Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1776. 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 13-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylyl ene endo - pm6 TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.20272 0.14913 -0.50323 C -0.99898 0.62645 -0.95895 C -0.73606 2.05376 -1.07022 C -1.69921 2.97469 -0.72295 H -0.19463 -1.35435 -1.40019 C 0.0053 -0.28811 -1.49568 C 0.49334 2.48099 -1.72229 C 1.40002 1.58648 -2.18628 C 1.14699 0.16742 -2.06595 H 0.66126 3.55479 -1.81184 H 2.32836 1.90182 -2.65662 H 1.90396 -0.51659 -2.44989 S -1.88798 0.92333 -2.75302 O -1.34648 2.27363 -2.64563 O -3.15531 0.43138 -2.31918 H -2.44062 -0.90556 -0.51496 H -2.83491 0.69498 0.1864 H -2.4891 2.77577 -0.00663 H -1.61443 4.02112 -0.99511 Add virtual bond connecting atoms O14 and C3 Dist= 3.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0813 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0831 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4556 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4605 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3771 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.4557 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.7038 calculate D2E/DX2 analytically ! ! R9 R(4,18) 1.0847 calculate D2E/DX2 analytically ! ! R10 R(4,19) 1.0846 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.089 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.3551 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.3555 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0905 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.4465 calculate D2E/DX2 analytically ! ! R16 R(8,11) 1.0874 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.4588 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.427 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 121.9034 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 123.2254 calculate D2E/DX2 analytically ! ! A3 A(16,1,17) 111.719 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.649 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.4791 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 117.499 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6741 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 118.3316 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 97.615 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 120.4879 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 84.0472 calculate D2E/DX2 analytically ! ! A12 A(7,3,14) 81.4033 calculate D2E/DX2 analytically ! ! A13 A(3,4,18) 123.587 calculate D2E/DX2 analytically ! ! A14 A(3,4,19) 121.8225 calculate D2E/DX2 analytically ! ! A15 A(18,4,19) 113.5515 calculate D2E/DX2 analytically ! ! A16 A(2,6,5) 117.0414 calculate D2E/DX2 analytically ! ! A17 A(2,6,9) 121.5673 calculate D2E/DX2 analytically ! ! A18 A(5,6,9) 121.381 calculate D2E/DX2 analytically ! ! A19 A(3,7,8) 121.6366 calculate D2E/DX2 analytically ! ! A20 A(3,7,10) 117.1168 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 121.2426 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 120.1265 calculate D2E/DX2 analytically ! ! A23 A(7,8,11) 121.851 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 118.0225 calculate D2E/DX2 analytically ! ! A25 A(6,9,8) 120.8108 calculate D2E/DX2 analytically ! ! A26 A(6,9,12) 121.4901 calculate D2E/DX2 analytically ! ! A27 A(8,9,12) 117.6991 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 128.7836 calculate D2E/DX2 analytically ! ! A29 A(3,14,13) 94.6812 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 173.5398 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,6) 0.7258 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -28.2035 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,6) 158.9824 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -0.2629 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,7) -172.1396 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) -87.8355 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,4) 172.7563 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,7) 0.8797 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,14) 85.1838 calculate D2E/DX2 analytically ! ! D11 D(1,2,6,5) -7.4473 calculate D2E/DX2 analytically ! ! D12 D(1,2,6,9) 173.7065 calculate D2E/DX2 analytically ! ! D13 D(3,2,6,5) 179.4477 calculate D2E/DX2 analytically ! ! D14 D(3,2,6,9) 0.6015 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,18) 25.9852 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,19) -166.4317 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,18) -162.3135 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,19) 5.2695 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,18) 121.3249 calculate D2E/DX2 analytically ! ! D20 D(14,3,4,19) -71.0921 calculate D2E/DX2 analytically ! ! D21 D(2,3,7,8) -1.8546 calculate D2E/DX2 analytically ! ! D22 D(2,3,7,10) 178.861 calculate D2E/DX2 analytically ! ! D23 D(4,3,7,8) -173.747 calculate D2E/DX2 analytically ! ! D24 D(4,3,7,10) 6.9687 calculate D2E/DX2 analytically ! ! D25 D(14,3,7,8) -95.9118 calculate D2E/DX2 analytically ! ! D26 D(14,3,7,10) 84.8039 calculate D2E/DX2 analytically ! ! D27 D(2,3,14,13) 7.2908 calculate D2E/DX2 analytically ! ! D28 D(4,3,14,13) -112.9438 calculate D2E/DX2 analytically ! ! D29 D(7,3,14,13) 124.938 calculate D2E/DX2 analytically ! ! D30 D(2,6,9,8) -1.1952 calculate D2E/DX2 analytically ! ! D31 D(2,6,9,12) 178.8765 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,8) -179.9914 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 0.0803 calculate D2E/DX2 analytically ! ! D34 D(3,7,8,9) 1.3168 calculate D2E/DX2 analytically ! ! D35 D(3,7,8,11) -178.7956 calculate D2E/DX2 analytically ! ! D36 D(10,7,8,9) -179.4283 calculate D2E/DX2 analytically ! ! D37 D(10,7,8,11) 0.4594 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,6) 0.2326 calculate D2E/DX2 analytically ! ! D39 D(7,8,9,12) -179.8364 calculate D2E/DX2 analytically ! ! D40 D(11,8,9,6) -179.6593 calculate D2E/DX2 analytically ! ! D41 D(11,8,9,12) 0.2716 calculate D2E/DX2 analytically ! ! D42 D(15,13,14,3) 85.6788 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.202720 0.149134 -0.503233 2 6 0 -0.998980 0.626449 -0.958950 3 6 0 -0.736059 2.053755 -1.070224 4 6 0 -1.699206 2.974691 -0.722954 5 1 0 -0.194628 -1.354347 -1.400191 6 6 0 0.005304 -0.288115 -1.495676 7 6 0 0.493342 2.480990 -1.722286 8 6 0 1.400023 1.586479 -2.186277 9 6 0 1.146992 0.167421 -2.065950 10 1 0 0.661261 3.554786 -1.811842 11 1 0 2.328358 1.901815 -2.656620 12 1 0 1.903956 -0.516590 -2.449891 13 16 0 -1.887980 0.923331 -2.753023 14 8 0 -1.346484 2.273629 -2.645625 15 8 0 -3.155309 0.431382 -2.319178 16 1 0 -2.440617 -0.905562 -0.514957 17 1 0 -2.834907 0.694979 0.186396 18 1 0 -2.489099 2.775772 -0.006634 19 1 0 -1.614427 4.021116 -0.995112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372770 0.000000 3 C 2.469849 1.455580 0.000000 4 C 2.878468 2.461758 1.377088 0.000000 5 H 2.664099 2.182940 3.466581 4.632815 0.000000 6 C 2.459980 1.460510 2.492987 3.761430 1.089009 7 C 3.767279 2.499806 1.455727 2.459608 3.909841 8 C 4.228280 2.860630 2.454948 3.697792 3.436466 9 C 3.696348 2.457916 2.845278 4.217256 2.135171 10 H 4.638244 3.472605 2.180733 2.663455 5.000159 11 H 5.314098 3.947128 3.454040 4.594714 4.306584 12 H 4.593196 3.457814 3.934442 5.306047 2.491538 13 S 2.400000 2.024144 2.331651 2.892213 3.144108 14 O 3.136314 2.383031 1.703776 2.076672 4.005008 15 O 2.069963 2.556957 3.169346 3.337153 3.577569 16 H 1.081257 2.150001 3.459971 3.955922 2.455507 17 H 1.083141 2.164981 2.798308 2.704408 3.699739 18 H 2.688466 2.783334 2.173863 1.084718 4.925899 19 H 3.947186 3.450195 2.155848 1.084556 5.574542 6 7 8 9 10 6 C 0.000000 7 C 2.820900 0.000000 8 C 2.436447 1.355547 0.000000 9 C 1.355056 2.428573 1.446454 0.000000 10 H 3.911282 1.090530 2.135463 3.431435 0.000000 11 H 3.397082 2.139090 1.087412 2.180055 2.495030 12 H 2.137196 3.391862 2.178610 1.090081 4.304358 13 S 2.575471 3.026453 3.401754 3.202269 3.782725 14 O 3.116448 2.068940 2.868184 3.315050 2.523410 15 O 3.344444 4.227272 4.701379 4.317823 4.957746 16 H 2.706581 4.640527 4.873817 4.053124 5.585540 17 H 3.444218 4.232038 4.935482 4.605095 4.939093 18 H 4.222167 3.453305 4.614166 4.925996 3.713544 19 H 4.630720 2.709882 4.053793 4.860359 2.462370 11 12 13 14 15 11 H 0.000000 12 H 2.464049 0.000000 13 S 4.329461 4.067437 0.000000 14 O 3.693620 4.288239 1.458786 0.000000 15 O 5.687411 5.148971 1.427010 2.602362 0.000000 16 H 5.933903 4.771853 2.942652 3.980469 2.356570 17 H 6.016519 5.556503 3.096611 3.567616 2.539694 18 H 5.567236 6.009000 3.366829 2.919245 3.359741 19 H 4.774683 5.923359 3.572304 2.418615 4.124762 16 17 18 19 16 H 0.000000 17 H 1.791394 0.000000 18 H 3.716579 2.118146 0.000000 19 H 5.018495 3.734799 1.814668 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 -1.422388 -0.749097 1.288455 2 6 0 -0.141070 -0.476444 0.878111 3 6 0 0.316531 0.887742 0.658317 4 6 0 -0.533328 1.953728 0.852699 5 1 0 0.415351 -2.577395 0.674071 6 6 0 0.761397 -1.559977 0.497849 7 6 0 1.627995 1.088434 0.059211 8 6 0 2.432342 0.044292 -0.257490 9 6 0 1.985100 -1.312129 -0.028742 10 1 0 1.943037 2.117987 -0.114062 11 1 0 3.420384 0.190819 -0.687338 12 1 0 2.664831 -2.121546 -0.295362 13 16 0 -0.876089 -0.245854 -0.993716 14 8 0 -0.165968 1.028197 -0.969663 15 8 0 -2.220997 -0.526973 -0.608288 16 1 0 -1.798190 -1.760796 1.354450 17 1 0 -2.015012 -0.061998 1.879967 18 1 0 -1.383190 1.928542 1.526282 19 1 0 -0.293538 2.948977 0.494588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7351703 1.1734328 0.9979096 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 361.7349370127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.155072624171 A.U. after 24 cycles NFock= 23 Conv=0.48D-08 -V/T= 1.0044 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=1.47D-02 Max=1.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=6.19D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.99D-03 Max=2.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=6.07D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=2.00D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.64D-05 Max=8.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.00D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 56 RMS=3.62D-07 Max=2.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 32 RMS=7.99D-08 Max=8.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 13 RMS=2.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.76D-09 Max=4.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 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 -- -1.23846 -1.12244 -1.08077 -1.01839 -0.99524 Alpha occ. eigenvalues -- -0.90205 -0.84730 -0.79615 -0.74444 -0.71032 Alpha occ. eigenvalues -- -0.64667 -0.62678 -0.60165 -0.59104 -0.55709 Alpha occ. eigenvalues -- -0.53834 -0.53119 -0.51934 -0.50457 -0.49043 Alpha occ. eigenvalues -- -0.48001 -0.45660 -0.44668 -0.43734 -0.42137 Alpha occ. eigenvalues -- -0.38550 -0.35247 -0.31650 -0.28553 Alpha virt. eigenvalues -- -0.04709 -0.01475 0.01792 0.03133 0.05705 Alpha virt. eigenvalues -- 0.09162 0.09324 0.13190 0.13853 0.15597 Alpha virt. eigenvalues -- 0.16846 0.17246 0.18708 0.19516 0.19765 Alpha virt. eigenvalues -- 0.19978 0.20532 0.21286 0.22271 0.22528 Alpha virt. eigenvalues -- 0.22790 0.24302 0.26004 0.27668 0.28816 Alpha virt. eigenvalues -- 0.29386 0.29962 0.32917 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.007290 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.312422 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.786078 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.501160 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853003 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.160113 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 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 C 4.070701 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.233178 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.112083 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.843637 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.845848 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855415 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 S 4.817412 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.527013 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.705105 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.851273 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.842219 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845522 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.830526 Mulliken charges: 1 1 C -0.007290 2 C -0.312422 3 C 0.213922 4 C -0.501160 5 H 0.146997 6 C -0.160113 7 C -0.070701 8 C -0.233178 9 C -0.112083 10 H 0.156363 11 H 0.154152 12 H 0.144585 13 S 1.182588 14 O -0.527013 15 O -0.705105 16 H 0.148727 17 H 0.157781 18 H 0.154478 19 H 0.169474 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.299217 2 C -0.312422 3 C 0.213922 4 C -0.177209 6 C -0.013116 7 C 0.085662 8 C -0.079026 9 C 0.032502 13 S 1.182588 14 O -0.527013 15 O -0.705105 APT charges: 1 1 C -0.007290 2 C -0.312422 3 C 0.213922 4 C -0.501160 5 H 0.146997 6 C -0.160113 7 C -0.070701 8 C -0.233178 9 C -0.112083 10 H 0.156363 11 H 0.154152 12 H 0.144585 13 S 1.182588 14 O -0.527013 15 O -0.705105 16 H 0.148727 17 H 0.157781 18 H 0.154478 19 H 0.169474 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.299217 2 C -0.312422 3 C 0.213922 4 C -0.177209 6 C -0.013116 7 C 0.085662 8 C -0.079026 9 C 0.032502 13 S 1.182588 14 O -0.527013 15 O -0.705105 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1354 Y= -1.6658 Z= 0.1205 Tot= 2.0196 N-N= 3.617349370127D+02 E-N=-6.510020422055D+02 KE=-3.486837397265D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 116.659 11.384 101.536 -21.815 4.328 49.405 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 0.025861289 -0.016186457 0.052678888 2 6 0.013588437 -0.042674059 0.056263471 3 6 0.005483857 0.054585907 0.071219694 4 6 0.009970644 0.015139782 0.056060127 5 1 0.000491969 -0.000523993 0.000675685 6 6 0.012969887 -0.009800258 -0.002045207 7 6 0.046347269 0.005945004 0.003652553 8 6 0.003370604 0.004192671 0.000746571 9 6 -0.000189540 -0.004527729 0.001503301 10 1 -0.000565381 0.001057360 -0.000189513 11 1 -0.000429214 -0.000131057 -0.000320572 12 1 -0.000183069 0.000254883 0.000324922 13 16 -0.023385362 -0.014282027 -0.099204314 14 8 -0.033751110 0.013830231 -0.102935905 15 8 -0.047801305 -0.005550960 -0.018377159 16 1 -0.002708676 -0.004214393 -0.002700292 17 1 -0.007885987 0.006810674 -0.009129998 18 1 0.000083419 0.000545480 -0.009646859 19 1 -0.001267729 -0.004471058 0.001424607 ------------------------------------------------------------------- Cartesian Forces: Max 0.102935905 RMS 0.029159060 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.409215867 RMS 0.054959127 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.37221 -0.05658 -0.00643 0.00307 0.00964 Eigenvalues --- 0.01011 0.01116 0.01405 0.01924 0.02069 Eigenvalues --- 0.02307 0.02514 0.02682 0.02764 0.03109 Eigenvalues --- 0.05138 0.08328 0.08860 0.09891 0.10266 Eigenvalues --- 0.10547 0.10834 0.10947 0.11093 0.11301 Eigenvalues --- 0.11631 0.12363 0.14971 0.15162 0.16013 Eigenvalues --- 0.18554 0.20886 0.26226 0.26401 0.26523 Eigenvalues --- 0.26581 0.27413 0.27652 0.27855 0.28100 Eigenvalues --- 0.32642 0.40027 0.41261 0.42685 0.46345 Eigenvalues --- 0.51341 0.62029 0.63518 0.68608 0.72286 Eigenvalues --- 1.52989 Eigenvectors required to have negative eigenvalues: D42 R19 A29 A28 R1 1 -0.54023 0.43739 -0.40679 -0.30237 0.29634 D7 D10 A12 A9 D19 1 0.18353 0.16700 0.15735 -0.09522 -0.09421 RFO step: Lambda0=1.030056567D-01 Lambda=-1.89499141D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.341 Iteration 1 RMS(Cart)= 0.12084607 RMS(Int)= 0.01212079 Iteration 2 RMS(Cart)= 0.02495865 RMS(Int)= 0.00066431 Iteration 3 RMS(Cart)= 0.00081838 RMS(Int)= 0.00018715 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00018715 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59416 0.00490 0.00000 0.02758 0.02758 2.62174 R2 2.04328 0.00474 0.00000 0.00215 0.00215 2.04543 R3 2.04684 0.00222 0.00000 0.00750 0.00750 2.05434 R4 2.75065 0.06229 0.00000 0.02787 0.02792 2.77857 R5 2.75996 0.01618 0.00000 -0.00093 -0.00095 2.75902 R6 2.60232 0.01342 0.00000 -0.01719 -0.01719 2.58513 R7 2.75093 0.03775 0.00000 0.01101 0.01106 2.76199 R8 3.21967 0.24072 0.00000 0.18153 0.18153 3.40121 R9 2.04982 -0.00653 0.00000 -0.00109 -0.00109 2.04873 R10 2.04951 -0.00477 0.00000 -0.00028 -0.00028 2.04923 R11 2.05793 0.00048 0.00000 -0.00086 -0.00086 2.05707 R12 2.56068 0.00249 0.00000 -0.00805 -0.00811 2.55258 R13 2.56161 0.00133 0.00000 -0.00715 -0.00714 2.55447 R14 2.06080 0.00097 0.00000 0.00125 0.00125 2.06205 R15 2.73340 0.00713 0.00000 0.00330 0.00325 2.73665 R16 2.05491 -0.00027 0.00000 0.00039 0.00039 2.05530 R17 2.05995 -0.00040 0.00000 -0.00178 -0.00178 2.05817 R18 2.75671 0.05344 0.00000 -0.01212 -0.01212 2.74458 R19 2.69666 0.03878 0.00000 0.07432 0.07432 2.77098 A1 2.12762 0.00185 0.00000 -0.00040 -0.00040 2.12721 A2 2.15069 0.00152 0.00000 -0.00697 -0.00697 2.14372 A3 1.94986 0.00084 0.00000 0.00707 0.00707 1.95693 A4 2.12318 0.01603 0.00000 0.02533 0.02523 2.14841 A5 2.10276 -0.00634 0.00000 -0.03655 -0.03679 2.06597 A6 2.05074 -0.00863 0.00000 0.01451 0.01443 2.06517 A7 2.10616 0.01825 0.00000 0.04746 0.04729 2.15345 A8 2.06528 -0.01091 0.00000 -0.03522 -0.03510 2.03018 A9 1.70370 0.08410 0.00000 -0.01440 -0.01378 1.68993 A10 2.10291 -0.00184 0.00000 -0.01273 -0.01267 2.09024 A11 1.46690 -0.00706 0.00000 -0.01509 -0.01462 1.45228 A12 1.42076 -0.03786 0.00000 0.02305 0.02303 1.44379 A13 2.15700 0.00208 0.00000 0.00101 0.00094 2.15794 A14 2.12620 0.00028 0.00000 0.00213 0.00206 2.12827 A15 1.98185 -0.00161 0.00000 0.00063 0.00056 1.98241 A16 2.04276 -0.00222 0.00000 -0.00251 -0.00247 2.04028 A17 2.12175 0.00519 0.00000 0.00535 0.00527 2.12702 A18 2.11850 -0.00299 0.00000 -0.00276 -0.00272 2.11578 A19 2.12296 0.00127 0.00000 0.02127 0.02133 2.14429 A20 2.04407 -0.00105 0.00000 -0.01244 -0.01247 2.03161 A21 2.11608 -0.00023 0.00000 -0.00882 -0.00884 2.10724 A22 2.09660 0.00541 0.00000 0.00230 0.00226 2.09886 A23 2.12670 -0.00265 0.00000 -0.00070 -0.00068 2.12602 A24 2.05988 -0.00274 0.00000 -0.00160 -0.00158 2.05830 A25 2.10855 0.00846 0.00000 -0.00813 -0.00826 2.10029 A26 2.12040 -0.00422 0.00000 0.00561 0.00567 2.12607 A27 2.05424 -0.00423 0.00000 0.00253 0.00259 2.05683 A28 2.24770 -0.00019 0.00000 -0.19784 -0.19784 2.04985 A29 1.65250 0.40922 0.00000 -0.04132 -0.04132 1.61118 D1 3.02884 0.00217 0.00000 0.00053 0.00035 3.02920 D2 0.01267 -0.00733 0.00000 -0.03206 -0.03189 -0.01922 D3 -0.49224 0.01634 0.00000 0.00098 0.00081 -0.49144 D4 2.77477 0.00683 0.00000 -0.03161 -0.03143 2.74333 D5 -0.00459 0.01274 0.00000 -0.01799 -0.01867 -0.02326 D6 -3.00440 -0.03090 0.00000 -0.01286 -0.01346 -3.01787 D7 -1.53302 -0.03045 0.00000 0.00294 0.00274 -1.53028 D8 3.01517 0.02207 0.00000 0.01010 0.01003 3.02519 D9 0.01535 -0.02157 0.00000 0.01524 0.01524 0.03059 D10 1.48674 -0.02112 0.00000 0.03104 0.03144 1.51817 D11 -0.12998 0.01168 0.00000 0.01837 0.01784 -0.11214 D12 3.03175 0.01243 0.00000 0.01374 0.01309 3.04484 D13 3.13195 0.00082 0.00000 -0.01387 -0.01383 3.11812 D14 0.01050 0.00157 0.00000 -0.01849 -0.01859 -0.00809 D15 0.45353 -0.04959 0.00000 -0.01966 -0.01954 0.43399 D16 -2.90478 -0.04536 0.00000 0.00264 0.00276 -2.90202 D17 -2.83291 -0.00569 0.00000 -0.02659 -0.02651 -2.85941 D18 0.09197 -0.00147 0.00000 -0.00429 -0.00420 0.08777 D19 2.11752 0.04324 0.00000 -0.04760 -0.04782 2.06970 D20 -1.24079 0.04747 0.00000 -0.02531 -0.02551 -1.26630 D21 -0.03237 0.03057 0.00000 -0.00407 -0.00414 -0.03650 D22 3.12171 0.03109 0.00000 -0.00597 -0.00592 3.11579 D23 -3.03246 -0.01469 0.00000 -0.00403 -0.00429 -3.03675 D24 0.12163 -0.01417 0.00000 -0.00592 -0.00608 0.11555 D25 -1.67398 -0.04663 0.00000 -0.00383 -0.00389 -1.67786 D26 1.48011 -0.04611 0.00000 -0.00573 -0.00567 1.47443 D27 0.12725 0.02540 0.00000 0.15774 0.15780 0.28505 D28 -1.97124 0.01123 0.00000 0.11062 0.11050 -1.86074 D29 2.18058 0.00316 0.00000 0.12513 0.12519 2.30577 D30 -0.02086 0.01078 0.00000 0.00944 0.00926 -0.01160 D31 3.12198 0.00107 0.00000 0.00627 0.00626 3.12825 D32 -3.14144 0.01155 0.00000 0.00461 0.00429 -3.13715 D33 0.00140 0.00184 0.00000 0.00144 0.00130 0.00270 D34 0.02298 -0.01833 0.00000 -0.00492 -0.00482 0.01816 D35 -3.12057 -0.00785 0.00000 -0.00350 -0.00342 -3.12400 D36 -3.13161 -0.01887 0.00000 -0.00296 -0.00297 -3.13459 D37 0.00802 -0.00840 0.00000 -0.00154 -0.00158 0.00644 D38 0.00406 -0.00261 0.00000 0.00288 0.00296 0.00702 D39 -3.13874 0.00674 0.00000 0.00594 0.00585 -3.13289 D40 -3.13565 -0.01269 0.00000 0.00151 0.00162 -3.13403 D41 0.00474 -0.00334 0.00000 0.00457 0.00450 0.00924 D42 1.49538 0.07128 0.00000 -0.01466 -0.01466 1.48072 Item Value Threshold Converged? Maximum Force 0.409216 0.000450 NO RMS Force 0.054959 0.000300 NO Maximum Displacement 0.885546 0.001800 NO RMS Displacement 0.139577 0.001200 NO Predicted change in Energy=-3.234755D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.166125 0.041428 -0.537405 2 6 0 -0.973635 0.593564 -0.982266 3 6 0 -0.749480 2.043007 -1.086241 4 6 0 -1.702038 2.975871 -0.779967 5 1 0 -0.114721 -1.373319 -1.367385 6 6 0 0.065397 -0.305307 -1.476301 7 6 0 0.498389 2.461859 -1.721540 8 6 0 1.429705 1.584643 -2.157911 9 6 0 1.207662 0.159559 -2.027388 10 1 0 0.654708 3.537121 -1.821895 11 1 0 2.359969 1.915654 -2.613932 12 1 0 1.987507 -0.511656 -2.384504 13 16 0 -2.064788 0.951266 -2.710421 14 8 0 -1.397674 2.240634 -2.753638 15 8 0 -3.397740 0.899993 -2.101524 16 1 0 -2.347469 -1.025317 -0.564679 17 1 0 -2.829129 0.551811 0.156670 18 1 0 -2.523275 2.793519 -0.096099 19 1 0 -1.598448 4.016789 -1.065801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387367 0.000000 3 C 2.512852 1.470354 0.000000 4 C 2.980801 2.499377 1.367993 0.000000 5 H 2.626525 2.180522 3.486150 4.666914 0.000000 6 C 2.445699 1.460009 2.516098 3.791416 1.088556 7 C 3.789498 2.490764 1.461581 2.447988 3.899989 8 C 4.235275 2.853143 2.471321 3.693516 3.429246 9 C 3.690047 2.457377 2.874638 4.237220 2.129323 10 H 4.671925 3.467133 2.178373 2.637208 4.991094 11 H 5.320735 3.939947 3.466805 4.581200 4.300618 12 H 4.579338 3.457766 3.962687 5.324483 2.489249 13 S 2.357981 2.074870 2.357943 2.820863 3.318162 14 O 3.215388 2.455689 1.799840 2.128048 4.077784 15 O 2.168058 2.687549 3.057868 2.988510 4.060187 16 H 1.082393 2.163925 3.498601 4.058626 2.398041 17 H 1.087108 2.177561 2.844895 2.832612 3.660174 18 H 2.810038 2.833104 2.165640 1.084139 4.977935 19 H 4.050303 3.480781 2.148716 1.084408 5.598719 6 7 8 9 10 6 C 0.000000 7 C 2.811553 0.000000 8 C 2.428547 1.351769 0.000000 9 C 1.350766 2.428415 1.448173 0.000000 10 H 3.902688 1.091190 2.127369 3.428690 0.000000 11 H 3.389976 2.135460 1.087619 2.180760 2.482820 12 H 2.135865 3.390985 2.181044 1.089136 4.299474 13 S 2.764003 3.135227 3.594150 3.435442 3.856395 14 O 3.202184 2.170074 2.962987 3.412638 2.600249 15 O 3.719807 4.214692 4.876079 4.665133 4.843033 16 H 2.677945 4.647325 4.859766 4.022736 5.604418 17 H 3.432131 4.271805 4.955976 4.606479 4.996390 18 H 4.267189 3.447101 4.619362 4.958580 3.692004 19 H 4.649452 2.691566 4.034570 4.865915 2.424556 11 12 13 14 15 11 H 0.000000 12 H 2.466414 0.000000 13 S 4.529661 4.320584 0.000000 14 O 3.774257 4.378448 1.452370 0.000000 15 O 5.869015 5.574379 1.466338 2.494561 0.000000 16 H 5.916817 4.729442 2.931041 4.044761 2.678018 17 H 6.038463 5.548739 2.993993 3.656648 2.354568 18 H 5.563830 6.042195 3.230911 2.938566 2.893416 19 H 4.741366 5.924935 3.509940 2.458420 3.744942 16 17 18 19 16 H 0.000000 17 H 1.799910 0.000000 18 H 3.851491 2.276552 0.000000 19 H 5.122010 3.874930 1.814392 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 -1.205011 -1.225544 1.134295 2 6 0 0.011145 -0.669283 0.765070 3 6 0 0.257836 0.780082 0.744466 4 6 0 -0.694039 1.710219 1.060985 5 1 0 0.859299 -2.626592 0.313124 6 6 0 1.057288 -1.557218 0.266287 7 6 0 1.535148 1.212100 0.180506 8 6 0 2.471665 0.344460 -0.263809 9 6 0 2.226347 -1.081962 -0.215377 10 1 0 1.709114 2.288633 0.141660 11 1 0 3.423424 0.684366 -0.665720 12 1 0 3.011031 -1.745668 -0.575910 13 16 0 -1.006066 -0.208065 -0.983542 14 8 0 -0.321261 1.071785 -0.934517 15 8 0 -2.362623 -0.270415 -0.430359 16 1 0 -1.398817 -2.286715 1.045242 17 1 0 -1.888358 -0.741300 1.827368 18 1 0 -1.543975 1.505566 1.702143 19 1 0 -0.565858 2.762664 0.833231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7922757 1.1068342 0.9434683 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 358.9853762838 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995850 -0.074297 -0.023538 -0.047000 Ang= -10.