020972 4.830760 3.495907 12 H 3.467605 4.232237 4.575101 4.885415 2.788960 13 C 3.774753 2.460770 4.204790 3.661443 1.341377 14 H 4.232196 3.466891 4.902852 4.575307 2.138099 15 H 4.645731 2.728888 4.856223 4.032653 2.134600 16 H 1.091759 3.828943 2.166950 3.397659 3.488062 17 H 2.160948 3.400433 1.084439 2.170986 3.964869 18 H 3.387831 2.155926 2.164864 1.090412 3.455130 19 H 3.837850 1.090470 3.411584 2.155432 2.192038 6 7 8 9 10 6 C 0.000000 7 O 2.500132 0.000000 8 S 3.046433 1.470982 0.000000 9 O 3.648483 2.633591 1.426229 0.000000 10 C 1.339983 3.441785 4.110943 4.462715 0.000000 11 H 2.135866 3.793462 4.745797 5.208784 1.080614 12 H 2.135795 4.267440 4.688486 4.742930 1.081540 13 C 2.490599 4.082999 3.636642 3.441008 2.975796 14 H 2.778936 4.643403 4.381318 4.062440 2.745256 15 H 3.488886 4.773256 4.031840 3.645179 4.055832 16 H 2.211283 2.301766 3.633494 4.700938 2.688033 17 H 3.462612 3.160015 3.938326 5.294296 4.506934 18 H 3.952765 3.742625 3.523981 4.612637 5.261356 19 H 3.481823 3.719609 2.798430 3.110613 4.664192 11 12 13 14 15 11 H 0.000000 12 H 1.803783 0.000000 13 C 4.056339 2.746467 0.000000 14 H 3.774523 2.141508 1.079616 0.000000 15 H 5.136368 3.774437 1.080047 1.801007 0.000000 16 H 2.505235 3.767569 4.668608 4.964882 5.607239 17 H 4.681206 5.482904 5.278311 5.960037 5.910367 18 H 5.888364 5.946235 4.515220 5.489788 4.698081 19 H 5.604783 4.959160 2.668511 3.747434 2.483183 16 17 18 19 16 H 0.000000 17 H 2.513329 0.000000 18 H 4.297115 2.493955 0.000000 19 H 4.909452 4.306660 2.493304 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 0.910988 1.389846 -0.532710 2 6 0 -0.270125 -0.099472 1.456320 3 6 0 0.401357 2.053300 0.580401 4 6 0 -0.213596 1.280144 1.587039 5 6 0 0.773441 -0.804731 0.680232 6 6 0 1.422192 0.000269 -0.388517 7 8 0 -0.790849 0.816141 -1.217649 8 16 0 -1.621634 -0.115164 -0.439025 9 8 0 -1.893833 -1.502068 -0.630167 10 6 0 2.408964 -0.450843 -1.174859 11 1 0 2.868668 0.140535 -1.953750 12 1 0 2.825824 -1.445702 -1.096050 13 6 0 1.107625 -2.075053 0.952068 14 1 0 1.868479 -2.622000 0.415859 15 1 0 0.634220 -2.659899 1.726887 16 1 0 1.206828 1.940029 -1.428095 17 1 0 0.340601 3.135738 0.605806 18 1 0 -0.742742 1.781442 2.398028 19 1 0 -0.823349 -0.700861 2.178399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2966606 1.0999695 0.9351653 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 349.4964922491 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\spk15\Y3C\Exercise 3\Diels-Alder2\DielsAlder2_exoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.000765 0.001558 0.008672 Ang= -1.01 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) = 0.953468348484E-02 A.U. after 15 cycles NFock= 14 Conv=0.82D-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 -0.000466076 -0.000204487 0.000349235 2 6 -0.000231664 -0.000263215 0.000244626 3 6 -0.000129865 0.000113110 -0.000353336 4 6 0.000048204 0.000306441 0.000132012 5 6 0.000089438 -0.000065340 -0.000039340 6 6 0.000159281 -0.000044723 0.000008302 7 8 0.000375401 0.000096941 0.000140014 8 16 -0.000101439 0.000045754 -0.000338249 9 8 0.000044086 -0.000038379 -0.000035977 10 6 -0.000003742 0.000006048 -0.000029027 11 1 0.000000335 0.000000513 -0.000002850 12 1 -0.000003924 -0.000001172 0.000002633 13 6 0.000005515 0.000014279 0.000003952 14 1 -0.000004600 -0.000001838 0.000004597 15 1 0.000003533 0.000002325 -0.000002238 16 1 0.000117006 0.000048549 -0.000001854 17 1 0.000047106 -0.000001175 -0.000038425 18 1 0.000040753 -0.000016007 -0.000022787 19 1 0.000010653 0.000002375 -0.000021287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466076 RMS 0.000145014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000748309 RMS 0.000128028 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06255 0.00214 0.01001 0.01102 0.01273 Eigenvalues --- 0.01692 0.01829 0.01931 0.01986 0.02113 Eigenvalues --- 0.02417 0.02899 0.03965 0.04333 0.04485 Eigenvalues --- 0.04594 0.06974 0.07901 0.08455 0.08538 Eigenvalues --- 0.08603 0.10161 0.10408 0.10674 0.10791 Eigenvalues --- 0.10889 0.13823 0.14832 0.14867 0.15849 Eigenvalues --- 0.18086 0.20532 0.25997 0.26408 0.26841 Eigenvalues --- 0.26903 0.27295 0.27929 0.27997 0.28061 Eigenvalues --- 0.31137 0.36781 0.37324 0.39291 0.45587 Eigenvalues --- 0.50338 0.56568 0.62110 0.75389 0.76163 Eigenvalues --- 0.79275 Eigenvectors required to have negative eigenvalues: R3 D20 D16 R14 D1 1 -0.76312 -0.20748 0.19613 0.18554 -0.17919 D17 D21 D7 D2 R8 1 0.17596 -0.16827 0.15294 -0.15161 -0.14624 RFO step: Lambda0=6.297848620D-06 Lambda=-5.01665222D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00319164 RMS(Int)= 0.00000711 Iteration 2 RMS(Cart)= 0.00001304 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63135 -0.00025 0.00000 0.00082 0.00082 2.63217 R2 2.81122 -0.00009 0.00000 0.00012 0.00012 2.81133 R3 3.63227 0.00040 0.00000 -0.00814 -0.00814 3.62413 R4 2.06312 -0.00006 0.00000 -0.00007 -0.00007 2.06306 R5 2.62095 -0.00029 0.00000 0.00060 0.00060 2.62156 R6 2.79573 -0.00003 0.00000 -0.00003 -0.00003 2.79570 R7 2.06069 -0.00001 0.00000 -0.00005 -0.00005 2.06064 R8 2.66529 0.00014 0.00000 -0.00079 -0.00079 2.66450 R9 2.04929 0.00000 0.00000 -0.00001 -0.00001 2.04929 R10 2.06058 0.00001 0.00000 0.00002 0.00002 2.06060 R11 2.81000 0.00004 0.00000 -0.00001 -0.00001 2.80998 R12 2.53484 0.00001 0.00000 0.00000 0.00000 2.53484 R13 2.53220 0.00002 0.00000 -0.00001 -0.00001 2.53219 R14 2.77975 -0.00023 0.00000 0.00102 0.00102 2.78078 R15 2.69518 -0.00002 0.00000 0.00015 0.00015 2.69534 R16 2.04206 0.00000 0.00000 0.00002 0.00002 2.04208 R17 2.04381 0.00000 0.00000 0.00004 0.00004 2.04385 R18 2.04018 0.00000 0.00000 -0.00002 -0.00002 2.04015 R19 2.04099 0.00000 0.00000 -0.00002 -0.00002 2.04097 A1 2.08673 -0.00006 0.00000 -0.00024 -0.00024 2.08649 A2 1.67400 0.00021 0.00000 -0.00083 -0.00083 1.67317 A3 2.11142 -0.00004 0.00000 -0.00011 -0.00011 2.11131 A4 1.63082 0.00000 0.00000 0.00178 0.00178 1.63260 A5 2.04553 0.00010 0.00000 0.00024 0.00024 2.04577 A6 1.66904 -0.00024 0.00000 -0.00049 -0.00049 1.66855 A7 2.08849 0.00000 0.00000 -0.00047 -0.00048 2.08802 A8 2.10232 0.00002 0.00000 -0.00024 -0.00024 2.10208 A9 2.02898 0.00001 0.00000 0.00001 0.00001 2.02899 A10 2.05888 0.00013 0.00000 -0.00017 -0.00017 2.05870 A11 2.11159 -0.00008 0.00000 -0.00040 -0.00040 2.11119 A12 2.10136 -0.00004 0.00000 0.00042 0.00042 2.10178 A13 2.08953 -0.00005 0.00000 -0.00021 -0.00021 2.08932 A14 2.10322 0.00003 0.00000 -0.00011 -0.00011 2.10310 A15 2.08334 0.00001 0.00000 0.00024 0.00024 2.08358 A16 2.01165 0.00004 0.00000 -0.00020 -0.00020 2.01145 A17 2.11868 -0.00003 0.00000 0.00020 0.00020 2.11888 A18 2.15274 -0.00001 0.00000 0.00001 0.00001 2.15275 A19 2.01023 -0.00001 0.00000 -0.00018 -0.00018 2.01005 A20 2.10673 -0.00001 0.00000 0.00003 0.00003 2.10676 A21 2.16616 0.00002 0.00000 0.00015 0.00015 2.16631 A22 2.09486 0.00075 0.00000 0.00085 0.00085 2.09572 A23 2.28169 -0.00001 0.00000 -0.00057 -0.00057 2.28112 A24 2.15558 0.00000 0.00000 0.00004 0.00004 2.15561 A25 2.15406 0.00000 0.00000 -0.00005 -0.00005 2.15401 A26 1.97355 0.00000 0.00000 0.00001 0.00001 1.97357 A27 2.15880 0.00000 0.00000 0.00003 0.00003 2.15883 A28 2.15196 0.00000 0.00000 -0.00002 -0.00002 2.15194 A29 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 -0.53032 0.00006 0.00000 -0.00144 -0.00144 -0.53176 D2 2.77203 0.00002 0.00000 -0.00041 -0.00041 2.77162 D3 1.16892 0.00017 0.00000 0.00010 0.00010 1.16901 D4 -1.81192 0.00014 0.00000 0.00113 0.00113 -1.81079 D5 2.91784 0.00001 0.00000 -0.00102 -0.00102 2.91681 D6 -0.06300 -0.00002 0.00000 0.00001 0.00001 -0.06299 D7 0.51221 -0.00005 0.00000 -0.00002 -0.00002 0.51219 D8 -2.61647 -0.00001 0.00000 -0.00063 -0.00063 -2.61710 D9 -1.21193 -0.00028 0.00000 -0.00006 -0.00006 -1.21199 D10 1.94258 -0.00024 0.00000 -0.00067 -0.00067 1.94191 D11 -2.92457 -0.00003 0.00000 -0.00048 -0.00048 -2.92505 D12 0.22994 0.00001 0.00000 -0.00109 -0.00109 0.22885 D13 -1.11414 -0.00017 0.00000 -0.00706 -0.00706 -1.12120 D14 0.98384 -0.00021 0.00000 -0.00714 -0.00714 0.97671 D15 3.03948 -0.00013 0.00000 -0.00670 -0.00670 3.03278 D16 0.48960 -0.00007 0.00000 0.00190 0.00190 0.49150 D17 -2.78052 -0.00007 0.00000 0.00114 0.00114 -2.77938 D18 -3.04086 0.00001 0.00000 -0.00017 -0.00017 -3.04103 D19 -0.02779 0.00000 0.00000 -0.00093 -0.00093 -0.02872 D20 -0.47266 0.00009 0.00000 -0.00324 -0.00324 -0.47590 D21 2.65304 0.00004 0.00000 -0.00293 -0.00293 2.65012 D22 3.04194 0.00001 0.00000 -0.00121 -0.00121 3.04073 D23 -0.11554 -0.00004 0.00000 -0.00089 -0.00089 -0.11643 D24 0.02171 -0.00001 0.00000 0.00047 0.00047 0.02218 D25 -2.99282 -0.00001 0.00000 0.00125 0.00125 -2.99158 D26 3.00353 0.00002 0.00000 -0.00063 -0.00063 3.00290 D27 -0.01100 0.00002 0.00000 0.00014 0.00014 -0.01086 D28 -0.01554 -0.00006 0.00000 0.00219 0.00219 -0.01335 D29 3.11264 -0.00010 0.00000 0.00282 0.00282 3.11546 D30 -3.14090 -0.00001 0.00000 0.00187 0.00187 -3.13903 D31 -0.01271 -0.00005 0.00000 0.00250 0.00250 -0.01022 D32 -3.13206 0.00003 0.00000 -0.00014 -0.00014 -3.13220 D33 0.01997 0.00003 0.00000 -0.00024 -0.00024 0.01973 D34 -0.00767 -0.00002 0.00000 0.00020 0.00020 -0.00746 D35 -3.13883 -0.00002 0.00000 0.00010 0.00010 -3.13872 D36 -0.02222 -0.00002 0.00000 0.00057 0.00057 -0.02164 D37 3.12153 -0.00003 0.00000 0.00053 0.00053 3.12207 D38 3.13349 0.00002 0.00000 -0.00009 -0.00009 3.13340 D39 -0.00594 0.00002 0.00000 -0.00013 -0.00013 -0.00607 D40 -1.84945 -0.00013 0.00000 0.00429 0.00429 -1.84516 Item Value Threshold Converged? Maximum Force 0.000748 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.015492 0.001800 NO RMS Displacement 0.003195 0.001200 NO Predicted change in Energy= 6.409140D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976829 -1.340770 -0.546390 2 6 0 0.280281 0.068572 1.453589 3 6 0 -0.499686 -2.039631 0.559977 4 6 0 0.154866 -1.307929 1.572030 5 6 0 -0.729633 0.831965 0.688095 6 6 0 -1.418464 0.070980 -0.387785 7 8 0 0.747707 -0.849687 -1.226684 8 16 0 1.623241 0.038118 -0.445258 9 8 0 1.959118 1.411833 -0.630877 10 6 0 -2.381810 0.578455 -1.168795 11 1 0 -2.870855 0.018419 -1.952976 12 1 0 -2.748412 1.592097 -1.079880 13 6 0 -1.001541 2.113898 0.974472 14 1 0 -1.736160 2.702756 0.446153 15 1 0 -0.498943 2.666681 1.754411 16 1 0 -1.300527 -1.867027 -1.446465 17 1 0 -0.493080 -3.123948 0.574594 18 1 0 0.660261 -1.842461 2.376933 19 1 0 0.864128 0.634669 2.180035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.750725 0.000000 3 C 1.392882 2.418969 0.000000 4 C 2.401982 1.387268 1.409992 0.000000 5 C 2.511142 1.479418 2.883636 2.478473 0.000000 6 C 1.487694 2.505275 2.489394 2.866641 1.486978 7 O 1.917808 2.871507 2.482763 2.897282 2.945652 8 S 2.944813 2.325960 3.135978 2.835034 2.729597 9 O 4.025388 2.994636 4.401870 3.937668 3.050462 10 C 2.458614 3.771420 3.658608 4.183933 2.498398 11 H 2.722721 4.640783 4.021560 4.831134 3.495990 12 H 3.467683 4.232326 4.575516 4.885878 2.789087 13 C 3.774700 2.460890 4.204220 3.661045 1.341379 14 H 4.232237 3.466972 4.902251 4.574842 2.138105 15 H 4.645613 2.729076 4.855517 4.032153 2.134580 16 H 1.091724 3.828291 2.167244 3.397362 3.488097 17 H 2.161097 3.400427 1.084435 2.170861 3.964604 18 H 3.387858 2.156152 2.164644 1.090421 3.454929 19 H 3.837301 1.090443 3.411225 2.155553 2.192005 6 7 8 9 10 6 C 0.000000 7 O 2.498735 0.000000 8 S 3.042425 1.471524 0.000000 9 O 3.642121 2.633813 1.426310 0.000000 10 C 1.339979 3.440468 4.105594 4.452812 0.000000 11 H 2.135890 3.791452 4.740306 5.197903 1.080623 12 H 2.135780 4.266933 4.682836 4.732330 1.081561 13 C 2.490599 4.085069 3.635103 3.440283 2.975957 14 H 2.778962 4.646271 4.379553 4.059749 2.745464 15 H 3.488866 4.775553 4.031321 3.647781 4.055984 16 H 2.211466 2.297509 3.630484 4.694826 2.688244 17 H 3.462668 3.155379 3.939235 5.295257 4.507160 18 H 3.952976 3.738891 3.525432 4.617833 5.261864 19 H 3.481619 3.717876 2.797193 3.115159 4.664111 11 12 13 14 15 11 H 0.000000 12 H 1.803817 0.000000 13 C 4.056516 2.746670 0.000000 14 H 3.774787 2.141726 1.079603 0.000000 15 H 5.136534 3.774659 1.080036 1.800986 0.000000 16 H 2.505472 3.767797 