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.124419785872 A.U. after 19 cycles NFock= 18 Conv=0.61D-08 -V/T= 1.0036 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 0.040564152 -0.007600288 0.042908599 2 6 -0.004022518 -0.037534406 0.047291633 3 6 0.016211950 0.033631042 0.059649373 4 6 0.010949727 0.010951358 0.049775711 5 1 0.000408017 -0.000626898 0.000665955 6 6 0.008071934 -0.007201956 -0.002968574 7 6 0.031195949 0.007015103 0.003310526 8 6 0.003517035 0.002360299 0.000213990 9 6 0.000982880 -0.002160501 0.000710719 10 1 -0.000608994 0.001198151 -0.000414438 11 1 -0.000324013 -0.000130882 -0.000237300 12 1 0.000219695 0.000028683 0.000176766 13 16 -0.058809979 -0.012654404 -0.067155529 14 8 -0.020197940 0.011650041 -0.090011514 15 8 -0.016268461 0.000989891 -0.023030434 16 1 -0.002471465 -0.001009887 -0.003380622 17 1 -0.006516446 0.004848463 -0.009466478 18 1 -0.002000503 -0.000877981 -0.009160173 19 1 -0.000901019 -0.002875826 0.001121793 ------------------------------------------------------------------- Cartesian Forces: Max 0.090011514 RMS 0.024389162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.331476573 RMS 0.044951937 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.30133 -0.05064 0.00153 0.00619 0.00968 Eigenvalues --- 0.01023 0.01103 0.01463 0.01926 0.02124 Eigenvalues --- 0.02335 0.02535 0.02680 0.02763 0.03113 Eigenvalues --- 0.05236 0.08118 0.08530 0.09872 0.10351 Eigenvalues --- 0.10586 0.10836 0.10948 0.11234 0.11312 Eigenvalues --- 0.11717 0.12364 0.14985 0.15181 0.16013 Eigenvalues --- 0.18534 0.20917 0.26222 0.26401 0.26525 Eigenvalues --- 0.26579 0.27412 0.27657 0.27852 0.28100 Eigenvalues --- 0.31874 0.40031 0.41239 0.42750 0.46323 Eigenvalues --- 0.51052 0.61785 0.63513 0.68572 0.72256 Eigenvalues --- 1.50616 Eigenvectors required to have negative eigenvalues: D42 R19 A29 R1 D7 1 -0.59648 0.42065 -0.33579 0.29203 0.21691 D10 A12 A28 D27 D2 1 0.17259 0.16115 -0.15431 -0.12473 0.12052 RFO step: Lambda0=1.111681944D-01 Lambda=-1.41406362D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.671 Iteration 1 RMS(Cart)= 0.10346651 RMS(Int)= 0.02783165 Iteration 2 RMS(Cart)= 0.07515315 RMS(Int)= 0.00468012 Iteration 3 RMS(Cart)= 0.00606175 RMS(Int)= 0.00029631 Iteration 4 RMS(Cart)= 0.00002134 RMS(Int)= 0.00029624 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62174 -0.01600 0.00000 0.03481 0.03481 2.65655 R2 2.04543 0.00149 0.00000 0.01961 0.01961 2.06504 R3 2.05434 0.00021 0.00000 0.00462 0.00462 2.05896 R4 2.77857 0.04634 0.00000 -0.01927 -0.01912 2.75945 R5 2.75902 0.01273 0.00000 -0.00631 -0.00630 2.75272 R6 2.58513 0.00865 0.00000 -0.00986 -0.00986 2.57527 R7 2.76199 0.02764 0.00000 0.00395 0.00407 2.76606 R8 3.40121 0.20125 0.00000 0.22731 0.22731 3.62852 R9 2.04873 -0.00412 0.00000 -0.01019 -0.01019 2.03854 R10 2.04923 -0.00314 0.00000 -0.00355 -0.00355 2.04569 R11 2.05707 0.00061 0.00000 0.00151 0.00151 2.05859 R12 2.55258 0.00294 0.00000 -0.00105 -0.00118 2.55140 R13 2.55447 0.00172 0.00000 -0.00984 -0.00986 2.54461 R14 2.06205 0.00113 0.00000 -0.00415 -0.00415 2.05790 R15 2.73665 0.00398 0.00000 0.01503 0.01488 2.75153 R16 2.05530 -0.00022 0.00000 0.00105 0.00105 2.05635 R17 2.05817 0.00008 0.00000 -0.00492 -0.00492 2.05325 R18 2.74458 0.04216 0.00000 -0.01627 -0.01627 2.72831 R19 2.77098 0.00519 0.00000 0.09851 0.09851 2.86949 A1 2.12721 0.00202 0.00000 -0.01990 -0.02002 2.10720 A2 2.14372 0.00173 0.00000 -0.00845 -0.00856 2.13515 A3 1.95693 0.00048 0.00000 0.02102 0.02090 1.97783 A4 2.14841 0.01414 0.00000 -0.01957 -0.01991 2.12850 A5 2.06597 -0.00684 0.00000 0.00705 0.00662 2.07259 A6 2.06517 -0.00663 0.00000 0.00948 0.00960 2.07478 A7 2.15345 0.01697 0.00000 -0.01170 -0.01237 2.14108 A8 2.03018 -0.00877 0.00000 0.00397 0.00345 2.03363 A9 1.68993 0.06717 0.00000 0.00122 0.00068 1.69061 A10 2.09024 -0.00370 0.00000 0.01251 0.01309 2.10332 A11 1.45228 -0.00493 0.00000 -0.06766 -0.06801 1.38427 A12 1.44379 -0.03255 0.00000 0.10638 0.10621 1.55000 A13 2.15794 0.00147 0.00000 0.00727 0.00725 2.16519 A14 2.12827 0.00035 0.00000 -0.00095 -0.00098 2.12729 A15 1.98241 -0.00107 0.00000 -0.00416 -0.00419 1.97821 A16 2.04028 -0.00192 0.00000 0.00259 0.00249 2.04277 A17 2.12702 0.00442 0.00000 -0.00661 -0.00663 2.12039 A18 2.11578 -0.00251 0.00000 0.00433 0.00423 2.12000 A19 2.14429 0.00257 0.00000 -0.00875 -0.00851 2.13578 A20 2.03161 -0.00173 0.00000 0.00110 0.00094 2.03255 A21 2.10724 -0.00084 0.00000 0.00753 0.00737 2.11461 A22 2.09886 0.00340 0.00000 0.00503 0.00499 2.10385 A23 2.12602 -0.00164 0.00000 0.00259 0.00255 2.12857 A24 2.05830 -0.00176 0.00000 -0.00762 -0.00766 2.05065 A25 2.10029 0.00571 0.00000 -0.00339 -0.00350 2.09678 A26 2.12607 -0.00276 0.00000 0.00451 0.00457 2.13064 A27 2.05683 -0.00296 0.00000 -0.00112 -0.00106 2.05576 A28 2.04985 0.01098 0.00000 0.03046 0.03046 2.08032 A29 1.61118 0.33148 0.00000 0.04995 0.04995 1.66114 D1 3.02920 0.00066 0.00000 0.04007 0.04017 3.06937 D2 -0.01922 -0.00741 0.00000 0.07841 0.07827 0.05905 D3 -0.49144 0.01472 0.00000 0.02014 0.02028 -0.47116 D4 2.74333 0.00665 0.00000 0.05847 0.05837 2.80171 D5 -0.02326 0.00983 0.00000 0.09947 0.09924 0.07598 D6 -3.01787 -0.02499 0.00000 0.06091 0.06077 -2.95710 D7 -1.53028 -0.02942 0.00000 0.18079 0.18066 -1.34963 D8 3.02519 0.01788 0.00000 0.06103 0.06095 3.08614 D9 0.03059 -0.01694 0.00000 0.02247 0.02247 0.05306 D10 1.51817 -0.02136 0.00000 0.14236 0.14236 1.66054 D11 -0.11214 0.00946 0.00000 -0.04213 -0.04248 -0.15462 D12 3.04484 0.01034 0.00000 -0.06414 -0.06452 2.98031 D13 3.11812 0.00065 0.00000 -0.00407 -0.00397 3.11415 D14 -0.00809 0.00153 0.00000 -0.02608 -0.02602 -0.03411 D15 0.43399 -0.04206 0.00000 -0.00461 -0.00474 0.42925 D16 -2.90202 -0.03719 0.00000 0.00920 0.00907 -2.89294 D17 -2.85941 -0.00642 0.00000 0.03444 0.03434 -2.82507 D18 0.08777 -0.00155 0.00000 0.04825 0.04815 0.13592 D19 2.06970 0.03403 0.00000 -0.04641 -0.04619 2.02351 D20 -1.26630 0.03890 0.00000 -0.03260 -0.03237 -1.29868 D21 -0.03650 0.02379 0.00000 -0.00289 -0.00277 -0.03927 D22 3.11579 0.02407 0.00000 0.00990 0.01005 3.12584 D23 -3.03675 -0.01157 0.00000 -0.03783 -0.03810 -3.07485 D24 0.11555 -0.01129 0.00000 -0.02504 -0.02528 0.09027 D25 -1.67786 -0.03638 0.00000 -0.05567 -0.05575 -1.73361 D26 1.47443 -0.03609 0.00000 -0.04288 -0.04294 1.43150 D27 0.28505 0.02916 0.00000 -0.32484 -0.32539 -0.04034 D28 -1.86074 0.01667 0.00000 -0.30852 -0.30976 -2.17050 D29 2.30577 0.01233 0.00000 -0.31335 -0.31157 1.99420 D30 -0.01160 0.00852 0.00000 0.00924 0.00917 -0.00243 D31 3.12825 0.00065 0.00000 0.01119 0.01118 3.13943 D32 -3.13715 0.00944 0.00000 -0.01369 -0.01383 3.13220 D33 0.00270 0.00157 0.00000 -0.01173 -0.01182 -0.00912 D34 0.01816 -0.01442 0.00000 -0.01426 -0.01427 0.00388 D35 -3.12400 -0.00625 0.00000 0.00286 0.00290 -3.12110 D36 -3.13459 -0.01471 0.00000 -0.02763 -0.02773 3.12087 D37 0.00644 -0.00654 0.00000 -0.01051 -0.01055 -0.00411 D38 0.00702 -0.00225 0.00000 0.01122 0.01121 0.01823 D39 -3.13289 0.00531 0.00000 0.00934 0.00927 -3.12362 D40 -3.13403 -0.01011 0.00000 -0.00525 -0.00522 -3.13925 D41 0.00924 -0.00254 0.00000 -0.00713 -0.00716 0.00209 D42 1.48072 0.06750 0.00000 -0.15399 -0.15399 1.32672 Item Value Threshold Converged? Maximum Force 0.331477 0.000450 NO RMS Force 0.044952 0.000300 NO Maximum Displacement 1.030160 0.001800 NO RMS Displacement 0.155211 0.001200 NO Predicted change in Energy=-2.374025D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.223823 0.123323 -0.566959 2 6 0 -0.978275 0.635582 -0.969992 3 6 0 -0.728759 2.070850 -1.070226 4 6 0 -1.649196 3.005223 -0.700236 5 1 0 -0.168924 -1.354126 -1.340847 6 6 0 0.036670 -0.290364 -1.454163 7 6 0 0.517449 2.473454 -1.723984 8 6 0 1.417983 1.578510 -2.172659 9 6 0 1.178102 0.149942 -2.025255 10 1 0 0.695330 3.544230 -1.811760 11 1 0 2.351030 1.885532 -2.640931 12 1 0 1.942275 -0.532052 -2.387852 13 16 0 -1.987244 0.958049 -2.927489 14 8 0 -1.644560 2.347291 -2.735095 15 8 0 -3.118877 0.354856 -2.114282 16 1 0 -2.410056 -0.953454 -0.563189 17 1 0 -2.901845 0.680600 0.078686 18 1 0 -2.435496 2.827850 0.016676 19 1 0 -1.552969 4.045822 -0.982670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405786 0.000000 3 C 2.506263 1.460239 0.000000 4 C 2.941650 2.477520 1.362773 0.000000 5 H 2.646577 2.179798 3.480964 4.648173 0.000000 6 C 2.463351 1.456678 2.511697 3.777757 1.089357 7 C 3.791622 2.486658 1.463737 2.454626 3.907464 8 C 4.237758 2.842107 2.462978 3.689326 3.436647 9 C 3.701410 2.449365 2.870207 4.231066 2.131928 10 H 4.666218 3.459734 2.179163 2.650059 4.996257 11 H 5.323159 3.929209 3.462161 4.584955 4.305319 12 H 4.593641 3.450117 3.955459 5.315922 2.495834 13 S 2.514923 2.225713 2.504303 3.043987 3.342136 14 O 3.159492 2.547444 1.920129 2.138585 4.221601 15 O 1.802480 2.443437 3.122075 3.344239 3.495861 16 H 1.092770 2.177273 3.497178 4.033462 2.405818 17 H 1.089554 2.191318 2.824021 2.753130 3.691076 18 H 2.774869 2.811236 2.160407 1.078746 4.946629 19 H 4.001107 3.458349 2.141846 1.082532 5.585993 6 7 8 9 10 6 C 0.000000 7 C 2.818270 0.000000 8 C 2.432479 1.346550 0.000000 9 C 1.350142 2.434324 1.456048 0.000000 10 H 3.907150 1.088994 2.125213 3.435090 0.000000 11 H 3.391049 2.132713 1.088172 2.183367 2.485990 12 H 2.135771 3.391742 2.185329 1.086532 4.301492 13 S 2.797401 3.165180 3.542642 3.389171 3.889652 14 O 3.380022 2.390093 3.207262 3.646866 2.785731 15 O 3.287787 4.226542 4.699345 4.302783 4.981145 16 H 2.687003 4.654184 4.863652 4.028647 5.606381 17 H 3.453587 4.260929 4.953354 4.621054 4.971301 18 H 4.242432 3.446067 4.604709 4.939511 3.695734 19 H 4.642389 2.703427 4.041072 4.870690 2.448231 11 12 13 14 15 11 H 0.000000 12 H 2.464923 0.000000 13 S 4.445556 4.237066 0.000000 14 O 4.023286 4.612654 1.443760 0.000000 15 O 5.704403 5.145552 1.518467 2.555155 0.000000 16 H 5.919864 4.738117 3.069613 4.024683 2.149416 17 H 6.036628 5.569545 3.154451 3.503710 2.227627 18 H 5.555329 6.019599 3.516418 2.903233 3.335220 19 H 4.760031 5.928592 3.674951 2.442210 4.166035 16 17 18 19 16 H 0.000000 17 H 1.823182 0.000000 18 H 3.825591 2.198183 0.000000 19 H 5.089531 3.777653 1.805825 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 -1.341805 -0.886445 1.261333 2 6 0 -0.041967 -0.527714 0.863879 3 6 0 0.361913 0.867126 0.710254 4 6 0 -0.458781 1.909347 1.022324 5 1 0 0.554937 -2.606463 0.591798 6 6 0 0.875460 -1.576543 0.439386 7 6 0 1.654754 1.106097 0.066842 8 6 0 2.461195 0.101789 -0.325860 9 6 0 2.066835 -1.285398 -0.125189 10 1 0 1.948061 2.147036 -0.060925 11 1 0 3.429407 0.287170 -0.786639 12 1 0 2.759183 -2.059930 -0.443476 13 16 0 -0.978091 -0.183814 -1.125896 14 8 0 -0.491356 1.167931 -0.983364 15 8 0 -2.181210 -0.627417 -0.312592 16 1 0 -1.642676 -1.936060 1.305253 17 1 0 -1.966570 -0.232840 1.869278 18 1 0 -1.271282 1.847779 1.729251 19 1 0 -0.246682 2.920661 0.699628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6403273 1.1181473 0.9612669 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 357.6885044379 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998425 0.046255 -0.004563 0.031405 Ang= 6.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.922465655432E-01 A.U. after 23 cycles NFock= 22 Conv=0.48D-08 -V/T= 1.0027 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 -0.029140155 -0.007192974 -0.008673616 2 6 0.020369240 -0.009819797 -0.007874256 3 6 0.019253178 0.009795092 0.044307942 4 6 0.010166632 0.010650472 0.031736678 5 1 0.000831777 -0.000303405 0.000916998 6 6 -0.000194998 0.000171249 0.008202266 7 6 0.015323996 0.006545039 0.003229987 8 6 0.004338149 -0.006340929 0.000498775 9 6 0.005325609 0.002049311 -0.003960447 10 1 -0.000728959 0.000881117 -0.000558396 11 1 -0.000217115 -0.000246488 -0.000178558 12 1 -0.000198476 0.000672740 0.000273833 13 16 0.006632221 -0.001927928 -0.029980569 14 8 -0.031961395 0.012435198 -0.061248838 15 8 -0.016346524 -0.015200920 0.028085574 16 1 0.001629592 -0.001498772 0.003502302 17 1 -0.001015292 0.002523371 -0.001293226 18 1 -0.003449904 -0.001422779 -0.008207864 19 1 -0.000617573 -0.001769598 0.001221417 ------------------------------------------------------------------- Cartesian Forces: Max 0.061248838 RMS 0.015069395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073950890 RMS 0.011545590 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.56539 -0.00637 0.00098 0.00926 0.01006 Eigenvalues --- 0.01065 0.01379 0.01926 0.02090 0.02224 Eigenvalues --- 0.02485 0.02632 0.02760 0.03008 0.04566 Eigenvalues --- 0.05271 0.08408 0.09823 0.10213 0.10529 Eigenvalues --- 0.10821 0.10903 0.11002 0.11303 0.11345 Eigenvalues --- 0.12229 0.13034 0.14998 0.15175 0.16005 Eigenvalues --- 0.19307 0.20739 0.26235 0.26409 0.26524 Eigenvalues --- 0.26588 0.27439 0.27657 0.27848 0.28100 Eigenvalues --- 0.36454 0.40080 0.41577 0.42762 0.46287 Eigenvalues --- 0.50891 0.62561 0.63522 0.68537 0.72201 Eigenvalues --- 1.57151 Eigenvectors required to have negative eigenvalues: D42 R19 A29 R1 D7 1 0.50996 -0.38734 0.35061 -0.27421 -0.24039 D27 D28 D29 D10 A12 1 0.22846 0.21103 0.20988 -0.19597 -0.17950 RFO step: Lambda0=6.066260853D-03 Lambda=-5.71979232D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.357 Iteration 1 RMS(Cart)= 0.05644813 RMS(Int)= 0.00748715 Iteration 2 RMS(Cart)= 0.01391530 RMS(Int)= 0.00022428 Iteration 3 RMS(Cart)= 0.00002985 RMS(Int)= 0.00022403 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65655 0.02567 0.00000 -0.00772 -0.00772 2.64883 R2 2.06504 0.00121 0.00000 -0.00139 -0.00139 2.06365 R3 2.05896 0.00116 0.00000 0.00073 0.00073 2.05968 R4 2.75945 0.01425 0.00000 -0.01260 -0.01251 2.74694 R5 2.75272 0.00107 0.00000 -0.00764 -0.00764 2.74508 R6 2.57527 0.00771 0.00000 -0.03104 -0.03104 2.54422 R7 2.76606 0.01553 0.00000 -0.00391 -0.00384 2.76222 R8 3.62852 0.07395 0.00000 0.26789 0.26789 3.89641 R9 2.03854 -0.00271 0.00000 0.00200 0.00200 2.04054 R10 2.04569 -0.00207 0.00000 0.00058 0.00058 2.04627 R11 2.05859 0.00023 0.00000 0.00070 0.00070 2.05928 R12 2.55140 0.00603 0.00000 0.00358 0.00350 2.55490 R13 2.54461 0.00648 0.00000 0.00387 0.00386 2.54847 R14 2.05790 0.00079 0.00000 0.00129 0.00129 2.05919 R15 2.75153 -0.00129 0.00000 -0.00662 -0.00670 2.74483 R16 2.05635 -0.00018 0.00000 -0.00044 -0.00044 2.05591 R17 2.05325 -0.00065 0.00000 -0.00086 -0.00086 2.05238 R18 2.72831 0.01904 0.00000 -0.07011 -0.07011 2.65820 R19 2.86949 0.03326 0.00000 -0.01379 -0.01379 2.85570 A1 2.10720 -0.00023 0.00000 0.00134 0.00134 2.10854 A2 2.13515 -0.00146 0.00000 -0.00222 -0.00222 2.13293 A3 1.97783 0.00107 0.00000 -0.00066 -0.00067 1.97717 A4 2.12850 -0.00559 0.00000 0.01569 0.01555 2.14405 A5 2.07259 0.00484 0.00000 -0.01777 -0.01792 2.05467 A6 2.07478 0.00065 0.00000 0.00020 0.00036 2.07514 A7 2.14108 0.00097 0.00000 0.03229 0.03200 2.17307 A8 2.03363 -0.00488 0.00000 -0.00353 -0.00401 2.02962 A9 1.69061 -0.01832 0.00000 -0.02532 -0.02550 1.66511 A10 2.10332 0.00448 0.00000 -0.03315 -0.03330 2.07003 A11 1.38427 0.00660 0.00000 0.02213 0.02211 1.40639 A12 1.55000 0.01762 0.00000 -0.04111 -0.04126 1.50874 A13 2.16519 0.00077 0.00000 0.00160 0.00147 2.16666 A14 2.12729 0.00071 0.00000 0.00647 0.00634 2.13363 A15 1.97821 -0.00082 0.00000 -0.00375 -0.00388 1.97434 A16 2.04277 -0.00041 0.00000 -0.00052 -0.00053 2.04225 A17 2.12039 0.00166 0.00000 0.00667 0.00667 2.12706 A18 2.12000 -0.00125 0.00000 -0.00614 -0.00614 2.11387 A19 2.13578 -0.00055 0.00000 0.00576 0.00590 2.14167 A20 2.03255 -0.00029 0.00000 -0.00062 -0.00069 2.03187 A21 2.11461 0.00083 0.00000 -0.00522 -0.00530 2.10931 A22 2.10385 0.00167 0.00000 -0.00375 -0.00376 2.10009 A23 2.12857 -0.00064 0.00000 0.00061 0.00061 2.12918 A24 2.05065 -0.00103 0.00000 0.00324 0.00324 2.05388 A25 2.09678 0.00132 0.00000 -0.00627 -0.00635 2.09043 A26 2.13064 -0.00032 0.00000 0.00257 0.00261 2.13325 A27 2.05576 -0.00100 0.00000 0.00369 0.00373 2.05950 A28 2.08032 -0.00480 0.00000 0.06491 0.06491 2.14523 A29 1.66114 -0.01354 0.00000 -0.02998 -0.02998 1.63115 D1 3.06937 0.00323 0.00000 0.02054 0.02051 3.08988 D2 0.05905 0.00406 0.00000 0.03739 0.03742 0.09647 D3 -0.47116 0.00161 0.00000 0.01574 0.01571 -0.45545 D4 2.80171 0.00243 0.00000 0.03258 0.03261 2.83432 D5 0.07598 0.00972 0.00000 -0.00896 -0.00957 0.06641 D6 -2.95710 0.00347 0.00000 0.03936 0.03954 -2.91755 D7 -1.34963 0.01341 0.00000 -0.02019 -0.01989 -1.36951 D8 3.08614 0.00920 0.00000 -0.02713 -0.02798 3.05816 D9 0.05306 0.00294 0.00000 0.02119 0.02114 0.07420 D10 1.66054 0.01288 0.00000 -0.03836 -0.03829 1.62225 D11 -0.15462 -0.00232 0.00000 -0.02346 -0.02343 -0.17804 D12 2.98031 -0.00264 0.00000 -0.02234 -0.02243 2.95788 D13 3.11415 -0.00103 0.00000 -0.00838 -0.00845 3.10570 D14 -0.03411 -0.00135 0.00000 -0.00727 -0.00745 -0.04155 D15 0.42925 -0.00085 0.00000 -0.02072 -0.02077 0.40848 D16 -2.89294 0.00383 0.00000 0.00992 0.00987 -2.88307 D17 -2.82507 0.00508 0.00000 -0.06891 -0.06905 -2.89412 D18 0.13592 0.00975 0.00000 -0.03827 -0.03841 0.09752 D19 2.02351 -0.01881 0.00000 -0.04263 -0.04245 1.98106 D20 -1.29868 -0.01413 0.00000 -0.01200 -0.01181 -1.31049 D21 -0.03927 -0.00309 0.00000 -0.02742 -0.02727 -0.06654 D22 3.12584 -0.00228 0.00000 -0.02344 -0.02319 3.10265 D23 -3.07485 -0.00898 0.00000 0.01549 0.01459 -3.06025 D24 0.09027 -0.00817 0.00000 0.01947 0.01867 0.10894 D25 -1.73361 0.00879 0.00000 0.02161 0.02166 -1.71195 D26 1.43150 0.00959 0.00000 0.02559 0.02574 1.45724 D27 -0.04034 0.00594 0.00000 0.14324 0.14256 0.10222 D28 -2.17050 0.00209 0.00000 0.10611 0.10617 -2.06433 D29 1.99420 0.00253 0.00000 0.13364 0.13425 2.12845 D30 -0.00243 -0.00060 0.00000 -0.00304 -0.00291 -0.00534 D31 3.13943 0.00015 0.00000 -0.00204 -0.00195 3.13749 D32 3.13220 -0.00093 0.00000 -0.00185 -0.00185 3.13035 D33 -0.00912 -0.00018 0.00000 -0.00085 -0.00088 -0.01000 D34 0.00388 0.00145 0.00000 0.01819 0.01800 0.02188 D35 -3.12110 0.00091 0.00000 0.01059 0.01057 -3.11052 D36 3.12087 0.00059 0.00000 0.01409 0.01381 3.13468 D37 -0.00411 0.00005 0.00000 0.00649 0.00639 0.00228 D38 0.01823 0.00059 0.00000 -0.00237 -0.00229 0.01594 D39 -3.12362 -0.00012 0.00000 -0.00333 -0.00322 -3.12684 D40 -3.13925 0.00110 0.00000 0.00488 0.00480 -3.13445 D41 0.00209 0.00039 0.00000 0.00392 0.00387 0.00596 D42 1.32672 -0.03342 0.00000 -0.11814 -0.11814 1.20859 Item Value Threshold Converged? Maximum Force 0.073951 0.000450 NO RMS Force 0.011546 0.000300 NO Maximum Displacement 0.245296 0.001800 NO RMS Displacement 0.055945 0.001200 NO Predicted change in Energy=-2.222079D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.209386 0.089557 -0.590488 2 6 0 -0.968408 0.628790 -0.956499 3 6 0 -0.723159 2.059326 -1.036687 4 6 0 -1.619801 3.006765 -0.703462 5 1 0 -0.152704 -1.351970 -1.339605 6 6 0 0.048090 -0.286207 -1.446046 7 6 0 0.511704 2.468071 -1.703487 8 6 0 1.423277 1.582910 -2.155406 9 6 0 1.191821 0.155799 -2.015603 10 1 0 0.679451 3.540590 -1.798130 11 1 0 2.351900 1.900677 -2.624760 12 1 0 1.957244 -0.523015 -2.380156 13 16 0 -2.100630 0.982690 -2.913766 14 8 0 -1.642557 2.311779 -2.864900 15 8 0 -3.176786 0.450812 -1.995815 16 1 0 -2.370949 -0.990457 -0.587356 17 1 0 -2.916913 0.632839 0.035782 18 1 0 -2.445195 2.848353 -0.025514 19 1 0 -1.498185 4.043810 -0.990328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401700 0.000000 3 C 2.507579 1.453620 0.000000 4 C 2.978334 2.478529 1.346346 0.000000 5 H 2.620900 2.176133 3.471904 4.642803 0.000000 6 C 2.443231 1.452633 2.502783 3.765229 1.089725 7 C 3.781590 2.476222 1.461705 2.415276 3.894427 8 C 4.227920 2.840401 2.466919 3.660031 3.429689 9 C 3.688299 2.451941 2.872079 4.213661 2.130280 10 H 4.659764 3.449980 2.177442 2.601890 4.983961 11 H 5.312603 3.927498 3.464554 4.548541 4.301672 12 H 4.575910 3.451505 3.957013 5.297726 2.494352 13 S 2.491412 2.288682 2.565151 3.035377 3.423892 14 O 3.229940 2.632285 2.061890 2.270536 4.239015 15 O 1.743936 2.447200 3.086670 3.259949 3.581300 16 H 1.092036 2.173787 3.495467 4.068843 2.370060 17 H 1.089938 2.186621 2.828005 2.804372 3.670424 18 H 2.825908 2.823843 2.147194 1.079807 4.962365 19 H 4.037548 3.456033 2.130960 1.082841 5.571962 6 7 8 9 10 6 C 0.000000 7 C 2.804863 0.000000 8 C 2.426505 1.348594 0.000000 9 C 1.351993 2.430345 1.452501 0.000000 10 H 3.894477 1.089676 2.124484 3.430251 0.000000 11 H 3.388121 2.134713 1.087939 2.182075 2.483891 12 H 2.138576 3.390289 2.184159 1.086075 4.299347 13 S 2.895047 3.239664 3.654215 3.511507 3.939079 14 O 3.408954 2.452377 3.230166 3.661046 2.835436 15 O 3.353397 4.214232 4.740010 4.378602 4.945338 16 H 2.661779 4.638626 4.845322 4.005887 5.594756 17 H 3.439725 4.260112 4.953907 4.617083 4.975147 18 H 4.249687 3.421032 4.593785 4.943499 3.658521 19 H 4.620356 2.651641 3.993542 4.837763 2.376526 11 12 13 14 15 11 H 0.000000 12 H 2.467766 0.000000 13 S 4.555354 4.360989 0.000000 14 O 4.022731 4.607559 1.406661 0.000000 15 O 5.750135 5.239687 1.511172 2.563662 0.000000 16 H 5.900422 4.708066 3.062444 4.077073 2.170343 17 H 6.037077 5.561489 3.080349 3.585635 2.056223 18 H 5.537715 6.024278 3.455636 2.999041 3.188340 19 H 4.699738 5.893004 3.665106 2.556324 4.091251 16 17 18 19 16 H 0.000000 17 H 1.822489 0.000000 18 H 3.880417 2.266004 0.000000 19 H 5.125226 3.834112 1.804664 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 -1.277343 -1.022390 1.198733 2 6 0 0.007886 -0.592867 0.840319 3 6 0 0.382108 0.810493 0.780740 4 6 0 -0.425178 1.830547 1.127763 5 1 0 0.640796 -2.633799 0.428521 6 6 0 0.937654 -1.589252 0.337435 7 6 0 1.649738 1.114964 0.119685 8 6 0 2.477681 0.157275 -0.345126 9 6 0 2.117439 -1.244784 -0.225890 10 1 0 1.914285 2.169068 0.040499 11 1 0 3.431852 0.396122 -0.810012 12 1 0 2.818473 -1.984985 -0.600339 13 16 0 -1.085310 -0.109489 -1.111433 14 8 0 -0.508501 1.171670 -1.043474 15 8 0 -2.206353 -0.554597 -0.201060 16 1 0 -1.536310 -2.083203 1.186308 17 1 0 -1.933324 -0.426170 1.832906 18 1 0 -1.262312 1.738005 1.803503 19 1 0 -0.209574 2.856283 0.855872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6480848 1.0873054 0.9461858 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 356.7946323039 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999528 -0.027036 -0.013833 -0.004607 Ang= -3.