4.668843 4.965349 5.607375 17 H 4.681548 5.483146 5.277638 5.959213 5.909601 18 H 5.888953 5.946831 4.514560 5.489057 4.697195 19 H 5.604609 4.959250 2.668748 3.747643 2.483584 16 17 18 19 16 H 0.000000 17 H 2.513265 0.000000 18 H 4.296937 2.494160 0.000000 19 H 4.908739 4.306583 2.493292 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 0.904569 1.390958 -0.536432 2 6 0 -0.270186 -0.096736 1.456858 3 6 0 0.395634 2.055805 0.576710 4 6 0 -0.216253 1.283520 1.585297 5 6 0 0.775382 -0.800763 0.682381 6 6 0 1.419744 0.003024 -0.389919 7 8 0 -0.794466 0.815660 -1.214886 8 16 0 -1.619727 -0.122332 -0.437389 9 8 0 -1.884221 -1.510283 -0.632310 10 6 0 2.405414 -0.447752 -1.177827 11 1 0 2.861786 0.142794 -1.959317 12 1 0 2.824662 -1.441530 -1.097752 13 6 0 1.114756 -2.068853 0.958187 14 1 0 1.877161 -2.614691 0.423079 15 1 0 0.644456 -2.652832 1.735533 16 1 0 1.197162 1.940007 -1.433536 17 1 0 0.332581 3.138165 0.599544 18 1 0 -0.745920 1.785017 2.395834 19 1 0 -0.821121 -0.697853 2.180872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954556 1.1017602 0.9364459 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 349.5557353225 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\spk15\Y3C\Exercise 3\Diels-Alder2\DielsAlder2_exoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000915 -0.000279 -0.001600 Ang= 0.21 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) = 0.953544853706E-02 A.U. after 14 cycles NFock= 13 Conv=0.92D-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 0.000007879 -0.000013660 -0.000015801 2 6 -0.000007095 0.000010311 -0.000014653 3 6 -0.000018743 0.000006125 0.000013565 4 6 0.000000568 0.000006720 0.000008702 5 6 -0.000000329 0.000001623 0.000000631 6 6 0.000007541 -0.000008546 0.000011827 7 8 -0.000034478 0.000012502 -0.000005432 8 16 0.000047940 -0.000016008 -0.000004739 9 8 -0.000016039 -0.000001369 0.000013679 10 6 0.000001647 0.000000439 -0.000003770 11 1 -0.000000276 -0.000000129 -0.000000323 12 1 -0.000000259 0.000000547 0.000000193 13 6 -0.000003459 0.000000480 0.000003833 14 1 0.000000165 0.000000067 0.000000358 15 1 -0.000000400 -0.000000071 -0.000000256 16 1 0.000006067 0.000003641 0.000000878 17 1 0.000003539 -0.000001388 -0.000003467 18 1 0.000004410 -0.000000763 -0.000002193 19 1 0.000001322 -0.000000521 -0.000003030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047940 RMS 0.000010590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040646 RMS 0.000008870 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06098 0.00153 0.01055 0.01135 0.01294 Eigenvalues --- 0.01694 0.01828 0.01932 0.01980 0.02114 Eigenvalues --- 0.02414 0.02898 0.04001 0.04394 0.04546 Eigenvalues --- 0.04621 0.06981 0.07913 0.08463 0.08539 Eigenvalues --- 0.08603 0.10168 0.10408 0.10674 0.10792 Eigenvalues --- 0.10889 0.13824 0.14832 0.14868 0.15851 Eigenvalues --- 0.18085 0.20637 0.25998 0.26409 0.26841 Eigenvalues --- 0.26903 0.27295 0.27929 0.28001 0.28062 Eigenvalues --- 0.31247 0.36797 0.37327 0.39297 0.45593 Eigenvalues --- 0.50335 0.56569 0.62138 0.75385 0.76157 Eigenvalues --- 0.79248 Eigenvectors required to have negative eigenvalues: R3 D20 D16 R14 D1 1 -0.76310 -0.21316 0.19740 0.18298 -0.18038 D21 D17 D7 D2 R8 1 -0.17607 0.17320 0.14980 -0.14613 -0.14321 RFO step: Lambda0=1.846266733D-09 Lambda=-1.33826063D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00085842 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63217 0.00000 0.00000 -0.00004 -0.00004 2.63212 R2 2.81133 0.00000 0.00000 -0.00001 -0.00001 2.81132 R3 3.62413 0.00000 0.00000 0.00036 0.00036 3.62449 R4 2.06306 0.00000 0.00000 -0.00002 -0.00002 2.06304 R5 2.62156 0.00001 0.00000 -0.00004 -0.00004 2.62151 R6 2.79570 -0.00001 0.00000 -0.00002 -0.00002 2.79567 R7 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R8 2.66450 0.00001 0.00000 0.00006 0.00006 2.66456 R9 2.04929 0.00000 0.00000 0.00001 0.00001 2.04930 R10 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R11 2.80998 -0.00001 0.00000 -0.00001 -0.00001 2.80998 R12 2.53484 0.00000 0.00000 -0.00001 -0.00001 2.53483 R13 2.53219 0.00000 0.00000 0.00001 0.00001 2.53220 R14 2.78078 0.00001 0.00000 -0.00001 -0.00001 2.78077 R15 2.69534 -0.00001 0.00000 0.00001 0.00001 2.69535 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R19 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 A1 2.08649 -0.00001 0.00000 0.00006 0.00006 2.08654 A2 1.67317 -0.00001 0.00000 0.00022 0.00022 1.67339 A3 2.11131 0.00002 0.00000 0.00003 0.00003 2.11134 A4 1.63260 0.00001 0.00000 -0.00044 -0.00044 1.63217 A5 2.04577 -0.00001 0.00000 0.00001 0.00001 2.04577 A6 1.66855 0.00000 0.00000 -0.00010 -0.00010 1.66845 A7 2.08802 0.00000 0.00000 -0.00009 -0.00009 2.08793 A8 2.10208 0.00000 0.00000 0.00007 0.00007 2.10215 A9 2.02899 0.00000 0.00000 0.00001 0.00001 2.02900 A10 2.05870 -0.00001 0.00000 0.00003 0.00003 2.05874 A11 2.11119 0.00000 0.00000 -0.00003 -0.00003 2.11116 A12 2.10178 0.00001 0.00000 -0.00004 -0.00004 2.10174 A13 2.08932 0.00000 0.00000 -0.00003 -0.00003 2.08929 A14 2.10310 0.00000 0.00000 0.00004 0.00004 2.10314 A15 2.08358 0.00000 0.00000 -0.00002 -0.00002 2.08356 A16 2.01145 -0.00001 0.00000 0.00000 0.00000 2.01145 A17 2.11888 0.00000 0.00000 -0.00003 -0.00003 2.11885 A18 2.15275 0.00000 0.00000 0.00003 0.00003 2.15277 A19 2.01005 0.00002 0.00000 0.00003 0.00003 2.01007 A20 2.10676 -0.00001 0.00000 0.00000 0.00000 2.10675 A21 2.16631 -0.00001 0.00000 -0.00002 -0.00002 2.16629 A22 2.09572 0.00001 0.00000 0.00010 0.00010 2.09582 A23 2.28112 0.00000 0.00000 -0.00008 -0.00008 2.28104 A24 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A25 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A26 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A27 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A28 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A29 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 -0.53176 0.00000 0.00000 0.00006 0.00006 -0.53170 D2 2.77162 0.00000 0.00000 0.00030 0.00030 2.77192 D3 1.16901 0.00000 0.00000 -0.00032 -0.00032 1.16870 D4 -1.81079 0.00001 0.00000 -0.00007 -0.00007 -1.81086 D5 2.91681 0.00000 0.00000 -0.00029 -0.00029 2.91652 D6 -0.06299 0.00000 0.00000 -0.00004 -0.00004 -0.06304 D7 0.51219 0.00000 0.00000 -0.00077 -0.00077 0.51141 D8 -2.61710 0.00000 0.00000 -0.00104 -0.00104 -2.61814 D9 -1.21199 0.00000 0.00000 -0.00078 -0.00078 -1.21277 D10 1.94191 0.00000 0.00000 -0.00104 -0.00104 1.94086 D11 -2.92505 0.00000 0.00000 -0.00044 -0.00044 -2.92548 D12 0.22885 0.00000 0.00000 -0.00070 -0.00070 0.22815 D13 -1.12120 0.00004 0.00000 0.00093 0.00093 -1.12027 D14 0.97671 0.00003 0.00000 0.00095 0.00095 0.97766 D15 3.03278 0.00002 0.00000 0.00088 0.00088 3.03366 D16 0.49150 0.00000 0.00000 0.00008 0.00008 0.49159 D17 -2.77938 0.00000 0.00000 -0.00005 -0.00005 -2.77943 D18 -3.04103 0.00000 0.00000 0.00007 0.00007 -3.04096 D19 -0.02872 0.00000 0.00000 -0.00007 -0.00007 -0.02879 D20 -0.47590 -0.00001 0.00000 -0.00081 -0.00081 -0.47671 D21 2.65012 0.00000 0.00000 -0.00104 -0.00104 2.64908 D22 3.04073 0.00000 0.00000 -0.00080 -0.00080 3.03993 D23 -0.11643 0.00000 0.00000 -0.00104 -0.00104 -0.11747 D24 0.02218 0.00001 0.00000 0.00028 0.00028 0.02247 D25 -2.99158 0.00001 0.00000 0.00041 0.00041 -2.99116 D26 3.00290 0.00000 0.00000 0.00004 0.00004 3.00293 D27 -0.01086 0.00000 0.00000 0.00017 0.00017 -0.01069 D28 -0.01335 0.00000 0.00000 0.00108 0.00108 -0.01226 D29 3.11546 0.00001 0.00000 0.00136 0.00136 3.11682 D30 -3.13903 0.00000 0.00000 0.00132 0.00132 -3.13771 D31 -0.01022 0.00000 0.00000 0.00160 0.00160 -0.00862 D32 -3.13220 0.00000 0.00000 0.00021 0.00021 -3.13199 D33 0.01973 0.00000 0.00000 0.00021 0.00021 0.01994 D34 -0.00746 0.00000 0.00000 -0.00004 -0.00004 -0.00751 D35 -3.13872 0.00000 0.00000 -0.00004 -0.00004 -3.13877 D36 -0.02164 0.00000 0.00000 0.00023 0.00023 -0.02141 D37 3.12207 0.00000 0.00000 0.00024 0.00024 3.12231 D38 3.13340 0.00000 0.00000 -0.00006 -0.00006 3.13334 D39 -0.00607 0.00000 0.00000 -0.00005 -0.00005 -0.00612 D40 -1.84516 0.00004 0.00000 0.00060 0.00060 -1.84457 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002386 0.001800 NO RMS Displacement 0.000858 0.001200 YES Predicted change in Energy=-6.599012D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977264 -1.340912 -0.546003 2 6 0 0.280653 0.068791 1.453231 3 6 0 -0.499891 -2.039510 0.560402 4 6 0 0.155240 -1.307657 1.572012 5 6 0 -0.729736 0.831973 0.688176 6 6 0 -1.418440 0.071020 -0.387803 7 8 0 0.747118 -0.849729 -1.227156 8 16 0 1.623435 0.037408 -0.445856 9 8 0 1.958967 1.411323 -0.630662 10 6 0 -2.381119 0.578795 -1.169450 11 1 0 -2.870052 0.018806 -1.953735 12 1 0 -2.747228 1.592657 -1.080999 13 6 0 -1.002311 2.113617 0.975199 14 1 0 -1.737423 2.702280 0.447350 15 1 0 -0.499813 2.666343 1.755241 16 1 0 -1.301177 -1.867342 -1.445889 17 1 0 -0.493349 -3.123830 0.575258 18 1 0 0.661114 -1.842103 2.376674 19 1 0 0.864938 0.635063 2.179188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.750737 0.000000 3 C 1.392859 2.418952 0.000000 4 C 2.402012 1.387244 1.410022 0.000000 5 C 2.511155 1.479406 2.883500 2.478380 0.000000 6 C 1.487688 2.505260 2.489410 2.866722 1.486975 7 O 1.918000 2.871540 2.483138 2.897475 2.945797 8 S 2.945069 2.326065 3.136025 2.834888 2.730344 9 O 4.025347 2.993616 4.401462 3.936757 3.050263 10 C 2.458612 3.771418 3.658816 4.184189 2.498387 11 H 2.722717 4.640782 4.021842 4.831438 3.495981 12 H 3.467682 4.232322 4.575736 4.886165 2.789066 13 C 3.774713 2.460859 4.203921 3.660769 1.341376 14 H 4.232256 3.466943 4.901922 4.574564 2.138101 15 H 4.645619 2.729032 4.855172 4.031792 2.134574 16 H 1.091715 3.828275 2.167234 3.397370 3.488134 17 H 2.161064 3.400403 1.084441 2.170869 3.964469 18 H 3.387849 2.156157 2.164659 1.090422 3.454877 19 H 3.837297 1.090443 3.411242 2.155573 2.192003 6 7 8 9 10 6 C 0.000000 7 O 2.498387 0.000000 8 S 3.042615 1.471520 0.000000 9 O 3.641740 2.633770 1.426317 0.000000 10 C 1.339985 3.439460 4.105258 4.451937 0.000000 11 H 2.135894 3.790275 4.739775 5.197023 1.080623 12 H 2.135785 4.265802 4.682403 4.731168 1.081561 13 C 2.490611 4.085620 3.636562 3.441100 2.975956 14 H 2.778985 4.646900 4.381179 4.061031 2.745464 15 H 3.488870 4.776222 4.032904 3.648727 4.055982 16 H 2.211457 2.297584 3.630632 4.694974 2.688174 17 H 3.462708 3.155787 3.939146 5.294876 4.507452 18 H 3.953090 3.738956 3.524954 4.616630 5.262217 19 H 3.481581 3.717751 2.797028 3.113637 4.664057 11 12 13 14 15 11 H 0.000000 12 H 1.803819 0.000000 13 C 4.056519 2.746650 0.000000 14 H 3.774796 2.141685 1.079601 0.000000 15 H 5.136534 3.774643 1.080035 1.800986 0.000000 16 H 2.505360 3.767732 4.668943 4.965491 5.607470 17 H 4.681953 5.483467 5.277296 5.958829 5.909188 18 H 5.889360 5.947257 4.514292 5.488778 4.696809 19 H 5.604549 4.959188 2.668769 3.747657 2.483621 16 17 18 19 16 H 0.000000 17 H 2.513242 0.000000 18 H 4.296884 2.494134 0.000000 19 H 4.908693 4.306601 2.493370 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 0.903211 1.392237 -0.535685 2 6 0 -0.270222 -0.097865 1.456601 3 6 0 0.393433 2.055863 0.577771 4 6 0 -0.217933 1.282361 1.585783 5 6 0 0.776537 -0.800166 0.682191 6 6 0 1.419635 0.004679 -0.390070 7 8 0 -0.795079 0.815004 -1.214903 8 16 0 -1.619902 -0.123588 -0.437675 9 8 0 -1.882392 -1.511989 -0.632154 10 6 0 2.405072 -0.445004 -1.178904 11 1 0 2.860497 0.146273 -1.960393 12 1 0 2.825049 -1.438540 -1.099653 13 6 0 1.118139 -2.067608 0.958213 14 1 0 1.881602 -2.612148 0.423294 15 1 0 0.648765 -2.652323 1.735563 16 1 0 1.195206 1.942087 -1.432482 17 1 0 0.329141 3.138144 0.601176 18 1 0 -0.748554 1.782868 2.396311 19 1 0 -0.820747 -0.700055 2.180035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953979 1.1016575 0.9365325 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 349.5560401624 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\spk15\Y3C\Exercise 3\Diels-Alder2\DielsAlder2_exoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000161 -0.000047 -0.000562 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953541206746E-02 A.U. after 11 cycles NFock= 10 Conv=0.89D-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 -0.000008411 0.000001368 0.000008538 2 6 -0.000000827 -0.000011612 0.000010239 3 6 -0.000000200 0.000001506 -0.000010124 4 6 0.000000126 0.000003067 0.000000659 5 6 -0.000001105 0.000003292 -0.000004513 6 6 0.000002736 -0.000004377 0.000002377 7 8 0.000014081 -0.000002595 -0.000002796 8 16 -0.000015526 0.000007344 0.000000896 9 8 0.000008771 0.000000856 -0.000007186 10 6 -0.000002155 -0.000000484 0.000001491 11 1 0.000000092 0.000000074 -0.000000113 12 1 -0.000000159 -0.000000025 0.000000054 13 6 0.000001872 0.000000759 -0.000001734 14 1 -0.000000092 0.000000099 -0.000000060 15 1 0.000000207 0.000000084 0.000000061 16 1 0.000002224 0.000000262 0.000000626 17 1 -0.000000083 0.000000172 0.000000099 18 1 -0.000000795 -0.000000187 0.000000632 19 1 -0.000000757 0.000000395 0.000000852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015526 RMS 0.000004637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021834 RMS 0.000004883 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05923 0.00102 0.01050 0.01131 0.01306 Eigenvalues --- 0.01695 0.01824 0.01932 0.01977 0.02115 Eigenvalues --- 0.02432 0.02894 0.04044 0.04417 0.04580 Eigenvalues --- 0.04837 0.06985 0.07929 0.08497 0.08546 Eigenvalues --- 0.08604 0.10175 0.10408 0.10674 0.10792 Eigenvalues --- 0.10889 0.13826 0.14832 0.14868 0.15851 Eigenvalues --- 0.18084 0.20738 0.25999 0.26409 0.26841 Eigenvalues --- 0.26903 0.27295 0.27929 0.28004 0.28062 Eigenvalues --- 0.31296 0.36811 0.37324 0.39301 0.45593 Eigenvalues --- 0.50332 0.56570 0.62147 0.75381 0.76148 Eigenvalues --- 0.79209 Eigenvectors required to have negative eigenvalues: R3 D20 D16 D1 R14 1 -0.76454 -0.20469 0.19701 -0.18175 0.18044 D17 D21 D7 D2 R8 1 0.17414 -0.16677 0.15897 -0.15002 -0.14291 RFO step: Lambda0=3.631223454D-09 Lambda=-2.86335342D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076146 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63212 -0.00001 0.00000 0.00002 0.00002 2.63214 R2 2.81132 0.00000 0.00000 0.00001 0.00001 2.81133 R3 3.62449 0.00001 0.00000 -0.00030 -0.00030 3.62420 R4 2.06304 0.00000 0.00000 -0.00001 -0.00001 2.06304 R5 2.62151 -0.00001 0.00000 0.00001 0.00001 2.62152 R6 2.79567 0.00001 0.00000 0.00000 0.00000 2.79567 R7 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R8 2.66456 0.00000 0.00000 -0.00001 -0.00001 2.66454 R9 2.04930 0.00000 0.00000 -0.00001 -0.00001 2.04929 R10 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R11 2.80998 0.00000 0.00000 -0.00001 -0.00001 2.80997 R12 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R13 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R14 2.78077 0.00000 0.00000 0.00001 0.00001 2.78078 R15 2.69535 0.00000 0.00000 -0.00001 -0.00001 2.69534 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R19 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 A1 2.08654 0.00000 0.00000 -0.00011 -0.00011 2.08644 A2 1.67339 0.00001 0.00000 0.00001 0.00001 1.67340 A3 2.11134 -0.00001 0.00000 0.00003 0.00003 2.11137 A4 1.63217 0.00000 0.00000 0.00026 0.00026 1.63242 A5 2.04577 0.00001 0.00000 0.00002 0.00002 2.04580 A6 1.66845 -0.00001 0.00000 -0.00009 -0.00009 1.66836 A7 2.08793 0.00000 0.00000 0.00008 0.00008 2.08801 A8 2.10215 0.00000 0.00000 -0.00003 -0.00003 2.10212 A9 2.02900 0.00000 0.00000 -0.00001 -0.00001 2.02899 A10 2.05874 0.00001 0.00000 -0.00003 -0.00003 2.05871 A11 2.11116 0.00000 0.00000 0.00001 0.00001 2.11117 A12 2.10174 0.00000 0.00000 0.00002 0.00002 2.10176 A13 2.08929 0.00000 0.00000 0.00002 0.00002 2.08931 A14 2.10314 0.00000 0.00000 -0.00002 -0.00002 2.10313 A15 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A16 2.01145 0.00000 0.00000 -0.00002 -0.00002 2.01143 A17 2.11885 0.00000 0.00000 0.00002 0.00002 2.11887 A18 2.15277 0.00000 0.00000 -0.00001 -0.00001 2.15277 A19 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A20 2.10675 0.00000 0.00000 -0.00002 -0.00002 2.10674 A21 2.16629 0.00000 0.00000 0.00001 0.00001 2.16630 A22 2.09582 0.00002 0.00000 0.00006 0.00006 2.09588 A23 2.28104 0.00000 0.00000 0.00006 0.00006 2.28110 A24 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A26 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A27 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A28 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A29 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 -0.53170 0.00000 0.00000 -0.00015 -0.00015 -0.53186 D2 2.77192 0.00000 0.00000 -0.00018 -0.00018 2.77174 D3 1.16870 0.00000 0.00000 0.00013 0.00013 1.16883 D4 -1.81086 0.00000 0.00000 0.00010 0.00010 -1.81076 D5 2.91652 0.00000 0.00000 0.00003 0.00003 2.91655 D6 -0.06304 0.00000 0.00000 0.00000 0.00000 -0.06304 D7 0.51141 0.00000 0.00000 0.00078 0.00078 0.51219 D8 -2.61814 0.00000 0.00000 0.00098 0.00098 -2.61716 D9 -1.21277 -0.00001 0.00000 0.00064 0.00064 -1.21213 D10 1.94086 -0.00001 0.00000 0.00084 0.00084 1.94171 D11 -2.92548 0.00000 0.00000 0.00061 0.00061 -2.92488 D12 0.22815 0.00000 0.00000 0.00081 0.00081 0.22896 D13 -1.12027 -0.00001 0.00000 -0.00003 -0.00003 -1.12030 D14 0.97766 -0.00001 0.00000 -0.00010 -0.00010 0.97756 D15 3.03366 -0.00001 0.00000 -0.00005 -0.00005 3.03361 D16 0.49159 0.00000 0.00000 -0.00007 -0.00007 0.49152 D17 -2.77943 0.00000 0.00000 -0.00006 -0.00006 -2.77949 D18 -3.04096 0.00000 0.00000 0.00002 0.00002 -3.04094 D19 -0.02879 0.00000 0.00000 0.00003 0.00003 -0.02876 D20 -0.47671 0.00000 0.00000 0.00070 0.00070 -0.47601 D21 2.64908 0.00000 0.00000 0.00085 0.00085 2.64993 D22 3.03993 0.00000 0.00000 0.00062 0.00062 3.04054 D23 -0.11747 0.00000 0.00000 0.00076 0.00076 -0.11670 D24 0.02247 0.00000 0.00000 -0.00018 -0.00018 0.02228 D25 -2.99116 0.00000 0.00000 -0.00019 -0.00019 -2.99136 D26 3.00293 0.00000 0.00000 -0.00016 -0.00016 3.00278 D27 -0.01069 0.00000 0.00000 -0.00016 -0.00016 -0.01086 D28 -0.01226 0.00000 0.00000 -0.00100 -0.00100 -0.01327 D29 3.11682 -0.00001 0.00000 -0.00121 -0.00121 3.11561 D30 -3.13771 0.00000 0.00000 -0.00115 -0.00115 -3.13886 D31 -0.00862 0.00000 0.00000 -0.00136 -0.00136 -0.00998 D32 -3.13199 0.00000 0.00000 -0.00015 -0.00015 -3.13213 D33 0.01994 0.00000 0.00000 -0.00013 -0.00013 0.01980 D34 -0.00751 0.00000 0.00000 0.00001 0.00001 -0.00749 D35 -3.13877 0.00000 0.00000 0.00003 0.00003 -3.13874 D36 -0.02141 0.00000 0.00000 -0.00019 -0.00019 -0.02160 D37 3.12231 0.00000 0.00000 -0.00020 -0.00020 3.12210 D38 3.13334 0.00000 0.00000 0.00003 0.00003 3.13338 D39 -0.00612 0.00000 0.00000 0.00002 0.00002 -0.00611 D40 -1.84457 -0.00002 0.00000 -0.00034 -0.00034 -1.84491 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002244 0.001800 NO RMS Displacement 0.000761 0.001200 YES Predicted change in Energy=-1.250118D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976927 -1.340790 -0.546356 2 6 0 0.280332 0.068662 1.453452 3 6 0 -0.499778 -2.039567 0.560044 4 6 0 0.154915 -1.307811 1.571998 5 6 0 -0.729670 0.832003 0.688041 6 6 0 -1.418529 0.070969 -0.387777 7 8 0 0.747445 -0.849419 -1.226956 8 16 0 1.623568 0.037661 -0.445365 9 8 0 1.959406 1.411509 -0.630070 10 6 0 -2.381849 0.578440 -1.168829 11 1 0 -2.870909 0.018382 -1.952984 12 1 0 -2.748415 1.592101 -1.079969 13 6 0 -1.001682 2.113894 0.974506 14 1 0 -1.736410 2.702703 0.446284 15 1 0 -0.499058 2.666690 1.754418 16 1 0 -1.300512 -1.867037 -1.446464 17 1 0 -0.493086 -3.123887 0.574678 18 1 0 0.660484 -1.842332 2.376802 19 1 0 0.864333 0.634822 2.179724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.750725 0.000000 3 C 1.392869 2.418963 0.000000 4 C 2.401995 1.387250 1.410014 0.000000 5 C 2.511156 1.479407 2.883600 2.478442 0.000000 6 C 1.487691 2.505246 2.489344 2.866615 1.486972 7 O 1.917843 2.871524 2.483020 2.897474 2.945550 8 S 2.944979 2.326101 3.135973 2.834958 2.730077 9 O 4.025446 2.993925 4.401578 3.937002 3.050307 10 C 2.458602 3.771397 3.658573 4.183927 2.498391 11 H 2.722703 4.640760 4.021533 4.831138 3.495983 12 H 3.467674 4.232304 4.575481 4.885872 2.789076 13 C 3.774716 2.460878 4.204156 3.660980 1.341379 14 H 4.232255 3.466959 4.902175 4.574774 2.138104 15 H 4.645624 2.729062 4.855450 4.032074 2.134577 16 H 1.091713 3.828252 2.167261 3.397369 3.488093 17 H 2.161077 3.400410 1.084439 2.170872 3.964579 18 H 3.387848 2.156152 2.164652 1.090423 3.454925 19 H 3.837291 1.090443 3.411234 2.155557 2.191995 6 7 8 9 10 6 C 0.000000 7 O 2.498555 0.000000 8 S 3.042825 1.471526 0.000000 9 O 3.642279 2.633803 1.426311 0.000000 10 C 1.339983 3.440152 4.105997 4.453174 0.000000 11 H 2.135894 3.791131 4.740634 5.198350 1.080622 12 H 2.135783 4.266575 4.683294 4.732716 1.081561 13 C 2.490606 4.084985 3.635755 3.440355 2.975964 14 H 2.778980 4.646164 4.380290 4.060144 2.745482 15 H 3.488868 4.775499 4.031921 3.647644 4.055991 16 H 2.211473 2.297359 3.630471 4.694937 2.688257 17 H 3.462639 3.155630 3.939047 5.294898 4.507157 18 H 3.952963 3.739052 3.525128 4.616921 5.261884 19 H 3.481588 3.717809 2.797165 3.114060 4.664085 11 12 13 14 15 11 H 0.000000 12 H 1.803816 0.000000 13 C 4.056523 2.746673 0.000000 14 H 3.774805 2.141738 1.079602 0.000000 15 H 5.136540 3.774666 1.080036 1.800986 0.000000 16 H 2.505496 3.767807 4.668855 4.965382 5.607375 17 H 4.681556 5.483147 5.277582 5.959151 5.909535 18 H 5.888976 5.946864 4.514527 5.489020 4.697146 19 H 5.604579 4.959227 2.668748 3.747641 2.483588 16 17 18 19 16 H 0.000000 17 H 2.513289 0.000000 18 H 4.296915 2.494145 0.000000 19 H 4.908675 4.306582 2.493328 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 0.904321 1.391385 -0.535854 2 6 0 -0.270298 -0.097479 1.456642 3 6 0 0.395073 2.055606 0.577501 4 6 0 -0.216805 1.282722 1.585666 5 6 0 0.775646 -0.800856 0.682106 6 6 0 1.419884 0.003550 -0.389796 7 8 0 -0.794292 0.815512 -1.214973 8 16 0 -1.619959 -0.122313 -0.437704 9 8 0 -1.883951 -1.510418 -0.632212 10 6 0 2.405742 -0.446645 -1.177808 11 1 0 2.862015 0.144336 -1.959026 12 1 0 2.825257 -1.440338 -1.098090 13 6 0 1.115493 -2.068888 0.957596 14 1 0 1.878225 -2.614250 0.422470 15 1 0 0.645279 -2.653295 1.734670 16 1 0 1.196715 1.940817 -1.432775 17 1 0 0.331593 3.137936 0.600718 18 1 0 -0.746879 1.783756 2.396227 19 1 0 -0.821265 -0.699084 2.180226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955628 1.1016448 0.9364005 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 349.5554421382 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\spk15\Y3C\Exercise 3\Diels-Alder2\DielsAlder2_exoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000079 0.000436 Ang= 0.05 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) = 0.953540297513E-02 A.U. after 11 cycles NFock= 10 Conv=0.28D-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 0.000000329 0.000002081 -0.000001015 2 6 0.000000625 -0.000001667 0.000000965 3 6 0.000001505 0.000000068 0.000001876 4 6 -0.000000972 -0.000001319 -0.000000149 5 6 0.000001362 -0.000000143 -0.000000814 6 6 -0.000001568 -0.000000216 0.000000030 7 8 0.000000696 -0.000001744 -0.000004119 8 16 -0.000003377 0.000003200 0.000004434 9 8 0.000002523 0.000000588 -0.000002025 10 6 0.000001328 0.000000584 -0.000001093 11 1 -0.000000031 -0.000000005 0.000000067 12 1 0.000000067 0.000000008 -0.000000070 13 6 -0.000001215 -0.000000535 0.000001165 14 1 -0.000000065 -0.000000024 0.000000039 15 1 0.000000134 0.000000026 -0.000000068 16 1 -0.000001363 -0.000001280 0.000000777 17 1 -0.000000335 0.000000058 0.000000537 18 1 0.000000072 0.000000034 -0.000000020 19 1 0.000000282 0.000000285 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004434 RMS 0.000001371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006045 RMS 0.000001211 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05953 0.00214 0.00888 0.01089 0.01302 Eigenvalues --- 0.01694 0.01825 0.01930 0.01967 0.02119 Eigenvalues --- 0.02447 0.02894 0.04077 0.04420 0.04586 Eigenvalues --- 0.05053 0.06992 0.07948 0.08520 0.08572 Eigenvalues --- 0.08611 0.10181 0.10409 0.10675 0.10792 Eigenvalues --- 0.10889 0.13826 0.14833 0.14872 0.15852 Eigenvalues --- 0.18084 0.20842 0.26000 0.26411 0.26841 Eigenvalues --- 0.26903 0.27296 0.27929 0.28007 0.28063 Eigenvalues --- 0.31419 0.36823 0.37323 0.39306 0.45589 Eigenvalues --- 