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.763461187337E-01 A.U. after 20 cycles NFock= 19 Conv=0.72D-08 -V/T= 1.0022 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 -0.034108336 -0.002552134 0.003157094 2 6 0.018677953 -0.010261844 -0.012850582 3 6 0.018588080 0.005320118 0.029871401 4 6 -0.003399579 0.014688524 0.029742591 5 1 0.000997641 -0.000337176 0.000891813 6 6 0.002116242 -0.001225126 0.005481614 7 6 0.018575321 0.005129089 -0.000056796 8 6 0.002943791 -0.003243398 0.000376137 9 6 0.003565921 0.000296365 -0.002911069 10 1 -0.000434547 0.000692148 -0.000414269 11 1 -0.000267493 -0.000195614 -0.000173052 12 1 -0.000283733 0.000575095 0.000397362 13 16 0.002321555 -0.013357337 -0.026331347 14 8 -0.015767601 0.024990713 -0.048167959 15 8 -0.012986710 -0.018381959 0.016146525 16 1 0.000932618 -0.001319041 0.001733500 17 1 0.001249855 0.001767110 0.008105751 18 1 -0.002010499 -0.000548150 -0.007123755 19 1 -0.000710478 -0.002037383 0.002125038 ------------------------------------------------------------------- Cartesian Forces: Max 0.048167959 RMS 0.012982200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062699690 RMS 0.010976158 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.56908 -0.04912 0.00231 0.00925 0.01013 Eigenvalues --- 0.01275 0.01401 0.01948 0.02057 0.02265 Eigenvalues --- 0.02536 0.02741 0.02929 0.03279 0.05093 Eigenvalues --- 0.08242 0.09245 0.09828 0.10428 0.10658 Eigenvalues --- 0.10861 0.10948 0.11273 0.11329 0.12174 Eigenvalues --- 0.12823 0.14998 0.15169 0.15997 0.18431 Eigenvalues --- 0.19270 0.22160 0.26274 0.26413 0.26534 Eigenvalues --- 0.26634 0.27458 0.27663 0.27892 0.28101 Eigenvalues --- 0.36618 0.40406 0.41636 0.42800 0.46352 Eigenvalues --- 0.51215 0.62571 0.63527 0.68791 0.72305 Eigenvalues --- 1.59250 Eigenvectors required to have negative eigenvalues: D42 R19 A29 R1 D7 1 0.49497 -0.38737 0.34812 -0.27237 -0.24469 D27 D29 D28 D10 A12 1 0.23541 0.22012 0.21756 -0.20138 -0.18460 RFO step: Lambda0=1.247916358D-03 Lambda=-7.85912252D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.09753934 RMS(Int)= 0.00630752 Iteration 2 RMS(Cart)= 0.00788109 RMS(Int)= 0.00027112 Iteration 3 RMS(Cart)= 0.00005616 RMS(Int)= 0.00026978 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64883 0.03247 0.00000 0.01404 0.01404 2.66287 R2 2.06365 0.00117 0.00000 0.00014 0.00014 2.06379 R3 2.05968 0.00473 0.00000 0.00549 0.00549 2.06517 R4 2.74694 0.01113 0.00000 -0.01742 -0.01728 2.72966 R5 2.74508 0.00277 0.00000 -0.00991 -0.00990 2.73518 R6 2.54422 0.01872 0.00000 -0.01016 -0.01016 2.53407 R7 2.76222 0.01642 0.00000 0.00311 0.00325 2.76548 R8 3.89641 0.06270 0.00000 0.19828 0.19828 4.09469 R9 2.04054 -0.00286 0.00000 -0.00487 -0.00487 2.03567 R10 2.04627 -0.00259 0.00000 -0.00567 -0.00567 2.04060 R11 2.05928 0.00023 0.00000 0.00021 0.00021 2.05949 R12 2.55490 0.00624 0.00000 0.01005 0.00991 2.56481 R13 2.54847 0.00495 0.00000 0.00808 0.00807 2.55654 R14 2.05919 0.00065 0.00000 -0.00154 -0.00154 2.05764 R15 2.74483 0.00304 0.00000 -0.00069 -0.00084 2.74399 R16 2.05591 -0.00021 0.00000 -0.00062 -0.00062 2.05529 R17 2.05238 -0.00069 0.00000 -0.00122 -0.00122 2.05117 R18 2.65820 0.03382 0.00000 -0.02531 -0.02531 2.63289 R19 2.85570 0.02553 0.00000 -0.01513 -0.01513 2.84057 A1 2.10854 0.00010 0.00000 -0.00229 -0.00247 2.10607 A2 2.13293 -0.00411 0.00000 -0.01418 -0.01436 2.11857 A3 1.97717 0.00131 0.00000 0.00516 0.00497 1.98213 A4 2.14405 -0.01509 0.00000 -0.04805 -0.04830 2.09575 A5 2.05467 0.01647 0.00000 0.05087 0.05079 2.10545 A6 2.07514 -0.00090 0.00000 -0.00067 -0.00043 2.07471 A7 2.17307 -0.00932 0.00000 -0.02555 -0.02561 2.14747 A8 2.02962 0.00095 0.00000 0.01907 0.01851 2.04813 A9 1.66511 -0.00673 0.00000 -0.03177 -0.03086 1.63426 A10 2.07003 0.00933 0.00000 0.00208 0.00219 2.07222 A11 1.40639 0.01033 0.00000 0.05164 0.05152 1.45790 A12 1.50874 0.00308 0.00000 -0.05308 -0.05291 1.45583 A13 2.16666 0.00067 0.00000 0.00575 0.00564 2.17231 A14 2.13363 0.00101 0.00000 0.00361 0.00350 2.13713 A15 1.97434 -0.00130 0.00000 -0.00611 -0.00622 1.96812 A16 2.04225 0.00077 0.00000 0.00635 0.00634 2.04859 A17 2.12706 -0.00039 0.00000 -0.00719 -0.00721 2.11985 A18 2.11387 -0.00038 0.00000 0.00089 0.00087 2.11474 A19 2.14167 -0.00481 0.00000 -0.02017 -0.01987 2.12181 A20 2.03187 0.00209 0.00000 0.01008 0.00993 2.04180 A21 2.10931 0.00274 0.00000 0.01009 0.00995 2.11926 A22 2.10009 0.00196 0.00000 0.00246 0.00243 2.10252 A23 2.12918 -0.00084 0.00000 -0.00206 -0.00206 2.12712 A24 2.05388 -0.00112 0.00000 -0.00033 -0.00033 2.05355 A25 2.09043 0.00321 0.00000 0.00544 0.00528 2.09572 A26 2.13325 -0.00142 0.00000 -0.00358 -0.00350 2.12975 A27 2.05950 -0.00178 0.00000 -0.00186 -0.00178 2.05772 A28 2.14523 0.02438 0.00000 0.18692 0.18692 2.33215 A29 1.63115 0.02008 0.00000 0.00226 0.00226 1.63341 D1 3.08988 0.00388 0.00000 0.02087 0.02085 3.11073 D2 0.09647 0.00005 0.00000 0.00351 0.00346 0.09993 D3 -0.45545 -0.00389 0.00000 -0.01181 -0.01177 -0.46722 D4 2.83432 -0.00772 0.00000 -0.02918 -0.02916 2.80516 D5 0.06641 0.00266 0.00000 -0.03921 -0.03872 0.02769 D6 -2.91755 -0.00550 0.00000 -0.00678 -0.00620 -2.92376 D7 -1.36951 -0.00528 0.00000 -0.08019 -0.08014 -1.44965 D8 3.05816 0.00792 0.00000 -0.01756 -0.01738 3.04078 D9 0.07420 -0.00024 0.00000 0.01487 0.01514 0.08934 D10 1.62225 -0.00002 0.00000 -0.05854 -0.05880 1.56345 D11 -0.17804 0.00124 0.00000 0.00047 0.00093 -0.17711 D12 2.95788 0.00227 0.00000 0.01075 0.01140 2.96928 D13 3.10570 -0.00112 0.00000 -0.01179 -0.01198 3.09372 D14 -0.04155 -0.00009 0.00000 -0.00151 -0.00152 -0.04307 D15 0.40848 -0.00653 0.00000 -0.03220 -0.03220 0.37628 D16 -2.88307 -0.00324 0.00000 -0.00445 -0.00444 -2.88751 D17 -2.89412 0.00105 0.00000 -0.06399 -0.06383 -2.95795 D18 0.09752 0.00434 0.00000 -0.03624 -0.03607 0.06145 D19 1.98106 -0.00613 0.00000 -0.03142 -0.03159 1.94947 D20 -1.31049 -0.00284 0.00000 -0.00367 -0.00383 -1.31432 D21 -0.06654 0.00028 0.00000 -0.02261 -0.02278 -0.08932 D22 3.10265 -0.00012 0.00000 -0.02321 -0.02351 3.07914 D23 -3.06025 -0.00565 0.00000 0.01057 0.01102 -3.04923 D24 0.10894 -0.00605 0.00000 0.00997 0.01029 0.11923 D25 -1.71195 0.00630 0.00000 0.03936 0.03969 -1.67226 D26 1.45724 0.00590 0.00000 0.03877 0.03896 1.49620 D27 0.10222 -0.01627 0.00000 -0.00784 -0.00882 0.09340 D28 -2.06433 -0.00776 0.00000 0.01363 0.01337 -2.05096 D29 2.12845 -0.01493 0.00000 0.00807 0.00931 2.13776 D30 -0.00534 0.00048 0.00000 -0.00418 -0.00417 -0.00951 D31 3.13749 -0.00034 0.00000 -0.00607 -0.00617 3.13132 D32 3.13035 0.00156 0.00000 0.00653 0.00671 3.13706 D33 -0.01000 0.00074 0.00000 0.00463 0.00471 -0.00529 D34 0.02188 0.00014 0.00000 0.01709 0.01709 0.03897 D35 -3.11052 -0.00024 0.00000 0.00751 0.00742 -3.10311 D36 3.13468 0.00054 0.00000 0.01768 0.01782 -3.13068 D37 0.00228 0.00016 0.00000 0.00810 0.00816 0.01043 D38 0.01594 -0.00055 0.00000 -0.00376 -0.00392 0.01203 D39 -3.12684 0.00024 0.00000 -0.00194 -0.00200 -3.12883 D40 -3.13445 -0.00018 0.00000 0.00541 0.00534 -3.12910 D41 0.00596 0.00061 0.00000 0.00723 0.00726 0.01322 D42 1.20859 -0.01568 0.00000 -0.12172 -0.12172 1.08686 Item Value Threshold Converged? Maximum Force 0.062700 0.000450 NO RMS Force 0.010976 0.000300 NO Maximum Displacement 0.537178 0.001800 NO RMS Displacement 0.101369 0.001200 NO Predicted change in Energy=-2.360996D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.241317 0.175440 -0.531349 2 6 0 -0.975344 0.639670 -0.940548 3 6 0 -0.707934 2.058053 -0.997038 4 6 0 -1.608923 2.986554 -0.644469 5 1 0 -0.191744 -1.345200 -1.364343 6 6 0 0.014453 -0.279397 -1.460709 7 6 0 0.509687 2.485698 -1.687063 8 6 0 1.406063 1.590693 -2.162160 9 6 0 1.158004 0.165119 -2.041044 10 1 0 0.675092 3.558027 -1.778517 11 1 0 2.329423 1.903319 -2.644419 12 1 0 1.910655 -0.515844 -2.425711 13 16 0 -2.045129 0.968581 -3.006780 14 8 0 -1.601177 2.288311 -2.957697 15 8 0 -3.007358 0.166550 -2.175898 16 1 0 -2.463232 -0.893720 -0.512566 17 1 0 -2.875635 0.765144 0.135128 18 1 0 -2.450845 2.804355 0.002363 19 1 0 -1.495923 4.029765 -0.899408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409128 0.000000 3 C 2.472319 1.444475 0.000000 4 C 2.883588 2.448867 1.340970 0.000000 5 H 2.684581 2.175624 3.461718 4.614186 0.000000 6 C 2.481750 1.447394 2.490081 3.737383 1.089835 7 C 3.773724 2.484033 1.463426 2.413787 3.907932 8 C 4.238616 2.840401 2.458642 3.652664 3.436417 9 C 3.719498 2.446929 2.855674 4.191277 2.135604 10 H 4.637107 3.455856 2.184809 2.613306 4.996456 11 H 5.323748 3.927018 3.458806 4.547940 4.306710 12 H 4.615772 3.445274 3.939931 5.275134 2.496881 13 S 2.606784 2.349881 2.648415 3.137357 3.389132 14 O 3.280422 2.679287 2.166815 2.416325 4.210425 15 O 1.814233 2.424668 3.202319 3.500474 3.297225 16 H 1.092109 2.179051 3.468248 3.975395 2.467594 17 H 1.092841 2.187219 2.766286 2.673386 3.728973 18 H 2.690715 2.784250 2.143247 1.077229 4.918357 19 H 3.942956 3.430079 2.125585 1.079839 5.550432 6 7 8 9 10 6 C 0.000000 7 C 2.818198 0.000000 8 C 2.434306 1.352864 0.000000 9 C 1.357237 2.435304 1.452055 0.000000 10 H 3.906823 1.088858 2.133520 3.437143 0.000000 11 H 3.394776 2.137085 1.087613 2.181198 2.494926 12 H 2.140729 3.393753 2.182101 1.085432 4.306031 13 S 2.861758 3.251213 3.607095 3.440677 3.951388 14 O 3.382951 2.471684 3.187953 3.600177 2.860777 15 O 3.137149 4.241110 4.637527 4.167544 5.021998 16 H 2.723103 4.651683 4.885173 4.070717 5.591937 17 H 3.462711 4.212017 4.928691 4.622337 4.906107 18 H 4.210440 3.423515 4.586271 4.915778 3.675736 19 H 4.600562 2.650853 3.995641 4.825159 2.389284 11 12 13 14 15 11 H 0.000000 12 H 2.464863 0.000000 13 S 4.487956 4.264902 0.000000 14 O 3.961815 4.525401 1.393266 0.000000 15 O 5.631794 4.971410 1.503164 2.662785 0.000000 16 H 5.944558 4.788925 3.140713 4.104525 2.046196 17 H 6.009488 5.577401 3.256181 3.675574 2.390922 18 H 5.537895 5.995160 3.548185 3.122530 3.465912 19 H 4.711699 5.881916 3.756793 2.698202 4.340310 16 17 18 19 16 H 0.000000 17 H 1.827953 0.000000 18 H 3.733773 2.087212 0.000000 19 H 5.032498 3.692102 1.796301 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 -1.363028 -0.676554 1.386406 2 6 0 -0.043905 -0.473062 0.934578 3 6 0 0.464020 0.868349 0.763887 4 6 0 -0.255542 1.964080 1.046387 5 1 0 0.375703 -2.590852 0.665815 6 6 0 0.761508 -1.587978 0.483779 7 6 0 1.723779 1.022606 0.035307 8 6 0 2.442239 -0.048926 -0.371972 9 6 0 1.953368 -1.395764 -0.136395 10 1 0 2.070642 2.039374 -0.142127 11 1 0 3.396322 0.059772 -0.882669 12 1 0 2.569124 -2.225138 -0.469778 13 16 0 -1.080177 -0.123808 -1.145350 14 8 0 -0.413465 1.098180 -1.203926 15 8 0 -2.150589 -0.679169 -0.247969 16 1 0 -1.766389 -1.685992 1.491460 17 1 0 -1.872637 0.064442 2.007312 18 1 0 -1.103669 1.981974 1.710302 19 1 0 0.031521 2.948733 0.708595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5635047 1.0850632 0.9727535 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 355.7070515218 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998259 0.048289 0.001369 0.033856 Ang= 6.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.659246157582E-01 A.U. after 20 cycles NFock= 19 Conv=0.53D-08 -V/T= 1.0019 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 0.017348879 -0.011060157 0.010197392 2 6 -0.004939154 -0.021920646 0.021289304 3 6 0.011359789 0.013203364 0.016059245 4 6 -0.006319849 0.017508529 0.024953314 5 1 0.000448833 -0.000061800 0.000635633 6 6 0.003302885 -0.001672278 0.000839334 7 6 0.018798397 -0.000761297 -0.000634635 8 6 0.000273402 0.000076328 0.000657743 9 6 -0.000609749 -0.000233029 -0.000822457 10 1 -0.000331247 0.000179781 -0.000155814 11 1 -0.000184718 -0.000160886 -0.000232816 12 1 0.000086386 0.000158015 0.000432475 13 16 -0.029231671 -0.029506669 -0.022837478 14 8 -0.008872079 0.019009791 -0.031410903 15 8 0.002065379 0.015789490 -0.011189121 16 1 0.001851005 -0.001887667 0.005743372 17 1 -0.003149914 0.001918862 -0.010795278 18 1 -0.001737796 0.000062492 -0.004962787 19 1 -0.000158779 -0.000642224 0.002233476 ------------------------------------------------------------------- Cartesian Forces: Max 0.031410903 RMS 0.011579437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.111961986 RMS 0.017326621 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.62433 0.00103 0.00288 0.00949 0.01027 Eigenvalues --- 0.01341 0.01629 0.01956 0.02004 0.02315 Eigenvalues --- 0.02640 0.02743 0.03174 0.04154 0.05340 Eigenvalues --- 0.08026 0.08941 0.09790 0.10425 0.10655 Eigenvalues --- 0.10858 0.10957 0.11293 0.11330 0.12392 Eigenvalues --- 0.13143 0.14999 0.15172 0.16000 0.18854 Eigenvalues --- 0.21562 0.24769 0.26316 0.26444 0.26553 Eigenvalues --- 0.26977 0.27545 0.27660 0.28092 0.28102 Eigenvalues --- 0.39986 0.40967 0.42654 0.45924 0.50897 Eigenvalues --- 0.54791 0.63339 0.63878 0.69163 0.72241 Eigenvalues --- 1.66371 Eigenvectors required to have negative eigenvalues: R19 A29 D42 D7 A28 1 -0.38247 0.33645 0.32897 -0.29034 0.27437 R1 D10 D29 A12 D27 1 -0.25173 -0.23532 0.22138 -0.22064 0.21821 RFO step: Lambda0=9.383673864D-03 Lambda=-3.98456312D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.702 Iteration 1 RMS(Cart)= 0.07258511 RMS(Int)= 0.00969160 Iteration 2 RMS(Cart)= 0.01488122 RMS(Int)= 0.00026811 Iteration 3 RMS(Cart)= 0.00009141 RMS(Int)= 0.00026382 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66287 -0.00929 0.00000 0.01472 0.01472 2.67759 R2 2.06379 0.00157 0.00000 0.00820 0.00820 2.07199 R3 2.06517 -0.00372 0.00000 -0.00362 -0.00362 2.06155 R4 2.72966 0.03407 0.00000 0.02034 0.02040 2.75006 R5 2.73518 0.00371 0.00000 -0.01223 -0.01227 2.72291 R6 2.53407 0.02309 0.00000 0.01253 0.01253 2.54659 R7 2.76548 0.01590 0.00000 0.01317 0.01325 2.77872 R8 4.09469 0.07463 0.00000 0.27715 0.27715 4.37184 R9 2.03567 -0.00163 0.00000 -0.00857 -0.00857 2.02710 R10 2.04060 -0.00116 0.00000 -0.00822 -0.00822 2.03238 R11 2.05949 0.00003 0.00000 0.00173 0.00173 2.06122 R12 2.56481 -0.00095 0.00000 -0.00345 -0.00353 2.56127 R13 2.55654 -0.00082 0.00000 -0.00747 -0.00744 2.54910 R14 2.05764 0.00014 0.00000 -0.00101 -0.00101 2.05664 R15 2.74399 -0.00140 0.00000 -0.00283 -0.00287 2.74112 R16 2.05529 -0.00010 0.00000 0.00107 0.00107 2.05636 R17 2.05117 -0.00019 0.00000 -0.00405 -0.00405 2.04712 R18 2.63289 0.02285 0.00000 -0.01372 -0.01372 2.61917 R19 2.84057 -0.01593 0.00000 0.00721 0.00721 2.84778 A1 2.10607 -0.00057 0.00000 -0.01937 -0.01993 2.08614 A2 2.11857 0.00226 0.00000 -0.00810 -0.00866 2.10991 A3 1.98213 -0.00017 0.00000 0.00569 0.00507 1.98720 A4 2.09575 0.02055 0.00000 0.04300 0.04301 2.13876 A5 2.10545 -0.01581 0.00000 -0.04842 -0.04862 2.05683 A6 2.07471 -0.00427 0.00000 0.00837 0.00825 2.08297 A7 2.14747 0.01310 0.00000 0.02280 0.02268 2.17015 A8 2.04813 -0.00927 0.00000 -0.02919 -0.02935 2.01879 A9 1.63426 0.03020 0.00000 0.00946 0.01012 1.64438 A10 2.07222 -0.00125 0.00000 0.01018 0.01024 2.08245 A11 1.45790 -0.00766 0.00000 -0.02081 -0.02105 1.43685 A12 1.45583 -0.00915 0.00000 0.03387 0.03438 1.49022 A13 2.17231 0.00072 0.00000 -0.00002 -0.00029 2.17202 A14 2.13713 0.00079 0.00000 0.00561 0.00534 2.14247 A15 1.96812 -0.00133 0.00000 -0.00130 -0.00157 1.96654 A16 2.04859 -0.00229 0.00000 -0.00153 -0.00145 2.04713 A17 2.11985 0.00486 0.00000 0.01168 0.01147 2.13132 A18 2.11474 -0.00256 0.00000 -0.01010 -0.01003 2.10471 A19 2.12181 0.00392 0.00000 0.01689 0.01694 2.13875 A20 2.04180 -0.00204 0.00000 -0.01384 -0.01387 2.02793 A21 2.11926 -0.00190 0.00000 -0.00306 -0.00309 2.11617 A22 2.10252 0.00255 0.00000 0.00291 0.00284 2.10536 A23 2.12712 -0.00113 0.00000 0.00004 0.00005 2.12717 A24 2.05355 -0.00142 0.00000 -0.00294 -0.00293 2.05062 A25 2.09572 0.00290 0.00000 -0.01165 -0.01187 2.08385 A26 2.12975 -0.00140 0.00000 0.00700 0.00704 2.13679 A27 2.05772 -0.00150 0.00000 0.00464 0.00469 2.06241 A28 2.33215 -0.01659 0.00000 0.00405 0.00405 2.33620 A29 1.63341 0.11196 0.00000 -0.03683 -0.03683 1.59658 D1 3.11073 0.00735 0.00000 0.14235 0.14209 -3.03037 D2 0.09993 0.00346 0.00000 0.11530 0.11532 0.21525 D3 -0.46722 0.01142 0.00000 0.08461 0.08459 -0.38263 D4 2.80516 0.00753 0.00000 0.05757 0.05783 2.86299 D5 0.02769 0.00591 0.00000 0.02749 0.02689 0.05458 D6 -2.92376 -0.00962 0.00000 0.00353 0.00294 -2.92082 D7 -1.44965 -0.00454 0.00000 0.04613 0.04548 -1.40417 D8 3.04078 0.00882 0.00000 0.04976 0.04987 3.09065 D9 0.08934 -0.00670 0.00000 0.02579 0.02591 0.11525 D10 1.56345 -0.00162 0.00000 0.06839 0.06845 1.63190 D11 -0.17711 0.00473 0.00000 -0.00225 -0.00294 -0.18005 D12 2.96928 0.00415 0.00000 -0.01368 -0.01461 2.95467 D13 3.09372 -0.00096 0.00000 -0.03161 -0.03159 3.06213 D14 -0.04307 -0.00154 0.00000 -0.04304 -0.04325 -0.08633 D15 0.37628 -0.01767 0.00000 -0.08904 -0.08927 0.28701 D16 -2.88751 -0.01584 0.00000 -0.04268 -0.04290 -2.93041 D17 -2.95795 -0.00274 0.00000 -0.06879 -0.06848 -3.02643 D18 0.06145 -0.00091 0.00000 -0.02243 -0.02211 0.03934 D19 1.94947 0.01207 0.00000 -0.09378 -0.09389 1.85559 D20 -1.31432 0.01390 0.00000 -0.04742 -0.04751 -1.36183 D21 -0.08932 0.01107 0.00000 0.00181 0.00145 -0.08787 D22 3.07914 0.01157 0.00000 0.00219 0.00200 3.08114 D23 -3.04923 -0.00544 0.00000 -0.02276 -0.02292 -3.07215 D24 0.11923 -0.00493 0.00000 -0.02238 -0.02238 0.09685 D25 -1.67226 -0.01938 0.00000 -0.02956 -0.02943 -1.70169 D26 1.49620 -0.01888 0.00000 -0.02918 -0.02889 1.46731 D27 0.09340 0.02031 0.00000 0.01274 0.01248 0.10588 D28 -2.05096 0.00998 0.00000 -0.00927 -0.00933 -2.06029 D29 2.13776 0.00793 0.00000 -0.01715 -0.01683 2.12094 D30 -0.00951 0.00508 0.00000 0.02885 0.02855 0.01904 D31 3.13132 0.00112 0.00000 0.01103 0.01102 -3.14084 D32 3.13706 0.00447 0.00000 0.01696 0.01648 -3.12964 D33 -0.00529 0.00051 0.00000 -0.00087 -0.00105 -0.00634 D34 0.03897 -0.00736 0.00000 -0.01465 -0.01439 0.02458 D35 -3.10311 -0.00275 0.00000 -0.00383 -0.00365 -3.10675 D36 -3.13068 -0.00788 0.00000 -0.01519 -0.01510 3.13740 D37 0.01043 -0.00327 0.00000 -0.00438 -0.00436 0.00607 D38 0.01203 -0.00035 0.00000 0.00047 0.00065 0.01268 D39 -3.12883 0.00345 0.00000 0.01758 0.01744 -3.11140 D40 -3.12910 -0.00477 0.00000 -0.00990 -0.00963 -3.13873 D41 0.01322 -0.00098 0.00000 0.00721 0.00715 0.02037 D42 1.08686 0.01960 0.00000 -0.19610 -0.19610 0.89076 Item Value Threshold Converged? Maximum Force 0.111962 0.000450 NO RMS Force 0.017327 0.000300 NO Maximum Displacement 0.247333 0.001800 NO RMS Displacement 0.075059 0.001200 NO Predicted change in Energy=-1.801018D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.235924 0.112601 -0.569145 2 6 0 -0.979823 0.642683 -0.955004 3 6 0 -0.714018 2.072776 -0.999673 4 6 0 -1.595626 3.021817 -0.628041 5 1 0 -0.182615 -1.341974 -1.319447 6 6 0 0.018909 -0.276618 -1.438342 7 6 0 0.523315 2.469437 -1.688039 8 6 0 1.412434 1.570378 -2.157893 9 6 0 1.164020 0.147317 -2.026577 10 1 0 0.701293 3.539360 -1.777714 11 1 0 2.340137 1.876212 -2.637444 12 1 0 1.917891 -0.539269 -2.392350 13 16 0 -2.172453 1.056726 -3.068279 14 8 0 -1.732060 2.370844 -3.055623 15 8 0 -2.922185 0.197302 -2.083252 16 1 0 -2.351875 -0.971320 -0.451378 17 1 0 -2.929324 0.698831 0.035545 18 1 0 -2.470697 2.838417 -0.035342 19 1 0 -1.452583 4.065598 -0.844230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416920 0.000000 3 C 2.518697 1.455271 0.000000 4 C 2.979427 2.479193 1.347598 0.000000 5 H 2.625799 2.169614 3.470615 4.638676 0.000000 6 C 2.447706 1.440901 2.499853 3.760716 1.090748 7 C 3.797366 2.476649 1.470435 2.432823 3.893719 8 C 4.237894 2.833805 2.472989 3.673628 3.424758 9 C 3.699315 2.447391 2.879055 4.223068 2.128720 10 H 4.672318 3.448730 2.181587 2.620198 4.981840 11 H 5.322454 3.921012 3.471138 4.565122 4.296291 12 H 4.582924 3.443795 3.960970 5.304614 2.491502 13 S 2.672278 2.461651 2.727365 3.185761 3.573742 14 O 3.396484 2.822233 2.313479 2.517049 4.381792 15 O 1.664526 2.289995 3.093145 3.443150 3.233885 16 H 1.096449 2.177423 3.499961 4.067956 2.365718 17 H 1.090926 2.187440 2.804814 2.759595 3.680394 18 H 2.787496 2.808867 2.145241 1.072696 4.935577 19 H 4.039243 3.457184 2.130958 1.075490 5.574988 6 7 8 9 10 6 C 0.000000 7 C 2.803139 0.000000 8 C 2.423027 1.348926 0.000000 9 C 1.355368 2.432561 1.450537 0.000000 10 H 3.891338 1.088326 2.127709 3.432493 0.000000 11 H 3.385354 2.134040 1.088181 2.178414 2.488173 12 H 2.141320 3.390164 2.181988 1.083287 4.300361 13 S 3.039172 3.341852 3.734174 3.611678 4.010916 14 O 3.562379 2.639455 3.366676 3.793453 2.986585 15 O 3.048039 4.146113 4.547508 4.086904 4.938856 16 H 2.660325 4.651328 4.852056 4.011748 5.606000 17 H 3.437430 4.245763 4.941824 4.616491 4.953574 18 H 4.227291 3.439718 4.603461 4.941479 3.686286 19 H 4.623105 2.676549 4.019969 4.857725 2.405723 11 12 13 14 15 11 H 0.000000 12 H 2.464328 0.000000 13 S 4.606587 4.442409 0.000000 14 O 4.123387 4.714958 1.386005 0.000000 15 O 5.551387 4.905550 1.506979 2.661989 0.000000 16 H 5.907817 4.710090 3.315619 4.282093 2.086610 17 H 6.024809 5.560851 3.214758 3.712733 2.177357 18 H 5.553458 6.018634 3.530167 3.144250 3.372427 19 H 4.732204 5.912832 3.810238 2.800100 4.319562 16 17 18 19 16 H 0.000000 17 H 1.833015 0.000000 18 H 3.834228 2.189336 0.000000 19 H 5.131628 3.780198 1.787968 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 -1.244228 -1.014468 1.302616 2 6 0 0.039465 -0.607173 0.862270 3 6 0 0.460324 0.785910 0.858797 4 6 0 -0.287486 1.807106 1.321353 5 1 0 0.588327 -2.647802 0.370532 6 6 0 0.900511 -1.606411 0.282341 7 6 0 1.693468 1.076867 0.112551 8 6 0 2.448780 0.109057 -0.446420 9 6 0 2.050839 -1.282978 -0.357313 10 1 0 1.984446 2.124000 0.055123 11 1 0 3.376342 0.333876 -0.969127 12 1 0 2.701546 -2.029911 -0.795700 13 16 0 -1.216581 0.032502 -1.155870 14 8 0 -0.632224 1.288712 -1.117491 15 8 0 -2.000908 -0.784962 -0.162105 16 1 0 -1.473647 -2.083575 1.383710 17 1 0 -1.832689 -0.384910 1.971564 18 1 0 -1.142789 1.692844 1.958595 19 1 0 -0.041212 2.837987 1.138836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5085507 1.0616155 0.9474020 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 353.8930003229 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997043 -0.067424 -0.023581 -0.028331 Ang= -8.