0.50330 0.56574 0.62167 0.75378 0.76143 Eigenvalues --- 0.79187 Eigenvectors required to have negative eigenvalues: R3 D20 D16 D1 R14 1 -0.76353 -0.20520 0.19688 -0.18238 0.17942 D17 D21 D7 D2 R8 1 0.17311 -0.16775 0.15896 -0.14845 -0.14236 RFO step: Lambda0=2.715119796D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027007 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R2 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R3 3.62420 0.00000 0.00000 0.00004 0.00004 3.62423 R4 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R5 2.62152 0.00000 0.00000 0.00000 0.00000 2.62153 R6 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R7 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R8 2.66454 0.00000 0.00000 -0.00001 -0.00001 2.66453 R9 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R10 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R11 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R12 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R13 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R14 2.78078 0.00000 0.00000 0.00001 0.00001 2.78079 R15 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R19 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 A1 2.08644 0.00000 0.00000 0.00003 0.00003 2.08646 A2 1.67340 0.00000 0.00000 0.00002 0.00002 1.67342 A3 2.11137 0.00000 0.00000 -0.00003 -0.00003 2.11134 A4 1.63242 0.00000 0.00000 -0.00008 -0.00008 1.63234 A5 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 A6 1.66836 0.00000 0.00000 0.00003 0.00003 1.66840 A7 2.08801 0.00000 0.00000 -0.00003 -0.00003 2.08798 A8 2.10212 0.00000 0.00000 0.00001 0.00001 2.10213 A9 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A10 2.05871 0.00000 0.00000 0.00001 0.00001 2.05872 A11 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A12 2.10176 0.00000 0.00000 0.00000 0.00000 2.10175 A13 2.08931 0.00000 0.00000 -0.00001 -0.00001 2.08930 A14 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A15 2.08356 0.00000 0.00000 0.00001 0.00001 2.08356 A16 2.01143 0.00000 0.00000 0.00000 0.00000 2.01144 A17 2.11887 0.00000 0.00000 -0.00001 -0.00001 2.11887 A18 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A19 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A20 2.10674 0.00000 0.00000 0.00001 0.00001 2.10675 A21 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A22 2.09588 0.00000 0.00000 -0.00005 -0.00005 2.09583 A23 2.28110 0.00000 0.00000 -0.00001 -0.00001 2.28109 A24 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A26 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A27 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A28 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A29 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 -0.53186 0.00000 0.00000 0.00003 0.00003 -0.53183 D2 2.77174 0.00000 0.00000 0.00002 0.00002 2.77176 D3 1.16883 0.00000 0.00000 -0.00005 -0.00005 1.16878 D4 -1.81076 0.00000 0.00000 -0.00005 -0.00005 -1.81081 D5 2.91655 0.00000 0.00000 0.00001 0.00001 2.91656 D6 -0.06304 0.00000 0.00000 0.00000 0.00000 -0.06304 D7 0.51219 0.00000 0.00000 -0.00023 -0.00023 0.51196 D8 -2.61716 0.00000 0.00000 -0.00031 -0.00031 -2.61747 D9 -1.21213 0.00000 0.00000 -0.00022 -0.00022 -1.21235 D10 1.94171 0.00000 0.00000 -0.00030 -0.00030 1.94141 D11 -2.92488 0.00000 0.00000 -0.00022 -0.00022 -2.92510 D12 0.22896 0.00000 0.00000 -0.00030 -0.00030 0.22866 D13 -1.12030 0.00000 0.00000 -0.00004 -0.00004 -1.12034 D14 0.97756 0.00000 0.00000 -0.00002 -0.00002 0.97753 D15 3.03361 0.00000 0.00000 -0.00002 -0.00002 3.03359 D16 0.49152 0.00000 0.00000 0.00005 0.00005 0.49157 D17 -2.77949 0.00000 0.00000 0.00005 0.00005 -2.77944 D18 -3.04094 0.00000 0.00000 -0.00001 -0.00001 -3.04094 D19 -0.02876 0.00000 0.00000 0.00000 0.00000 -0.02876 D20 -0.47601 0.00000 0.00000 -0.00026 -0.00026 -0.47627 D21 2.64993 0.00000 0.00000 -0.00032 -0.00032 2.64960 D22 3.04054 0.00000 0.00000 -0.00020 -0.00020 3.04034 D23 -0.11670 0.00000 0.00000 -0.00027 -0.00027 -0.11697 D24 0.02228 0.00000 0.00000 0.00006 0.00006 0.02234 D25 -2.99136 0.00000 0.00000 0.00005 0.00005 -2.99130 D26 3.00278 0.00000 0.00000 0.00006 0.00006 3.00284 D27 -0.01086 0.00000 0.00000 0.00006 0.00006 -0.01080 D28 -0.01327 0.00000 0.00000 0.00033 0.00033 -0.01294 D29 3.11561 0.00000 0.00000 0.00041 0.00041 3.11602 D30 -3.13886 0.00000 0.00000 0.00040 0.00040 -3.13846 D31 -0.00998 0.00000 0.00000 0.00048 0.00048 -0.00950 D32 -3.13213 0.00000 0.00000 0.00006 0.00006 -3.13207 D33 0.01980 0.00000 0.00000 0.00005 0.00005 0.01986 D34 -0.00749 0.00000 0.00000 -0.00001 -0.00001 -0.00750 D35 -3.13874 0.00000 0.00000 -0.00002 -0.00002 -3.13876 D36 -0.02160 0.00000 0.00000 0.00007 0.00007 -0.02153 D37 3.12210 0.00000 0.00000 0.00007 0.00007 3.12218 D38 3.13338 0.00000 0.00000 -0.00002 -0.00002 3.13336 D39 -0.00611 0.00000 0.00000 -0.00001 -0.00001 -0.00612 D40 -1.84491 -0.00001 0.00000 -0.00011 -0.00011 -1.84502 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000773 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-2.206994D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4877 -DE/DX = 0.0 ! ! R3 R(1,7) 1.9178 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,4) 1.3872 -DE/DX = 0.0 ! ! R6 R(2,5) 1.4794 -DE/DX = 0.0 ! ! R7 R(2,19) 1.0904 -DE/DX = 0.0 ! ! R8 R(3,4) 1.41 -DE/DX = 0.0 ! ! R9 R(3,17) 1.0844 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0904 -DE/DX = 0.0 ! ! R11 R(5,6) 1.487 -DE/DX = 0.0 ! ! R12 R(5,13) 1.3414 -DE/DX = 0.0 ! ! R13 R(6,10) 1.34 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4715 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4263 -DE/DX = 0.0 ! ! R16 R(10,11) 1.0806 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0816 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0796 -DE/DX = 0.0 ! ! R19 R(13,15) 1.08 -DE/DX = 0.0 ! ! A1 A(3,1,6) 119.544 -DE/DX = 0.0 ! ! A2 A(3,1,7) 95.8785 -DE/DX = 0.0 ! ! A3 A(3,1,16) 120.9726 -DE/DX = 0.0 ! ! A4 A(6,1,7) 93.5309 -DE/DX = 0.0 ! ! A5 A(6,1,16) 117.2154 -DE/DX = 0.0 ! ! A6 A(7,1,16) 95.59 -DE/DX = 0.0 ! ! A7 A(4,2,5) 119.6341 -DE/DX = 0.0 ! ! A8 A(4,2,19) 120.4424 -DE/DX = 0.0 ! ! A9 A(5,2,19) 116.2525 -DE/DX = 0.0 ! ! A10 A(1,3,4) 117.9555 -DE/DX = 0.0 ! ! A11 A(1,3,17) 120.9613 -DE/DX = 0.0 ! ! A12 A(4,3,17) 120.4219 -DE/DX = 0.0 ! ! A13 A(2,4,3) 119.7085 -DE/DX = 0.0 ! ! A14 A(2,4,18) 120.5003 -DE/DX = 0.0 ! ! A15 A(3,4,18) 119.3789 -DE/DX = 0.0 ! ! A16 A(2,5,6) 115.2466 -DE/DX = 0.0 ! ! A17 A(2,5,13) 121.4025 -DE/DX = 0.0 ! ! A18 A(6,5,13) 123.3444 -DE/DX = 0.0 ! ! A19 A(1,6,5) 115.1687 -DE/DX = 0.0 ! ! A20 A(1,6,10) 120.7072 -DE/DX = 0.0 ! ! A21 A(5,6,10) 124.12 -DE/DX = 0.0 ! ! A22 A(1,7,8) 120.0849 -DE/DX = 0.0 ! ! A23 A(7,8,9) 130.6973 -DE/DX = 0.0 ! ! A24 A(6,10,11) 123.5076 -DE/DX = 0.0 ! ! A25 A(6,10,12) 123.4153 -DE/DX = 0.0 ! ! A26 A(11,10,12) 113.077 -DE/DX = 0.0 ! ! A27 A(5,13,14) 123.6917 -DE/DX = 0.0 ! ! A28 A(5,13,15) 123.2968 -DE/DX = 0.0 ! ! A29 A(14,13,15) 113.0091 -DE/DX = 0.0 ! ! D1 D(6,1,3,4) -30.4732 -DE/DX = 0.0 ! ! D2 D(6,1,3,17) 158.8091 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 66.9688 -DE/DX = 0.0 ! ! D4 D(7,1,3,17) -103.7489 -DE/DX = 0.0 ! ! D5 D(16,1,3,4) 167.1061 -DE/DX = 0.0 ! ! D6 D(16,1,3,17) -3.6117 -DE/DX = 0.0 ! ! D7 D(3,1,6,5) 29.3465 -DE/DX = 0.0 ! ! D8 D(3,1,6,10) -149.9521 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -69.4498 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 111.2516 -DE/DX = 0.0 ! ! D11 D(16,1,6,5) -167.5832 -DE/DX = 0.0 ! ! D12 D(16,1,6,10) 13.1183 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) -64.1884 -DE/DX = 0.0 ! ! D14 D(6,1,7,8) 56.0098 -DE/DX = 0.0 ! ! D15 D(16,1,7,8) 173.813 -DE/DX = 0.0 ! ! D16 D(5,2,4,3) 28.1618 -DE/DX = 0.0 ! ! D17 D(5,2,4,18) -159.2532 -DE/DX = 0.0 ! ! D18 D(19,2,4,3) -174.2329 -DE/DX = 0.0 ! ! D19 D(19,2,4,18) -1.6478 -DE/DX = 0.0 ! ! D20 D(4,2,5,6) -27.2733 -DE/DX = 0.0 ! ! D21 D(4,2,5,13) 151.8296 -DE/DX = 0.0 ! ! D22 D(19,2,5,6) 174.2104 -DE/DX = 0.0 ! ! D23 D(19,2,5,13) -6.6867 -DE/DX = 0.0 ! ! D24 D(1,3,4,2) 1.2766 -DE/DX = 0.0 ! ! D25 D(1,3,4,18) -171.392 -DE/DX = 0.0 ! ! D26 D(17,3,4,2) 172.0465 -DE/DX = 0.0 ! ! D27 D(17,3,4,18) -0.6221 -DE/DX = 0.0 ! ! D28 D(2,5,6,1) -0.7601 -DE/DX = 0.0 ! ! D29 D(2,5,6,10) 178.5115 -DE/DX = 0.0 ! ! D30 D(13,5,6,1) -179.8435 -DE/DX = 0.0 ! ! D31 D(13,5,6,10) -0.572 -DE/DX = 0.0 ! ! D32 D(2,5,13,14) -179.4581 -DE/DX = 0.0 ! ! D33 D(2,5,13,15) 1.1347 -DE/DX = 0.0 ! ! D34 D(6,5,13,14) -0.4293 -DE/DX = 0.0 ! ! D35 D(6,5,13,15) -179.8366 -DE/DX = 0.0 ! ! D36 D(1,6,10,11) -1.2375 -DE/DX = 0.0 ! ! D37 D(1,6,10,12) 178.8833 -DE/DX = 0.0 ! ! D38 D(5,6,10,11) 179.5293 -DE/DX = 0.0 ! ! D39 D(5,6,10,12) -0.3498 -DE/DX = 0.0 ! ! D40 D(1,7,8,9) -105.7053 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976927 -1.340790 -0.546356 2 6 0 0.280332 0.068662 1.453452 3 6 0 -0.499778 -2.039567 0.560044 4 6 0 0.154915 -1.307811 1.571998 5 6 0 -0.729670 0.832003 0.688041 6 6 0 -1.418529 0.070969 -0.387777 7 8 0 0.747445 -0.849419 -1.226956 8 16 0 1.623568 0.037661 -0.445365 9 8 0 1.959406 1.411509 -0.630070 10 6 0 -2.381849 0.578440 -1.168829 11 1 0 -2.870909 0.018382 -1.952984 12 1 0 -2.748415 1.592101 -1.079969 13 6 0 -1.001682 2.113894 0.974506 14 1 0 -1.736410 2.702703 0.446284 15 1 0 -0.499058 2.666690 1.754418 16 1 0 -1.300512 -1.867037 -1.446464 17 1 0 -0.493086 -3.123887 0.574678 18 1 0 0.660484 -1.842332 2.376802 19 1 0 0.864333 0.634822 2.179724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.750725 0.000000 3 C 1.392869 2.418963 0.000000 4 C 2.401995 1.387250 1.410014 0.000000 5 C 2.511156 1.479407 2.883600 2.478442 0.000000 6 C 1.487691 2.505246 2.489344 2.866615 1.486972 7 O 1.917843 2.871524 2.483020 2.897474 2.945550 8 S 2.944979 2.326101 3.135973 2.834958 2.730077 9 O 4.025446 2.993925 4.401578 3.937002 3.050307 10 C 2.458602 3.771397 3.658573 4.183927 2.498391 11 H 2.722703 4.640760 4.021533 4.831138 3.495983 12 H 3.467674 4.232304 4.575481 4.885872 2.789076 13 C 3.774716 2.460878 4.204156 3.660980 1.341379 14 H 4.232255 3.466959 4.902175 4.574774 2.138104 15 H 4.645624 2.729062 4.855450 4.032074 2.134577 16 H 1.091713 3.828252 2.167261 3.397369 3.488093 17 H 2.161077 3.400410 1.084439 2.170872 3.964579 18 H 3.387848 2.156152 2.164652 1.090423 3.454925 19 H 3.837291 1.090443 3.411234 2.155557 2.191995 6 7 8 9 10 6 C 0.000000 7 O 2.498555 0.000000 8 S 3.042825 1.471526 0.000000 9 O 3.642279 2.633803 1.426311 0.000000 10 C 1.339983 3.440152 4.105997 4.453174 0.000000 11 H 2.135894 3.791131 4.740634 5.198350 1.080622 12 H 2.135783 4.266575 4.683294 4.732716 1.081561 13 C 2.490606 4.084985 3.635755 3.440355 2.975964 14 H 2.778980 4.646164 4.380290 4.060144 2.745482 15 H 3.488868 4.775499 4.031921 3.647644 4.055991 16 H 2.211473 2.297359 3.630471 4.694937 2.688257 17 H 3.462639 3.155630 3.939047 5.294898 4.507157 18 H 3.952963 3.739052 3.525128 4.616921 5.261884 19 H 3.481588 3.717809 2.797165 3.114060 4.664085 11 12 13 14 15 11 H 0.000000 12 H 1.803816 0.000000 13 C 4.056523 2.746673 0.000000 14 H 3.774805 2.141738 1.079602 0.000000 15 H 5.136540 3.774666 1.080036 1.800986 0.000000 16 H 2.505496 3.767807 4.668855 4.965382 5.607375 17 H 4.681556 5.483147 5.277582 5.959151 5.909535 18 H 5.888976 5.946864 4.514527 5.489020 4.697146 19 H 5.604579 4.959227 2.668748 3.747641 2.483588 16 17 18 19 16 H 0.000000 17 H 2.513289 0.000000 18 H 4.296915 2.494145 0.000000 19 H 4.908675 4.306582 2.493328 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 0.904321 1.391385 -0.535854 2 6 0 -0.270298 -0.097479 1.456642 3 6 0 0.395073 2.055606 0.577501 4 6 0 -0.216805 1.282722 1.585666 5 6 0 0.775646 -0.800856 0.682106 6 6 0 1.419884 0.003550 -0.389796 7 8 0 -0.794292 0.815512 -1.214973 8 16 0 -1.619959 -0.122313 -0.437704 9 8 0 -1.883951 -1.510418 -0.632212 10 6 0 2.405742 -0.446645 -1.177808 11 1 0 2.862015 0.144336 -1.959026 12 1 0 2.825257 -1.440338 -1.098090 13 6 0 1.115493 -2.068888 0.957596 14 1 0 1.878225 -2.614250 0.422470 15 1 0 0.645279 -2.653295 1.734670 16 1 0 1.196715 1.940817 -1.432775 17 1 0 0.331593 3.137936 0.600718 18 1 0 -0.746879 1.783756 2.396227 19 1 0 -0.821265 -0.699084 2.180226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955628 1.1016448 0.9364005 ********************************************************************** 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 -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.877242 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345792 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.339802 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.005664 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.930448 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.021823 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.610830 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.830060 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.612414 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319899 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843403 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838873 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 H 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 C 4.357991 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841050 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 0.856823 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.833274 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863394 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.832235 Mulliken charges: 1 1 C 0.122758 2 C -0.345792 3 C -0.339802 4 C -0.005664 5 C 0.069552 6 C -0.021823 7 O -0.610830 8 S 1.169940 9 O -0.612414 10 C -0.319899 11 H 0.156597 12 H 0.161127 13 C -0.357991 14 H 0.158950 15 H 0.161017 16 H 0.143177 17 H 0.166726 18 H 0.136606 19 H 0.167765 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265934 2 C -0.178027 3 C -0.173076 4 C 0.130942 5 C 0.069552 6 C -0.021823 7 O -0.610830 8 S 1.169940 9 O -0.612414 10 C -0.002175 13 C -0.038024 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6160 Y= 1.0776 Z= 1.4842 Tot= 1.9348 N-N= 3.495554421382D+02 E-N=-6.274447625928D+02 KE=-3.453929341486D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C8H8O2S1|SPK15|25-Jan-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-0.9769273079,-1.3407902127,-0. 5463563536|C,0.2803324007,0.0686623816,1.4534515208|C,-0.4997781183,-2 .0395674044,0.5600443771|C,0.1549154132,-1.3078109457,1.5719975905|C,- 0.7296695393,0.8320029339,0.6880414756|C,-1.4185290172,0.0709691195,-0 .3877773973|O,0.7474449737,-0.8494193976,-1.2269558954|S,1.6235683991, 0.0376605931,-0.445364981|O,1.9594055891,1.4115093954,-0.6300697949|C, -2.3818489282,0.5784403712,-1.168828664|H,-2.8709085755,0.0183815365,- 1.9529838816|H,-2.7484152059,1.5921005424,-1.0799690032|C,-1.001681570 4,2.1138938034,0.9745062506|H,-1.7364096642,2.7027026517,0.4462842727| H,-0.4990578537,2.6666902749,1.7544182157|H,-1.3005123741,-1.867036644 3,-1.4464640013|H,-0.4930861821,-3.1238865829,0.574677937|H,0.66048418 26,-1.8423321301,2.3768019821|H,0.8643333783,0.6348217142,2.1797243502 ||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=2.809e-009|RMSF =1.371e-006|Dipole=-0.2624635,-0.4152671,0.5814648|PG=C01 [X(C8H8O2S1) ]||@ REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 21:35:11 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 3\Diels-Alder2\DielsAlder2_exoTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9769273079,-1.3407902127,-0.5463563536 C,0,0.2803324007,0.0686623816,1.4534515208 C,0,-0.4997781183,-2.0395674044,0.5600443771 C,0,0.1549154132,-1.3078109457,1.5719975905 C,0,-0.7296695393,0.8320029339,0.6880414756 C,0,-1.4185290172,0.0709691195,-0.3877773973 O,0,0.7474449737,-0.8494193976,-1.2269558954 S,0,1.6235683991,0.0376605931,-0.445364981 O,0,1.9594055891,1.4115093954,-0.6300697949 C,0,-2.3818489282,0.5784403712,-1.168828664 H,0,-2.8709085755,0.0183815365,-1.9529838816 H,0,-2.7484152059,1.5921005424,-1.0799690032 C,0,-1.0016815704,2.1138938034,0.9745062506 H,0,-1.7364096642,2.7027026517,0.4462842727 H,0,-0.4990578537,2.6666902749,1.7544182157 H,0,-1.3005123741,-1.8670366443,-1.4464640013 H,0,-0.4930861821,-3.1238865829,0.574677937 H,0,0.6604841826,-1.8423321301,2.3768019821 H,0,0.8643333783,0.6348217142,2.1797243502 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3929 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4877 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.9178 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0917 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.3872 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.4794 calculate D2E/DX2 analytically ! ! R7 R(2,19) 1.0904 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.41 calculate D2E/DX2 analytically ! ! R9 R(3,17) 1.0844 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0904 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.487 calculate D2E/DX2 analytically ! ! R12 R(5,13) 1.3414 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.34 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4715 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.4263 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.0806 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0796 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.08 calculate D2E/DX2 analytically ! ! A1 A(3,1,6) 119.544 calculate D2E/DX2 analytically ! ! A2 A(3,1,7) 95.8785 calculate D2E/DX2 analytically ! ! A3 A(3,1,16) 120.9726 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 93.5309 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 117.2154 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 95.59 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 119.6341 calculate D2E/DX2 analytically ! ! A8 A(4,2,19) 120.4424 calculate D2E/DX2 analytically ! ! A9 A(5,2,19) 116.2525 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 117.9555 calculate D2E/DX2 analytically ! ! A11 A(1,3,17) 120.9613 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 120.4219 calculate D2E/DX2 analytically ! ! A13 A(2,4,3) 119.7085 calculate D2E/DX2 analytically ! ! A14 A(2,4,18) 120.5003 calculate D2E/DX2 analytically ! ! A15 A(3,4,18) 119.3789 calculate D2E/DX2 analytically ! ! A16 A(2,5,6) 115.2466 calculate D2E/DX2 analytically ! ! A17 A(2,5,13) 121.4025 calculate D2E/DX2 analytically ! ! A18 A(6,5,13) 123.3444 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 115.1687 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 120.7072 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 124.12 calculate D2E/DX2 analytically ! ! A22 A(1,7,8) 120.0849 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 130.6973 calculate D2E/DX2 analytically ! ! A24 A(6,10,11) 123.5076 calculate D2E/DX2 analytically ! ! A25 A(6,10,12) 123.4153 calculate D2E/DX2 analytically ! ! A26 A(11,10,12) 113.077 calculate D2E/DX2 analytically ! ! A27 A(5,13,14) 123.6917 calculate D2E/DX2 analytically ! ! A28 A(5,13,15) 123.2968 calculate D2E/DX2 analytically ! ! A29 A(14,13,15) 113.0091 calculate D2E/DX2 analytically ! ! D1 D(6,1,3,4) -30.4732 calculate D2E/DX2 analytically ! ! D2 D(6,1,3,17) 158.8091 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 66.9688 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,17) -103.7489 calculate D2E/DX2 analytically ! ! D5 D(16,1,3,4) 167.1061 calculate D2E/DX2 analytically ! ! D6 D(16,1,3,17) -3.6117 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,5) 29.3465 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,10) -149.9521 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -69.4498 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 111.2516 calculate D2E/DX2 analytically ! ! D11 D(16,1,6,5) -167.5832 calculate D2E/DX2 analytically ! ! D12 D(16,1,6,10) 13.1183 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,8) -64.1884 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,8) 56.0098 calculate D2E/DX2 analytically ! ! D15 D(16,1,7,8) 173.813 calculate D2E/DX2 analytically ! ! D16 D(5,2,4,3) 28.1618 calculate D2E/DX2 analytically ! ! D17 D(5,2,4,18) -159.2532 calculate D2E/DX2 analytically ! ! D18 D(19,2,4,3) -174.2329 calculate D2E/DX2 analytically ! ! D19 D(19,2,4,18) -1.6478 calculate D2E/DX2 analytically ! ! D20 D(4,2,5,6) -27.2733 calculate D2E/DX2 analytically ! ! D21 D(4,2,5,13) 151.8296 calculate D2E/DX2 analytically ! ! D22 D(19,2,5,6) 174.2104 calculate D2E/DX2 analytically ! ! D23 D(19,2,5,13) -6.6867 calculate D2E/DX2 analytically ! ! D24 D(1,3,4,2) 1.2766 calculate D2E/DX2 analytically ! ! D25 D(1,3,4,18) -171.392 calculate D2E/DX2 analytically ! ! D26 D(17,3,4,2) 172.0465 calculate D2E/DX2 analytically ! ! D27 D(17,3,4,18) -0.6221 calculate D2E/DX2 analytically ! ! D28 D(2,5,6,1) -0.7601 calculate D2E/DX2 analytically ! ! D29 D(2,5,6,10) 178.5115 calculate D2E/DX2 analytically ! ! D30 D(13,5,6,1) -179.8435 calculate D2E/DX2 analytically ! ! D31 D(13,5,6,10) -0.572 calculate D2E/DX2 analytically ! ! D32 D(2,5,13,14) -179.4581 calculate D2E/DX2 analytically ! ! D33 D(2,5,13,15) 1.1347 calculate D2E/DX2 analytically ! ! D34 D(6,5,13,14) -0.4293 calculate D2E/DX2 analytically ! ! D35 D(6,5,13,15) -179.8366 calculate D2E/DX2 analytically ! ! D36 D(1,6,10,11) -1.2375 calculate D2E/DX2 analytically ! ! D37 D(1,6,10,12) 178.8833 calculate D2E/DX2 analytically ! ! D38 D(5,6,10,11) 179.5293 calculate D2E/DX2 analytically ! ! D39 D(5,6,10,12) -0.3498 calculate D2E/DX2 analytically ! ! D40 D(1,7,8,9) -105.7053 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 -0.976927 -1.340790 -0.546356 2 6 0 0.280332 0.068662 1.453452 3 6 0 -0.499778 -2.039567 0.560044 4 6 0 0.154915 -1.307811 1.571998 5 6 0 -0.729670 0.832003 0.688041 6 6 0 -1.418529 0.070969 -0.387777 7 8 0 0.747445 -0.849419 -1.226956 8 16 0 1.623568 0.037661 -0.445365 9 8 0 1.959406 1.411509 -0.630070 10 6 0 -2.381849 0.578440 -1.168829 11 1 0 -2.870909 0.018382 -1.952984 12 1 0 -2.748415 1.592101 -1.079969 13 6 0 -1.001682 2.113894 0.974506 14 1 0 -1.736410 2.702703 0.446284 15 1 0 -0.499058 2.666690 1.754418 16 1 0 -1.300512 -1.867037 -1.446464 17 1 0 -0.493086 -3.123887 0.574678 18 1 0 0.660484 -1.842332 2.376802 19 1 0 0.864333 0.634822 2.179724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.750725 0.000000 3 C 1.392869 2.418963 0.000000 4 C 2.401995 1.387250 1.410014 0.000000 5 C 2.511156 1.479407 2.883600 2.478442 0.000000 6 C 1.487691 2.505246 2.489344 2.866615 1.486972 7 O 1.917843 2.871524 2.483020 2.897474 2.945550 8 S 2.944979 2.326101 3.135973 2.834958 2.730077 9 O 4.025446 2.993925 4.401578 3.937002 3.050307 10 C 2.458602 3.771397 3.658573 4.183927 2.498391 11 H 2.722703 4.640760 4.021533 4.831138 3.495983 12 H 3.467674 4.232304 4.575481 4.885872 2.789076 13 C 3.774716 2.460878 4.204156 3.660980 1.341379 14 H 4.232255 3.466959 4.902175 4.574774 2.138104 15 H 4.645624 2.729062 4.855450 4.032074 2.134577 16 H 1.091713 3.828252 2.167261 3.397369 3.488093 17 H 2.161077 3.400410 1.084439 2.170872 3.964579 18 H 3.387848 2.156152 2.164652 1.090423 3.454925 19 H 3.837291 1.090443 3.411234 2.155557 2.191995 6 7 8 9 10 6 C 0.000000 7 O 2.498555 0.000000 8 S 3.042825 1.471526 0.000000 9 O 3.642279 2.633803 1.426311 0.000000 10 C 1.339983 3.440152 4.105997 4.453174 0.000000 11 H 2.135894 3.791131 4.740634 5.198350 1.080622 12 H 2.135783 4.266575 4.683294 4.732716 1.081561 13 C 2.490606 4.084985 3.635755 3.440355 2.975964 14 H 2.778980 4.646164 4.380290 4.060144 2.745482 15 H 3.488868 4.775499 4.031921 3.647644 4.055991 16 H 2.211473 2.297359 3.630471 4.694937 2.688257 17 H 3.462639 3.155630 3.939047 5.294898 4.507157 18 H 3.952963 3.739052 3.525128 4.616921 5.261884 19 H 3.481588 3.717809 2.797165 3.114060 4.664085 11 12 13 14 15 11 H 0.000000 12 H 1.803816 0.000000 13 C 4.056523 2.746673 0.000000 14 H 3.774805 2.141738 1.079602 0.000000 15 H 5.136540 3.774666 1.080036 1.800986 0.000000 16 H 2.505496 3.767807 4.668855 4.965382 5.607375 17 H 4.681556 5.483147 5.277582 5.959151 5.909535 18 H 5.888976 5.946864 4.514527 5.489020 4.697146 19 H 5.604579 4.959227 2.668748 3.747641 2.483588 16 17 18 19 16 H 0.000000 17 H 2.513289 0.000000 18 H 4.296915 2.494145 0.000000 19 H 4.908675 4.306582 2.493328 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 0.904321 1.391385 -0.535854 2 6 0 -0.270298 -0.097479 1.456642 3 6 0 0.395073 2.055606 0.577501 4 6 0 -0.216805 1.282722 1.585666 5 6 0 0.775646 -0.800856 0.682106 6 6 0 1.419884 0.003550 -0.389796 7 8 0 -0.794292 0.815512 -1.214973 8 16 0 -1.619959 -0.122313 -0.437704 9 8 0 -1.883951 -1.510418 -0.632212 10 6 0 2.405742 -0.446645 -1.177808 11 1 0 2.862015 0.144336 -1.959026 12 1 0 2.825257 -1.440338 -1.098090 13 6 0 1.115493 -2.068888 0.957596 14 1 0 1.878225 -2.614250 0.422470 15 1 0 0.645279 -2.653295 1.734670 16 1 0 1.196715 1.940817 -1.432775 17 1 0 0.331593 3.137936 0.600718 18 1 0 -0.746879 1.783756 2.396227 19 1 0 -0.821265 -0.699084 2.180226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955628 1.1016448 0.9364005 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 349.5554421382 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\spk15\Y3C\Exercise 3\Diels-Alder2\DielsAlder2_exoTS.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) = 0.953540297002E-02 A.U. after 2 cycles NFock= 1 Conv=0.49D-09 -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=5.70D-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=7.23D-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=4.35D-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 -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.877242 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345792 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.339802 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.005664 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.930448 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.021823 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.610830 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.830060 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.612414 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319899 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843403 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838873 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 H 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 C 4.357991 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841050 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 0.856823 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.833274 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863394 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.832235 Mulliken charges: 1 1 C 0.122758 2 C -0.345792 3 C -0.339802 4 C -0.005664 5 C 0.069552 6 C -0.021823 7 O -0.610830 8 S 1.169940 9 O -0.612414 10 C -0.319899 11 H 0.156597 12 H 0.161127 13 C -0.357991 14 H 0.158950 15 H 0.161017 16 H 0.143177 17 H 0.166726 18 H 0.136606 19 H 0.167765 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265934 2 C -0.178027 3 C -0.173076 4 C 0.130942 5 C 0.069552 6 C -0.021823 7 O -0.610830 8 S 1.169940 9 O -0.612414 10 C -0.002175 13 C -0.038024 APT charges: 1 1 C 0.317519 2 C -0.604813 3 C -0.749271 4 C 0.316046 5 C 0.124488 6 C -0.021234 7 O -0.518547 8 S 1.197319 9 O -0.678063 10 C -0.384257 11 H 0.211955 12 H 0.162703 13 C -0.441842 14 H 0.158400 15 H 0.213617 16 H 0.142621 17 H 0.217132 18 H 0.156113 19 H 0.180118 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.460140 2 C -0.424695 3 C -0.532139 4 C 0.472159 5 C 0.124488 6 C -0.021234 7 O -0.518547 8 S 1.197319 9 O -0.678063 10 C -0.009599 13 C -0.069825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6160 Y= 1.0776 Z= 1.4842 Tot= 1.9348 N-N= 3.495554421382D+02 E-N=-6.274447626037D+02 KE=-3.453929341395D+01 Exact polarizability: 93.872 11.225 130.081 -19.082 -6.218 92.185 Approx polarizability: 69.772 17.937 123.289 -17.785 -5.503 75.204 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 --- -482.8182 -1.4016 -1.1371 -0.0412 0.0608 0.4744 Low frequencies --- 2.0314 53.3851 97.6141 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9144405 14.0296315 46.6220297 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 -- -482.8182 53.3851 97.6141 Red. masses -- 9.3139 4.0848 6.4751 Frc consts -- 1.2792 0.0069 0.0364 IR Inten -- 36.8323 0.2385 1.9958 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.19 0.25 -0.02 0.00 -0.06 -0.02 0.01 -0.03 2 6 0.24 0.05 0.29 0.05 0.01 -0.01 0.02 0.11 0.07 3 6 0.07 0.02 -0.07 -0.02 0.01 -0.07 0.05 0.06 -0.03 4 6 -0.02 -0.07 0.05 0.04 0.01 -0.03 0.07 0.11 0.02 5 6 0.01 0.02 0.00 -0.01 -0.01 -0.07 -0.11 0.02 -0.01 6 6 0.02 0.04 0.02 0.07 0.04 0.02 -0.06 0.00 0.00 7 8 -0.36 -0.13 -0.14 0.00 -0.09 -0.02 -0.10 0.09 0.08 8 16 -0.07 -0.02 -0.13 -0.02 -0.01 0.04 0.03 -0.06 0.05 9 8 -0.04 -0.01 0.01 -0.13 0.00 0.14 0.41 -0.12 -0.07 10 6 -0.02 -0.02 -0.01 0.25 0.14 0.19 -0.07 -0.05 0.02 11 1 0.03 -0.01 0.03 0.32 0.17 0.25 -0.04 -0.07 0.01 12 1 -0.11 -0.06 -0.09 0.35 0.19 0.28 -0.10 -0.06 0.04 13 6 -0.01 0.00 -0.02 -0.15 -0.08 -0.21 -0.32 -0.06 -0.14 14 1 -0.05 -0.01 -0.06 -0.21 -0.10 -0.28 -0.45 -0.15 -0.24 15 1 0.01 0.01 0.00 -0.21 -0.11 -0.28 -0.38 -0.05 -0.17 16 1 0.31 0.08 0.14 -0.06 -0.03 -0.08 -0.03 -0.03 -0.06 17 1 -0.28 0.01 -0.07 -0.07 0.01 -0.10 0.07 0.07 -0.07 18 1 -0.22 0.06 -0.16 0.07 0.02 -0.01 0.13 0.16 0.03 19 1 0.11 -0.02 0.13 0.08 0.02 0.03 0.04 0.16 0.13 4 5 6 A A A Frequencies -- 146.6776 181.2490 222.1784 Red. masses -- 6.8145 10.3144 5.5515 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2161 0.3186 14.9278 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 0.12 -0.04 0.06 0.00 -0.22 -0.10 -0.07 2 6 -0.06 0.01 0.00 0.11 0.14 0.15 0.22 -0.03 0.28 3 6 -0.08 0.05 0.10 0.03 0.12 0.01 -0.22 -0.05 -0.09 4 6 -0.12 0.01 0.04 0.12 0.16 0.09 0.03 -0.02 0.09 5 6 -0.04 0.04 -0.01 0.02 0.10 0.08 0.06 -0.05 0.12 6 6 -0.01 0.07 0.03 -0.01 0.07 0.04 -0.08 -0.05 0.04 7 8 0.25 -0.14 -0.13 0.14 -0.14 0.12 0.04 0.03 -0.16 8 16 0.14 -0.01 -0.08 0.14 -0.21 0.03 0.05 0.10 -0.05 9 8 0.00 -0.03 0.33 -0.39 -0.03 -0.39 0.05 0.11 -0.04 10 6 -0.20 0.00 -0.17 -0.11 0.03 -0.06 -0.06 0.00 0.04 11 1 -0.24 0.01 -0.18 -0.18 0.00 -0.12 -0.17 -0.02 -0.03 12 1 -0.32 -0.06 -0.32 -0.13 0.02 -0.09 0.07 0.06 0.13 13 6 -0.14 -0.02 -0.13 -0.12 0.04 -0.03 0.03 -0.10 -0.01 14 1 -0.16 -0.01 -0.17 -0.23 -0.02 -0.13 -0.11 -0.12 -0.20 15 1 -0.21 -0.07 -0.21 -0.11 0.05 -0.02 0.15 -0.11 0.04 16 1 0.12 0.16 0.19 -0.07 0.04 -0.02 -0.19 -0.12 -0.08 17 1 -0.10 0.04 0.13 0.04 0.12 -0.03 -0.38 -0.06 -0.21 18 1 -0.18 -0.04 0.03 0.20 0.18 0.12 0.07 0.00 0.10 19 1 -0.07 -0.03 -0.04 0.18 0.20 0.24 0.30 -0.02 0.34 7 8 9 A A A Frequencies -- 252.8157 296.5629 327.8727 Red. masses -- 4.6262 11.4251 3.0710 Frc consts -- 0.1742 0.5920 0.1945 IR Inten -- 13.9037 40.5964 16.2944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.03 -0.01 0.00 -0.05 0.03 -0.03 0.01 2 6 -0.02 0.02 0.03 0.03 -0.02 0.01 0.01 -0.03 -0.04 3 6 0.18 -0.01 0.12 -0.07 0.00 -0.07 -0.02 -0.03 -0.03 4 6 0.24 0.00 0.16 -0.13 -0.01 -0.11 -0.02 -0.04 -0.03 5 6 -0.10 -0.01 -0.03 0.02 -0.02 0.01 0.02 -0.06 -0.02 6 6 -0.13 -0.01 -0.05 -0.03 -0.01 -0.02 0.01 -0.05 -0.02 7 8 -0.04 0.03 -0.08 -0.21 0.50 0.21 -0.08 0.03 -0.07 8 16 -0.01 -0.05 -0.17 0.27 -0.12 -0.13 0.09 0.00 0.06 9 8 -0.02 -0.07 0.10 -0.20 -0.04 0.21 -0.02 0.03 -0.01 10 6 0.00 0.11 0.05 0.00 -0.15 0.10 0.04 0.19 -0.12 11 1 0.02 0.18 0.11 0.11 -0.27 0.07 -0.10 0.40 -0.06 12 1 0.11 0.16 0.08 -0.05 -0.16 0.27 0.21 0.25 -0.31 13 6 0.00 0.04 0.10 0.04 -0.03 -0.06 -0.16 -0.06 0.19 14 1 -0.01 0.02 0.12 0.01 -0.01 -0.12 -0.20 -0.27 0.37 15 1 0.07 0.11 0.20 0.10 -0.06 -0.04 -0.32 0.15 0.26 16 1 -0.21 0.01 -0.05 0.11 0.00 -0.01 0.04 -0.03 0.02 17 1 0.38 -0.01 0.24 -0.13 0.00 -0.10 -0.06 -0.03 -0.04 18 1 0.47 0.01 0.30 -0.29 -0.01 -0.22 -0.05 -0.05 -0.04 19 1 -0.10 0.04 -0.03 0.02 -0.02 0.00 0.00 -0.03 -0.04 10 11 12 A A A Frequencies -- 334.9852 401.4639 427.4677 Red. masses -- 7.2750 2.5836 3.0195 Frc consts -- 0.4810 0.2453 0.3251 IR Inten -- 72.0618 0.0324 2.6791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.01 0.02 -0.06 0.00 -0.05 -0.02 -0.01 2 6 0.15 0.03 0.06 -0.04 0.03 0.05 -0.05 0.00 -0.10 3 6 0.01 0.02 -0.03 0.16 0.02 0.00 0.05 0.01 0.03 4 6 -0.04 0.05 -0.06 -0.08 0.06 -0.12 0.06 0.00 0.01 5 6 0.16 0.00 0.11 -0.06 -0.07 0.11 0.16 0.04 0.16 6 6 0.15 -0.04 0.07 -0.11 -0.08 0.06 0.14 0.07 0.18 7 8 0.16 0.08 0.30 -0.01 -0.01 -0.02 -0.12 0.02 -0.12 8 16 -0.21 -0.01 -0.19 0.02 0.00 0.02 0.00 -0.01 0.00 9 8 0.01 -0.08 0.07 0.00 0.01 -0.01 -0.02 -0.01 0.00 10 6 0.03 0.11 -0.16 -0.06 0.13 0.02 -0.05 -0.02 -0.01 11 1 -0.26 0.23 -0.25 -0.21 0.30 0.05 -0.38 -0.19 -0.32 12 1 0.21 0.19 -0.31 0.15 0.21 -0.11 0.09 0.05 0.14 13 6 -0.08 -0.08 0.06 0.10 -0.07 -0.07 -0.01 -0.05 -0.04 14 1 -0.17 -0.21 0.08 0.07 0.10 -0.30 0.17 0.05 0.12 15 1 -0.24 -0.02 0.02 0.32 -0.24 -0.07 -0.36 -0.24 -0.39 16 1 0.01 -0.11 -0.01 0.07 -0.12 -0.03 -0.16 -0.08 -0.08 17 1 0.00 0.02 -0.12 0.40 0.03 0.05 0.10 0.02 0.05 18 1 -0.19 0.05 -0.16 -0.27 0.14 -0.28 0.11 -0.02 0.05 19 1 0.15 0.05 0.07 -0.09 0.11 0.07 -0.17 0.00 -0.19 13 14 15 A A A Frequencies -- 455.3150 490.9683 550.0930 Red. masses -- 2.7443 3.6168 3.3712 Frc consts -- 0.3352 0.5137 0.6010 IR Inten -- 7.1844 3.2475 3.2639 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.03 -0.07 0.17 -0.01 -0.08 -0.10 0.17 2 6 -0.05 0.00 -0.08 0.16 -0.06 -0.09 0.06 0.14 -0.14 3 6 -0.11 0.10 -0.12 0.06 0.17 0.05 -0.06 0.12 0.10 4 6 0.17 0.01 -0.02 0.00 -0.05 -0.15 -0.04 0.17 0.09 5 6 -0.09 -0.13 -0.01 0.12 -0.11 -0.04 0.06 -0.06 -0.01 6 6 -0.02 0.00 0.13 -0.12 0.12 -0.01 0.07 -0.10 -0.01 7 8 0.02 0.01 0.05 0.03 -0.03 -0.01 -0.06 0.02 -0.08 8 16 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 9 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 10 6 -0.08 0.06 0.03 -0.10 -0.01 0.12 0.07 -0.06 -0.04 11 1 0.01 0.21 0.20 0.06 -0.19 0.08 0.31 0.09 0.21 12 1 -0.22 -0.02 -0.24 -0.23 -0.06 0.32 -0.15 -0.18 -0.31 13 6 0.07 -0.09 0.01 -0.01 -0.14 0.08 0.05 -0.07 -0.02 14 1 0.26 0.07 0.12 -0.18 -0.39 0.10 -0.23 -0.20 -0.29 15 1 0.04 -0.21 -0.10 -0.04 0.09 0.24 0.34 0.04 0.24 16 1 0.16 -0.07 -0.01 -0.09 0.14 -0.03 -0.10 -0.10 0.16 17 1 -0.42 0.08 -0.26 0.19 0.16 0.26 0.00 0.13 -0.07 18 1 0.42 -0.03 0.17 -0.21 -0.17 -0.21 -0.08 0.03 0.13 19 1 -0.08 0.10 -0.02 0.16 -0.03 -0.06 0.02 0.13 -0.17 16 17 18 A A A Frequencies -- 596.8122 603.7375 720.9569 Red. masses -- 1.1846 1.4056 3.5492 Frc consts -- 0.2486 0.3019 1.0869 IR Inten -- 5.4522 5.3353 5.5873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 -0.02 0.00 -0.07 0.07 0.03 -0.02 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 0.02 0.04 -0.05 -0.02 -0.04 -0.05 -0.02 4 6 -0.04 0.02 -0.01 0.01 -0.05 -0.03 0.02 0.02 0.07 5 6 -0.02 -0.02 -0.04 0.04 0.05 0.06 0.22 0.08 0.20 6 6 0.00 -0.01 -0.01 0.05 0.06 0.07 -0.24 -0.09 -0.20 7 8 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.02 0.03 8 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.03 0.03 11 1 0.24 0.09 0.20 0.37 0.21 0.38 0.30 0.16 0.31 12 1 -0.20 -0.12 -0.20 -0.48 -0.21 -0.43 -0.06 0.00 0.00 13 6 0.01 0.00 0.00 -0.02 0.02 0.00 -0.01 -0.03 -0.01 14 1 0.43 0.19 0.42 -0.21 -0.07 -0.19 0.03 -0.02 0.03 15 1 -0.39 -0.18 -0.36 0.12 0.09 0.13 -0.30 -0.17 -0.30 16 1 -0.08 -0.02 -0.01 -0.13 -0.04 -0.13 0.32 0.15 0.14 17 1 0.13 0.02 0.04 0.03 -0.05 0.02 -0.10 -0.05 -0.05 18 1 -0.11 0.02 -0.05 -0.01 0.00 -0.07 0.06 0.02 0.09 19 1 0.15 0.03 0.12 -0.08 -0.05 -0.02 -0.27 -0.03 -0.31 19 20 21 A A A Frequencies -- 779.3126 823.6098 840.7453 Red. masses -- 1.4031 5.1097 2.8436 Frc consts -- 0.5021 2.0422 1.1843 IR Inten -- 112.2781 0.7732 1.6244 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 -0.08 -0.03 0.18 -0.01 0.15 -0.07 2 6 0.00 0.02 0.00 -0.09 -0.17 0.09 -0.12 0.01 0.11 3 6 0.06 0.01 0.02 0.00 0.30 0.04 -0.06 0.05 -0.02 4 6 0.03 -0.01 0.04 0.14 -0.15 -0.23 -0.04 0.03 0.01 5 6 -0.01 -0.02 -0.01 0.00 0.12 0.12 -0.04 -0.10 0.09 6 6 -0.01 0.00 -0.02 -0.02 -0.14 -0.10 0.09 0.04 -0.10 7 8 -0.02 -0.07 0.08 0.00 0.01 -0.03 -0.03 -0.04 0.03 8 16 0.03 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 9 8 0.02 0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 10 6 0.00 0.00 -0.01 0.10 -0.08 -0.06 0.12 -0.01 -0.12 11 1 0.01 -0.02 -0.01 0.07 0.08 0.03 0.29 -0.25 -0.18 12 1 0.03 0.01 0.05 0.27 0.00 -0.16 -0.01 -0.07 0.04 13 6 0.00 -0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 0.07 14 1 0.05 0.02 0.03 -0.07 0.26 -0.17 0.05 0.04 -0.09 15 1 0.00 -0.02 -0.01 -0.03 -0.04 -0.11 0.21 -0.39 -0.01 16 1 -0.49 -0.12 -0.21 -0.19 -0.15 0.06 -0.17 0.21 -0.08 17 1 -0.44 -0.01 -0.22 -0.25 0.26 0.07 0.30 0.07 0.31 18 1 -0.35 0.04 -0.23 0.13 -0.26 -0.14 0.22 0.12 0.13 19 1 -0.37 -0.02 -0.33 0.05 -0.03 0.30 -0.28 0.10 0.06 22 23 24 A A A Frequencies -- 856.1154 916.8033 947.1542 Red. masses -- 2.6352 1.4187 1.5576 Frc consts -- 1.1380 0.7026 0.8233 IR Inten -- 6.6304 2.7859 7.9026 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.04 0.03 0.00 0.01 0.03 0.12 -0.07 2 6 -0.03 0.00 0.05 -0.07 0.01 -0.06 0.03 0.02 -0.05 3 6 0.09 -0.02 0.07 0.08 -0.04 0.05 -0.02 -0.01 0.02 4 6 0.05 0.02 0.04 -0.07 0.02 -0.03 -0.02 0.00 0.04 5 6 -0.03 -0.04 0.03 0.03 0.00 0.03 0.00 0.00 0.01 6 6 0.01 0.03 -0.05 -0.02 0.01 -0.02 0.00 -0.04 0.00 7 8 0.10 0.14 -0.13 -0.02 -0.03 0.02 0.01 0.01 0.00 8 16 -0.05 -0.01 0.05 0.01 0.00 -0.02 0.00 0.00 0.00 9 8 -0.04 -0.14 -0.01 0.01 0.04 0.01 0.00 -0.01 0.00 10 6 0.03 0.01 -0.03 -0.01 0.03 -0.01 0.01 -0.13 0.06 11 1 0.09 -0.11 -0.08 0.09 -0.07 -0.01 -0.36 0.39 0.17 12 1 -0.02 -0.01 0.08 -0.09 0.00 0.12 0.42 0.06 -0.45 13 6 0.00 -0.05 0.03 0.01 -0.02 0.01 -0.02 0.00 0.03 14 1 0.05 0.04 -0.01 -0.05 -0.03 -0.06 0.01 0.14 -0.09 15 1 0.06 -0.15 -0.02 0.01 -0.07 -0.02 0.08 -0.14 -0.03 16 1 0.06 0.17 0.04 -0.26 -0.04 -0.10 -0.29 0.09 -0.18 17 1 -0.68 -0.04 -0.28 -0.35 -0.05 -0.21 -0.06 -0.01 0.19 18 1 -0.38 0.10 -0.27 0.28 0.01 0.21 -0.06 -0.08 0.06 19 1 -0.03 0.06 0.10 0.56 0.07 0.48 0.18 -0.02 0.04 25 26 27 A A A Frequencies -- 949.8987 980.5261 989.3859 Red. masses -- 1.5538 1.5750 1.5625 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4816 2.6640 47.8420 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.04 -0.02 0.03 -0.12 0.01 -0.06 2 6 -0.08 -0.01 0.10 0.11 0.00 0.03 0.03 0.00 0.02 3 6 0.02 0.03 0.00 0.03 0.00 0.01 0.10 0.01 0.05 4 6 -0.05 0.03 -0.01 -0.12 0.00 -0.07 -0.05 0.00 -0.05 5 6 0.03 -0.02 -0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.01 6 6 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.03 0.01 0.01 7 8 0.01 0.02 -0.01 0.04 0.04 -0.03 -0.04 -0.04 0.02 8 16 0.00 0.00 0.01 -0.01 0.01 0.02 0.00 -0.01 -0.01 9 8 0.00 -0.02 0.00 -0.01 -0.05 -0.01 0.01 0.05 0.00 10 6 0.01 -0.05 0.01 -0.02 0.02 0.00 0.02 -0.04 0.02 11 1 -0.10 0.12 0.06 0.03 -0.03 0.00 -0.11 0.08 0.01 12 1 0.15 0.02 -0.13 -0.03 0.02 0.11 0.07 -0.02 -0.20 13 6 0.11 -0.03 -0.10 -0.04 0.01 0.02 -0.01 -0.01 0.00 14 1 -0.05 -0.56 0.33 0.07 0.21 -0.04 0.03 0.05 0.00 15 1 -0.30 0.45 0.08 0.11 -0.11 0.01 0.07 -0.02 0.03 16 1 -0.16 -0.02 -0.09 -0.31 -0.15 -0.18 0.63 0.27 0.35 17 1 -0.06 0.03 -0.04 -0.05 0.00 -0.08 -0.39 -0.01 -0.15 18 1 0.23 0.15 0.10 0.52 -0.09 0.39 0.24 -0.01 0.14 19 1 -0.19 0.03 0.02 -0.31 -0.12 -0.39 -0.16 -0.01 -0.14 28 29 30 A A A Frequencies -- 1028.5605 1039.6116 1138.6181 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0293 102.9453 7.8848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.06 2 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 -0.05 0.04 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.12 -0.02 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.11 5 6 -0.04 -0.02 -0.04 -0.01 0.00 -0.01 0.03 0.00 -0.04 6 6 0.02 0.01 0.02 -0.04 -0.02 -0.04 -0.01 -0.02 0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 10 6 -0.04 -0.02 -0.04 0.11 0.06 0.11 0.00 0.00 0.00 11 1 0.14 0.08 0.14 -0.44 -0.23 -0.43 0.02 -0.03 -0.01 12 1 0.16 0.08 0.14 -0.45 -0.22 -0.42 0.00 0.00 -0.01 13 6 0.11 0.05 0.11 0.04 0.02 0.04 -0.01 -0.01 0.02 14 1 -0.45 -0.20 -0.44 -0.15 -0.07 -0.15 0.00 0.02 -0.02 15 1 -0.44 -0.22 -0.43 -0.16 -0.07 -0.15 0.06 -0.09 -0.01 16 1 0.04 0.01 0.02 -0.06 -0.01 -0.02 0.33 -0.47 -0.25 17 1 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.08 0.12 -0.23 18 1 0.03 -0.01 0.02 0.02 0.00 0.01 -0.11 -0.05 0.10 19 1 -0.06 -0.01 -0.06 -0.03 -0.01 -0.03 0.27 -0.59 -0.16 31 32 33 A A A Frequencies -- 1146.1827 1168.0660 1182.6676 Red. masses -- 1.4809 9.6149 1.0942 Frc consts -- 1.1463 7.7291 0.9017 IR Inten -- 31.9819 180.9218 7.8238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.08 -0.09 0.00 -0.02 0.02 0.00 -0.03 2 6 -0.05 -0.04 0.03 0.01 0.05 -0.04 0.01 -0.02 0.00 3 6 0.00 -0.02 -0.03 0.03 -0.02 0.00 0.01 0.02 0.00 4 6 0.02 0.01 -0.01 0.00 -0.03 -0.03 0.00 0.00 0.02 5 6 0.06 0.00 -0.06 -0.01 0.00 0.02 -0.04 0.00 0.04 6 6 0.00 0.09 -0.04 0.01 -0.04 0.03 0.00 0.03 -0.01 7 8 0.00 -0.01 0.01 -0.12 -0.15 0.13 -0.01 -0.01 0.01 8 16 0.01 0.03 0.00 0.12 0.32 -0.03 0.01 0.01 0.00 9 8 -0.01 -0.04 -0.01 -0.10 -0.49 -0.07 0.00 -0.02 0.00 10 6 -0.02 -0.04 0.04 0.01 0.01 -0.02 0.00 -0.01 0.00 11 1 -0.15 0.16 0.08 0.09 -0.07 -0.02 0.00 0.01 0.00 12 1 0.07 0.02 -0.07 -0.01 -0.01 0.00 0.03 0.00 -0.03 13 6 -0.03 -0.03 0.04 0.00 0.01 -0.03 0.01 0.00 -0.01 14 1 0.01 0.08 -0.05 0.03 0.00 0.03 -0.01 -0.04 0.03 15 1 0.11 -0.18 -0.02 0.00 0.10 0.06 -0.03 0.05 0.01 16 1 -0.20 0.34 0.24 0.24 -0.10 0.03 -0.07 0.20 0.07 17 1 0.28 0.01 -0.47 -0.31 -0.05 0.52 0.28 0.05 -0.56 18 1 0.14 0.44 -0.20 0.02 -0.03 0.00 -0.21 -0.62 0.26 19 1 0.07 -0.23 -0.05 0.02 0.24 0.15 -0.09 0.17 0.09 34 35 36 A A A Frequencies -- 1243.9526 1305.8660 1328.8567 Red. masses -- 1.3948 1.3363 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6704 15.7643 19.1405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 -0.02 0.09 0.00 -0.01 -0.01 0.04 2 6 -0.03 -0.01 0.02 0.05 -0.05 -0.05 0.02 0.03 -0.02 3 6 0.00 -0.02 0.01 -0.02 -0.01 0.05 -0.01 -0.04 0.01 4 6 -0.01 -0.02 0.01 -0.02 -0.04 0.02 0.02 -0.01 -0.03 5 6 0.08 0.00 -0.08 -0.03 -0.02 0.04 -0.06 0.03 0.05 6 6 -0.01 0.11 -0.06 -0.02 -0.04 0.04 -0.02 0.08 -0.02 7 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.03 0.03 0.00 0.01 0.00 -0.02 0.00 0.02 11 1 -0.11 0.11 0.05 0.24 -0.30 -0.09 0.25 -0.34 -0.09 12 1 0.07 0.02 -0.08 0.19 0.07 -0.23 0.32 0.12 -0.40 13 6 -0.02 -0.02 0.03 0.01 0.00 -0.01 0.00 0.03 -0.02 14 1 0.01 0.08 -0.06 0.06 0.26 -0.19 -0.10 -0.41 0.31 15 1 0.08 -0.13 -0.02 -0.24 0.31 0.09 0.25 -0.32 -0.11 16 1 0.25 -0.55 -0.21 0.07 -0.14 -0.10 0.06 -0.16 -0.04 17 1 0.02 -0.02 -0.02 0.19 0.01 -0.40 0.02 -0.03 -0.02 18 1 -0.02 -0.04 0.02 0.13 0.39 -0.15 0.02 -0.01 -0.03 19 1 -0.30 0.56 0.27 -0.05 0.17 0.06 0.09 -0.11 -0.08 37 38 39 A A A Frequencies -- 1344.5227 1371.1359 1433.9754 Red. masses -- 1.3759 2.4256 4.2648 Frc consts -- 1.4654 2.6868 5.1669 IR Inten -- 4.7701 26.3465 10.1629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.01 -0.01 -0.03 0.06 -0.12 0.23 0.12 2 6 0.05 -0.03 -0.04 0.04 0.04 -0.04 -0.11 0.25 0.11 3 6 -0.02 0.00 0.05 -0.01 -0.05 0.02 -0.04 -0.21 0.04 4 6 -0.01 -0.04 0.01 0.02 0.00 -0.04 0.11 -0.02 -0.19 5 6 -0.05 0.03 0.04 -0.15 -0.03 0.17 0.09 0.00 -0.09 6 6 0.03 -0.06 0.00 0.02 0.19 -0.12 0.00 -0.12 0.05 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.04 -0.01 -0.04 0.05 -0.06 -0.02 0.02 0.00 -0.02 11 1 -0.23 0.33 0.07 -0.26 0.36 0.07 0.00 0.01 0.00 12 1 -0.29 -0.12 0.36 -0.08 -0.07 0.12 -0.06 -0.04 0.10 13 6 -0.01 0.05 -0.02 0.04 -0.07 -0.01 0.01 -0.03 0.01 14 1 -0.10 -0.34 0.27 0.07 0.15 -0.14 0.04 0.07 -0.08 15 1 0.23 -0.27 -0.11 -0.31 0.36 0.13 -0.01 0.01 0.01 16 1 0.08 -0.13 -0.09 0.17 -0.35 -0.10 0.09 -0.31 -0.10 17 1 0.13 0.02 -0.27 0.00 -0.04 0.03 0.19 -0.15 -0.34 18 1 0.09 0.26 -0.11 0.03 0.00 -0.04 -0.05 -0.47 0.03 19 1 -0.05 0.13 0.04 0.22 -0.33 -0.18 0.17 -0.31 -0.20 40 41 42 A A A Frequencies -- 1491.2151 1600.3749 1761.1578 Red. masses -- 9.7050 8.6316 9.9170 Frc consts -- 12.7152 13.0252 18.1229 IR Inten -- 233.3746 50.8456 3.2575 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.11 -0.22 0.16 -0.22 -0.26 -0.01 -0.01 0.01 2 6 0.00 -0.22 0.10 -0.05 0.43 0.05 0.04 -0.05 -0.03 3 6 -0.26 -0.06 0.51 -0.13 0.21 0.28 0.01 0.00 -0.02 4 6 0.18 0.41 -0.25 -0.02 -0.46 -0.01 0.00 -0.02 0.01 5 6 0.02 0.02 -0.07 0.02 0.01 -0.03 -0.15 0.63 -0.15 6 6 -0.03 0.01 0.01 0.01 0.03 -0.02 -0.17 0.01 0.17 7 8 -0.09 -0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 8 16 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.02 0.02 -0.04 0.02 0.03 0.12 -0.05 -0.10 11 1 0.00 -0.02 -0.01 0.00 -0.02 0.02 0.06 0.02 -0.07 12 1 0.02 0.03 -0.03 -0.01 0.04 -0.03 0.03 -0.08 0.01 13 6 -0.01 -0.01 0.02 0.02 -0.06 0.01 0.13 -0.49 0.11 14 1 0.01 0.07 -0.01 0.05 0.00 -0.04 0.19 -0.14 -0.14 15 1 0.01 -0.05 -0.01 -0.03 0.00 0.03 -0.11 -0.15 0.19 16 1 0.09 -0.15 -0.24 -0.01 0.16 -0.07 -0.04 0.02 0.04 17 1 -0.07 0.00 -0.07 0.13 0.15 -0.28 -0.01 -0.01 0.00 18 1 -0.06 0.01 -0.09 0.18 0.20 -0.21 0.00 0.00 -0.03 19 1 -0.07 -0.28 -0.12 0.13 0.02 -0.12 -0.06 0.12 0.03 43 44 45 A A A Frequencies -- 1767.6388 2723.0439 2728.1404 Red. masses -- 9.8021 1.0945 1.0950 Frc consts -- 18.0449 4.7818 4.8015 IR Inten -- 3.6659 37.0362 40.8704 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.03 0.00 0.01 -0.01 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.10 0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.48 -0.24 -0.38 0.00 -0.01 0.00 0.00 0.00 0.00 7 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.39 0.18 0.31 0.00 -0.08 0.04 0.00 -0.01 0.00 11 1 -0.11 -0.17 0.20 0.30 0.32 -0.48 0.03 0.04 -0.05 12 1 -0.09 0.27 -0.03 -0.31 0.65 -0.02 -0.03 0.07 0.00 13 6 0.05 -0.17 0.03 -0.01 0.00 0.01 0.06 0.00 -0.06 14 1 0.07 -0.05 -0.05 0.05 -0.04 -0.04 -0.50 0.40 0.33 15 1 -0.07 -0.02 0.08 0.03 0.04 -0.05 -0.26 -0.40 0.47 16 1 0.07 -0.09 -0.03 -0.04 -0.08 0.13 0.00 0.00 0.00 17 1 0.01 0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 0.03 19 1 -0.04 0.01 0.03 -0.01 -0.01 0.01 0.06 0.07 -0.08 46 47 48 A A A Frequencies -- 2736.1268 2743.3505 2753.0323 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1954 23.7563 127.2280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.06 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.02 0.03 -0.02 0.03 0.03 -0.04 3 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 -0.03 0.03 0.04 0.02 -0.01 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.04 0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 14 1 0.01 -0.01 -0.01 -0.05 0.04 0.03 -0.07 0.06 0.05 15 1 0.01 0.01 -0.02 -0.02 -0.04 0.04 0.00 0.00 0.00 16 1 0.26 0.49 -0.80 0.03 0.05 -0.09 0.01 0.02 -0.03 17 1 0.01 -0.14 0.00 -0.01 0.10 0.00 0.01 -0.23 -0.01 18 1 -0.02 0.02 0.02 0.39 -0.37 -0.61 -0.25 0.25 0.40 19 1 0.05 0.06 -0.07 -0.28 -0.30 0.36 -0.41 -0.45 0.53 49 50 51 A A A Frequencies -- 2771.0417 2779.5136 2788.2656 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3645 220.5398 122.7323 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -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 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 -0.01 0.04 -0.02 -0.04 -0.02 0.01 0.02 11 1 -0.05 -0.07 0.09 -0.28 -0.35 0.47 0.14 0.18 -0.24 12 1 -0.04 0.11 -0.01 -0.23 0.54 -0.04 0.12 -0.28 0.02 13 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.05 -0.01 14 1 -0.02 0.02 0.01 0.22 -0.16 -0.16 0.42 -0.30 -0.30 15 1 0.01 0.01 -0.01 -0.15 -0.18 0.24 -0.28 -0.35 0.47 16 1 0.04 0.07 -0.11 -0.01 -0.02 0.04 0.01 0.02 -0.03 17 1 -0.05 0.94 0.03 0.01 -0.13 0.00 0.00 0.08 0.00 18 1 -0.10 0.10 0.16 0.01 -0.01 -0.01 -0.02 0.02 0.04 19 1 -0.05 -0.06 0.07 0.00 0.00 0.00 -0.03 -0.04 0.05 ------------------- - 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 8 and mass 15.99491 Atom 8 has atomic number 16 and mass 31.97207 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.017151638.224271927.31768 X 0.99028 -0.11570 -0.07723 Y 0.11419 0.99318 -0.02375 Z 0.07945 0.01470 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): 1.29556 1.10164 0.93640 1 imaginary frequencies ignored. Zero-point vibrational energy 344635.9 (Joules/Mol) 82.36996 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.44 211.04 260.78 319.66 (Kelvin) 363.74 426.69 471.74 481.97 577.62 615.03 655.10 706.39 791.46 858.68 868.64 1037.29 1121.26 1184.99 1209.64 1231.76 1319.07 1362.74 1366.69 1410.76 1423.50 1479.87 1495.77 1638.22 1649.10 1680.58 1701.59 1789.77 1878.85 1911.93 1934.47 1972.76 2063.17 2145.52 2302.58 2533.91 2543.23 3917.85 3925.18 3936.67 