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.503894694012E-01 A.U. after 23 cycles NFock= 22 Conv=0.31D-08 -V/T= 1.0014 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 0.001063285 -0.001308569 -0.000564619 2 6 0.013880737 -0.007063553 0.013658239 3 6 0.006510523 0.001870770 0.007358397 4 6 -0.002565305 0.004837602 0.013170935 5 1 0.000334994 -0.000259914 0.000278205 6 6 -0.000078544 -0.001304407 0.004310455 7 6 0.006477536 0.003909745 0.003469081 8 6 0.002684312 -0.004633925 -0.000414415 9 6 0.003756637 0.003297772 -0.003043784 10 1 -0.000142858 0.000450170 -0.000156203 11 1 -0.000281773 0.000050830 -0.000308359 12 1 0.000049626 0.000051124 0.000182786 13 16 -0.021694374 -0.024336003 -0.008043854 14 8 -0.002140379 0.018301944 -0.019499325 15 8 -0.006580190 0.004875971 -0.010816093 16 1 -0.000044162 0.000777640 0.002653485 17 1 -0.000964650 0.000773657 -0.001772928 18 1 -0.001006341 -0.000345253 -0.002291352 19 1 0.000740928 0.000054398 0.001829349 ------------------------------------------------------------------- Cartesian Forces: Max 0.024336003 RMS 0.007185727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090985936 RMS 0.012302695 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.59996 0.00108 0.00335 0.00928 0.01021 Eigenvalues --- 0.01294 0.01935 0.01959 0.02023 0.02343 Eigenvalues --- 0.02742 0.02774 0.03157 0.03990 0.05593 Eigenvalues --- 0.08068 0.08832 0.09923 0.10423 0.10676 Eigenvalues --- 0.10864 0.10958 0.11292 0.11409 0.12651 Eigenvalues --- 0.14422 0.15010 0.15199 0.16037 0.19001 Eigenvalues --- 0.21668 0.24791 0.26314 0.26446 0.26553 Eigenvalues --- 0.27006 0.27542 0.27677 0.28094 0.28103 Eigenvalues --- 0.40200 0.40958 0.42752 0.45913 0.50567 Eigenvalues --- 0.55807 0.63310 0.63805 0.69248 0.72193 Eigenvalues --- 1.66149 Eigenvectors required to have negative eigenvalues: R19 A29 D7 A28 D42 1 0.38643 -0.31648 0.29245 -0.28114 -0.28096 R8 R1 D10 D27 A12 1 -0.25764 0.25248 0.22831 -0.22366 0.22070 RFO step: Lambda0=5.897691584D-03 Lambda=-2.66755737D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.799 Iteration 1 RMS(Cart)= 0.10203386 RMS(Int)= 0.00736271 Iteration 2 RMS(Cart)= 0.01039958 RMS(Int)= 0.00078947 Iteration 3 RMS(Cart)= 0.00026465 RMS(Int)= 0.00077102 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00077102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67759 -0.00005 0.00000 0.04000 0.04000 2.71759 R2 2.07199 -0.00048 0.00000 0.00343 0.00343 2.07542 R3 2.06155 0.00005 0.00000 0.00944 0.00944 2.07099 R4 2.75006 0.00503 0.00000 -0.02349 -0.02349 2.72658 R5 2.72291 0.00219 0.00000 -0.03128 -0.03133 2.69158 R6 2.54659 0.00856 0.00000 0.01588 0.01588 2.56247 R7 2.77872 0.00749 0.00000 0.00380 0.00386 2.78258 R8 4.37184 0.04732 0.00000 0.20731 0.20731 4.57915 R9 2.02710 -0.00039 0.00000 -0.00471 -0.00471 2.02239 R10 2.03238 -0.00022 0.00000 -0.00507 -0.00507 2.02731 R11 2.06122 0.00022 0.00000 0.00130 0.00130 2.06251 R12 2.56127 0.00393 0.00000 0.00765 0.00758 2.56886 R13 2.54910 0.00366 0.00000 -0.00012 -0.00007 2.54903 R14 2.05664 0.00043 0.00000 -0.00087 -0.00087 2.05577 R15 2.74112 -0.00279 0.00000 -0.00495 -0.00496 2.73616 R16 2.05636 -0.00009 0.00000 0.00124 0.00124 2.05760 R17 2.04712 -0.00006 0.00000 -0.00597 -0.00597 2.04115 R18 2.61917 0.02761 0.00000 0.02549 0.02549 2.64466 R19 2.84778 -0.00658 0.00000 0.01378 0.01378 2.86155 A1 2.08614 0.00110 0.00000 -0.01532 -0.01854 2.06760 A2 2.10991 -0.00044 0.00000 -0.02781 -0.03103 2.07889 A3 1.98720 -0.00066 0.00000 -0.02093 -0.02485 1.96236 A4 2.13876 -0.00211 0.00000 -0.03330 -0.03302 2.10574 A5 2.05683 0.00114 0.00000 0.00738 0.00764 2.06447 A6 2.08297 0.00102 0.00000 0.02546 0.02495 2.10791 A7 2.17015 0.00555 0.00000 0.03571 0.03511 2.20525 A8 2.01879 -0.00376 0.00000 -0.02664 -0.02702 1.99177 A9 1.64438 0.01584 0.00000 -0.02432 -0.02231 1.62207 A10 2.08245 -0.00043 0.00000 -0.00272 -0.00260 2.07985 A11 1.43685 -0.00559 0.00000 -0.03990 -0.03906 1.39779 A12 1.49022 -0.00180 0.00000 0.10937 0.10950 1.59972 A13 2.17202 -0.00013 0.00000 -0.00425 -0.00433 2.16769 A14 2.14247 0.00029 0.00000 0.00031 0.00024 2.14270 A15 1.96654 -0.00014 0.00000 0.00536 0.00528 1.97182 A16 2.04713 -0.00022 0.00000 0.00458 0.00458 2.05171 A17 2.13132 0.00090 0.00000 0.00163 0.00102 2.13235 A18 2.10471 -0.00068 0.00000 -0.00644 -0.00649 2.09822 A19 2.13875 0.00170 0.00000 0.01040 0.01025 2.14900 A20 2.02793 -0.00088 0.00000 -0.00814 -0.00811 2.01983 A21 2.11617 -0.00082 0.00000 -0.00198 -0.00192 2.11425 A22 2.10536 0.00046 0.00000 0.00286 0.00265 2.10801 A23 2.12717 -0.00030 0.00000 -0.00272 -0.00262 2.12454 A24 2.05062 -0.00018 0.00000 -0.00022 -0.00013 2.05049 A25 2.08385 0.00006 0.00000 -0.01799 -0.01840 2.06545 A26 2.13679 -0.00002 0.00000 0.00829 0.00838 2.14517 A27 2.06241 -0.00006 0.00000 0.00936 0.00948 2.07189 A28 2.33620 0.00838 0.00000 0.13246 0.13246 2.46865 A29 1.59658 0.09099 0.00000 0.04917 0.04917 1.64574 D1 -3.03037 0.00254 0.00000 0.15923 0.15842 -2.87195 D2 0.21525 0.00190 0.00000 0.16260 0.16146 0.37671 D3 -0.38263 0.00236 0.00000 0.00559 0.00674 -0.37589 D4 2.86299 0.00172 0.00000 0.00896 0.00978 2.87277 D5 0.05458 0.00475 0.00000 0.09617 0.09614 0.15072 D6 -2.92082 -0.00460 0.00000 0.05254 0.05239 -2.86842 D7 -1.40417 0.00077 0.00000 0.16111 0.16127 -1.24290 D8 3.09065 0.00540 0.00000 0.09165 0.09192 -3.10062 D9 0.11525 -0.00395 0.00000 0.04802 0.04817 0.16342 D10 1.63190 0.00143 0.00000 0.15659 0.15705 1.78895 D11 -0.18005 0.00072 0.00000 -0.04733 -0.04756 -0.22761 D12 2.95467 0.00004 0.00000 -0.08628 -0.08643 2.86824 D13 3.06213 0.00029 0.00000 -0.04048 -0.04094 3.02119 D14 -0.08633 -0.00038 0.00000 -0.07943 -0.07982 -0.16614 D15 0.28701 -0.00944 0.00000 -0.09643 -0.09663 0.19038 D16 -2.93041 -0.00915 0.00000 -0.07137 -0.07157 -3.00197 D17 -3.02643 -0.00003 0.00000 -0.05324 -0.05279 -3.07922 D18 0.03934 0.00025 0.00000 -0.02818 -0.02773 0.01161 D19 1.85559 0.00529 0.00000 -0.15821 -0.15846 1.69713 D20 -1.36183 0.00557 0.00000 -0.13315 -0.13340 -1.49523 D21 -0.08787 0.00612 0.00000 0.00455 0.00448 -0.08338 D22 3.08114 0.00644 0.00000 -0.00686 -0.00704 3.07409 D23 -3.07215 -0.00336 0.00000 -0.04082 -0.03993 -3.11208 D24 0.09685 -0.00304 0.00000 -0.05223 -0.05146 0.04539 D25 -1.70169 -0.01085 0.00000 -0.02226 -0.02167 -1.72337 D26 1.46731 -0.01052 0.00000 -0.03366 -0.03320 1.43411 D27 0.10588 0.01419 0.00000 0.04224 0.04270 0.14858 D28 -2.06029 0.01036 0.00000 0.00337 0.00262 -2.05767 D29 2.12094 0.00947 0.00000 0.02154 0.02182 2.14276 D30 0.01904 0.00249 0.00000 0.05214 0.05129 0.07034 D31 -3.14084 0.00057 0.00000 0.02983 0.02936 -3.11148 D32 -3.12964 0.00180 0.00000 0.01198 0.01145 -3.11819 D33 -0.00634 -0.00012 0.00000 -0.01034 -0.01048 -0.01682 D34 0.02458 -0.00399 0.00000 -0.02893 -0.02830 -0.00372 D35 -3.10675 -0.00172 0.00000 -0.01999 -0.01993 -3.12669 D36 3.13740 -0.00433 0.00000 -0.01703 -0.01625 3.12115 D37 0.00607 -0.00206 0.00000 -0.00810 -0.00788 -0.00181 D38 0.01268 -0.00035 0.00000 0.00151 0.00131 0.01399 D39 -3.11140 0.00149 0.00000 0.02287 0.02229 -3.08910 D40 -3.13873 -0.00253 0.00000 -0.00706 -0.00673 3.13772 D41 0.02037 -0.00068 0.00000 0.01430 0.01426 0.03463 D42 0.89076 0.02361 0.00000 -0.13788 -0.13788 0.75289 Item Value Threshold Converged? Maximum Force 0.090986 0.000450 NO RMS Force 0.012303 0.000300 NO Maximum Displacement 0.540514 0.001800 NO RMS Displacement 0.106933 0.001200 NO Predicted change in Energy=-1.419677D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.238829 0.131140 -0.679748 2 6 0 -0.932507 0.648058 -0.987026 3 6 0 -0.689935 2.070239 -1.005773 4 6 0 -1.548057 3.037421 -0.597207 5 1 0 -0.119643 -1.332944 -1.257305 6 6 0 0.076078 -0.268777 -1.400389 7 6 0 0.561918 2.458343 -1.676918 8 6 0 1.455759 1.563009 -2.144813 9 6 0 1.224030 0.140883 -2.002305 10 1 0 0.739016 3.528156 -1.764015 11 1 0 2.381314 1.875634 -2.625627 12 1 0 1.984331 -0.545615 -2.344858 13 16 0 -2.458480 1.077838 -3.061411 14 8 0 -1.962780 2.386478 -3.043339 15 8 0 -3.043364 0.020424 -2.148833 16 1 0 -2.333678 -0.932244 -0.422066 17 1 0 -2.944372 0.760364 -0.125375 18 1 0 -2.451269 2.850176 -0.054540 19 1 0 -1.360717 4.082536 -0.750680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438089 0.000000 3 C 2.503092 1.442841 0.000000 4 C 2.988385 2.497982 1.356001 0.000000 5 H 2.639709 2.158280 3.459792 4.645018 0.000000 6 C 2.457244 1.424324 2.492688 3.770127 1.091436 7 C 3.775500 2.446709 1.472480 2.439898 3.874849 8 C 4.224529 2.807387 2.481673 3.686718 3.414104 9 C 3.706837 2.436938 2.894608 4.248376 2.129001 10 H 4.645742 3.419454 2.177695 2.613995 4.962293 11 H 5.308052 3.895300 3.477696 4.572110 4.292093 12 H 4.589735 3.431692 3.973355 5.326368 2.495869 13 S 2.572314 2.610819 2.887604 3.277367 3.812720 14 O 3.278615 2.883052 2.423183 2.565012 4.518980 15 O 1.678614 2.489867 3.323696 3.707527 3.342839 16 H 1.098262 2.186279 3.472392 4.050446 2.400029 17 H 1.095921 2.191496 2.751973 2.712436 3.693548 18 H 2.798067 2.832930 2.148358 1.070205 4.937775 19 H 4.048413 3.469130 2.136436 1.072808 5.578922 6 7 8 9 10 6 C 0.000000 7 C 2.783826 0.000000 8 C 2.411043 1.348889 0.000000 9 C 1.359381 2.432054 1.447913 0.000000 10 H 3.871487 1.087865 2.126154 3.430108 0.000000 11 H 3.378434 2.133025 1.088837 2.176511 2.484017 12 H 2.147112 3.390157 2.183049 1.080130 4.299279 13 S 3.316074 3.597974 4.049298 3.944676 4.232172 14 O 3.729156 2.871650 3.629306 4.035122 3.199969 15 O 3.220981 4.377694 4.756227 4.271607 5.172878 16 H 2.684070 4.631977 4.853245 4.038074 5.580094 17 H 3.436263 4.193386 4.907497 4.613263 4.890109 18 H 4.233989 3.444552 4.614207 4.964059 3.682374 19 H 4.628221 2.681874 4.027923 4.876896 2.396469 11 12 13 14 15 11 H 0.000000 12 H 2.469591 0.000000 13 S 4.924428 4.784101 0.000000 14 O 4.393927 4.966361 1.399494 0.000000 15 O 5.752935 5.063254 1.514269 2.750639 0.000000 16 H 5.913629 4.742554 3.319962 4.245298 2.095938 17 H 5.988156 5.560917 2.992855 3.481707 2.156778 18 H 5.560042 6.037508 3.490345 3.063750 3.569894 19 H 4.731663 5.928789 3.946235 2.914683 4.613772 16 17 18 19 16 H 0.000000 17 H 1.823703 0.000000 18 H 3.802052 2.148368 0.000000 19 H 5.118854 3.733068 1.786792 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 -1.081169 -0.979351 1.303146 2 6 0 0.217193 -0.582961 0.828560 3 6 0 0.593356 0.809499 0.791821 4 6 0 -0.104044 1.844712 1.321638 5 1 0 0.788920 -2.625927 0.431585 6 6 0 1.067295 -1.582374 0.274305 7 6 0 1.777121 1.091337 -0.037314 8 6 0 2.508926 0.125574 -0.629987 9 6 0 2.159873 -1.270734 -0.472067 10 1 0 2.045105 2.140997 -0.136560 11 1 0 3.388698 0.359151 -1.227490 12 1 0 2.797057 -2.018788 -0.920500 13 16 0 -1.520828 0.038889 -1.017778 14 8 0 -0.901248 1.293263 -1.053158 15 8 0 -2.080342 -0.978474 -0.045704 16 1 0 -1.244781 -2.034437 1.560451 17 1 0 -1.641870 -0.298438 1.953542 18 1 0 -0.941288 1.732334 1.978702 19 1 0 0.162820 2.870349 1.154994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5249209 0.9760195 0.8565331 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 349.4912371587 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998728 0.005865 -0.048873 -0.010969 Ang= 5.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.448829462603E-01 A.U. after 21 cycles NFock= 20 Conv=0.76D-08 -V/T= 1.0013 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 0.018366223 -0.002107414 0.016475867 2 6 -0.034731551 -0.013162272 0.009450132 3 6 0.007594137 0.013838631 0.001088515 4 6 0.001378926 -0.006122934 0.005406861 5 1 0.000267696 -0.000393411 0.000427051 6 6 0.007553354 -0.009385941 -0.004652691 7 6 0.003196575 0.007391912 0.003030638 8 6 0.003612205 -0.003506643 -0.001133656 9 6 0.000750617 0.002797043 0.001909261 10 1 0.000377773 0.000662118 -0.000485722 11 1 -0.000418655 0.000126034 -0.000266564 12 1 0.000451161 -0.000538908 0.000034646 13 16 -0.013042515 -0.008936452 -0.008886962 14 8 -0.010330874 -0.007534743 -0.009790136 15 8 0.014916684 0.025592501 -0.009663272 16 1 -0.000233238 0.001403846 -0.001536080 17 1 0.000010958 -0.000435338 -0.002205527 18 1 -0.000462179 0.000030708 -0.000329319 19 1 0.000742704 0.000281263 0.001126958 ------------------------------------------------------------------- Cartesian Forces: Max 0.034731551 RMS 0.008638282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029462885 RMS 0.008092499 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.59024 -0.00178 0.00307 0.00914 0.01025 Eigenvalues --- 0.01297 0.01894 0.01952 0.02150 0.02381 Eigenvalues --- 0.02730 0.02788 0.03158 0.03887 0.05562 Eigenvalues --- 0.07975 0.08787 0.09859 0.10422 0.10675 Eigenvalues --- 0.10857 0.10953 0.11279 0.11412 0.12571 Eigenvalues --- 0.14920 0.15145 0.15672 0.17492 0.19349 Eigenvalues --- 0.22774 0.25339 0.26351 0.26449 0.26553 Eigenvalues --- 0.27220 0.27557 0.27672 0.28101 0.28246 Eigenvalues --- 0.40272 0.41156 0.42741 0.45840 0.50528 Eigenvalues --- 0.59429 0.63296 0.63783 0.69240 0.72257 Eigenvalues --- 1.65946 Eigenvectors required to have negative eigenvalues: R19 A29 A28 D7 D42 1 -0.38175 0.32265 0.30593 -0.27870 0.27597 R8 R1 D27 D29 D28 1 0.26804 -0.24764 0.23083 0.22270 0.22186 RFO step: Lambda0=1.715785222D-03 Lambda=-2.26822103D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.06826202 RMS(Int)= 0.00788088 Iteration 2 RMS(Cart)= 0.01279104 RMS(Int)= 0.00035726 Iteration 3 RMS(Cart)= 0.00004919 RMS(Int)= 0.00035658 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71759 -0.01335 0.00000 0.00056 0.00056 2.71816 R2 2.07542 -0.00170 0.00000 -0.00379 -0.00379 2.07162 R3 2.07099 -0.00137 0.00000 0.00413 0.00413 2.07513 R4 2.72658 0.02169 0.00000 0.01376 0.01373 2.74031 R5 2.69158 0.01246 0.00000 0.00952 0.00943 2.70101 R6 2.56247 -0.00333 0.00000 -0.01495 -0.01495 2.54752 R7 2.78258 0.00451 0.00000 -0.00630 -0.00625 2.77633 R8 4.57915 0.02946 0.00000 0.26969 0.26969 4.84884 R9 2.02239 0.00022 0.00000 0.00143 0.00143 2.02382 R10 2.02731 0.00024 0.00000 0.00049 0.00049 2.02780 R11 2.06251 0.00039 0.00000 -0.00131 -0.00131 2.06121 R12 2.56886 0.00281 0.00000 0.00651 0.00646 2.57532 R13 2.54903 0.00431 0.00000 0.00935 0.00944 2.55847 R14 2.05577 0.00075 0.00000 -0.00098 -0.00098 2.05478 R15 2.73616 0.00143 0.00000 -0.00642 -0.00639 2.72977 R16 2.05760 -0.00020 0.00000 -0.00098 -0.00098 2.05662 R17 2.04115 0.00065 0.00000 0.00093 0.00093 2.04208 R18 2.64466 -0.01600 0.00000 -0.03906 -0.03906 2.60560 R19 2.86155 -0.02946 0.00000 -0.02139 -0.02139 2.84016 A1 2.06760 0.00054 0.00000 -0.01323 -0.01450 2.05309 A2 2.07889 0.00091 0.00000 -0.01775 -0.01903 2.05986 A3 1.96236 0.00012 0.00000 -0.02403 -0.02569 1.93667 A4 2.10574 0.01177 0.00000 0.02311 0.02305 2.12879 A5 2.06447 -0.00257 0.00000 0.00385 0.00379 2.06826 A6 2.10791 -0.00875 0.00000 -0.02378 -0.02417 2.08374 A7 2.20525 -0.00446 0.00000 -0.03058 -0.03061 2.17464 A8 1.99177 0.00433 0.00000 0.02189 0.02140 2.01317 A9 1.62207 0.01586 0.00000 0.01599 0.01554 1.63761 A10 2.07985 0.00090 0.00000 0.01215 0.01220 2.09205 A11 1.39779 -0.00151 0.00000 -0.01445 -0.01421 1.38359 A12 1.59972 -0.00923 0.00000 0.02693 0.02661 1.62633 A13 2.16769 0.00019 0.00000 0.00265 0.00265 2.17033 A14 2.14270 -0.00018 0.00000 0.00259 0.00259 2.14529 A15 1.97182 -0.00003 0.00000 -0.00502 -0.00502 1.96680 A16 2.05171 -0.00023 0.00000 0.00244 0.00262 2.05433 A17 2.13235 0.00056 0.00000 -0.00243 -0.00284 2.12951 A18 2.09822 -0.00027 0.00000 -0.00021 0.00000 2.09822 A19 2.14900 -0.00212 0.00000 -0.01466 -0.01481 2.13418 A20 2.01983 0.00155 0.00000 0.00952 0.00958 2.02941 A21 2.11425 0.00057 0.00000 0.00527 0.00532 2.11957 A22 2.10801 0.00176 0.00000 0.00087 0.00068 2.10869 A23 2.12454 -0.00107 0.00000 -0.00430 -0.00421 2.12033 A24 2.05049 -0.00072 0.00000 0.00339 0.00348 2.05397 A25 2.06545 0.00452 0.00000 0.00910 0.00877 2.07421 A26 2.14517 -0.00244 0.00000 -0.00809 -0.00796 2.13721 A27 2.07189 -0.00216 0.00000 -0.00153 -0.00144 2.07045 A28 2.46865 -0.02780 0.00000 -0.07020 -0.07020 2.39845 A29 1.64574 0.02287 0.00000 -0.05010 -0.05010 1.59564 D1 -2.87195 0.00104 0.00000 0.07063 0.07031 -2.80164 D2 0.37671 -0.00318 0.00000 0.03857 0.03795 0.41466 D3 -0.37589 0.00365 0.00000 -0.02832 -0.02771 -0.40360 D4 2.87277 -0.00057 0.00000 -0.06039 -0.06006 2.81270 D5 0.15072 -0.00122 0.00000 0.05762 0.05736 0.20808 D6 -2.86842 -0.00874 0.00000 0.02289 0.02297 -2.84546 D7 -1.24290 -0.01140 0.00000 0.06135 0.06162 -1.18127 D8 -3.10062 0.00353 0.00000 0.09229 0.09175 -3.00887 D9 0.16342 -0.00400 0.00000 0.05756 0.05736 0.22078 D10 1.78895 -0.00665 0.00000 0.09601 0.09602 1.88497 D11 -0.22761 0.00502 0.00000 -0.02441 -0.02445 -0.25206 D12 2.86824 0.00644 0.00000 -0.02948 -0.02965 2.83860 D13 3.02119 -0.00051 0.00000 -0.05952 -0.05892 2.96227 D14 -0.16614 0.00090 0.00000 -0.06458 -0.06412 -0.23026 D15 0.19038 -0.00959 0.00000 -0.13515 -0.13491 0.05547 D16 -3.00197 -0.01007 0.00000 -0.12938 -0.12914 -3.13111 D17 -3.07922 -0.00154 0.00000 -0.09843 -0.09868 3.10529 D18 0.01161 -0.00202 0.00000 -0.09266 -0.09291 -0.08130 D19 1.69713 0.01027 0.00000 -0.11899 -0.11898 1.57814 D20 -1.49523 0.00978 0.00000 -0.11322 -0.11321 -1.60845 D21 -0.08338 0.00499 0.00000 -0.01419 -0.01417 -0.09756 D22 3.07409 0.00487 0.00000 -0.02323 -0.02312 3.05097 D23 -3.11208 -0.00151 0.00000 -0.04286 -0.04349 3.12761 D24 0.04539 -0.00164 0.00000 -0.05191 -0.05244 -0.00705 D25 -1.72337 -0.00851 0.00000 -0.04519 -0.04548 -1.76885 D26 1.43411 -0.00863 0.00000 -0.05424 -0.05443 1.37968 D27 0.14858 -0.00519 0.00000 -0.05413 -0.05425 0.09434 D28 -2.05767 0.00209 0.00000 -0.02109 -0.02107 -2.07874 D29 2.14276 -0.00062 0.00000 -0.02943 -0.02934 2.11342 D30 0.07034 0.00230 0.00000 0.02599 0.02648 0.09682 D31 -3.11148 0.00006 0.00000 0.01066 0.01095 -3.10053 D32 -3.11819 0.00375 0.00000 0.02085 0.02122 -3.09697 D33 -0.01682 0.00151 0.00000 0.00553 0.00569 -0.01113 D34 -0.00372 -0.00348 0.00000 -0.02608 -0.02643 -0.03015 D35 -3.12669 -0.00148 0.00000 -0.02320 -0.02320 3.13330 D36 3.12115 -0.00335 0.00000 -0.01653 -0.01699 3.10416 D37 -0.00181 -0.00134 0.00000 -0.01365 -0.01377 -0.01558 D38 0.01399 -0.00023 0.00000 0.02060 0.02077 0.03475 D39 -3.08910 0.00193 0.00000 0.03545 0.03586 -3.05324 D40 3.13772 -0.00215 0.00000 0.01777 0.01758 -3.12788 D41 0.03463 0.00001 0.00000 0.03261 0.03268 0.06731 D42 0.75289 -0.00529 0.00000 -0.09915 -0.09915 0.65374 Item Value Threshold Converged? Maximum Force 0.029463 0.000450 NO RMS Force 0.008092 0.000300 NO Maximum Displacement 0.278678 0.001800 NO RMS Displacement 0.072267 0.001200 NO Predicted change in Energy=-1.111978D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.256458 0.110186 -0.717855 2 6 0 -0.948609 0.636024 -1.004181 3 6 0 -0.682984 2.061354 -1.030458 4 6 0 -1.531292 3.006545 -0.578419 5 1 0 -0.078453 -1.338298 -1.168941 6 6 0 0.091057 -0.277915 -1.360195 7 6 0 0.561849 2.456827 -1.703110 8 6 0 1.455718 1.549259 -2.161713 9 6 0 1.236374 0.133971 -1.973236 10 1 0 0.733356 3.525338 -1.808888 11 1 0 2.370416 1.856540 -2.665044 12 1 0 2.010568 -0.555173 -2.278928 13 16 0 -2.536339 1.151697 -3.127692 14 8 0 -2.110250 2.463033 -3.124591 15 8 0 -2.915764 0.108933 -2.114017 16 1 0 -2.324686 -0.935301 -0.395241 17 1 0 -2.954137 0.742140 -0.152416 18 1 0 -2.470824 2.800072 -0.107671 19 1 0 -1.310725 4.055889 -0.619630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438387 0.000000 3 C 2.525985 1.450107 0.000000 4 C 2.989014 2.477935 1.348092 0.000000 5 H 2.654296 2.163855 3.455759 4.619212 0.000000 6 C 2.464558 1.429313 2.485969 3.745780 1.090745 7 C 3.797408 2.466842 1.469173 2.438926 3.885653 8 C 4.235080 2.820402 2.473059 3.681403 3.417201 9 C 3.711660 2.442392 2.878814 4.225775 2.131488 10 H 4.668255 3.438705 2.180647 2.629036 4.972275 11 H 5.315003 3.906924 3.469448 4.571634 4.294447 12 H 4.592076 3.435209 3.957286 5.303050 2.491860 13 S 2.640150 2.701130 2.942922 3.308984 4.009736 14 O 3.368923 3.030431 2.565898 2.667131 4.733169 15 O 1.544006 2.319323 3.157745 3.559632 3.322345 16 H 1.096256 2.175651 3.475432 4.025069 2.409685 17 H 1.098109 2.181492 2.769372 2.708043 3.692032 18 H 2.766544 2.793559 2.143272 1.070961 4.896513 19 H 4.058650 3.460417 2.130965 1.073066 5.560350 6 7 8 9 10 6 C 0.000000 7 C 2.796078 0.000000 8 C 2.417291 1.353882 0.000000 9 C 1.362800 2.433847 1.444533 0.000000 10 H 3.883118 1.087344 2.133349 3.432405 0.000000 11 H 3.384378 2.134614 1.088318 2.175291 2.489549 12 H 2.146035 3.391533 2.179503 1.080622 4.301485 13 S 3.474341 3.651242 4.126462 4.074542 4.250214 14 O 3.933401 3.026675 3.805029 4.236749 3.308423 15 O 3.123919 4.216070 4.602898 4.154600 5.008093 16 H 2.683115 4.642105 4.856430 4.039129 5.589930 17 H 3.431100 4.207965 4.912793 4.609299 4.907922 18 H 4.195957 3.443886 4.604493 4.932722 3.699584 19 H 4.614682 2.690253 4.039111 4.868409 2.423651 11 12 13 14 15 11 H 0.000000 12 H 2.468793 0.000000 13 S 4.978663 4.930331 0.000000 14 O 4.544820 5.177437 1.378827 0.000000 15 O 5.594771 4.973628 1.502950 2.685498 0.000000 16 H 5.915266 4.742067 3.444800 4.363944 2.096184 17 H 5.992166 5.554581 3.032253 3.536587 2.061626 18 H 5.555900 6.004573 3.441215 3.057027 3.386093 19 H 4.750964 5.919979 4.028255 3.074291 4.515286 16 17 18 19 16 H 0.000000 17 H 1.808032 0.000000 18 H 3.749275 2.114398 0.000000 19 H 5.098083 3.728274 1.784660 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 -0.967838 -1.216340 1.207618 2 6 0 0.285352 -0.669953 0.760478 3 6 0 0.574731 0.749007 0.835470 4 6 0 -0.164876 1.646037 1.517871 5 1 0 1.071373 -2.620571 0.251041 6 6 0 1.230307 -1.546869 0.143214 7 6 0 1.698426 1.206370 0.006859 8 6 0 2.482691 0.347217 -0.685804 9 6 0 2.266221 -1.078912 -0.608532 10 1 0 1.873771 2.279225 -0.016670 11 1 0 3.307239 0.700829 -1.301853 12 1 0 2.962924 -1.736204 -1.108846 13 16 0 -1.622469 0.072347 -1.001712 14 8 0 -1.172569 1.374079 -0.936551 15 8 0 -1.850709 -1.068626 -0.050425 16 1 0 -1.004685 -2.289436 1.428714 17 1 0 -1.547062 -0.643410 1.943889 18 1 0 -1.017082 1.396204 2.116440 19 1 0 0.069173 2.692851 1.547434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5077359 0.9586373 0.8440446 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 349.0736080047 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997942 -0.050235 -0.016149 -0.036437 Ang= -7.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.394973956089E-01 A.U. after 24 cycles NFock= 23 Conv=0.70D-08 -V/T= 1.0011 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 0.016692634 0.004366569 0.023447207 2 6 -0.001857759 -0.007650034 0.007868898 3 6 0.006812066 -0.001282180 -0.000110507 4 6 -0.006752978 0.003763688 0.004744961 5 1 -0.000067561 -0.000135957 -0.000189542 6 6 0.000169285 -0.002663137 -0.003254063 7 6 0.004213131 0.001795783 0.001125878 8 6 0.000705137 -0.001115109 0.000525127 9 6 0.001558624 0.002386456 0.002008402 10 1 0.000155297 -0.000106272 -0.000242557 11 1 -0.000098450 0.000003382 -0.000059065 12 1 0.000211810 -0.000262670 -0.000018922 13 16 -0.013348362 -0.024864013 -0.003366707 14 8 0.001149188 0.017036335 -0.007500432 15 8 -0.007964212 0.009089319 -0.024017451 16 1 -0.001647219 -0.001576467 -0.004218601 17 1 -0.000501375 0.000691875 0.002240257 18 1 0.000835301 0.000177331 0.001546370 19 1 -0.000264559 0.000345103 -0.000529253 ------------------------------------------------------------------- Cartesian Forces: Max 0.024864013 RMS 0.007335195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.125531571 RMS 0.016494127 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.59764 -0.02529 0.00324 0.00928 0.01028 Eigenvalues --- 0.01328 0.01890 0.01957 0.02144 0.02408 Eigenvalues --- 0.02727 0.02832 0.03170 0.03921 0.05780 Eigenvalues --- 0.08304 0.08919 0.09726 0.10418 0.10675 Eigenvalues --- 0.10852 0.10950 0.11275 0.11418 0.12529 Eigenvalues --- 0.14929 0.15126 0.15753 0.19295 0.20674 Eigenvalues --- 0.23388 0.25554 0.26342 0.26458 0.26555 Eigenvalues --- 0.27267 0.27581 0.27667 0.28100 0.28587 Eigenvalues --- 0.40652 0.41202 0.42799 0.45831 0.50649 Eigenvalues --- 0.61971 0.63363 0.64103 0.69291 0.72308 Eigenvalues --- 1.70010 Eigenvectors required to have negative eigenvalues: R8 R19 A29 A28 R1 1 0.39174 -0.38162 0.30173 0.28149 -0.24122 D7 D42 D17 D28 D27 1 -0.23910 0.22372 -0.20686 0.20488 0.20017 RFO step: Lambda0=1.421305139D-02 Lambda=-3.39008959D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.836 Iteration 1 RMS(Cart)= 0.12677583 RMS(Int)= 0.02886623 Iteration 2 RMS(Cart)= 0.04903145 RMS(Int)= 0.00472965 Iteration 3 RMS(Cart)= 0.00608300 RMS(Int)= 0.00061013 Iteration 4 RMS(Cart)= 0.00010329 RMS(Int)= 0.00060452 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00060452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71816 -0.01022 0.00000 0.02186 0.02186 2.74001 R2 2.07162 0.00036 0.00000 0.01409 0.01409 2.08571 R3 2.07513 0.00187 0.00000 0.00912 0.00912 2.08425 R4 2.74031 0.00308 0.00000 -0.03584 -0.03542 2.70489 R5 2.70101 0.00249 0.00000 -0.01742 -0.01746 2.68355 R6 2.54752 0.00883 0.00000 0.02638 0.02638 2.57391 R7 2.77633 0.00369 0.00000 -0.00204 -0.00168 2.77466 R8 4.84884 0.03988 0.00000 0.13193 0.13193 4.98077 R9 2.02382 -0.00009 0.00000 -0.00503 -0.00503 2.01879 R10 2.02780 0.00030 0.00000 0.00003 0.00003 2.02783 R11 2.06121 0.00011 0.00000 0.00051 0.00051 2.06172 R12 2.57532 0.00128 0.00000 0.00541 0.00504 2.58036 R13 2.55847 0.00055 0.00000 0.00044 0.00041 2.55888 R14 2.05478 -0.00006 0.00000 -0.00334 -0.00334 2.05144 R15 2.72977 -0.00038 0.00000 -0.00672 -0.00709 2.72268 R16 2.05662 -0.00005 0.00000 0.00060 0.00060 2.05722 R17 2.04208 0.00032 0.00000 -0.00318 -0.00318 2.03890 R18 2.60560 0.02165 0.00000 0.01233 0.01233 2.61793 R19 2.84016 -0.02049 0.00000 -0.00065 -0.00065 2.83951 A1 2.05309 0.00253 0.00000 -0.01056 -0.01130 2.04180 A2 2.05986 -0.00050 0.00000 -0.01949 -0.02023 2.03963 A3 1.93667 0.00006 0.00000 -0.01864 -0.01966 1.91701 A4 2.12879 -0.00106 0.00000 0.01790 0.01752 2.14631 A5 2.06826 0.00220 0.00000 -0.02543 -0.02588 2.04238 A6 2.08374 -0.00081 0.00000 0.00771 0.00854 2.09228 A7 2.17464 0.00038 0.00000 -0.01493 -0.01596 2.15868 A8 2.01317 0.00072 0.00000 -0.00280 -0.00451 2.00866 A9 1.63761 0.02979 0.00000 0.02970 0.02887 1.66648 A10 2.09205 -0.00038 0.00000 0.02398 0.02379 2.11584 A11 1.38359 -0.00482 0.00000 -0.07029 -0.07054 1.31305 A12 1.62633 -0.01774 0.00000 0.12044 0.12003 1.74636 A13 2.17033 0.00021 0.00000 -0.00209 -0.00236 2.16798 A14 2.14529 -0.00004 0.00000 -0.00260 -0.00287 2.14242 A15 1.96680 -0.00020 0.00000 0.00313 0.00286 1.96966 A16 2.05433 -0.00007 0.00000 0.00167 0.00173 2.05606 A17 2.12951 -0.00002 0.00000 0.00039 0.00029 2.12981 A18 2.09822 0.00018 0.00000 -0.00208 -0.00205 2.09616 A19 2.13418 -0.00043 0.00000 -0.00075 -0.00001 2.13417 A20 2.02941 0.00052 0.00000 0.00293 0.00255 2.03196 A21 2.11957 -0.00008 0.00000 -0.00214 -0.00252 2.11706 A22 2.10869 0.00036 0.00000 -0.00125 -0.00127 2.10742 A23 2.12033 -0.00018 0.00000 -0.00176 -0.00175 2.11858 A24 2.05397 -0.00023 0.00000 0.00301 0.00302 2.05699 A25 2.07421 0.00116 0.00000 -0.00952 -0.00993 2.06429 A26 2.13721 -0.00070 0.00000 0.00259 0.00278 2.13999 A27 2.07045 -0.00060 0.00000 0.00664 0.00685 2.07730 A28 2.39845 0.03762 0.00000 0.18910 0.18910 2.58755 A29 1.59564 0.12553 0.00000 0.08146 0.08146 1.67710 D1 -2.80164 -0.00164 0.00000 0.03858 0.03826 -2.76339 D2 0.41466 -0.00683 0.00000 0.03541 0.03510 0.44976 D3 -0.40360 0.00123 0.00000 -0.03499 -0.03468 -0.43828 D4 2.81270 -0.00396 0.00000 -0.03816 -0.03783 2.77487 D5 0.20808 -0.00373 0.00000 0.10747 0.10666 0.31474 D6 -2.84546 -0.01308 0.00000 0.02367 0.02385 -2.82160 D7 -1.18127 -0.01837 0.00000 0.17163 0.17147 -1.00980 D8 -3.00887 0.00163 0.00000 0.10930 0.10850 -2.90037 D9 0.22078 -0.00772 0.00000 0.02550 0.02569 0.24647 D10 1.88497 -0.01301 0.00000 0.17345 0.17330 2.05827 D11 -0.25206 0.00562 0.00000 -0.02774 -0.02805 -0.28011 D12 2.83860 0.00739 0.00000 -0.02840 -0.02888 2.80972 D13 2.96227 0.00058 0.00000 -0.03133 -0.03155 2.93071 D14 -0.23026 0.00235 0.00000 -0.03198 -0.03238 -0.26265 D15 0.05547 -0.01340 0.00000 -0.06184 -0.06203 -0.00656 D16 -3.13111 -0.01403 0.00000 -0.10793 -0.10812 3.04396 D17 3.10529 -0.00360 0.00000 0.02413 0.02419 3.12948 D18 -0.08130 -0.00423 0.00000 -0.02196 -0.02190 -0.10319 D19 1.57814 0.01993 0.00000 -0.07101 -0.07089 1.50725 D20 -1.60845 0.01930 0.00000 -0.11710 -0.11697 -1.72542 D21 -0.09756 0.00899 0.00000 0.00413 0.00423 -0.09333 D22 3.05097 0.00877 0.00000 -0.00246 -0.00224 3.04873 D23 3.12761 0.00008 0.00000 -0.07337 -0.07424 3.05337 D24 -0.00705 -0.00014 0.00000 -0.07995 -0.08071 -0.08775 D25 -1.76885 -0.01564 0.00000 -0.08660 -0.08663 -1.85548 D26 1.37968 -0.01586 0.00000 -0.09319 -0.09310 1.28658 D27 0.09434 -0.00619 0.00000 -0.16402 -0.16654 -0.07220 D28 -2.07874 -0.00133 0.00000 -0.14679 -0.14768 -2.22642 D29 2.11342 -0.00447 0.00000 -0.15189 -0.14848 1.96494 D30 0.09682 0.00253 0.00000 0.00626 0.00611 0.10293 D31 -3.10053 -0.00047 0.00000 0.00028 0.00025 -3.10028 D32 -3.09697 0.00434 0.00000 0.00570 0.00537 -3.09159 D33 -0.01113 0.00133 0.00000 -0.00029 -0.00049 -0.01162 D34 -0.03015 -0.00479 0.00000 -0.02799 -0.02810 -0.05825 D35 3.13330 -0.00229 0.00000 -0.02793 -0.02796 3.10534 D36 3.10416 -0.00456 0.00000 -0.02105 -0.02130 3.08286 D37 -0.01558 -0.00206 0.00000 -0.02099 -0.02116 -0.03674 D38 0.03475 -0.00121 0.00000 0.02252 0.02256 0.05731 D39 -3.05324 0.00168 0.00000 0.02838 0.02831 -3.02493 D40 -3.12788 -0.00361 0.00000 0.02241 0.02236 -3.10552 D41 0.06731 -0.00072 0.00000 0.02827 0.02812 0.09542 D42 0.65374 0.02169 0.00000 -0.36753 -0.36753 0.28621 Item Value Threshold Converged? Maximum Force 0.125532 0.000450 NO RMS Force 0.016494 0.000300 NO Maximum Displacement 1.058072 0.001800 NO RMS Displacement 0.165485 0.001200 NO Predicted change in Energy=-1.487982D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.243410 0.128884 -0.714995 2 6 0 -0.927432 0.672536 -0.988871 3 6 0 -0.663934 2.077748 -1.057780 4 6 0 -1.492108 3.027816 -0.541363 5 1 0 -0.063942 -1.303599 -1.027793 6 6 0 0.106162 -0.256233 -1.281571 7 6 0 0.582076 2.444674 -1.742387 8 6 0 1.469422 1.517857 -2.175068 9 6 0 1.257023 0.116806 -1.914711 10 1 0 0.759832 3.505906 -1.886124 11 1 0 2.372830 1.804481 -2.710629 12 1 0 2.032027 -0.587301 -2.174927 13 16 0 -2.772045 1.246660 -3.180555 14 8 0 -2.404261 2.566532 -2.975935 15 8 0 -2.790934 -0.167833 -2.673924 16 1 0 -2.287874 -0.902328 -0.324100 17 1 0 -2.941510 0.772342 -0.153672 18 1 0 -2.413610 2.815581 -0.044318 19 1 0 -1.239496 4.070589 -0.523505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449952 0.000000 3 C 2.531860 1.431364 0.000000 4 C 2.999734 2.463019 1.362052 0.000000 5 H 2.626772 2.156905 3.434297 4.586657 0.000000 6 C 2.447409 1.420072 2.467914 3.726574 1.091014 7 C 3.794968 2.446809 1.468285 2.466728 3.870082 8 C 4.224474 2.804736 2.472452 3.704001 3.409994 9 C 3.700337 2.436772 2.875709 4.232940 2.132867 10 H 4.668542 3.417589 2.180114 2.666118 4.954460 11 H 5.300929 3.890692 3.468216 4.597827 4.293013 12 H 4.574241 3.428165 3.952052 5.306329 2.494411 13 S 2.758235 2.921591 3.104998 3.431630 4.297909 14 O 3.328641 3.117158 2.635711 2.640445 4.924456 15 O 2.055536 2.649201 3.489798 4.055482 3.381745 16 H 1.103709 2.184701 3.472222 4.015778 2.366871 17 H 1.102936 2.182666 2.776481 2.708917 3.654315 18 H 2.774368 2.773725 2.152410 1.068300 4.843119 19 H 4.072044 3.443939 2.141993 1.073083 5.524321 6 7 8 9 10 6 C 0.000000 7 C 2.780961 0.000000 8 C 2.409193 1.354100 0.000000 9 C 1.365469 2.429860 1.440779 0.000000 10 H 3.866066 1.085574 2.130574 3.425495 0.000000 11 H 3.380316 2.134044 1.088635 2.174111 2.485241 12 H 2.148638 3.388558 2.179040 1.078940 4.296072 13 S 3.761503 3.841053 4.367447 4.371763 4.387927 14 O 4.140182 3.233373 4.092253 4.531264 3.475860 15 O 3.215530 4.366938 4.608801 4.128362 5.169616 16 H 2.658120 4.631476 4.837423 4.016836 5.582200 17 H 3.408582 4.211457 4.908988 4.599855 4.916675 18 H 4.161261 3.463401 4.615422 4.924967 3.733569 19 H 4.594219 2.728992 4.072142 4.878571 2.484534 11 12 13 14 15 11 H 0.000000 12 H 2.474620 0.000000 13 S 5.196319 5.239638 0.000000 14 O 4.844762 5.501721 1.385351 0.000000 15 O 5.527733 4.866817 1.502604 2.778035 0.000000 16 H 5.894447 4.710239 3.607201 4.367925 2.512813 17 H 5.987116 5.538066 3.068504 3.387171 2.694119 18 H 5.571495 5.990225 3.525049 2.942192 3.994742 19 H 4.792459 5.926719 4.169316 3.103753 4.999548 16 17 18 19 16 H 0.000000 17 H 1.805770 0.000000 18 H 3.730541 2.113164 0.000000 19 H 5.086134 3.729887 1.784155 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 -0.744052 -1.073478 1.449019 2 6 0 0.453019 -0.528187 0.839068 3 6 0 0.673560 0.876638 0.675883 4 6 0 -0.008177 1.833385 1.365126 5 1 0 1.302189 -2.499242 0.624385 6 6 0 1.389869 -1.457092 0.313662 7 6 0 1.701046 1.235154 -0.309814 8 6 0 2.460951 0.303992 -0.933566 9 6 0 2.338277 -1.091850 -0.598272 10 1 0 1.823831 2.293804 -0.516348 11 1 0 3.195747 0.583590 -1.686577 12 1 0 3.030514 -1.797015 -1.031470 13 16 0 -1.893308 -0.017352 -0.825111 14 8 0 -1.501587 1.309247 -0.748391 15 8 0 -1.766259 -1.419624 -0.300410 16 1 0 -0.675663 -2.095467 1.860161 17 1 0 -1.284906 -0.421378 2.155212 18 1 0 -0.771126 1.627135 2.083899 19 1 0 0.228166 2.877852 1.296288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4637989 0.8899354 0.7710540 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 343.0622918979 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997897 0.043809 -0.042646 -0.021540 Ang= 7.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.461402807081E-01 A.U. after 18 cycles NFock= 17 Conv=0.71D-08 -V/T= 1.0013 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 0.081557677 0.028824560 0.047162134 2 6 -0.091100956 -0.041526158 0.021785980 3 6 -0.004849071 0.033767899 0.005314708 4 6 0.016469715 -0.009964005 0.001094011 5 1 -0.000328033 -0.001042689 -0.000499644 6 6 0.030321465 -0.020249063 -0.016508510 7 6 0.006129929 0.002895291 -0.001179965 8 6 0.001047545 0.010978483 -0.001648187 9 6 -0.011625232 -0.006427955 0.011563444 10 1 -0.000081571 0.001808993 -0.001071484 11 1 0.000367037 0.000213287 0.000182477 12 1 0.001532634 -0.001952823 -0.001053949 13 16 -0.010933813 -0.076546750 0.005449988 14 8 -0.000824029 0.006988416 -0.000457352 15 8 -0.003789745 0.070647423 -0.024442035 16 1 -0.006373744 0.005644061 -0.020967847 17 1 -0.003755204 -0.005116850 -0.021880710 18 1 -0.003094340 -0.001517902 0.000849234 19 1 -0.000670264 0.002575780 -0.003692292 ------------------------------------------------------------------- Cartesian Forces: Max 0.091100956 RMS 0.025336978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075019268 RMS 0.015275501 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.56803 -0.03507 0.00252 0.00941 0.01028 Eigenvalues --- 0.01326 0.01899 0.01986 0.02133 0.02398 Eigenvalues --- 0.02724 0.02838 0.03171 0.04095 0.06154 Eigenvalues --- 0.08301 0.08935 0.10295 0.10591 0.10673 Eigenvalues --- 0.10900 0.10951 0.11348 0.11423 0.12437 Eigenvalues --- 0.14844 0.15104 0.15780 0.19194 0.20553 Eigenvalues --- 0.23567 0.25394 0.26331 0.26457 0.26557 Eigenvalues --- 0.27276 0.27565 0.27731 0.28111 0.28357 Eigenvalues --- 0.40574 0.41658 0.43020 0.45873 0.52093 Eigenvalues --- 0.63281 0.63932 0.64983 0.69248 0.72368 Eigenvalues --- 1.69900 Eigenvectors required to have negative eigenvalues: R8 R19 A28 A29 R1 1 0.43332 -0.37766 0.33031 0.31129 -0.22820 D15 D17 D7 D28 D16 1 -0.21407 -0.21106 -0.20506 0.18476 -0.17627 RFO step: Lambda0=1.122472163D-02 Lambda=-6.44444858D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.828 Iteration 1 RMS(Cart)= 0.12193584 RMS(Int)= 0.02059786 Iteration 2 RMS(Cart)= 0.02678397 RMS(Int)= 0.00315053 Iteration 3 RMS(Cart)= 0.00173020 RMS(Int)= 0.00282007 Iteration 4 RMS(Cart)= 0.00000977 RMS(Int)= 0.00282006 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00282006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74001 -0.07502 0.00000 -0.10164 -0.10164 2.63838 R2 2.08571 -0.01244 0.00000 -0.02470 -0.02470 2.06101 R3 2.08425 -0.01174 0.00000 -0.02831 -0.02831 2.05594 R4 2.70489 0.03000 0.00000 0.05233 0.05268 2.75756 R5 2.68355 0.02999 0.00000 0.07485 0.07487 2.75841 R6 2.57391 -0.01460 0.00000 -0.02303 -0.02303 2.55088 R7 2.77466 0.00541 0.00000 0.00712 0.00736 2.78202 R8 4.98077 0.02462 0.00000 0.02503 0.02503 5.00581 R9 2.01879 0.00337 0.00000 0.01221 0.01221 2.03100 R10 2.02783 0.00228 0.00000 0.00973 0.00973 2.03756 R11 2.06172 0.00094 0.00000 -0.00107 -0.00107 2.06065 R12 2.58036 -0.00879 0.00000 -0.02805 -0.02831 2.55205 R13 2.55888 -0.00102 0.00000 -0.01366 -0.01374 2.54514 R14 2.05144 0.00190 0.00000 0.00449 0.00449 2.05593 R15 2.72268 0.01238 0.00000 0.03234 0.03203 2.75471 R16 2.05722 0.00027 0.00000 0.00054 0.00054 2.05776 R17 2.03890 0.00263 0.00000 0.00873 0.00873 2.04763 R18 2.61793 0.01233 0.00000 0.01730 0.01730 2.63523 R19 2.83951 -0.07470 0.00000 -0.08336 -0.08336 2.75615 A1 2.04180 0.01271 0.00000 0.10175 0.08767 2.12946 A2 2.03963 0.01536 0.00000 0.10690 0.09283 2.13246 A3 1.91701 0.00024 0.00000 -0.00106 -0.01711 1.89990 A4 2.14631 0.00210 0.00000 0.00193 0.00129 2.14760 A5 2.04238 0.00422 0.00000 0.01977 0.01902 2.06141 A6 2.09228 -0.00638 0.00000 -0.02411 -0.02340 2.06889 A7 2.15868 0.00464 0.00000 -0.01005 -0.01125 2.14743 A8 2.00866 -0.00052 0.00000 0.01065 0.00945 2.01811 A9 1.66648 0.01338 0.00000 0.00440 0.00273 1.66921 A10 2.11584 -0.00410 0.00000 -0.00025 -0.00042 2.11542 A11 1.31305 -0.00299 0.00000 -0.04922 -0.04845 1.26460 A12 1.74636 -0.00627 0.00000 0.11319 0.11254 1.85890 A13 2.16798 -0.00081 0.00000 -0.00773 -0.00774 2.16024 A14 2.14242 -0.00003 0.00000 0.00055 0.00055 2.14297 A15 1.96966 0.00101 0.00000 0.00678 0.00677 1.97643 A16 2.05606 0.00168 0.00000 -0.00874 -0.00877 2.04729 A17 2.12981 -0.00318 0.00000 -0.00962 -0.00957 2.12024 A18 2.09616 0.00153 0.00000 0.01815 0.01811 2.11427 A19 2.13417 0.00095 0.00000 -0.00077 -0.00022 2.13396 A20 2.03196 -0.00043 0.00000 -0.00214 -0.00241 2.02955 A21 2.11706 -0.00052 0.00000 0.00290 0.00263 2.11968 A22 2.10742 0.00362 0.00000 0.00233 0.00226 2.10968 A23 2.11858 -0.00193 0.00000 0.00389 0.00391 2.12249 A24 2.05699 -0.00173 0.00000 -0.00629 -0.00626 2.05073 A25 2.06429 0.00605 0.00000 0.01947 0.01920 2.08348 A26 2.13999 -0.00324 0.00000 -0.00403 -0.00394 2.13605 A27 2.07730 -0.00281 0.00000 -0.01461 -0.01453 2.06277 A28 2.58755 0.00449 0.00000 0.09671 0.09671 2.68426 A29 1.67710 0.06305 0.00000 0.08135 0.08135 1.75845 D1 -2.76339 -0.01722 0.00000 -0.13583 -0.13940 -2.90278 D2 0.44976 -0.01595 0.00000 -0.09589 -0.09886 0.35091 D3 -0.43828 0.01613 0.00000 0.10744 0.11040 -0.32788 D4 2.77487 0.01740 0.00000 0.14737 0.15094 2.92581 D5 0.31474 0.00130 0.00000 0.12150 0.12119 0.43593 D6 -2.82160 -0.00326 0.00000 0.04533 0.04500 -2.77660 D7 -1.00980 -0.00366 0.00000 0.17714 0.17660 -0.83320 D8 -2.90037 0.00043 0.00000 0.08223 0.08216 -2.81821 D9 0.24647 -0.00414 0.00000 0.00606 0.00597 0.25244 D10 2.05827 -0.00453 0.00000 0.13787 0.13758 2.19584 D11 -0.28011 0.00121 0.00000 -0.03151 -0.03166 -0.31177 D12 2.80972 0.00206 0.00000 -0.03551 -0.03589 2.77383 D13 2.93071 0.00209 0.00000 0.00608 0.00605 2.93676 D14 -0.26265 0.00294 0.00000 0.00207 0.00182 -0.26083 D15 -0.00656 -0.00635 0.00000 -0.01724 -0.01689 -0.02345 D16 3.04396 -0.00380 0.00000 -0.02276 -0.02241 3.02155 D17 3.12948 -0.00150 0.00000 0.06347 0.06345 -3.09026 D18 -0.10319 0.00105 0.00000 0.05795 0.05793 -0.04526 D19 1.50725 0.00679 0.00000 -0.04234 -0.04268 1.46457 D20 -1.72542 0.00934 0.00000 -0.04786 -0.04820 -1.77362 D21 -0.09333 0.00319 0.00000 0.00035 0.00069 -0.09264 D22 3.04873 0.00366 0.00000 -0.00149 -0.00095 3.04779 D23 3.05337 -0.00128 0.00000 -0.07374 -0.07394 2.97943 D24 -0.08775 -0.00081 0.00000 -0.07558 -0.07558 -0.16333 D25 -1.85548 -0.00868 0.00000 -0.06542 -0.06667 -1.92215 D26 1.28658 -0.00821 0.00000 -0.06725 -0.06830 1.21828 D27 -0.07220 0.00085 0.00000 -0.16945 -0.17053 -0.24273 D28 -2.22642 -0.00076 0.00000 -0.16083 -0.16156 -2.38797 D29 1.96494 0.00238 0.00000 -0.13507 -0.13326 1.83168 D30 0.10293 0.00014 0.00000 -0.01281 -0.01262 0.09031 D31 -3.10028 -0.00005 0.00000 0.00274 0.00300 -3.09728 D32 -3.09159 0.00101 0.00000 -0.01771 -0.01783 -3.10942 D33 -0.01162 0.00082 0.00000 -0.00216 -0.00221 -0.01382 D34 -0.05825 -0.00206 0.00000 -0.01772 -0.01789 -0.07613 D35 3.10534 -0.00047 0.00000 -0.01353 -0.01343 3.09191 D36 3.08286 -0.00255 0.00000 -0.01579 -0.01617 3.06669 D37 -0.03674 -0.00096 0.00000 -0.01160 -0.01171 -0.04845 D38 0.05731 0.00038 0.00000 0.02337 0.02359 0.08090 D39 -3.02493 0.00059 0.00000 0.00807 0.00830 -3.01663 D40 -3.10552 -0.00115 0.00000 0.01944 0.01943 -3.08609 D41 0.09542 -0.00094 0.00000 0.00414 0.00414 0.09956 D42 0.28621 0.00677 0.00000 -0.34258 -0.34258 -0.05637 Item Value Threshold Converged? Maximum Force 0.075019 0.000450 NO RMS Force 0.015276 0.000300 NO Maximum Displacement 0.852307 0.001800 NO RMS Displacement 0.138261 0.001200 NO Predicted change in Energy=-3.617453D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.187361 0.148258 -0.685703 2 6 0 -0.914139 0.665194 -0.932627 3 6 0 -0.648796 2.093037 -1.074875 4 6 0 -1.431541 3.045419 -0.524950 5 1 0 0.016433 -1.312848 -0.896845 6 6 0 0.171081 -0.275257 -1.194442 7 6 0 0.591860 2.442395 -1.786242 8 6 0 1.480103 1.510812 -2.182635 9 6 0 1.295054 0.106425 -1.838505 10 1 0 0.755518 3.500718 -1.978100 11 1 0 2.371944 1.776615 -2.748064 12 1 0 2.092115 -0.588090 -2.076079 13 16 0 -2.976315 1.260298 -3.131350 14 8 0 -2.639297 2.561179 -2.758837 15 8 0 -2.806645 -0.188278 -3.124946 16 1 0 -2.340596 -0.883471 -0.367043 17 1 0 -2.995441 0.761440 -0.292435 18 1 0 -2.320230 2.834713 0.041570 19 1 0 -1.174931 4.092558 -0.540121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396169 0.000000 3 C 2.510139 1.459238 0.000000 4 C 2.998440 2.469691 1.349866 0.000000 5 H 2.652568 2.186297 3.474805 4.607539 0.000000 6 C 2.449577 1.459690 2.509046 3.747466 1.090447 7 C 3.768065 2.480954 1.472182 2.459399 3.901794 8 C 4.188991 2.830191 2.469479 3.685187 3.430545 9 C 3.668503 2.452217 2.882414 4.218700 2.129773 10 H 4.644331 3.452675 2.183914 2.664990 4.988564 11 H 5.262332 3.915279 3.467644 4.584604 4.303513 12 H 4.559525 3.451922 3.962758 5.293821 2.494860 13 S 2.800048 3.072637 3.215569 3.516575 4.535486 14 O 3.213148 3.147375 2.648958 2.585230 5.052524 15 O 2.539030 3.019314 3.750134 4.371234 3.768137 16 H 1.090637 2.180144 3.496114 4.035776 2.453699 17 H 1.087955 2.179663 2.809289 2.777842 3.706665 18 H 2.786327 2.762782 2.142481 1.074761 4.852100 19 H 4.074765 3.459610 2.135619 1.078230 5.546622 6 7 8 9 10 6 C 0.000000 7 C 2.812991 0.000000 8 C 2.424893 1.346830 0.000000 9 C 1.350487 2.440076 1.457728 0.000000 10 H 3.900471 1.087952 2.127577 3.439740 0.000000 11 H 3.386403 2.130039 1.088918 2.185526 2.485600 12 H 2.136709 3.393909 2.188905 1.083559 4.302842 13 S 4.001955 3.992310 4.563165 4.609497 4.502893 14 O 4.288464 3.376451 4.290074 4.727784 3.607915 15 O 3.549826 4.501379 4.706492 4.308795 5.254803 16 H 2.713491 4.655621 4.860731 4.045126 5.603797 17 H 3.451843 4.233887 4.915781 4.607356 4.941134 18 H 4.172082 3.460502 4.598079 4.903928 3.739366 19 H 4.617109 2.719817 4.051231 4.865787 2.478849 11 12 13 14 15 11 H 0.000000 12 H 2.474207 0.000000 13 S 5.386777 5.497192 0.000000 14 O 5.072297 5.724537 1.394503 0.000000 15 O 5.551634 5.025717 1.458493 2.778769 0.000000 16 H 5.912136 4.759936 3.555457 4.204226 2.882104 17 H 5.989117 5.557504 2.882475 3.073929 2.993447 18 H 5.560407 5.972337 3.602311 2.831766 4.404758 19 H 4.776917 5.911111 4.240418 3.067929 5.260169 16 17 18 19 16 H 0.000000 17 H 1.772038 0.000000 18 H 3.740624 2.205885 0.000000 19 H 5.113667 3.804202 1.797846 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 -0.587459 -0.884948 1.582679 2 6 0 0.551225 -0.426632 0.917372 3 6 0 0.731821 0.964245 0.514604 4 6 0 0.114694 1.994821 1.130400 5 1 0 1.500025 -2.395981 0.953943 6 6 0 1.539663 -1.411040 0.487688 7 6 0 1.711702 1.193965 -0.559819 8 6 0 2.472966 0.203180 -1.062585 9 6 0 2.425970 -1.138302 -0.494091 10 1 0 1.789435 2.213669 -0.931036 11 1 0 3.161696 0.375498 -1.888237 12 1 0 3.139216 -1.871220 -0.852159 13 16 0 -2.062534 -0.103171 -0.665264 14 8 0 -1.664472 1.230749 -0.582543 15 8 0 -1.864027 -1.539950 -0.512081 16 1 0 -0.619916 -1.861243 2.067741 17 1 0 -1.265272 -0.211268 2.102650 18 1 0 -0.571999 1.877182 1.948766 19 1 0 0.331841 3.025981 0.902066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4641444 0.8278337 0.7150711 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 339.0458748947 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998747 0.044527 -0.022327 -0.004918 Ang= 5.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142224466809E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 1.0004 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 0.049785128 0.022636519 0.035818994 2 6 -0.058087486 -0.034149255 0.004560107 3 6 0.005306683 0.013071830 0.007200592 4 6 0.010434382 -0.003762334 0.004717803 5 1 -0.000911339 0.000224701 0.000158302 6 6 0.006487594 -0.005343781 -0.005328022 7 6 -0.000906694 0.003377065 -0.001404894 8 6 0.003228341 -0.000216722 -0.000929931 9 6 -0.002924867 0.002715595 0.004029157 10 1 -0.000507263 0.001143373 -0.001209703 11 1 0.000390516 -0.000339040 0.000631018 12 1 0.001203950 -0.000816524 -0.001040131 13 16 -0.001913976 -0.057769660 -0.007362272 14 8 -0.001374756 -0.001006943 -0.002738974 15 8 -0.005926698 0.057265568 -0.004186934 16 1 0.000300166 0.002093927 -0.015765700 17 1 0.000362976 -0.000270755 -0.012624023 18 1 -0.002865580 -0.000411345 -0.000794081 19 1 -0.002081078 0.001557782 -0.003731311 ------------------------------------------------------------------- Cartesian Forces: Max 0.058087486 RMS 0.017052908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057584049 RMS 0.010139222 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.54652 0.00174 0.00789 0.00945 0.01052 Eigenvalues --- 0.01361 0.01900 0.02001 0.02129 0.02394 Eigenvalues --- 0.02724 0.02933 0.03171 0.04081 0.06126 Eigenvalues --- 0.08299 0.08948 0.10364 0.10662 0.10771 Eigenvalues --- 0.10940 0.10971 0.11339 0.11428 0.12156 Eigenvalues --- 0.14696 0.15096 0.15743 0.19179 0.20500 Eigenvalues --- 0.23542 0.25401 0.26323 0.26457 0.26557 Eigenvalues --- 0.27261 0.27577 0.27707 0.28105 0.28537 Eigenvalues --- 0.40596 0.41780 0.42955 0.45778 0.51817 Eigenvalues --- 0.63256 0.63928 0.64691 0.69214 0.72373 Eigenvalues --- 1.69679 Eigenvectors required to have negative eigenvalues: R8 R19 A28 A29 R1 1 -0.44831 0.38095 -0.35657 -0.31964 0.23206 D15 D17 D16 D7 D18 1 0.22479 0.20828 0.18872 0.17566 0.17221 RFO step: Lambda0=5.645432412D-03 Lambda=-3.76227575D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13266854 RMS(Int)= 0.02840102 Iteration 2 RMS(Cart)= 0.04302824 RMS(Int)= 0.00333749 Iteration 3 RMS(Cart)= 0.00320418 RMS(Int)= 0.00219055 Iteration 4 RMS(Cart)= 0.00002571 RMS(Int)= 0.00219040 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00219040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63838 -0.05375 0.00000 -0.13205 -0.13205 2.50632 R2 2.06101 -0.00663 0.00000 -0.02012 -0.02012 2.04089 R3 2.05594 -0.00499 0.00000 -0.02386 -0.02386 2.03208 R4 2.75756 0.01212 0.00000 0.03798 0.03823 2.79579 R5 2.75841 0.00596 0.00000 0.02845 0.02841 2.78683 R6 2.55088 -0.00495 0.00000 -0.01114 -0.01114 2.53974 R7 2.78202 0.00150 0.00000 0.00005 0.00016 2.78218 R8 5.00581 0.01574 0.00000 0.03215 0.03215 5.03796 R9 2.03100 0.00203 0.00000 0.01341 0.01341 2.04441 R10 2.03756 0.00107 0.00000 0.00810 0.00810 2.04566 R11 2.06065 -0.00004 0.00000 -0.00131 -0.00131 2.05934 R12 2.55205 0.00043 0.00000 -0.00664 -0.00677 2.54528 R13 2.54514 0.00234 0.00000 0.00216 0.00208 2.54722 R14 2.05593 0.00125 0.00000 0.00394 0.00394 2.05987 R15 2.75471 0.00219 0.00000 0.00802 0.00788 2.76259 R16 2.05776 -0.00009 0.00000 -0.00135 -0.00135 2.05640 R17 2.04763 0.00164 0.00000 0.01018 0.01018 2.05781 R18 2.63523 0.00545 0.00000 0.02153 0.02153 2.65676 R19 2.75615 -0.05758 0.00000 -0.13170 -0.13170 2.62445 A1 2.12946 0.00231 0.00000 0.03195 0.02066 2.15012 A2 2.13246 0.00356 0.00000 0.03919 0.02789 2.16036 A3 1.89990 0.00353 0.00000 0.05699 0.04535 1.94525 A4 2.14760 -0.00285 0.00000 -0.02351 -0.02385 2.12375 A5 2.06141 0.00670 0.00000 0.05540 0.05469 2.11610 A6 2.06889 -0.00378 0.00000 -0.03498 -0.03441 2.03448 A7 2.14743 -0.00099 0.00000 -0.01501 -0.01609 2.13134 A8 2.01811 0.00273 0.00000 0.03060 0.02986 2.04797 A9 1.66921 0.00528 0.00000 -0.01811 -0.02040 1.64881 A10 2.11542 -0.00182 0.00000 -0.01738 -0.01593 2.09950 A11 1.26460 0.00078 0.00000 -0.06178 -0.06050 1.20410 A12 1.85890 -0.00599 0.00000 0.09963 0.09875 