3947.06 3960.99 3986.91 3999.10 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 3.501 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 0.115975D-43 -43.935636 -101.165540 Total V=0 0.276624D+17 16.441890 37.858852 Vib (Bot) 0.180452D-57 -57.743638 -132.959640 Vib (Bot) 1 0.387098D+01 0.587821 1.353509 Vib (Bot) 2 0.210340D+01 0.322921 0.743554 Vib (Bot) 3 0.138372D+01 0.141050 0.324779 Vib (Bot) 4 0.110767D+01 0.044410 0.102258 Vib (Bot) 5 0.889476D+00 -0.050866 -0.117123 Vib (Bot) 6 0.770958D+00 -0.112969 -0.260122 Vib (Bot) 7 0.642505D+00 -0.192124 -0.442381 Vib (Bot) 8 0.570618D+00 -0.243654 -0.561035 Vib (Bot) 9 0.556056D+00 -0.254882 -0.586887 Vib (Bot) 10 0.443490D+00 -0.353116 -0.813080 Vib (Bot) 11 0.408411D+00 -0.388903 -0.895482 Vib (Bot) 12 0.375005D+00 -0.425963 -0.980816 Vib (Bot) 13 0.337427D+00 -0.471821 -1.086407 Vib (Bot) 14 0.285258D+00 -0.544762 -1.254360 Vib (Bot) 15 0.251016D+00 -0.600299 -1.382240 Vib (Bot) 16 0.246374D+00 -0.608404 -1.400903 Vib (V=0) 0.430416D+03 2.633888 6.064752 Vib (V=0) 1 0.440314D+01 0.643763 1.482319 Vib (V=0) 2 0.266201D+01 0.425210 0.979081 Vib (V=0) 3 0.197129D+01 0.294750 0.678688 Vib (V=0) 4 0.171529D+01 0.234338 0.539583 Vib (V=0) 5 0.152038D+01 0.181951 0.418958 Vib (V=0) 6 0.141890D+01 0.151952 0.349881 Vib (V=0) 7 0.131413D+01 0.118639 0.273177 Vib (V=0) 8 0.125869D+01 0.099918 0.230069 Vib (V=0) 9 0.124780D+01 0.096143 0.221378 Vib (V=0) 10 0.116834D+01 0.067571 0.155587 Vib (V=0) 11 0.114560D+01 0.059033 0.135929 Vib (V=0) 12 0.112500D+01 0.051154 0.117786 Vib (V=0) 13 0.110321D+01 0.042656 0.098220 Vib (V=0) 14 0.107565D+01 0.031671 0.072925 Vib (V=0) 15 0.105947D+01 0.025089 0.057771 Vib (V=0) 16 0.105741D+01 0.024241 0.055818 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750737D+06 5.875488 13.528811 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000330 0.000002081 -0.000001016 2 6 0.000000625 -0.000001666 0.000000963 3 6 0.000001506 0.000000068 0.000001877 4 6 -0.000000972 -0.000001320 -0.000000149 5 6 0.000001362 -0.000000143 -0.000000813 6 6 -0.000001568 -0.000000215 0.000000029 7 8 0.000000694 -0.000001746 -0.000004120 8 16 -0.000003374 0.000003202 0.000004435 9 8 0.000002521 0.000000587 -0.000002025 10 6 0.000001328 0.000000584 -0.000001093 11 1 -0.000000031 -0.000000005 0.000000067 12 1 0.000000068 0.000000008 -0.000000070 13 6 -0.000001216 -0.000000535 0.000001165 14 1 -0.000000064 -0.000000024 0.000000039 15 1 0.000000134 0.000000026 -0.000000068 16 1 -0.000001362 -0.000001280 0.000000776 17 1 -0.000000334 0.000000058 0.000000537 18 1 0.000000072 0.000000034 -0.000000020 19 1 0.000000282 0.000000285 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004435 RMS 0.000001371 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006043 RMS 0.000001211 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 --- -0.07496 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04214 0.04429 0.04712 Eigenvalues --- 0.05447 0.07219 0.07904 0.08495 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15125 0.16088 Eigenvalues --- 0.18492 0.22374 0.25907 0.26451 0.26828 Eigenvalues --- 0.26897 0.27044 0.27599 0.27924 0.28068 Eigenvalues --- 0.28526 0.36633 0.37091 0.39171 0.44803 Eigenvalues --- 0.50192 0.53859 0.62496 0.75610 0.76645 Eigenvalues --- 0.81664 Eigenvectors required to have negative eigenvalues: R3 R14 D20 D16 R8 1 -0.76461 0.23251 -0.18914 0.18349 -0.16938 D17 R1 R5 D1 D21 1 0.16461 0.16225 0.15558 -0.15019 -0.14114 Angle between quadratic step and forces= 72.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026389 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R2 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R3 3.62420 0.00000 0.00000 0.00005 0.00005 3.62425 R4 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R5 2.62152 0.00000 0.00000 0.00000 0.00000 2.62153 R6 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R7 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R8 2.66454 0.00000 0.00000 -0.00001 -0.00001 2.66454 R9 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R10 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R11 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R12 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R13 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R14 2.78078 0.00000 0.00000 0.00001 0.00001 2.78079 R15 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R19 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 A1 2.08644 0.00000 0.00000 0.00003 0.00003 2.08647 A2 1.67340 0.00000 0.00000 0.00000 0.00000 1.67340 A3 2.11137 0.00000 0.00000 -0.00002 -0.00002 2.11134 A4 1.63242 0.00000 0.00000 -0.00007 -0.00007 1.63235 A5 2.04580 0.00000 0.00000 0.00000 0.00000 2.04579 A6 1.66836 0.00000 0.00000 0.00005 0.00005 1.66841 A7 2.08801 0.00000 0.00000 -0.00003 -0.00003 2.08798 A8 2.10212 0.00000 0.00000 0.00001 0.00001 2.10212 A9 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A10 2.05871 0.00000 0.00000 0.00001 0.00001 2.05872 A11 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A12 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A13 2.08931 0.00000 0.00000 -0.00001 -0.00001 2.08930 A14 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A15 2.08356 0.00000 0.00000 0.00001 0.00001 2.08356 A16 2.01143 0.00000 0.00000 0.00000 0.00000 2.01144 A17 2.11887 0.00000 0.00000 -0.00001 -0.00001 2.11887 A18 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A19 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A20 2.10674 0.00000 0.00000 0.00001 0.00001 2.10675 A21 2.16630 0.00000 0.00000 -0.00001 -0.00001 2.16630 A22 2.09588 0.00000 0.00000 -0.00005 -0.00005 2.09583 A23 2.28110 0.00000 0.00000 -0.00002 -0.00002 2.28108 A24 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A26 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A27 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A28 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A29 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 -0.53186 0.00000 0.00000 0.00004 0.00004 -0.53181 D2 2.77174 0.00000 0.00000 0.00003 0.00003 2.77177 D3 1.16883 0.00000 0.00000 -0.00003 -0.00003 1.16880 D4 -1.81076 0.00000 0.00000 -0.00004 -0.00004 -1.81080 D5 2.91655 0.00000 0.00000 0.00002 0.00002 2.91657 D6 -0.06304 0.00000 0.00000 0.00001 0.00001 -0.06303 D7 0.51219 0.00000 0.00000 -0.00024 -0.00024 0.51195 D8 -2.61716 0.00000 0.00000 -0.00032 -0.00032 -2.61748 D9 -1.21213 0.00000 0.00000 -0.00021 -0.00021 -1.21234 D10 1.94171 0.00000 0.00000 -0.00029 -0.00029 1.94142 D11 -2.92488 0.00000 0.00000 -0.00023 -0.00023 -2.92510 D12 0.22896 0.00000 0.00000 -0.00031 -0.00031 0.22865 D13 -1.12030 0.00000 0.00000 -0.00007 -0.00007 -1.12037 D14 0.97756 0.00000 0.00000 -0.00005 -0.00005 0.97750 D15 3.03361 0.00000 0.00000 -0.00006 -0.00006 3.03355 D16 0.49152 0.00000 0.00000 0.00004 0.00004 0.49156 D17 -2.77949 0.00000 0.00000 0.00005 0.00005 -2.77944 D18 -3.04094 0.00000 0.00000 -0.00001 -0.00001 -3.04095 D19 -0.02876 0.00000 0.00000 -0.00001 -0.00001 -0.02877 D20 -0.47601 0.00000 0.00000 -0.00024 -0.00024 -0.47625 D21 2.64993 0.00000 0.00000 -0.00030 -0.00030 2.64963 D22 3.04054 0.00000 0.00000 -0.00019 -0.00019 3.04035 D23 -0.11670 0.00000 0.00000 -0.00025 -0.00025 -0.11695 D24 0.02228 0.00000 0.00000 0.00005 0.00005 0.02233 D25 -2.99136 0.00000 0.00000 0.00004 0.00004 -2.99131 D26 3.00278 0.00000 0.00000 0.00006 0.00006 3.00284 D27 -0.01086 0.00000 0.00000 0.00006 0.00006 -0.01080 D28 -0.01327 0.00000 0.00000 0.00033 0.00033 -0.01294 D29 3.11561 0.00000 0.00000 0.00041 0.00041 3.11602 D30 -3.13886 0.00000 0.00000 0.00038 0.00038 -3.13848 D31 -0.00998 0.00000 0.00000 0.00046 0.00046 -0.00952 D32 -3.13213 0.00000 0.00000 0.00005 0.00005 -3.13208 D33 0.01980 0.00000 0.00000 0.00005 0.00005 0.01985 D34 -0.00749 0.00000 0.00000 -0.00001 -0.00001 -0.00750 D35 -3.13874 0.00000 0.00000 -0.00001 -0.00001 -3.13875 D36 -0.02160 0.00000 0.00000 0.00007 0.00007 -0.02153 D37 3.12210 0.00000 0.00000 0.00007 0.00007 3.12218 D38 3.13338 0.00000 0.00000 -0.00002 -0.00002 3.13336 D39 -0.00611 0.00000 0.00000 -0.00001 -0.00001 -0.00612 D40 -1.84491 -0.00001 0.00000 -0.00004 -0.00004 -1.84495 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000775 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-2.010211D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4877 -DE/DX = 0.0 ! ! R3 R(1,7) 1.9178 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,4) 1.3872 -DE/DX = 0.0 ! ! R6 R(2,5) 1.4794 -DE/DX = 0.0 ! ! R7 R(2,19) 1.0904 -DE/DX = 0.0 ! ! R8 R(3,4) 1.41 -DE/DX = 0.0 ! ! R9 R(3,17) 1.0844 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0904 -DE/DX = 0.0 ! ! R11 R(5,6) 1.487 -DE/DX = 0.0 ! ! R12 R(5,13) 1.3414 -DE/DX = 0.0 ! ! R13 R(6,10) 1.34 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4715 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4263 -DE/DX = 0.0 ! ! R16 R(10,11) 1.0806 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0816 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0796 -DE/DX = 0.0 ! ! R19 R(13,15) 1.08 -DE/DX = 0.0 ! ! A1 A(3,1,6) 119.544 -DE/DX = 0.0 ! ! A2 A(3,1,7) 95.8785 -DE/DX = 0.0 ! ! A3 A(3,1,16) 120.9726 -DE/DX = 0.0 ! ! A4 A(6,1,7) 93.5309 -DE/DX = 0.0 ! ! A5 A(6,1,16) 117.2154 -DE/DX = 0.0 ! ! A6 A(7,1,16) 95.59 -DE/DX = 0.0 ! ! A7 A(4,2,5) 119.6341 -DE/DX = 0.0 ! ! A8 A(4,2,19) 120.4424 -DE/DX = 0.0 ! ! A9 A(5,2,19) 116.2525 -DE/DX = 0.0 ! ! A10 A(1,3,4) 117.9555 -DE/DX = 0.0 ! ! A11 A(1,3,17) 120.9613 -DE/DX = 0.0 ! ! A12 A(4,3,17) 120.4219 -DE/DX = 0.0 ! ! A13 A(2,4,3) 119.7085 -DE/DX = 0.0 ! ! A14 A(2,4,18) 120.5003 -DE/DX = 0.0 ! ! A15 A(3,4,18) 119.3789 -DE/DX = 0.0 ! ! A16 A(2,5,6) 115.2466 -DE/DX = 0.0 ! ! A17 A(2,5,13) 121.4025 -DE/DX = 0.0 ! ! A18 A(6,5,13) 123.3444 -DE/DX = 0.0 ! ! A19 A(1,6,5) 115.1687 -DE/DX = 0.0 ! ! A20 A(1,6,10) 120.7072 -DE/DX = 0.0 ! ! A21 A(5,6,10) 124.12 -DE/DX = 0.0 ! ! A22 A(1,7,8) 120.0849 -DE/DX = 0.0 ! ! A23 A(7,8,9) 130.6973 -DE/DX = 0.0 ! ! A24 A(6,10,11) 123.5076 -DE/DX = 0.0 ! ! A25 A(6,10,12) 123.4153 -DE/DX = 0.0 ! ! A26 A(11,10,12) 113.077 -DE/DX = 0.0 ! ! A27 A(5,13,14) 123.6917 -DE/DX = 0.0 ! ! A28 A(5,13,15) 123.2968 -DE/DX = 0.0 ! ! A29 A(14,13,15) 113.0091 -DE/DX = 0.0 ! ! D1 D(6,1,3,4) -30.4732 -DE/DX = 0.0 ! ! D2 D(6,1,3,17) 158.8091 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 66.9688 -DE/DX = 0.0 ! ! D4 D(7,1,3,17) -103.7489 -DE/DX = 0.0 ! ! D5 D(16,1,3,4) 167.1061 -DE/DX = 0.0 ! ! D6 D(16,1,3,17) -3.6117 -DE/DX = 0.0 ! ! D7 D(3,1,6,5) 29.3465 -DE/DX = 0.0 ! ! D8 D(3,1,6,10) -149.9521 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -69.4498 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 111.2516 -DE/DX = 0.0 ! ! D11 D(16,1,6,5) -167.5832 -DE/DX = 0.0 ! ! D12 D(16,1,6,10) 13.1183 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) -64.1884 -DE/DX = 0.0 ! ! D14 D(6,1,7,8) 56.0098 -DE/DX = 0.0 ! ! D15 D(16,1,7,8) 173.813 -DE/DX = 0.0 ! ! D16 D(5,2,4,3) 28.1618 -DE/DX = 0.0 ! ! D17 D(5,2,4,18) -159.2532 -DE/DX = 0.0 ! ! D18 D(19,2,4,3) -174.2329 -DE/DX = 0.0 ! ! D19 D(19,2,4,18) -1.6478 -DE/DX = 0.0 ! ! D20 D(4,2,5,6) -27.2733 -DE/DX = 0.0 ! ! D21 D(4,2,5,13) 151.8296 -DE/DX = 0.0 ! ! D22 D(19,2,5,6) 174.2104 -DE/DX = 0.0 ! ! D23 D(19,2,5,13) -6.6867 -DE/DX = 0.0 ! ! D24 D(1,3,4,2) 1.2766 -DE/DX = 0.0 ! ! D25 D(1,3,4,18) -171.392 -DE/DX = 0.0 ! ! D26 D(17,3,4,2) 172.0465 -DE/DX = 0.0 ! ! D27 D(17,3,4,18) -0.6221 -DE/DX = 0.0 ! ! D28 D(2,5,6,1) -0.7601 -DE/DX = 0.0 ! ! D29 D(2,5,6,10) 178.5115 -DE/DX = 0.0 ! ! D30 D(13,5,6,1) -179.8435 -DE/DX = 0.0 ! ! D31 D(13,5,6,10) -0.572 -DE/DX = 0.0 ! ! D32 D(2,5,13,14) -179.4581 -DE/DX = 0.0 ! ! D33 D(2,5,13,15) 1.1347 -DE/DX = 0.0 ! ! D34 D(6,5,13,14) -0.4293 -DE/DX = 0.0 ! ! D35 D(6,5,13,15) -179.8366 -DE/DX = 0.0 ! ! D36 D(1,6,10,11) -1.2375 -DE/DX = 0.0 ! ! D37 D(1,6,10,12) 178.8833 -DE/DX = 0.0 ! ! D38 D(5,6,10,11) 179.5293 -DE/DX = 0.0 ! ! D39 D(5,6,10,12) -0.3498 -DE/DX = 0.0 ! ! 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LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 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 Jan 25 21:35:15 2018.