1.95765 A13 2.16024 -0.00021 0.00000 -0.00737 -0.00767 2.15257 A14 2.14297 0.00049 0.00000 0.00666 0.00636 2.14933 A15 1.97643 -0.00001 0.00000 0.00431 0.00400 1.98043 A16 2.04729 -0.00048 0.00000 -0.01335 -0.01332 2.03396 A17 2.12024 -0.00104 0.00000 -0.00260 -0.00265 2.11759 A18 2.11427 0.00157 0.00000 0.01574 0.01573 2.13001 A19 2.13396 -0.00170 0.00000 -0.01509 -0.01488 2.11907 A20 2.02955 0.00070 0.00000 0.00837 0.00825 2.03780 A21 2.11968 0.00099 0.00000 0.00673 0.00660 2.12628 A22 2.10968 0.00028 0.00000 -0.00537 -0.00548 2.10420 A23 2.12249 0.00029 0.00000 0.00773 0.00778 2.13027 A24 2.05073 -0.00058 0.00000 -0.00248 -0.00244 2.04829 A25 2.08348 0.00383 0.00000 0.02392 0.02377 2.10725 A26 2.13605 -0.00145 0.00000 -0.00670 -0.00670 2.12935 A27 2.06277 -0.00238 0.00000 -0.01650 -0.01650 2.04627 A28 2.68426 0.00497 0.00000 0.06117 0.06117 2.74542 A29 1.75845 0.03799 0.00000 0.10933 0.10933 1.86778 D1 -2.90278 -0.01162 0.00000 -0.16187 -0.16349 -3.06627 D2 0.35091 -0.01220 0.00000 -0.12731 -0.12802 0.22288 D3 -0.32788 0.00967 0.00000 0.13133 0.13204 -0.19584 D4 2.92581 0.00909 0.00000 0.16589 0.16751 3.09331 D5 0.43593 -0.00158 0.00000 0.07894 0.07849 0.51442 D6 -2.77660 -0.00289 0.00000 0.04992 0.04914 -2.72746 D7 -0.83320 -0.00604 0.00000 0.16318 0.16179 -0.67140 D8 -2.81821 -0.00036 0.00000 0.04974 0.05002 -2.76819 D9 0.25244 -0.00166 0.00000 0.02071 0.02068 0.27312 D10 2.19584 -0.00482 0.00000 0.13398 0.13333 2.32918 D11 -0.31177 0.00140 0.00000 -0.02885 -0.02950 -0.34127 D12 2.77383 0.00251 0.00000 -0.03268 -0.03363 2.74020 D13 2.93676 0.00082 0.00000 0.00371 0.00391 2.94068 D14 -0.26083 0.00194 0.00000 -0.00013 -0.00022 -0.26105 D15 -0.02345 -0.00414 0.00000 0.01198 0.01249 -0.01096 D16 3.02155 -0.00038 0.00000 0.06111 0.06163 3.08318 D17 -3.09026 -0.00294 0.00000 0.04069 0.04088 -3.04937 D18 -0.04526 0.00082 0.00000 0.08982 0.09002 0.04476 D19 1.46457 0.00335 0.00000 -0.04701 -0.04773 1.41685 D20 -1.77362 0.00711 0.00000 0.00212 0.00141 -1.77221 D21 -0.09264 0.00076 0.00000 -0.02386 -0.02348 -0.11612 D22 3.04779 0.00097 0.00000 -0.01400 -0.01336 3.03443 D23 2.97943 -0.00049 0.00000 -0.05225 -0.05232 2.92712 D24 -0.16333 -0.00028 0.00000 -0.04239 -0.04219 -0.20552 D25 -1.92215 -0.00326 0.00000 -0.07281 -0.07509 -1.99724 D26 1.21828 -0.00306 0.00000 -0.06296 -0.06497 1.15331 D27 -0.24273 -0.00823 0.00000 -0.25411 -0.25362 -0.49636 D28 -2.38797 -0.00547 0.00000 -0.24936 -0.25107 -2.63904 D29 1.83168 -0.00486 0.00000 -0.20071 -0.19949 1.63219 D30 0.09031 -0.00019 0.00000 -0.01177 -0.01161 0.07870 D31 -3.09728 -0.00023 0.00000 0.00658 0.00678 -3.09050 D32 -3.10942 0.00090 0.00000 -0.01670 -0.01693 -3.12636 D33 -0.01382 0.00086 0.00000 0.00164 0.00145 -0.01237 D34 -0.07613 -0.00004 0.00000 0.00433 0.00383 -0.07230 D35 3.09191 0.00033 0.00000 0.00976 0.00970 3.10161 D36 3.06669 -0.00026 0.00000 -0.00603 -0.00681 3.05988 D37 -0.04845 0.00011 0.00000 -0.00060 -0.00094 -0.04939 D38 0.08090 -0.00006 0.00000 0.01472 0.01486 0.09576 D39 -3.01663 -0.00004 0.00000 -0.00306 -0.00287 -3.01950 D40 -3.08609 -0.00041 0.00000 0.00966 0.00942 -3.07667 D41 0.09956 -0.00039 0.00000 -0.00812 -0.00831 0.09125 D42 -0.05637 -0.00436 0.00000 -0.42860 -0.42860 -0.48498 Item Value Threshold Converged? Maximum Force 0.057584 0.000450 NO RMS Force 0.010139 0.000300 NO Maximum Displacement 1.068139 0.001800 NO RMS Displacement 0.164386 0.001200 NO Predicted change in Energy=-2.737827D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.115156 0.175630 -0.619117 2 6 0 -0.891595 0.631054 -0.852634 3 6 0 -0.627264 2.069590 -1.075282 4 6 0 -1.385992 3.029825 -0.519817 5 1 0 0.106147 -1.315741 -0.738972 6 6 0 0.236275 -0.290380 -1.084325 7 6 0 0.585556 2.425275 -1.830345 8 6 0 1.490511 1.491875 -2.186359 9 6 0 1.337077 0.104250 -1.752648 10 1 0 0.718115 3.478454 -2.078187 11 1 0 2.371841 1.737078 -2.775693 12 1 0 2.156002 -0.579592 -1.970642 13 16 0 -3.163146 1.253695 -3.120089 14 8 0 -2.848884 2.472090 -2.492959 15 8 0 -2.930789 0.008796 -3.690181 16 1 0 -2.327143 -0.857551 -0.386787 17 1 0 -2.957406 0.808215 -0.402826 18 1 0 -2.238504 2.822179 0.113049 19 1 0 -1.176827 4.086374 -0.628413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326289 0.000000 3 C 2.451325 1.479470 0.000000 4 C 2.947537 2.471700 1.343972 0.000000 5 H 2.678197 2.190529 3.480153 4.599832 0.000000 6 C 2.441887 1.474724 2.513014 3.738206 1.089756 7 C 3.717772 2.521334 1.472266 2.443352 3.926339 8 C 4.146032 2.862563 2.460329 3.662911 3.448783 9 C 3.634268 2.460595 2.860074 4.182579 2.135206 10 H 4.589658 3.492970 2.191064 2.656511 5.015208 11 H 5.217479 3.946070 3.463610 4.569626 4.312924 12 H 4.543102 3.464600 3.945429 5.261037 2.502166 13 S 2.918111 3.269400 3.358217 3.615845 4.791659 14 O 3.053419 3.148183 2.665972 2.518812 5.114327 15 O 3.181905 3.549251 4.048554 4.643729 4.437004 16 H 1.079990 2.119848 3.454239 4.001894 2.500974 17 H 1.075328 2.121624 2.733647 2.723708 3.742932 18 H 2.748728 2.747315 2.138835 1.081857 4.831740 19 H 4.021749 3.474316 2.137552 1.082515 5.553476 6 7 8 9 10 6 C 0.000000 7 C 2.837839 0.000000 8 C 2.442134 1.347933 0.000000 9 C 1.346905 2.440897 1.461899 0.000000 10 H 3.927345 1.090038 2.134196 3.445917 0.000000 11 H 3.395874 2.134974 1.088202 2.187118 2.500743 12 H 2.134140 3.393407 2.186410 1.088945 4.306602 13 S 4.252596 4.133861 4.752379 4.841811 4.593398 14 O 4.374208 3.498089 4.459279 4.865901 3.729382 15 O 4.112211 4.654357 4.899887 4.688051 5.286922 16 H 2.716497 4.620024 4.830398 4.027052 5.561957 17 H 3.445425 4.147925 4.840697 4.556333 4.842155 18 H 4.152862 3.451033 4.578486 4.863409 3.738156 19 H 4.621763 2.703680 4.034019 4.841583 2.462157 11 12 13 14 15 11 H 0.000000 12 H 2.462043 0.000000 13 S 5.566718 5.742431 0.000000 14 O 5.279787 5.885105 1.405895 0.000000 15 O 5.651648 5.401709 1.388801 2.740049 0.000000 16 H 5.875324 4.762819 3.553477 3.974252 3.468048 17 H 5.907128 5.525486 2.761214 2.673745 3.383264 18 H 5.547753 5.935108 3.710565 2.699334 4.781103 19 H 4.766870 5.889021 4.263565 2.979634 5.392351 16 17 18 19 16 H 0.000000 17 H 1.781085 0.000000 18 H 3.714580 2.199773 0.000000 19 H 5.081733 3.737336 1.809728 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 -0.377696 -0.608954 1.740035 2 6 0 0.686046 -0.304522 1.008724 3 6 0 0.811385 1.001821 0.325651 4 6 0 0.240424 2.118441 0.808792 5 1 0 1.736188 -2.200511 1.326289 6 6 0 1.709738 -1.316815 0.689147 7 6 0 1.698927 1.069234 -0.847077 8 6 0 2.471972 0.024314 -1.204102 9 6 0 2.518240 -1.182035 -0.379644 10 1 0 1.705488 2.006029 -1.404351 11 1 0 3.104187 0.049505 -2.089457 12 1 0 3.245869 -1.944799 -0.652677 13 16 0 -2.220494 -0.193800 -0.484175 14 8 0 -1.763585 1.129299 -0.353085 15 8 0 -2.141377 -1.557928 -0.732493 16 1 0 -0.465079 -1.526241 2.303355 17 1 0 -1.126066 0.105432 2.033163 18 1 0 -0.351757 2.139527 1.713938 19 1 0 0.364546 3.091981 0.352008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4761786 0.7500724 0.6680678 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 335.7520769333 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998114 0.055598 -0.025936 0.002220 Ang= 7.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.156400426005E-02 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 1.0000 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 -0.016925625 -0.010438456 0.023577562 2 6 0.018790037 0.003254378 -0.015549862 3 6 0.010435921 0.006919138 0.009076646 4 6 0.002879088 0.001993421 0.005397839 5 1 0.000343082 0.000556834 0.000300425 6 6 -0.000626596 -0.001143469 -0.001425464 7 6 -0.000607488 -0.002177189 -0.002843505 8 6 0.000885135 -0.000782500 0.001613247 9 6 0.000529356 0.001970279 0.000390615 10 1 -0.000901166 -0.000524564 -0.000952719 11 1 0.000150698 -0.000140861 0.000628505 12 1 -0.000162917 0.000140753 -0.000229866 13 16 -0.004239867 0.011063072 0.005100317 14 8 -0.005337438 -0.009769736 -0.011343574 15 8 0.003070506 -0.000144890 -0.001696498 16 1 -0.001281492 -0.002504694 -0.005555807 17 1 -0.004060118 0.001872479 -0.002599597 18 1 -0.000932733 0.000770077 -0.002115919 19 1 -0.002008385 -0.000914072 -0.001772344 ------------------------------------------------------------------- Cartesian Forces: Max 0.023577562 RMS 0.006456949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027059338 RMS 0.003915776 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.54677 0.00181 0.00937 0.01023 0.01303 Eigenvalues --- 0.01890 0.01981 0.02125 0.02387 0.02656 Eigenvalues --- 0.02725 0.03167 0.03942 0.04074 0.06395 Eigenvalues --- 0.08320 0.08942 0.10345 0.10652 0.10721 Eigenvalues --- 0.10892 0.10956 0.11322 0.11413 0.11949 Eigenvalues --- 0.14545 0.15080 0.15719 0.19092 0.20542 Eigenvalues --- 0.23472 0.25479 0.26335 0.26462 0.26558 Eigenvalues --- 0.27270 0.27574 0.27728 0.28108 0.28588 Eigenvalues --- 0.40694 0.41772 0.43067 0.45762 0.52058 Eigenvalues --- 0.63240 0.64240 0.65790 0.69180 0.72383 Eigenvalues --- 1.69916 Eigenvectors required to have negative eigenvalues: R8 R19 A28 A29 R1 1 -0.44712 0.38059 -0.35696 -0.31935 0.23359 D15 D17 D16 D28 D18 1 0.22472 0.20934 0.18924 -0.17663 0.17386 RFO step: Lambda0=2.169858282D-07 Lambda=-6.59728707D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07468513 RMS(Int)= 0.00383769 Iteration 2 RMS(Cart)= 0.00563944 RMS(Int)= 0.00148105 Iteration 3 RMS(Cart)= 0.00002046 RMS(Int)= 0.00148096 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00148096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50632 0.02706 0.00000 0.04354 0.04354 2.54986 R2 2.04089 0.00145 0.00000 -0.00233 -0.00233 2.03856 R3 2.03208 0.00376 0.00000 0.00570 0.00570 2.03777 R4 2.79579 0.00851 0.00000 -0.00956 -0.00939 2.78641 R5 2.78683 0.00060 0.00000 -0.00554 -0.00543 2.78140 R6 2.53974 0.00198 0.00000 -0.00054 -0.00054 2.53919 R7 2.78218 0.00029 0.00000 -0.00637 -0.00658 2.77559 R8 5.03796 0.00982 0.00000 0.15366 0.15366 5.19161 R9 2.04441 -0.00065 0.00000 0.00268 0.00268 2.04709 R10 2.04566 -0.00110 0.00000 -0.00022 -0.00022 2.04544 R11 2.05934 -0.00047 0.00000 -0.00277 -0.00277 2.05657 R12 2.54528 0.00001 0.00000 0.00103 0.00117 2.54645 R13 2.54722 -0.00053 0.00000 -0.00003 -0.00024 2.54698 R14 2.05987 -0.00040 0.00000 0.00108 0.00108 2.06096 R15 2.76259 -0.00215 0.00000 -0.00369 -0.00369 2.75890 R16 2.05640 -0.00025 0.00000 -0.00038 -0.00038 2.05603 R17 2.05781 -0.00016 0.00000 -0.00025 -0.00025 2.05756 R18 2.65676 -0.01072 0.00000 -0.01596 -0.01596 2.64079 R19 2.62445 0.00134 0.00000 0.00495 0.00495 2.62940 A1 2.15012 0.00055 0.00000 0.00579 0.00070 2.15082 A2 2.16036 0.00125 0.00000 -0.00664 -0.01173 2.14862 A3 1.94525 -0.00011 0.00000 0.04197 0.03686 1.98211 A4 2.12375 0.00513 0.00000 -0.00349 -0.00518 2.11857 A5 2.11610 -0.00268 0.00000 0.00019 -0.00158 2.11452 A6 2.03448 -0.00222 0.00000 0.01597 0.01488 2.04936 A7 2.13134 0.00158 0.00000 0.06008 0.05579 2.18713 A8 2.04797 -0.00144 0.00000 -0.02585 -0.02730 2.02067 A9 1.64881 0.00249 0.00000 -0.02118 -0.01709 1.63173 A10 2.09950 -0.00008 0.00000 -0.02444 -0.02417 2.07533 A11 1.20410 0.00089 0.00000 -0.08887 -0.08606 1.11804 A12 1.95765 -0.00343 0.00000 0.03593 0.03379 1.99144 A13 2.15257 0.00066 0.00000 -0.00616 -0.00741 2.14516 A14 2.14933 0.00015 0.00000 0.00532 0.00407 2.15340 A15 1.98043 -0.00071 0.00000 0.00443 0.00318 1.98361 A16 2.03396 -0.00055 0.00000 0.00379 0.00386 2.03782 A17 2.11759 0.00121 0.00000 -0.00889 -0.00910 2.10848 A18 2.13001 -0.00061 0.00000 0.00586 0.00589 2.13590 A19 2.11907 0.00132 0.00000 0.00931 0.00846 2.12753 A20 2.03780 -0.00090 0.00000 0.00023 0.00063 2.03843 A21 2.12628 -0.00042 0.00000 -0.00964 -0.00927 2.11702 A22 2.10420 0.00029 0.00000 0.00133 0.00063 2.10483 A23 2.13027 0.00005 0.00000 -0.00141 -0.00113 2.12914 A24 2.04829 -0.00034 0.00000 0.00054 0.00082 2.04911 A25 2.10725 0.00080 0.00000 -0.00574 -0.00600 2.10125 A26 2.12935 -0.00026 0.00000 0.00308 0.00314 2.13249 A27 2.04627 -0.00054 0.00000 0.00309 0.00315 2.04942 A28 2.74542 -0.00707 0.00000 -0.06019 -0.06019 2.68523 A29 1.86778 0.00675 0.00000 -0.00532 -0.00532 1.86246 D1 -3.06627 -0.00430 0.00000 -0.10754 -0.10815 3.10876 D2 0.22288 -0.00605 0.00000 -0.21376 -0.21340 0.00949 D3 -0.19584 0.00383 0.00000 0.09803 0.09767 -0.09817 D4 3.09331 0.00208 0.00000 -0.00819 -0.00757 3.08574 D5 0.51442 -0.00206 0.00000 -0.12367 -0.12557 0.38885 D6 -2.72746 -0.00144 0.00000 -0.01366 -0.01371 -2.74117 D7 -0.67140 -0.00447 0.00000 0.00623 0.00599 -0.66542 D8 -2.76819 -0.00046 0.00000 -0.02335 -0.02535 -2.79354 D9 0.27312 0.00016 0.00000 0.08666 0.08650 0.35963 D10 2.32918 -0.00287 0.00000 0.10655 0.10620 2.43538 D11 -0.34127 0.00153 0.00000 0.05767 0.05743 -0.28384 D12 2.74020 0.00247 0.00000 0.07191 0.07102 2.81121 D13 2.94068 -0.00074 0.00000 -0.04185 -0.04223 2.89845 D14 -0.26105 0.00020 0.00000 -0.02761 -0.02864 -0.28968 D15 -0.01096 -0.00211 0.00000 -0.00551 -0.00333 -0.01429 D16 3.08318 0.00065 0.00000 0.09350 0.09564 -3.10437 D17 -3.04937 -0.00268 0.00000 -0.11881 -0.11841 3.11540 D18 0.04476 0.00009 0.00000 -0.01980 -0.01944 0.02532 D19 1.41685 0.00092 0.00000 -0.12251 -0.12503 1.29181 D20 -1.77221 0.00369 0.00000 -0.02350 -0.02606 -1.79826 D21 -0.11612 -0.00098 0.00000 -0.10255 -0.10145 -0.21757 D22 3.03443 -0.00070 0.00000 -0.09021 -0.08857 2.94586 D23 2.92712 -0.00027 0.00000 0.01047 0.00769 2.93481 D24 -0.20552 0.00001 0.00000 0.02281 0.02057 -0.18495 D25 -1.99724 -0.00098 0.00000 -0.08445 -0.08547 -2.08270 D26 1.15331 -0.00070 0.00000 -0.07211 -0.07258 1.08073 D27 -0.49636 -0.00139 0.00000 -0.07250 -0.07146 -0.56782 D28 -2.63904 -0.00195 0.00000 -0.15983 -0.16111 -2.80015 D29 1.63219 -0.00290 0.00000 -0.10057 -0.10034 1.53185 D30 0.07870 -0.00009 0.00000 -0.02523 -0.02495 0.05375 D31 -3.09050 -0.00017 0.00000 -0.00620 -0.00573 -3.09623 D32 -3.12636 0.00091 0.00000 -0.01031 -0.01069 -3.13705 D33 -0.01237 0.00082 0.00000 0.00872 0.00853 -0.00385 D34 -0.07230 0.00084 0.00000 0.05697 0.05668 -0.01562 D35 3.10161 0.00076 0.00000 0.03956 0.03980 3.14141 D36 3.05988 0.00054 0.00000 0.04406 0.04328 3.10316 D37 -0.04939 0.00047 0.00000 0.02665 0.02640 -0.02300 D38 0.09576 0.00001 0.00000 0.00901 0.00958 0.10534 D39 -3.01950 0.00008 0.00000 -0.00915 -0.00876 -3.02826 D40 -3.07667 0.00008 0.00000 0.02559 0.02567 -3.05100 D41 0.09125 0.00016 0.00000 0.00743 0.00733 0.09859 D42 -0.48498 -0.00183 0.00000 0.04132 0.04132 -0.44365 Item Value Threshold Converged? Maximum Force 0.027059 0.000450 NO RMS Force 0.003916 0.000300 NO Maximum Displacement 0.274404 0.001800 NO RMS Displacement 0.077022 0.001200 NO Predicted change in Energy=-4.230385D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.098522 0.143578 -0.588977 2 6 0 -0.863893 0.608309 -0.872524 3 6 0 -0.607429 2.049747 -1.047574 4 6 0 -1.372023 3.039871 -0.557128 5 1 0 0.138581 -1.331864 -0.718024 6 6 0 0.268598 -0.310627 -1.070942 7 6 0 0.580541 2.395620 -1.839038 8 6 0 1.513984 1.478095 -2.160609 9 6 0 1.383004 0.095463 -1.710484 10 1 0 0.684759 3.438980 -2.138990 11 1 0 2.394439 1.732599 -2.746935 12 1 0 2.216932 -0.576713 -1.906085 13 16 0 -3.272271 1.322658 -3.067054 14 8 0 -2.987838 2.486513 -2.347750 15 8 0 -2.928517 0.148100 -3.729090 16 1 0 -2.325524 -0.905778 -0.483894 17 1 0 -2.939010 0.788699 -0.388427 18 1 0 -2.274378 2.858751 0.014213 19 1 0 -1.172617 4.089120 -0.732914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349327 0.000000 3 C 2.463158 1.474503 0.000000 4 C 2.986190 2.504030 1.343684 0.000000 5 H 2.682948 2.189313 3.478566 4.628161 0.000000 6 C 2.458017 1.471852 2.517804 3.765831 1.088292 7 C 3.716413 2.492994 1.468781 2.422985 3.917414 8 C 4.159467 2.840773 2.462931 3.652305 3.445091 9 C 3.658021 2.452291 2.867141 4.194036 2.137950 10 H 4.583543 3.466260 2.188815 2.625248 5.007834 11 H 5.231488 3.923541 3.464047 4.548675 4.312344 12 H 4.569106 3.458902 3.951247 5.270670 2.510236 13 S 2.984759 3.335648 3.421746 3.586014 4.919181 14 O 3.061620 3.196105 2.747284 2.474548 5.197163 15 O 3.247957 3.554495 4.024206 4.565781 4.545756 16 H 1.078758 2.140061 3.464782 4.059886 2.511609 17 H 1.078343 2.138458 2.731481 2.748033 3.751931 18 H 2.786921 2.800047 2.135556 1.083273 4.890787 19 H 4.055283 3.497263 2.139507 1.082399 5.577322 6 7 8 9 10 6 C 0.000000 7 C 2.830381 0.000000 8 C 2.436779 1.347804 0.000000 9 C 1.347525 2.439507 1.459945 0.000000 10 H 3.920902 1.090611 2.129120 3.442421 0.000000 11 H 3.391597 2.134034 1.088003 2.185736 2.490851 12 H 2.136415 3.393676 2.186586 1.088814 4.304369 13 S 4.380621 4.183711 4.873812 5.001787 4.582380 14 O 4.478684 3.605604 4.617177 5.022697 3.799834 15 O 4.183028 4.575711 4.895389 4.760961 5.139462 16 H 2.725491 4.602267 4.820379 4.032393 5.538779 17 H 3.458771 4.132035 4.842010 4.572551 4.818731 18 H 4.205859 3.435054 4.581239 4.897630 3.705326 19 H 4.642105 2.676755 4.009188 4.841088 2.418590 11 12 13 14 15 11 H 0.000000 12 H 2.464034 0.000000 13 S 5.690530 5.923412 0.000000 14 O 5.449462 6.055415 1.397448 0.000000 15 O 5.639958 5.506755 1.391418 2.716578 0.000000 16 H 5.861778 4.771249 3.540477 3.926864 3.464903 17 H 5.907554 5.545392 2.751585 2.593049 3.401544 18 H 5.539857 5.971752 3.584631 2.495286 4.667745 19 H 4.725818 5.885182 4.184504 2.910510 5.252799 16 17 18 19 16 H 0.000000 17 H 1.804641 0.000000 18 H 3.797684 2.211102 0.000000 19 H 5.132272 3.759202 1.812701 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 -0.319980 -0.708557 1.731993 2 6 0 0.727811 -0.343481 0.964181 3 6 0 0.803728 0.997575 0.355933 4 6 0 0.150350 2.087077 0.793618 5 1 0 1.879328 -2.178048 1.282717 6 6 0 1.814002 -1.288661 0.658937 7 6 0 1.661131 1.112944 -0.831024 8 6 0 2.520669 0.137451 -1.186250 9 6 0 2.643373 -1.074318 -0.381267 10 1 0 1.585799 2.037927 -1.403880 11 1 0 3.156352 0.221255 -2.065247 12 1 0 3.427700 -1.779179 -0.652414 13 16 0 -2.285299 -0.226057 -0.461976 14 8 0 -1.887113 1.085771 -0.191024 15 8 0 -2.069146 -1.536604 -0.876451 16 1 0 -0.420323 -1.690560 2.167105 17 1 0 -1.106880 -0.028414 2.016629 18 1 0 -0.516491 2.070132 1.647150 19 1 0 0.202873 3.050286 0.302643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5080021 0.7241005 0.6494841 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 334.9043316744 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999680 -0.018770 -0.001650 -0.016873 Ang= -2.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.475971503471E-02 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006410775 -0.000095575 0.002849381 2 6 -0.010680967 -0.006192588 0.006340578 3 6 0.007586576 0.007161972 -0.001590637 4 6 -0.003553388 -0.002160814 0.002984867 5 1 0.000225393 0.000126930 0.000210303 6 6 -0.000852883 0.000214166 -0.003869684 7 6 0.006522717 0.000589727 -0.001782107 8 6 0.001066766 -0.000349971 0.000138679 9 6 0.000394843 0.000192138 0.000411062 10 1 -0.000507229 -0.000238477 -0.000311727 11 1 0.000007857 -0.000248731 0.000033506 12 1 -0.000048556 0.000259541 0.000258443 13 16 -0.005739229 0.000930662 0.000040112 14 8 -0.003251662 -0.000239475 -0.006251479 15 8 0.002509167 0.000631695 -0.001243242 16 1 0.000034187 0.000036402 -0.000112440 17 1 -0.000851067 -0.000515155 0.000474676 18 1 0.001163395 0.001176926 0.000852227 19 1 -0.000436695 -0.001279373 0.000567482 ------------------------------------------------------------------- Cartesian Forces: Max 0.010680967 RMS 0.003084283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009354421 RMS 0.002353187 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.54601 0.00857 0.00885 0.01032 0.01348 Eigenvalues --- 0.01867 0.02002 0.02175 0.02406 0.02532 Eigenvalues --- 0.02727 0.03164 0.03821 0.04047 0.06553 Eigenvalues --- 0.08310 0.08944 0.10284 0.10603 0.10687 Eigenvalues --- 0.10853 0.10959 0.11329 0.11409 0.11905 Eigenvalues --- 0.14616 0.15096 0.15622 0.19010 0.20461 Eigenvalues --- 0.23511 0.25478 0.26323 0.26457 0.26556 Eigenvalues --- 0.27270 0.27562 0.27713 0.28112 0.28555 Eigenvalues --- 0.40659 0.41784 0.43109 0.45748 0.52052 Eigenvalues --- 0.63248 0.64162 0.65886 0.69202 0.72415 Eigenvalues --- 1.69793 Eigenvectors required to have negative eigenvalues: R8 R19 A28 A29 R1 1 -0.45229 0.38038 -0.35532 -0.31920 0.23247 D15 D17 D16 D28 D18 1 0.22618 0.21379 0.18719 -0.17709 0.17480 RFO step: Lambda0=6.357386593D-05 Lambda=-2.23285799D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03876005 RMS(Int)= 0.00091637 Iteration 2 RMS(Cart)= 0.00126744 RMS(Int)= 0.00011571 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00011570 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54986 -0.00425 0.00000 -0.01282 -0.01282 2.53704 R2 2.03856 -0.00005 0.00000 0.00046 0.00046 2.03902 R3 2.03777 0.00044 0.00000 0.00037 0.00037 2.03815 R4 2.78641 0.00765 0.00000 0.01345 0.01348 2.79989 R5 2.78140 0.00064 0.00000 0.00359 0.00366 2.78506 R6 2.53919 0.00155 0.00000 -0.00523 -0.00523 2.53397 R7 2.77559 0.00607 0.00000 0.00701 0.00697 2.78256 R8 5.19161 0.00935 0.00000 0.09688 0.09688 5.28849 R9 2.04709 -0.00072 0.00000 -0.00301 -0.00301 2.04408 R10 2.04544 -0.00141 0.00000 -0.00367 -0.00367 2.04176 R11 2.05657 -0.00008 0.00000 0.00130 0.00130 2.05787 R12 2.54645 0.00078 0.00000 0.00160 0.00164 2.54810 R13 2.54698 0.00026 0.00000 -0.00024 -0.00031 2.54667 R14 2.06096 -0.00019 0.00000 -0.00130 -0.00130 2.05965 R15 2.75890 -0.00024 0.00000 -0.00401 -0.00404 2.75486 R16 2.05603 -0.00007 0.00000 -0.00012 -0.00012 2.05591 R17 2.05756 -0.00024 0.00000 -0.00081 -0.00081 2.05676 R18 2.64079 -0.00002 0.00000 -0.00649 -0.00649 2.63431 R19 2.62940 0.00068 0.00000 -0.00217 -0.00217 2.62723 A1 2.15082 -0.00072 0.00000 -0.00550 -0.00566 2.14516 A2 2.14862 0.00135 0.00000 0.01053 0.01037 2.15900 A3 1.98211 -0.00063 0.00000 -0.00328 -0.00343 1.97868 A4 2.11857 0.00603 0.00000 0.02503 0.02507 2.14364 A5 2.11452 -0.00242 0.00000 -0.01037 -0.01031 2.10420 A6 2.04936 -0.00360 0.00000 -0.01526 -0.01547 2.03389 A7 2.18713 -0.00392 0.00000 -0.02923 -0.02910 2.15803 A8 2.02067 0.00082 0.00000 0.00562 0.00542 2.02610 A9 1.63173 0.00151 0.00000 -0.00740 -0.00745 1.62428 A10 2.07533 0.00312 0.00000 0.02348 0.02348 2.09881 A11 1.11804 0.00069 0.00000 -0.01319 -0.01323 1.10481 A12 1.99144 -0.00212 0.00000 0.00217 0.00231 1.99375 A13 2.14516 0.00125 0.00000 0.01206 0.01206 2.15722 A14 2.15340 -0.00025 0.00000 0.00025 0.00025 2.15365 A15 1.98361 -0.00096 0.00000 -0.01217 -0.01218 1.97144 A16 2.03782 -0.00112 0.00000 -0.00156 -0.00161 2.03621 A17 2.10848 0.00241 0.00000 0.01276 0.01262 2.12110 A18 2.13590 -0.00125 0.00000 -0.01019 -0.01025 2.12564 A19 2.12753 -0.00055 0.00000 -0.00117 -0.00145 2.12608 A20 2.03843 0.00003 0.00000 -0.00600 -0.00586 2.03257 A21 2.11702 0.00052 0.00000 0.00723 0.00737 2.12439 A22 2.10483 -0.00025 0.00000 -0.00190 -0.00219 2.10264 A23 2.12914 0.00037 0.00000 0.00122 0.00133 2.13048 A24 2.04911 -0.00012 0.00000 0.00083 0.00095 2.05006 A25 2.10125 0.00159 0.00000 0.00166 0.00149 2.10274 A26 2.13249 -0.00074 0.00000 -0.00155 -0.00149 2.13100 A27 2.04942 -0.00085 0.00000 -0.00004 0.00002 2.04944 A28 2.68523 -0.00600 0.00000 -0.01340 -0.01340 2.67183 A29 1.86246 0.00620 0.00000 -0.00349 -0.00349 1.85897 D1 3.10876 0.00007 0.00000 -0.02541 -0.02545 3.08331 D2 0.00949 -0.00027 0.00000 -0.00773 -0.00770 0.00179 D3 -0.09817 -0.00005 0.00000 0.00938 0.00935 -0.08882 D4 3.08574 -0.00039 0.00000 0.02707 0.02710 3.11284 D5 0.38885 -0.00022 0.00000 0.00535 0.00556 0.39441 D6 -2.74117 -0.00228 0.00000 0.01809 0.01814 -2.72304 D7 -0.66542 -0.00358 0.00000 0.01817 0.01825 -0.64716 D8 -2.79354 0.00012 0.00000 -0.01163 -0.01145 -2.80499 D9 0.35963 -0.00193 0.00000 0.00111 0.00112 0.36075 D10 2.43538 -0.00323 0.00000 0.00119 0.00124 2.43662 D11 -0.28384 0.00090 0.00000 -0.00420 -0.00410 -0.28795 D12 2.81121 0.00183 0.00000 0.01923 0.01955 2.83076 D13 2.89845 0.00035 0.00000 0.01186 0.01162 2.91006 D14 -0.28968 0.00127 0.00000 0.03529 0.03527 -0.25441 D15 -0.01429 -0.00174 0.00000 0.02802 0.02793 0.01364 D16 -3.10437 -0.00263 0.00000 0.02481 0.02472 -3.07964 D17 3.11540 0.00036 0.00000 0.01479 0.01473 3.13013 D18 0.02532 -0.00054 0.00000 0.01158 0.01152 0.03685 D19 1.29181 0.00372 0.00000 0.02651 0.02666 1.31847 D20 -1.79826 0.00282 0.00000 0.02330 0.02345 -1.77481 D21 -0.21757 0.00093 0.00000 -0.04365 -0.04362 -0.26120 D22 2.94586 0.00070 0.00000 -0.04695 -0.04703 2.89882 D23 2.93481 -0.00093 0.00000 -0.03141 -0.03114 2.90367 D24 -0.18495 -0.00117 0.00000 -0.03471 -0.03455 -0.21950 D25 -2.08270 -0.00013 0.00000 -0.03910 -0.03898 -2.12168 D26 1.08073 -0.00036 0.00000 -0.04240 -0.04239 1.03834 D27 -0.56782 -0.00424 0.00000 -0.05590 -0.05578 -0.62360 D28 -2.80015 0.00135 0.00000 -0.03042 -0.03045 -2.83060 D29 1.53185 -0.00316 0.00000 -0.05285 -0.05294 1.47891 D30 0.05375 0.00018 0.00000 -0.03210 -0.03224 0.02151 D31 -3.09623 -0.00039 0.00000 -0.02096 -0.02115 -3.11738 D32 -3.13705 0.00117 0.00000 -0.00704 -0.00709 3.13904 D33 -0.00385 0.00060 0.00000 0.00409 0.00400 0.00015 D34 -0.01562 -0.00019 0.00000 0.04539 0.04534 0.02972 D35 3.14141 -0.00010 0.00000 0.03365 0.03349 -3.10829 D36 3.10316 0.00005 0.00000 0.04866 0.04876 -3.13126 D37 -0.02300 0.00014 0.00000 0.03693 0.03690 0.01391 D38 0.10534 -0.00015 0.00000 -0.00637 -0.00660 0.09874 D39 -3.02826 0.00039 0.00000 -0.01698 -0.01718 -3.04544 D40 -3.05100 -0.00023 0.00000 0.00484 0.00473 -3.04627 D41 0.09859 0.00031 0.00000 -0.00577 -0.00585 0.09273 D42 -0.44365 -0.00186 0.00000 -0.07230 -0.07230 -0.51595 Item Value Threshold Converged? Maximum Force 0.009354 0.000450 NO RMS Force 0.002353 0.000300 NO Maximum Displacement 0.170448 0.001800 NO RMS Displacement 0.039096 0.001200 NO Predicted change in Energy=-1.141165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.085968 0.134024 -0.560594 2 6 0 -0.865601 0.612185 -0.851267 3 6 0 -0.594746 2.055325 -1.049329 4 6 0 -1.368822 3.031449 -0.553295 5 1 0 0.142255 -1.327494 -0.708622 6 6 0 0.267901 -0.305577 -1.063264 7 6 0 0.583706 2.386599 -1.867661 8 6 0 1.528955 1.470278 -2.155737 9 6 0 1.392449 0.095698 -1.689792 10 1 0 0.660468 3.417297 -2.213637 11 1 0 2.416355 1.718092 -2.734289 12 1 0 2.226151 -0.580121 -1.870896 13 16 0 -3.307004 1.348271 -3.083139 14 8 0 -3.043439 2.492500 -2.331774 15 8 0 -2.923408 0.233015 -3.819287 16 1 0 -2.295618 -0.920322 -0.467605 17 1 0 -2.944058 0.759222 -0.370701 18 1 0 -2.251565 2.849755 0.044859 19 1 0 -1.199195 4.080924 -0.746196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342544 0.000000 3 C 2.480726 1.481635 0.000000 4 C 2.984865 2.488947 1.340918 0.000000 5 H 2.668881 2.190542 3.478896 4.616044 0.000000 6 C 2.446758 1.473790 2.513605 3.751623 1.088977 7 C 3.729568 2.506410 1.472467 2.440441 3.915704 8 C 4.171058 2.858647 2.465061 3.660900 3.441599 9 C 3.657314 2.463468 2.863437 4.187466 2.133344 10 H 4.588609 3.471828 2.187725 2.650213 5.004663 11 H 5.244533 3.942085 3.466921 4.561710 4.307023 12 H 4.563032 3.467011 3.946898 5.263396 2.500414 13 S 3.054269 3.388735 3.463041 3.604130 4.969450 14 O 3.101006 3.235810 2.798551 2.501559 5.232172 15 O 3.366034 3.631457 4.051684 4.573256 4.637856 16 H 1.079002 2.130897 3.476470 4.059900 2.483366 17 H 1.078540 2.138351 2.767613 2.770870 3.740842 18 H 2.787326 2.780406 2.138555 1.081682 4.873143 19 H 4.049548 3.486327 2.135486 1.080455 5.572423 6 7 8 9 10 6 C 0.000000 7 C 2.827473 0.000000 8 C 2.436682 1.347639 0.000000 9 C 1.348395 2.435966 1.457809 0.000000 10 H 3.916281 1.089921 2.132723 3.441399 0.000000 11 H 3.391669 2.134607 1.087939 2.184380 2.498302 12 H 2.135974 3.391027 2.184342 1.088388 4.306760 13 S 4.426630 4.206321 4.925592 5.059171 4.558260 14 O 4.517004 3.658250 4.688573 5.082706 3.819441 15 O 4.250904 4.554845 4.911390 4.814584 5.055880 16 H 2.702656 4.602868 4.815819 4.015953 5.531908 17 H 3.454000 4.163455 4.868244 4.580999 4.842972 18 H 4.187095 3.451232 4.586710 4.885968 3.728651 19 H 4.636194 2.703175 4.030519 4.846547 2.460107 11 12 13 14 15 11 H 0.000000 12 H 2.462399 0.000000 13 S 5.745894 5.983647 0.000000 14 O 5.529111 6.117351 1.394014 0.000000 15 O 5.647631 5.565552 1.390271 2.707835 0.000000 16 H 5.856771 4.746721 3.606997 3.960014 3.599732 17 H 5.936329 5.547565 2.799290 2.619148 3.488561 18 H 5.549216 5.956854 3.626675 2.530431 4.714903 19 H 4.754754 5.892647 4.167920 2.904890 5.217585 16 17 18 19 16 H 0.000000 17 H 1.802978 0.000000 18 H 3.805002 2.241108 0.000000 19 H 5.127594 3.770842 1.802507 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 -0.260881 -0.695267 1.775788 2 6 0 0.756723 -0.319305 0.984865 3 6 0 0.816477 1.008212 0.329600 4 6 0 0.149927 2.084996 0.770406 5 1 0 1.934051 -2.138652 1.304788 6 6 0 1.846599 -1.259481 0.668170 7 6 0 1.642591 1.093518 -0.886301 8 6 0 2.530575 0.133121 -1.210727 9 6 0 2.675442 -1.052597 -0.375088 10 1 0 1.510847 1.983568 -1.501430 11 1 0 3.164626 0.206479 -2.091755 12 1 0 3.469232 -1.752018 -0.630620 13 16 0 -2.318839 -0.247213 -0.436137 14 8 0 -1.940372 1.063260 -0.148563 15 8 0 -2.083678 -1.525579 -0.929425 16 1 0 -0.331878 -1.679823 2.211511 17 1 0 -1.070257 -0.041890 2.060844 18 1 0 -0.479718 2.080603 1.649931 19 1 0 0.152212 3.036514 0.258554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5028046 0.7060313 0.6418946 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 333.8683474049 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.003888 -0.004665 -0.003631 Ang= 0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.631099506120E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000725639 -0.000890984 0.002209745 2 6 0.001169031 -0.002075721 0.000920359 3 6 0.004370588 0.000035373 -0.002643502 4 6 -0.002409466 0.001539189 0.002471738 5 1 -0.000179483 0.000086249 -0.000034256 6 6 0.001538942 -0.000254509 -0.001627636 7 6 0.002658581 0.000552446 0.000719848 8 6 0.000069711 0.001223477 -0.000404327 9 6 -0.001253580 -0.000984607 0.001368516 10 1 0.000247851 -0.000011519 0.000432140 11 1 -0.000191029 -0.000193605 -0.000400941 12 1 0.000045755 -0.000033711 0.000121706 13 16 -0.006554687 -0.000846113 -0.000499303 14 8 -0.002005803 0.002616018 -0.003677178 15 8 0.002899855 -0.000576332 -0.001885994 16 1 -0.000297243 -0.000247175 0.000923692 17 1 -0.000295197 -0.000052991 0.000806441 18 1 0.000541038 0.000021282 0.000677991 19 1 0.000370774 0.000093232 0.000520961 ------------------------------------------------------------------- Cartesian Forces: Max 0.006554687 RMS 0.001655533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007917581 RMS 0.001710756 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.54556 0.00616 0.00978 0.01102 0.01325 Eigenvalues --- 0.01666 0.01937 0.02233 0.02366 0.02581 Eigenvalues --- 0.02734 0.03163 0.03784 0.04040 0.06523 Eigenvalues --- 0.08226 0.08960 0.10248 0.10568 0.10693 Eigenvalues --- 0.10850 0.10961 0.11335 0.11390 0.11888 Eigenvalues --- 0.14757 0.15121 0.15627 0.18397 0.20024 Eigenvalues --- 0.22831 0.25487 0.26325 0.26454 0.26557 Eigenvalues --- 0.27274 0.27562 0.27703 0.28110 0.28553 Eigenvalues --- 0.40648 0.41746 0.43029 0.45738 0.52027 Eigenvalues --- 0.63251 0.64066 0.65922 0.69074 0.72326 Eigenvalues --- 1.69209 Eigenvectors required to have negative eigenvalues: R8 R19 A28 A29 R1 1 -0.46090 0.38095 -0.35475 -0.31911 0.23340 D15 D17 D16 D28 D18 1 0.22339 0.21244 0.18458 -0.17545 0.17364 RFO step: Lambda0=1.205036866D-05 Lambda=-2.64659538D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07385901 RMS(Int)= 0.00805500 Iteration 2 RMS(Cart)= 0.01451770 RMS(Int)= 0.00019764 Iteration 3 RMS(Cart)= 0.00007031 RMS(Int)= 0.00019053 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53704 0.00248 0.00000 -0.00326 -0.00326 2.53379 R2 2.03902 0.00038 0.00000 -0.00109 -0.00109 2.03793 R3 2.03815 0.00035 0.00000 0.00106 0.00106 2.03920 R4 2.79989 0.00365 0.00000 0.00508 0.00509 2.80497 R5 2.78506 0.00054 0.00000 0.00531 0.00534 2.79039 R6 2.53397 0.00343 0.00000 0.00066 0.00066 2.53463 R7 2.78256 0.00150 0.00000 0.00033 0.00031 2.78287 R8 5.28849 0.00792 0.00000 0.26003 0.26003 5.54852 R9 2.04408 -0.00007 0.00000 0.00049 0.00049 2.04458 R10 2.04176 0.00006 0.00000 0.00135 0.00135 2.04311 R11 2.05787 -0.00007 0.00000 0.00021 0.00021 2.05808 R12 2.54810 -0.00106 0.00000 -0.00397 -0.00395 2.54415 R13 2.54667 -0.00021 0.00000 -0.00207 -0.00209 2.54457 R14 2.05965 -0.00013 0.00000 -0.00110 -0.00110 2.05855 R15 2.75486 0.00132 0.00000 0.00298 0.00298 2.75784 R16 2.05591 0.00001 0.00000 -0.00026 -0.00026 2.05565 R17 2.05676 0.00004 0.00000 0.00041 0.00041 2.05717 R18 2.63431 0.00314 0.00000 0.01147 0.01147 2.64577 R19 2.62723 0.00226 0.00000 0.00425 0.00425 2.63148 A1 2.14516 0.00034 0.00000 0.00989 0.00975 2.15491 A2 2.15900 0.00015 0.00000 0.00553 0.00540 2.16439 A3 1.97868 -0.00052 0.00000 -0.01466 -0.01479 1.96388 A4 2.14364 0.00126 0.00000 -0.00930 -0.00917 2.13447 A5 2.10420 -0.00023 0.00000 0.00846 0.00859 2.11279 A6 2.03389 -0.00098 0.00000 0.00160 0.00124 2.03513 A7 2.15803 -0.00090 0.00000 0.00043 -0.00013 2.15790 A8 2.02610 0.00043 0.00000 -0.00463 -0.00511 2.02099 A9 1.62428 0.00213 0.00000 -0.00744 -0.00697 1.61731 A10 2.09881 0.00052 0.00000 0.00345 0.00392 2.10273 A11 1.10481 0.00111 0.00000 -0.04957 -0.04934 1.05547 A12 1.99375 -0.00211 0.00000 0.03208 0.03189 2.02563 A13 2.15722 -0.00001 0.00000 0.00296 0.00294 2.16016 A14 2.15365 0.00004 0.00000 0.00050 0.00048 2.15412 A15 1.97144 0.00000 0.00000 -0.00298 -0.00300 1.96844 A16 2.03621 -0.00041 0.00000 -0.00464 -0.00452 2.03169 A17 2.12110 0.00044 0.00000 0.00280 0.00240 2.12350 A18 2.12564 -0.00002 0.00000 0.00224 0.00235 2.12800 A19 2.12608 -0.00041 0.00000 0.00148 0.00102 2.12710 A20 2.03257 0.00023 0.00000 -0.00270 -0.00248 2.03009 A21 2.12439 0.00018 0.00000 0.00131 0.00153 2.12592 A22 2.10264 0.00005 0.00000 -0.00117 -0.00168 2.10097 A23 2.13048 0.00007 0.00000 0.00271 0.00285 2.13333 A24 2.05006 -0.00012 0.00000 -0.00147 -0.00133 2.04873 A25 2.10274 0.00085 0.00000 0.00095 0.00049 2.10323 A26 2.13100 -0.00048 0.00000 -0.00045 -0.00034 2.13066 A27 2.04944 -0.00037 0.00000 -0.00055 -0.00044 2.04900 A28 2.67183 -0.00624 0.00000 -0.07653 -0.07653 2.59530 A29 1.85897 0.00474 0.00000 -0.02175 -0.02175 1.83723 D1 3.08331 0.00116 0.00000 0.02426 0.02424 3.10755 D2 0.00179 0.00025 0.00000 0.00866 0.00868 0.01047 D3 -0.08882 -0.00015 0.00000 0.05682 0.05680 -0.03202 D4 3.11284 -0.00106 0.00000 0.04122 0.04124 -3.12910 D5 0.39441 -0.00001 0.00000 -0.05560 -0.05546 0.33895 D6 -2.72304 -0.00220 0.00000 -0.01959 -0.01958 -2.74261 D7 -0.64716 -0.00326 0.00000 0.01177 0.01164 -0.63552 D8 -2.80499 0.00088 0.00000 -0.04034 -0.04030 -2.84529 D9 0.36075 -0.00131 0.00000 -0.00433 -0.00442 0.35633 D10 2.43662 -0.00237 0.00000 0.02702 0.02680 2.46342 D11 -0.28795 0.00109 0.00000 0.04881 0.04887 -0.23907 D12 2.83076 0.00140 0.00000 0.06841 0.06841 2.89917 D13 2.91006 0.00016 0.00000 0.03454 0.03454 2.94460 D14 -0.25441 0.00048 0.00000 0.05414 0.05408 -0.20034 D15 0.01364 -0.00177 0.00000 0.05016 0.05031 0.06395 D16 -3.07964 -0.00263 0.00000 0.03702 0.03717 -3.04247 D17 3.13013 0.00050 0.00000 0.01261 0.01270 -3.14036 D18 0.03685 -0.00035 0.00000 -0.00053 -0.00044 0.03640 D19 1.31847 0.00274 0.00000 -0.00148 -0.00171 1.31675 D20 -1.77481 0.00188 0.00000 -0.01462 -0.01486 -1.78967 D21 -0.26120 0.00146 0.00000 -0.05405 -0.05401 -0.31520 D22 2.89882 0.00123 0.00000 -0.05911 -0.05905 2.83977 D23 2.90367 -0.00063 0.00000 -0.01931 -0.01929 2.88438 D24 -0.21950 -0.00086 0.00000 -0.02437 -0.02433 -0.24383 D25 -2.12168 -0.00015 0.00000 -0.06243 -0.06255 -2.18424 D26 1.03834 -0.00038 0.00000 -0.06749 -0.06760 0.97074 D27 -0.62360 -0.00274 0.00000 -0.10922 -0.10875 -0.73235 D28 -2.83060 -0.00012 0.00000 -0.12919 -0.12982 -2.96042 D29 1.47891 -0.00177 0.00000 -0.10815 -0.10799 1.37093 D30 0.02151 0.00044 0.00000 -0.04899 -0.04896 -0.02746 D31 -3.11738 -0.00002 0.00000 -0.02501 -0.02499 3.14082 D32 3.13904 0.00076 0.00000 -0.02847 -0.02844 3.11060 D33 0.00015 0.00030 0.00000 -0.00449 -0.00446 -0.00431 D34 0.02972 -0.00076 0.00000 0.06336 0.06336 0.09308 D35 -3.10829 -0.00058 0.00000 0.04000 0.04000 -3.06830 D36 -3.13126 -0.00051 0.00000 0.06864 0.06864 -3.06263 D37 0.01391 -0.00034 0.00000 0.04528 0.04527 0.05918 D38 0.09874 -0.00010 0.00000 -0.01053 -0.01049 0.08825 D39 -3.04544 0.00034 0.00000 -0.03342 -0.03337 -3.07881 D40 -3.04627 -0.00027 0.00000 0.01179 0.01178 -3.03450 D41 0.09273 0.00017 0.00000 -0.01110 -0.01111 0.08163 D42 -0.51595 -0.00148 0.00000 -0.11489 -0.11489 -0.63084 Item Value Threshold Converged? Maximum Force 0.007918 0.000450 NO RMS Force 0.001711 0.000300 NO Maximum Displacement 0.387896 0.001800 NO RMS Displacement 0.081409 0.001200 NO Predicted change in Energy=-1.570437D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.055011 0.129345 -0.499451 2 6 0 -0.842904 0.595005 -0.833756 3 6 0 -0.579798 2.040070 -1.047735 4 6 0 -1.371751 3.016614 -0.580645 5 1 0 0.155607 -1.351319 -0.725355 6 6 0 0.289943 -0.324252 -1.061815 7 6 0 0.586112 2.361591 -1.887927 8 6 0 1.557304 1.461138 -2.131067 9 6 0 1.425063 0.087068 -1.657517 10 1 0 0.626344 3.372552 -2.291656 11 1 0 2.453148 1.712026 -2.694834 12 1 0 2.264515 -0.584652 -1.828320 13 16 0 -3.415286 1.377738 -3.113465 14 8 0 -3.212240 2.478287 -2.272157 15 8 0 -2.883377 0.438281 -3.993010 16 1 0 -2.274400 -0.918464 -0.369182 17 1 0 -2.917506 0.756070 -0.332803 18 1 0 -2.239912 2.841310 0.040777 19 1 0 -1.227035 4.062709 -0.812310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340822 0.000000 3 C 2.475427 1.484326 0.000000 4 C 2.968124 2.491572 1.341268 0.000000 5 H 2.670249 2.190195 3.485150 4.629536 0.000000 6 C 2.453734 1.476613 2.519259 3.762198 1.089091 7 C 3.726435 2.504833 1.472632 2.443619 3.914411 8 C 4.181466 2.862551 2.464949 3.660967 3.442484 9 C 3.667944 2.465817 2.864527 4.190950 2.132933 10 H 4.573845 3.463947 2.185778 2.654550 4.998985 11 H 5.258144 3.946556 3.466887 4.560877 4.305999 12 H 4.575367 3.469409 3.948240 5.267660 2.500361 13 S 3.200297 3.525180 3.570142 3.643779 5.089411 14 O 3.162150 3.351045 2.936153 2.557031 5.329247 15 O 3.603691 3.764171 4.067782 4.536193 4.807875 16 H 1.078428 2.134385 3.476354 4.042812 2.493824 17 H 1.079099 2.140297 2.761280 2.749699 3.746894 18 H 2.771424 2.786095 2.140753 1.081943 4.889132 19 H 4.031722 3.488981 2.136682 1.081169 5.588467 6 7 8 9 10 6 C 0.000000 7 C 2.825585 0.000000 8 C 2.436621 1.346531 0.000000 9 C 1.346307 2.435237 1.459385 0.000000 10 H 3.910503 1.089338 2.132130 3.440129 0.000000 11 H 3.390079 2.135147 1.087803 2.184828 2.501421 12 H 2.134074 3.391303 2.185649 1.088606 4.307870 13 S 4.564511 4.298965 5.069390 5.216760 4.581422 14 O 4.645906 3.819519 4.878837 5.253597 3.941423 15 O 4.386722 4.490863 4.922674 4.913302 4.880850 16 H 2.721890 4.609543 4.842386 4.044370 5.524767 17 H 3.462122 4.155894 4.873890 4.589154 4.820992 18 H 4.199603 3.454916 4.587007 4.888977 3.733348 19 H 4.648538 2.708922 4.032348 4.853217 2.469777 11 12 13 14 15 11 H 0.000000 12 H 2.461943 0.000000 13 S 5.892836 6.145137 0.000000 14 O 5.732576 6.290741 1.400083 0.000000 15 O 5.637924 5.677417 1.392518 2.689072 0.000000 16 H 5.888790 4.779358 3.755697 4.004844 3.917109 17 H 5.944491 5.557648 2.892462 2.610363 3.674136 18 H 5.548303 5.959917 3.670529 2.535127 4.739202 19 H 4.755350 5.900946 4.158464 2.929605 5.098706 16 17 18 19 16 H 0.000000 17 H 1.794150 0.000000 18 H 3.782216 2.224168 0.000000 19 H 5.109347 3.744527 1.801525 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 -0.139698 -0.607595 1.862146 2 6 0 0.833962 -0.272077 1.003533 3 6 0 0.835875 1.019420 0.271920 4 6 0 0.123536 2.090170 0.652797 5 1 0 2.043739 -2.061857 1.364198 6 6 0 1.936312 -1.206167 0.699087 7 6 0 1.620923 1.049135 -0.973657 8 6 0 2.564347 0.126505 -1.241706 9 6 0 2.760185 -1.010082 -0.347490 10 1 0 1.405455 1.866394 -1.660912 11 1 0 3.193409 0.180396 -2.127534 12 1 0 3.575303 -1.693949 -0.577646 13 16 0 -2.410442 -0.318361 -0.374363 14 8 0 -2.083256 1.002085 -0.043295 15 8 0 -2.079530 -1.494437 -1.042532 16 1 0 -0.175960 -1.552611 2.380446 17 1 0 -0.972301 0.032319 2.110614 18 1 0 -0.470198 2.127026 1.556523 19 1 0 0.057262 2.999011 0.070952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5058142 0.6657834 0.6205982 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 331.6718113286 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 0.014528 -0.008082 -0.009496 Ang= 2.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.821765800549E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002864670 -0.002801628 0.000342359 2 6 0.003492270 -0.000462018 0.001761591 3 6 0.000649142 -0.001564497 -0.006825821 4 6 -0.000773869 0.001336699 0.002584847 5 1 -0.000023473 0.000085064 -0.000109557 6 6 -0.001702513 0.000680501 0.002100851 7 6 0.002052133 0.002094986 0.001513943 8 6 0.000066425 -0.000682589 -0.000804399 9 6 0.000460154 0.000038218 -0.000251843 10 1 0.001095945 0.000742755 0.001284880 11 1 -0.000406107 -0.000201945 -0.000775400 12 1 0.000068269 0.000077221 0.000091895 13 16 -0.005623828 0.001586629 0.002595131 14 8 -0.001646168 -0.000025973 -0.004115250 15 8 0.003093376 -0.000725830 -0.002433294 16 1 0.000623749 -0.000588992 0.000752312 17 1 0.000469164 0.000864348 0.001388496 18 1 0.000278986 -0.000206531 -0.000044980 19 1 0.000691017 -0.000246419 0.000944239 ------------------------------------------------------------------- Cartesian Forces: Max 0.006825821 RMS 0.001858200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005861297 RMS 0.001482923 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.54518 0.00547 0.00963 0.01143 0.01303 Eigenvalues --- 0.01644 0.01935 0.02241 0.02369 0.02579 Eigenvalues --- 0.02734 0.03165 0.03762 0.04028 0.06505 Eigenvalues --- 0.08206 0.08944 0.10227 0.10561 0.10690 Eigenvalues --- 0.10841 0.10957 0.11329 0.11390 0.11813 Eigenvalues --- 0.14694 0.15143 0.15581 0.18149 0.19886 Eigenvalues --- 0.22631 0.25475 0.26323 0.26453 0.26557 Eigenvalues --- 0.27272 0.27558 0.27702 0.28106 0.28540 Eigenvalues --- 0.40647 0.41745 0.43011 0.45729 0.52024 Eigenvalues --- 0.63210 0.63995 0.65919 0.69046 0.72315 Eigenvalues --- 1.68934 Eigenvectors required to have negative eigenvalues: R8 R19 A28 A29 R1 1 -0.46301 0.38094 -0.35431 -0.31907 0.23343 D15 D17 D16 D28 D18 1 0.22326 0.21260 0.18452 -0.17811 0.17387 RFO step: Lambda0=1.292801633D-06 Lambda=-1.99663666D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07914025 RMS(Int)= 0.00959553 Iteration 2 RMS(Cart)= 0.01715933 RMS(Int)= 0.00019813 Iteration 3 RMS(Cart)= 0.00009074 RMS(Int)= 0.00018837 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00018837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53379 0.00310 0.00000 -0.00156 -0.00156 2.53223 R2 2.03793 0.00054 0.00000 -0.00116 -0.00116 2.03677 R3 2.03920 0.00034 0.00000 0.00024 0.00024 2.03944 R4 2.80497 0.00249 0.00000 0.00349 0.00354 2.80851 R5 2.79039 -0.00169 0.00000 -0.00238 -0.00242 2.78797 R6 2.53463 0.00174 0.00000 -0.00213 -0.00213 2.53250 R7 2.78287 0.00144 0.00000 -0.00007 -0.00003 2.78284 R8 5.54852 0.00552 0.00000 0.27174 0.27174 5.82026 R9 2.04458 -0.00022 0.00000 0.00045 0.00045 2.04503 R10 2.04311 -0.00035 0.00000 -0.00157 -0.00157 2.04155 R11 2.05808 -0.00011 0.00000 0.00020 0.00020 2.05828 R12 2.54415 0.00102 0.00000 0.00088 0.00081 2.54496 R13 2.54457 0.00057 0.00000 0.00071 0.00074 2.54531 R14 2.05855 0.00025 0.00000 -0.00010 -0.00010 2.05846 R15 2.75784 0.00044 0.00000 0.00084 0.00081 2.75865 R16 2.05565 0.00002 0.00000 -0.00010 -0.00010 2.05555 R17 2.05717 -0.00001 0.00000 0.00005 0.00005 2.05722 R18 2.64577 -0.00041 0.00000 0.00043 0.00043 2.64620 R19 2.63148 0.00321 0.00000 0.00384 0.00384 2.63532 A1 2.15491 -0.00029 0.00000 -0.00053 -0.00066 2.15424 A2 2.16439 -0.00055 0.00000 -0.00699 -0.00712 2.15728 A3 1.96388 0.00085 0.00000 0.00747 0.00735 1.97123 A4 2.13447 0.00247 0.00000 0.00436 0.00435 2.13882 A5 2.11279 -0.00166 0.00000 -0.00377 -0.00378 2.10901 A6 2.03513 -0.00078 0.00000 -0.00027 -0.00028 2.03485 A7 2.15790 -0.00089 0.00000 -0.00485 -0.00535 2.15255 A8 2.02099 0.00116 0.00000 0.00356 0.00327 2.02426 A9 1.61731 0.00170 0.00000 -0.00443 -0.00455 1.61276 A10 2.10273 -0.00013 0.00000 0.00112 0.00190 2.10463 A11 1.05547 0.00097 0.00000 -0.04539 -0.04497 1.01050 A12 2.02563 -0.00134 0.00000 0.04910 0.04869 2.07432 A13 2.16016 -0.00028 0.00000 -0.00293 -0.00293 2.15723 A14 2.15412 0.00007 0.00000 0.00166 0.00166 2.15578 A15 1.96844 0.00023 0.00000 0.00111 0.00111 1.96954 A16 2.03169 -0.00021 0.00000 0.00012 0.00018 2.03187 A17 2.12350 0.00040 0.00000 0.00283 0.00269 2.12619 A18 2.12800 -0.00019 0.00000 -0.00295 -0.00289 2.12511 A19 2.12710 -0.00096 0.00000 -0.00143 -0.00141 2.12568 A20 2.03009 0.00071 0.00000 0.00230 0.00229 2.03238 A21 2.12592 0.00025 0.00000 -0.00090 -0.00091 2.12501 A22 2.10097 -0.00001 0.00000 -0.00066 -0.00069 2.10027 A23 2.13333 -0.00003 0.00000 0.00158 0.00159 2.13491 A24 2.04873 0.00005 0.00000 -0.00101 -0.00100 2.04773 A25 2.10323 0.00070 0.00000 0.00079 0.00065 2.10388 A26 2.13066 -0.00030 0.00000 -0.00025 -0.00021 2.13045 A27 2.04900 -0.00039 0.00000 -0.00082 -0.00078 2.04822 A28 2.59530 -0.00586 0.00000 -0.07949 -0.07949 2.51581 A29 1.83723 0.00311 0.00000 -0.02314 -0.02314 1.81409 D1 3.10755 0.00113 0.00000 -0.00495 -0.00496 3.10259 D2 0.01047 0.00029 0.00000 -0.01391 -0.01389 -0.00342 D3 -0.03202 -0.00087 0.00000 0.02703 0.02701 -0.00501 D4 -3.12910 -0.00170 0.00000 0.01806 0.01808 -3.11103 D5 0.33895 0.00073 0.00000 -0.03452 -0.03444 0.30451 D6 -2.74261 -0.00200 0.00000 -0.03127 -0.03126 -2.77387 D7 -0.63552 -0.00216 0.00000 0.02438 0.02405 -0.61147 D8 -2.84529 0.00150 0.00000 -0.02602 -0.02595 -2.87125 D9 0.35633 -0.00123 0.00000 -0.02278 -0.02277 0.33356 D10 2.46342 -0.00139 0.00000 0.03288 0.03254 2.49597 D11 -0.23907 0.00098 0.00000 0.04663 0.04655 -0.19252 D12 2.89917 0.00080 0.00000 0.04396 0.04384 2.94301 D13 2.94460 0.00011 0.00000 0.03803 0.03801 2.98261 D14 -0.20034 -0.00007 0.00000 0.03537 0.03529 -0.16505 D15 0.06395 -0.00225 0.00000 0.01076 0.01088 0.07483 D16 -3.04247 -0.00296 0.00000 0.01652 0.01665 -3.02582 D17 -3.14036 0.00064 0.00000 0.00743 0.00759 -3.13277 D18 0.03640 -0.00007 0.00000 0.01320 0.01335 0.04976 D19 1.31675 0.00179 0.00000 -0.03197 -0.03225 1.28450 D20 -1.78967 0.00109 0.00000 -0.02620 -0.02649 -1.81616 D21 -0.31520 0.00218 0.00000 -0.00560 -0.00553 -0.32073 D22 2.83977 0.00192 0.00000 -0.00324 -0.00313 2.83664 D23 2.88438 -0.00043 0.00000 -0.00224 -0.00217 2.88221 D24 -0.24383 -0.00069 0.00000 0.00012 0.00023 -0.24360 D25 -2.18424 0.00010 0.00000 -0.03444 -0.03486 -2.21910 D26 0.97074 -0.00016 0.00000 -0.03208 -0.03247 0.93827 D27 -0.73235 -0.00255 0.00000 -0.12318 -0.12302 -0.85538 D28 -2.96042 0.00004 0.00000 -0.13748 -0.13821 -3.09862 D29 1.37093 -0.00065 0.00000 -0.10486 -0.10429 1.26664 D30 -0.02746 0.00096 0.00000 -0.01827 -0.01828 -0.04574 D31 3.14082 0.00030 0.00000 -0.00568 -0.00568 3.13514 D32 3.11060 0.00078 0.00000 -0.02108 -0.02113 3.08947 D33 -0.00431 0.00011 0.00000 -0.00849 -0.00853 -0.01284 D34 0.09308 -0.00159 0.00000 0.02326 0.02320 0.11628 D35 -3.06830 -0.00111 0.00000 0.01750 0.01748 -3.05082 D36 -3.06263 -0.00131 0.00000 0.02080 0.02070 -3.04193 D37 0.05918 -0.00084 0.00000 0.01504 0.01498 0.07416 D38 0.08825 -0.00008 0.00000 -0.01172 -0.01171 0.07654 D39 -3.07881 0.00056 0.00000 -0.02372 -0.02372 -3.10254 D40 -3.03450 -0.00052 0.00000 -0.00626 -0.00630 -3.04080 D41 0.08163 0.00011 0.00000 -0.01827 -0.01831 0.06332 D42 -0.63084 -0.00119 0.00000 -0.12568 -0.12568 -0.75653 Item Value Threshold Converged? Maximum Force 0.005861 0.000450 NO RMS Force 0.001483 0.000300 NO Maximum Displacement 0.502285 0.001800 NO RMS Displacement 0.089197 0.001200 NO Predicted change in Energy=-1.164194D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.017181 0.112373 -0.436787 2 6 0 -0.818930 0.581506 -0.810551 3 6 0 -0.568241 2.024692 -1.061850 4 6 0 -1.377869 2.999586 -0.625887 5 1 0 0.179199 -1.364241 -0.707440 6 6 0 0.315148 -0.334774 -1.036168 7 6 0 0.598511 2.339862 -1.903255 8 6 0 1.584605 1.446526 -2.112462 9 6 0 1.454889 0.077147 -1.623548 10 1 0 0.629295 3.339349 -2.335256 11 1 0 2.488707 1.696588 -2.663160 12 1 0 2.296330 -0.594045 -1.786636 13 16 0 -3.535277 1.407691 -3.145344 14 8 0 -3.391637 2.446897 -2.217825 15 8 0 -2.891922 0.704079 -4.163084 16 1 0 -2.223868 -0.934425 -0.284544 17 1 0 -2.883249 0.738448 -0.286160 18 1 0 -2.242876 2.824406 0.000367 19 1 0 -1.256817 4.039453 -0.892636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339996 0.000000 3 C 2.479334 1.486198 0.000000 4 C 2.963187 2.488699 1.340141 0.000000 5 H 2.660400 2.189252 3.488430 4.634015 0.000000 6 C 2.449277 1.475332 2.519547 3.761993 1.089196 7 C 3.735515 2.508975 1.472618 2.443968 3.914866 8 C 4.190550 2.867091 2.464306 3.660349 3.442334 9 C 3.669456 2.466899 2.863824 4.190524 2.131722 10 H 4.584909 3.468109 2.187230 2.658211 4.997613 11 H 5.269677 3.951712 3.466522 4.560558 4.304340 12 H 4.574658 3.469799 3.948273 5.268895 2.498021 13 S 3.364333 3.675918 3.677626 3.679157 5.236822 14 O 3.242102 3.475474 3.079951 2.625831 5.436626 15 O 3.873058 3.943576 4.094040 4.480343 5.064702 16 H 1.077814 2.132740 3.478747 4.038399 2.477562 17 H 1.079227 2.135656 2.759598 2.737576 3.738631 18 H 2.756295 2.777735 2.138282 1.082183 4.890010 19 H 4.025905 3.486529 2.135892 1.080339 5.594314 6 7 8 9 10 6 C 0.000000 7 C 2.825917 0.000000 8 C 2.437818 1.346922 0.000000 9 C 1.346737 2.435466 1.459816 0.000000 10 H 3.909667 1.089288 2.131909 3.439491 0.000000 11 H 3.390854 2.136375 1.087750 2.184528 2.502719 12 H 2.134363 3.391754 2.185553 1.088632 4.307154 13 S 4.723407 4.415872 5.223173 5.384047 4.661673 14 O 4.782704 4.003959 5.076891 5.427493 4.120455 15 O 4.598056 4.468303 4.979515 5.073170 4.762832 16 H 2.714981 4.615950 4.849193 4.043446 5.532730 17 H 3.456018 4.159587 4.878367 4.587522 4.827156 18 H 4.195034 3.454278 4.583908 4.884464 3.737601 19 H 4.650327 2.711495 4.035459 4.856691 2.475624 11 12 13 14 15 11 H 0.000000 12 H 2.460142 0.000000 13 S 6.050152 6.313530 0.000000 14 O 5.944722 6.464225 1.400311 0.000000 15 O 5.673272 5.852400 1.394551 2.659166 0.000000 16 H 5.898169 4.775388 3.922942 4.066275 4.263105 17 H 5.951980 5.554727 3.007982 2.628418 3.877086 18 H 5.545649 5.956809 3.684138 2.526369 4.717136 19 H 4.759488 5.907063 4.146352 2.974864 4.949153 16 17 18 19 16 H 0.000000 17 H 1.798135 0.000000 18 H 3.769661 2.200771 0.000000 19 H 5.103374 3.729574 1.801695 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 -0.004200 -0.568439 1.929654 2 6 0 0.919854 -0.246073 1.014343 3 6 0 0.858115 1.011258 0.224349 4 6 0 0.104590 2.063405 0.572437 5 1 0 2.170336 -2.003210 1.390625 6 6 0 2.036830 -1.161410 0.712469 7 6 0 1.620559 1.019678 -1.035497 8 6 0 2.601670 0.129050 -1.277160 9 6 0 2.844010 -0.971017 -0.348621 10 1 0 1.359238 1.794150 -1.755533 11 1 0 3.225171 0.177835 -2.167141 12 1 0 3.672918 -1.640536 -0.571726 13 16 0 -2.506632 -0.373405 -0.310556 14 8 0 -2.218325 0.934233 0.099120 15 8 0 -2.140648 -1.387292 -1.195350 16 1 0 0.007470 -1.491787 2.485510 17 1 0 -0.853555 0.054090 2.165841 18 1 0 -0.468456 2.112525 1.489130 19 1 0 -0.023803 2.937156 -0.049822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5161382 0.6217492 0.5968280 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 329.3400354428 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.002289 -0.009226 -0.006136 Ang= 1.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980757278910E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9997 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 -0.003888033 -0.002266018 -0.001663375 2 6 0.005071186 0.000758158 0.001790310 3 6 -0.000419687 -0.003506765 -0.007896273 4 6 -0.001551982 0.001877001 0.002211146 5 1 0.000146719 0.000141180 0.000339831 6 6 -0.000345067 0.000268881 0.001681129 7 6 0.002508559 0.001670270 0.001639483 8 6 -0.000407567 -0.000892339 -0.000432352 9 6 0.000002585 0.000180279 -0.000590333 10 1 0.001057950 0.000876460 0.001566495 11 1 -0.000560431 -0.000158340 -0.000998899 12 1 0.000081070 0.000115089 0.000225906 13 16 -0.004825983 -0.000374750 0.002253885 14 8 -0.001357067 0.002266493 -0.000633550 15 8 0.003152643 -0.001460819 -0.004083654 16 1 0.000387259 -0.000519187 0.001469657 17 1 0.000040542 0.000697299 0.001834114 18 1 -0.000060557 0.000083937 -0.000105161 19 1 0.000967860 0.000243170 0.001391642 ------------------------------------------------------------------- Cartesian Forces: Max 0.007896273 RMS 0.002027924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005171715 RMS 0.001348363 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.54480 0.00339 0.00961 0.01179 0.01298 Eigenvalues --- 0.01638 0.01935 0.02242 0.02350 0.02585 Eigenvalues --- 0.02733 0.03167 0.03733 0.04015 0.06490 Eigenvalues --- 0.08162 0.08907 0.10191 0.10543 0.10685 Eigenvalues --- 0.10827 0.10952 0.11312 0.11379 0.11710 Eigenvalues --- 0.14588 0.15141 0.15568 0.17857 0.19771 Eigenvalues --- 0.22415 0.25456 0.26321 0.26453 0.26557 Eigenvalues --- 0.27262 0.27556 0.27702 0.28103 0.28533 Eigenvalues --- 0.40635 0.41736 0.42978 0.45727 0.52014 Eigenvalues --- 0.63186 0.63941 0.65899 0.69006 0.72305 Eigenvalues --- 1.68549 Eigenvectors required to have negative eigenvalues: R8 R19 A28 A29 R1 1 0.46064 -0.38111 0.35521 0.31940 -0.23350 D15 D17 D16 D28 D18 1 -0.22349 -0.21314 -0.18477 0.18277 -0.17442 RFO step: Lambda0=1.202217575D-06 Lambda=-2.23598049D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.795 Iteration 1 RMS(Cart)= 0.08964549 RMS(Int)= 0.01033460 Iteration 2 RMS(Cart)= 0.01825592 RMS(Int)= 0.00037936 Iteration 3 RMS(Cart)= 0.00011503 RMS(Int)= 0.00037278 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00037278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53223 0.00428 0.00000 -0.00098 -0.00098 2.53124 R2 2.03677 0.00064 0.00000 -0.00030 -0.00030 2.03647 R3 2.03944 0.00063 0.00000 0.00103 0.00103 2.04047 R4 2.80851 0.00122 0.00000 0.00137 0.00146 2.80996 R5 2.78797 -0.00066 0.00000 0.00140 0.00135 2.78932 R6 2.53250 0.00313 0.00000 0.00264 0.00264 2.53514 R7 2.78284 0.00113 0.00000 0.00070 0.00079 2.78363 R8 5.82026 0.00376 0.00000 0.27186 0.27186 6.09212 R9 2.04503 -0.00003 0.00000 0.00122 0.00122 2.04625 R10 2.04155 0.00000 0.00000 0.00042 0.00042 2.04197 R11 2.05828 -0.00005 0.00000 -0.00004 -0.00004 2.05824 R12 2.54496 0.00048 0.00000 -0.00076 -0.00087 2.54409 R13 2.54531 0.00008 0.00000 -0.00040 -0.00035 2.54496 R14 2.05846 0.00021 0.00000 0.00047 0.00047 2.05892 R15 2.75865 0.00006 0.00000 -0.00014 -0.00020 2.75845 R16 2.05555 0.00000 0.00000 0.00022 0.00022 2.05576 R17 2.05722 -0.00004 0.00000 0.00039 0.00039 2.05761 R18 2.64620 0.00275 0.00000 0.01347 0.01347 2.65968 R19 2.63532 0.00517 0.00000 0.00911 0.00911 2.64443 A1 2.15424 -0.00005 0.00000 0.00186 0.00186 2.15610 A2 2.15728 -0.00008 0.00000 0.00088 0.00088 2.15815 A3 1.97123 0.00021 0.00000 -0.00290 -0.00290 1.96833 A4 2.13882 0.00113 0.00000 -0.00347 -0.00354 2.13528 A5 2.10901 -0.00061 0.00000 0.00040 0.00032 2.10933 A6 2.03485 -0.00050 0.00000 0.00331 0.00344 2.03828 A7 2.15255 -0.00048 0.00000 -0.00063 -0.00152 2.15103 A8 2.02426 0.00090 0.00000 0.00393 0.00320 2.02746 A9 1.61276 0.00133 0.00000 -0.00214 -0.00253 1.61023 A10 2.10463 -0.00027 0.00000 -0.00269 -0.00113 2.10350 A11 1.01050 0.00082 0.00000 -0.05343 -0.05232 0.95818 A12 2.07432 -0.00068 0.00000 0.06843 0.06755 2.14187 A13 2.15723 0.00010 0.00000 0.00285 0.00284 2.16007 A14 2.15578 0.00002 0.00000 0.00114 0.00113 2.15692 A15 1.96954 -0.00009 0.00000 -0.00385 -0.00386 1.96569 A16 2.03187 -0.00005 0.00000 0.00054 0.00061 2.03248 A17 2.12619 0.00009 0.00000 0.00054 0.00040 2.12659 A18 2.12511 -0.00004 0.00000 -0.00108 -0.00102 2.12409 A19 2.12568 -0.00073 0.00000 0.00171 0.00181 2.12750 A20 2.03238 0.00043 0.00000 -0.00097 -0.00103 2.03135 A21 2.12501 0.00030 0.00000 -0.00072 -0.00078 2.12423 A22 2.10027 0.00019 0.00000 0.00123 0.00125 2.10152 A23 2.13491 -0.00028 0.00000 -0.00149 -0.00150 2.13342 A24 2.04773 0.00010 0.00000 0.00029 0.00028 2.04802 A25 2.10388 0.00055 0.00000 0.00123 0.00108 2.10496 A26 2.13045 -0.00025 0.00000 -0.00042 -0.00035 2.13010 A27 2.04822 -0.00028 0.00000 -0.00085 -0.00077 2.04745 A28 2.51581 -0.00327 0.00000 -0.08199 -0.08199 2.43382 A29 1.81409 0.00219 0.00000 -0.02192 -0.02192 1.79217 D1 3.10259 0.00161 0.00000 0.01001 0.00997 3.11256 D2 -0.00342 0.00088 0.00000 0.00136 0.00140 -0.00202 D3 -0.00501 -0.00120 0.00000 0.01615 0.01611 0.01110 D4 -3.11103 -0.00194 0.00000 0.00750 0.00754 -3.10348 D5 0.30451 0.00086 0.00000 -0.03947 -0.03930 0.26521 D6 -2.77387 -0.00182 0.00000 -0.05027 -0.05018 -2.82405 D7 -0.61147 -0.00146 0.00000 0.03030 0.02964 -0.58182 D8 -2.87125 0.00156 0.00000 -0.03121 -0.03112 -2.90236 D9 0.33356 -0.00111 0.00000 -0.04201 -0.04199 0.29157 D10 2.49597 -0.00076 0.00000 0.03856 0.03783 2.53379 D11 -0.19252 0.00055 0.00000 0.03669 0.03660 -0.15593 D12 2.94301 0.00041 0.00000 0.03653 0.03632 2.97933 D13 2.98261 -0.00018 0.00000 0.02866 0.02862 3.01123 D14 -0.16505 -0.00032 0.00000 0.02851 0.02835 -0.13670 D15 0.07483 -0.00208 0.00000 -0.01078 -0.01047 0.06436 D16 -3.02582 -0.00299 0.00000 -0.01491 -0.01460 -3.04042 D17 -3.13277 0.00076 0.00000 0.00073 0.00101 -3.13176 D18 0.04976 -0.00015 0.00000 -0.00340 -0.00312 0.04664 D19 1.28450 0.00113 0.00000 -0.06364 -0.06423 1.22027 D20 -1.81616 0.00022 0.00000 -0.06777 -0.06836 -1.88451 D21 -0.32073 0.00222 0.00000 0.03195 0.03208 -0.28866 D22 2.83664 0.00195 0.00000 0.03107 0.03130 2.86794 D23 2.88221 -0.00037 0.00000 0.02140 0.02154 2.90375 D24 -0.24360 -0.00064 0.00000 0.02052 0.02076 -0.22284 D25 -2.21910 0.00025 0.00000 -0.01616 -0.01707 -2.23617 D26 0.93827 -0.00002 0.00000 -0.01703 -0.01785 0.92043 D27 -0.85538 -0.00204 0.00000 -0.13362 -0.13363 -0.98901 D28 -3.09862 -0.00005 0.00000 -0.15828 -0.15941 3.02515 D29 1.26664 -0.00033 0.00000 -0.10377 -0.10263 1.16401 D30 -0.04574 0.00106 0.00000 -0.00151 -0.00145 -0.04719 D31 3.13514 0.00029 0.00000 -0.00003 0.00005 3.13519 D32 3.08947 0.00090 0.00000 -0.00167 -0.00174 3.08773 D33 -0.01284 0.00014 0.00000 -0.00018 -0.00024 -0.01308 D34 0.11628 -0.00173 0.00000 -0.00515 -0.00527 0.11101 D35 -3.05082 -0.00125 0.00000 -0.00359 -0.00358 -3.05439 D36 -3.04193 -0.00144 0.00000 -0.00423 -0.00445 -3.04638 D37 0.07416 -0.00096 0.00000 -0.00266 -0.00276 0.07140 D38 0.07654 -0.00003 0.00000 -0.01111 -0.01102 0.06551 D39 -3.10254 0.00070 0.00000 -0.01252 -0.01245 -3.11498 D40 -3.04080 -0.00048 0.00000 -0.01257 -0.01261 -3.05341 D41 0.06332 0.00025 0.00000 -0.01398 -0.01403 0.04928 D42 -0.75653 -0.00105 0.00000 -0.12894 -0.12894 -0.88547 Item Value Threshold Converged? Maximum Force 0.005172 0.000450 NO RMS Force 0.001348 0.000300 NO Maximum Displacement 0.602548 0.001800 NO RMS Displacement 0.101446 0.001200 NO Predicted change in Energy=-1.277973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.974223 0.096376 -0.380919 2 6 0 -0.788020 0.563354 -0.792071 3 6 0 -0.558574 2.002591 -1.087079 4 6 0 -1.394881 2.975923 -0.696002 5 1 0 0.220058 -1.377357 -0.670730 6 6 0 0.352104 -0.349431 -1.005735 7 6 0 0.624076 2.317075 -1.906999 8 6 0 1.619318 1.428564 -2.090688 9 6 0 1.492490 0.063170 -1.590317 10 1 0 0.657866 3.313693 -2.345971 11 1 0 2.530813 1.681130 -2.628121 12 1 0 2.337669 -0.605823 -1.744246 13 16 0 -3.667388 1.434227 -3.179589 14 8 0 -3.574552 2.395635 -2.155889 15 8 0 -2.966354 1.022934 -4.318725 16 1 0 -2.168975 -0.945579 -0.186641 17 1 0 -2.846652 0.717487 -0.243097 18 1 0 -2.273372 2.805577 -0.086285 19 1 0 -1.282587 4.011571 -0.983123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339476 0.000000 3 C 2.477172 1.486969 0.000000 4 C 2.954100 2.489578 1.341539 0.000000 5 H 2.659088 2.190275 3.493375 4.643244 0.000000 6 C 2.449681 1.476045 2.523481 3.769068 1.089173 7 C 3.743205 2.512491 1.473035 2.444746 3.916685 8 C 4.196615 2.868844 2.465756 3.663996 3.442006 9 C 3.671764 2.467408 2.867310 4.197719 2.130691 10 H 4.597875 3.474126 2.187127 2.655232 5.000406 11 H 5.277946 3.954131 3.467342 4.562965 4.304104 12 H 4.576479 3.470381 3.952710 5.278224 2.496394 13 S 3.534008 3.840498 3.790298 3.702610 5.414020 14 O 3.316348 3.603056 3.223811 2.686814 5.553398 15 O 4.165232 4.170569 4.147369 4.405430 5.405783 16 H 1.077655 2.133181 3.477914 4.029497 2.475530 17 H 1.079771 2.136141 2.756647 2.722738 3.738442 18 H 2.741545 2.780642 2.141706 1.082829 4.904661 19 H 4.021165 3.488739 2.137990 1.080562 5.603220 6 7 8 9 10 6 C 0.000000 7 C 2.827808 0.000000 8 C 2.438077 1.346736 0.000000 9 C 1.346275 2.436086 1.459711 0.000000 10 H 3.912569 1.089535 2.131495 3.439987 0.000000 11 H 3.391473 2.135436 1.087863 2.184707 2.500560 12 H 2.133918 3.392082 2.185127 1.088841 4.306555 13 S 4.905445 4.562408 5.397684 5.570451 4.789064 14 O 4.927155 4.206732 5.283537 5.606708 4.335011 15 O 4.885842 4.514689 5.114399 5.314758 4.719567 16 H 2.717010 4.626626 4.859332 4.048976 5.549336 17 H 3.457162 4.168118 4.885091 4.590347 4.841902 18 H 4.206255 3.456709 4.589861 4.895367 3.735842 19 H 4.657366 2.712974 4.039762 4.864114 2.471790 11 12 13 14 15 11 H 0.000000 12 H 2.459409 0.000000 13 S 6.227581 6.502517 0.000000 14 O 6.165144 6.643234 1.407440 0.000000 15 O 5.788800 6.116654 1.399371 2.632883 0.000000 16 H 5.911719 4.780314 4.106879 4.125202 4.645963 17 H 5.961047 5.557138 3.132142 2.646657 4.088811 18 H 5.550271 5.970610 3.659565 2.478787 4.644523 19 H 4.762247 5.916578 4.141792 3.039693 4.784691 16 17 18 19 16 H 0.000000 17 H 1.796725 0.000000 18 H 3.753950 2.171028 0.000000 19 H 5.098372 3.720878 1.800110 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 0.133971 -1.034986 1.770289 2 6 0 1.013790 -0.489392 0.920323 3 6 0 0.883585 0.907959 0.428862 4 6 0 0.078072 1.816282 0.999672 5 1 0 2.315039 -2.250021 0.855203 6 6 0 2.150445 -1.274287 0.400067 7 6 0 1.647237 1.243282 -0.785314 8 6 0 2.655866 0.468550 -1.228211 9 6 0 2.938226 -0.813303 -0.589555 10 1 0 1.361731 2.160731 -1.298987 11 1 0 3.274749 0.750902 -2.077156 12 1 0 3.781056 -1.386977 -0.971798 13 16 0 -2.607418 -0.345625 -0.350743 14 8 0 -2.336473 0.760050 0.476879 15 8 0 -2.275434 -0.829514 -1.621128 16 1 0 0.195183 -2.053031 2.118395 17 1 0 -0.731471 -0.514065 2.151808 18 1 0 -0.499615 1.629365 1.896253 19 1 0 -0.089872 2.804182 0.595364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5361719 0.5756515 0.5685553 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 326.7796079030 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991022 -0.133325 -0.008809 -0.004766 Ang= -15.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112640205550E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9997 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 -0.004602222 -0.003019286 -0.001815405 2 6 0.005368025 0.001459198 0.001373667 3 6 -0.000940409 -0.002604821 -0.006949388 4 6 -0.000371271 0.000974701 0.001357350 5 1 0.000064399 0.000224431 0.000505892 6 6 -0.001279099 0.000737124 0.001815960 7 6 0.001668672 0.001692584 0.001724316 8 6 -0.000252331 -0.000898678 -0.000269112 9 6 0.000394151 0.000317905 -0.001056071 10 1 0.000961383 0.000783773 0.001431350 11 1 -0.000499690 -0.000236339 -0.000976847 12 1 0.000073500 0.000173524 0.000293100 13 16 -0.002047448 0.001571462 0.004175888 14 8 -0.002188818 -0.000495081 -0.001501884 15 8 0.002030106 -0.000967125 -0.004130423 16 1 0.000497454 -0.000528733 0.001421487 17 1 0.000133664 0.000947895 0.001670185 18 1 0.000018390 -0.000147458 -0.000320338 19 1 0.000971542 0.000014926 0.001250273 ------------------------------------------------------------------- Cartesian Forces: Max 0.006949388 RMS 0.001916712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004814930 RMS 0.001102553 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.54414 0.00272 0.00961 0.01183 0.01299 Eigenvalues --- 0.01642 0.01933 0.02243 0.02346 0.02585 Eigenvalues --- 0.02733 0.03166 0.03725 0.04002 0.06453 Eigenvalues --- 0.08141 0.08891 0.10141 0.10523 0.10680 Eigenvalues --- 0.10811 0.10951 0.11273 0.11369 0.11604 Eigenvalues --- 0.14432 0.15138 0.15591 0.17620 0.19727 Eigenvalues --- 0.22277 0.25435 0.26319 0.26453 0.26557 Eigenvalues --- 0.27252 0.27555 0.27703 0.28104 0.28529 Eigenvalues --- 0.40622 0.41719 0.42960 0.45735 0.51989 Eigenvalues --- 0.63189 0.63859 0.65864 0.68978 0.72306 Eigenvalues --- 1.68223 Eigenvectors required to have negative eigenvalues: R8 R19 A28 A29 R1 1 0.45987 -0.38119 0.35568 0.31957 -0.23353 D15 D17 D28 D16 D18 1 -0.22387 -0.21391 0.18750 -0.18511 -0.17515 RFO step: Lambda0=4.081984091D-07 Lambda=-1.98827411D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.09557898 RMS(Int)= 0.01066052 Iteration 2 RMS(Cart)= 0.01810702 RMS(Int)= 0.00046522 Iteration 3 RMS(Cart)= 0.00009164 RMS(Int)= 0.00046232 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00046232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53124 0.00481 0.00000 0.00282 0.00282 2.53406 R2 2.03647 0.00068 0.00000 -0.00005 -0.00005 2.03643 R3 2.04047 0.00065 0.00000 0.00120 0.00120 2.04167 R4 2.80996 0.00063 0.00000 0.00180 0.00192 2.81188 R5 2.78932 -0.00148 0.00000 -0.00153 -0.00156 2.78777 R6 2.53514 0.00089 0.00000 -0.00080 -0.00080 2.53434 R7 2.78363 0.00061 0.00000 -0.00021 -0.00013 2.78350 R8 6.09212 0.00256 0.00000 0.27800 0.27800 6.37012 R9 2.04625 -0.00017 0.00000 0.00073 0.00073 2.04698 R10 2.04197 -0.00022 0.00000 -0.00048 -0.00048 2.04148 R11 2.05824 -0.00006 0.00000 0.00018 0.00018 2.05842 R12 2.54409 0.00094 0.00000 0.00025 0.00014 2.54423 R13 2.54496 0.00013 0.00000 -0.00006 -0.00005 2.54492 R14 2.05892 0.00017 0.00000 0.00059 0.00059 2.05951 R15 2.75845 -0.00015 0.00000 -0.00064 -0.00072 2.75774 R16 2.05576 0.00001 0.00000 0.00034 0.00034 2.05610 R17 2.05761 -0.00009 0.00000 -0.00008 -0.00008 2.05753 R18 2.65968 -0.00044 0.00000 -0.00114 -0.00114 2.65853 R19 2.64443 0.00466 0.00000 0.00645 0.00645 2.65087 A1 2.15610 -0.00005 0.00000 -0.00042 -0.00042 2.15568 A2 2.15815 -0.00030 0.00000 -0.00344 -0.00345 2.15471 A3 1.96833 0.00043 0.00000 0.00401 0.00401 1.97234 A4 2.13528 0.00136 0.00000 0.00298 0.00292 2.13820 A5 2.10933 -0.00080 0.00000 -0.00521 -0.00529 2.10404 A6 2.03828 -0.00055 0.00000 0.00224 0.00237 2.04065 A7 2.15103 -0.00060 0.00000 -0.00307 -0.00400 2.14702 A8 2.02746 0.00109 0.00000 0.00667 0.00538 2.03284 A9 1.61023 0.00053 0.00000 -0.00358 -0.00450 1.60573 A10 2.10350 -0.00039 0.00000 -0.00227 -0.00042 2.10309 A11 0.95818 0.00075 0.00000 -0.04750 -0.04602 0.91216 A12 2.14187 -0.00028 0.00000 0.07687 0.07587 2.21774 A13 2.16007 -0.00009 0.00000 0.00003 0.00003 2.16010 A14 2.15692 -0.00008 0.00000 0.00030 0.00030 2.15722 A15 1.96569 0.00019 0.00000 -0.00023 -0.00023 1.96545 A16 2.03248 -0.00026 0.00000 -0.00114 -0.00106 2.03143 A17 2.12659 0.00020 0.00000 0.00194 0.00175 2.12835 A18 2.12409 0.00006 0.00000 -0.00084 -0.00076 2.12333 A19 2.12750 -0.00075 0.00000 0.00289 0.00287 2.13036 A20 2.03135 0.00047 0.00000 -0.00024 -0.00022 2.03113 A21 2.12423 0.00028 0.00000 -0.00271 -0.00270 2.12153 A22 2.10152 0.00001 0.00000 0.00171 0.00157 2.10309 A23 2.13342 -0.00011 0.00000 -0.00096 -0.00091 2.13250 A24 2.04802 0.00010 0.00000 -0.00053 -0.00048 2.04753 A25 2.10496 0.00038 0.00000 0.00096 0.00070 2.10566 A26 2.13010 -0.00016 0.00000 -0.00012 -0.00001 2.13008 A27 2.04745 -0.00020 0.00000 -0.00050 -0.00039 2.04706 A28 2.43382 -0.00005 0.00000 -0.05288 -0.05288 2.38094 A29 1.79217 0.00138 0.00000 -0.02025 -0.02025 1.77192 D1 3.11256 0.00149 0.00000 0.01556 0.01551 3.12807 D2 -0.00202 0.00092 0.00000 0.01538 0.01543 0.01341 D3 0.01110 -0.00122 0.00000 0.01054 0.01048 0.02158 D4 -3.10348 -0.00179 0.00000 0.01035 0.01040 -3.09308 D5 0.26521 0.00084 0.00000 -0.02550 -0.02531 0.23989 D6 -2.82405 -0.00139 0.00000 -0.05473 -0.05462 -2.87867 D7 -0.58182 -0.00089 0.00000 0.03795 0.03707 -0.54476 D8 -2.90236 0.00139 0.00000 -0.02543 -0.02535 -2.92771 D9 0.29157 -0.00084 0.00000 -0.05466 -0.05465 0.23692 D10 2.53379 -0.00035 0.00000 0.03802 0.03703 2.57083 D11 -0.15593 0.00030 0.00000 0.02351 0.02335 -0.13257 D12 2.97933 0.00019 0.00000 0.01660 0.01626 2.99559 D13 3.01123 -0.00027 0.00000 0.02332 0.02326 3.03449 D14 -0.13670 -0.00038 0.00000 0.01640 0.01617 -0.12053 D15 0.06436 -0.00169 0.00000 -0.01037 -0.01004 0.05433 D16 -3.04042 -0.00242 0.00000 -0.01402 -0.01368 -3.05411 D17 -3.13176 0.00067 0.00000 0.02033 0.02057 -3.11119 D18 0.04664 -0.00006 0.00000 0.01668 0.01692 0.06356 D19 1.22027 0.00055 0.00000 -0.06158 -0.06215 1.15812 D20 -1.88451 -0.00018 0.00000 -0.06523 -0.06580 -1.95032 D21 -0.28866 0.00186 0.00000 0.06276 0.06295 -0.22571 D22 2.86794 0.00162 0.00000 0.06670 0.06703 2.93497 D23 2.90375 -0.00029 0.00000 0.03442 0.03455 2.93830 D24 -0.22284 -0.00054 0.00000 0.03836 0.03863 -0.18421 D25 -2.23617 0.00036 0.00000 0.00181 0.00060 -2.23557 D26 0.92043 0.00012 0.00000 0.00575 0.00468 0.92511 D27 -0.98901 -0.00178 0.00000 -0.13161 -0.13170 -1.12071 D28 3.02515 -0.00011 0.00000 -0.15625 -0.15742 2.86773 D29 1.16401 -0.00010 0.00000 -0.08979 -0.08853 1.07549 D30 -0.04719 0.00097 0.00000 0.01933 0.01940 -0.02779 D31 3.13519 0.00023 0.00000 0.00904 0.00914 -3.13886 D32 3.08773 0.00085 0.00000 0.01206 0.01194 3.09967 D33 -0.01308 0.00012 0.00000 0.00176 0.00167 -0.01140 D34 0.11101 -0.00154 0.00000 -0.02917 -0.02933 0.08167 D35 -3.05439 -0.00115 0.00000 -0.01820 -0.01819 -3.07258 D36 -3.04638 -0.00128 0.00000 -0.03330 -0.03360 -3.07998 D37 0.07140 -0.00089 0.00000 -0.02232 -0.02246 0.04895 D38 0.06551 -0.00003 0.00000 -0.01378 -0.01366 0.05186 D39 -3.11498 0.00068 0.00000 -0.00395 -0.00386 -3.11885 D40 -3.05341 -0.00040 0.00000 -0.02422 -0.02427 -3.07768 D41 0.04928 0.00031 0.00000 -0.01439 -0.01447 0.03481 D42 -0.88547 -0.00104 0.00000 -0.15689 -0.15689 -1.04236 Item Value Threshold Converged? Maximum Force 0.004815 0.000450 NO RMS Force 0.001103 0.000300 NO Maximum Displacement 0.611156 0.001800 NO RMS Displacement 0.107452 0.001200 NO Predicted change in Energy=-1.143219D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.931881 0.076607 -0.340561 2 6 0 -0.754832 0.548755 -0.776253 3 6 0 -0.545880 1.981120 -1.120872 4 6 0 -1.409237 2.948555 -0.778427 5 1 0 0.264778 -1.381517 -0.615560 6 6 0 0.392962 -0.358278 -0.966359 7 6 0 0.663650 2.299620 -1.898830 8 6 0 1.661828 1.410856 -2.064274 9 6 0 1.532877 0.049115 -1.555665 10 1 0 0.717778 3.303115 -2.320536 11 1 0 2.583116 1.664304 -2.584687 12 1 0 2.380067 -0.619610 -1.699042 13 16 0 -3.799514 1.462051 -3.214078 14 8 0 -3.749129 2.332706 -2.110172 15 8 0 -3.142040 1.346344 -4.447828 16 1 0 -2.104467 -0.959091 -0.098007 17 1 0 -2.814087 0.689737 -0.226281 18 1 0 -2.299446 2.778672 -0.185110 19 1 0 -1.307725 3.978058 -1.089683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340968 0.000000 3 C 2.481342 1.487984 0.000000 4 C 2.951774 2.487427 1.341113 0.000000 5 H 2.650861 2.188921 3.495689 4.645254 0.000000 6 C 2.446557 1.475222 2.525487 3.770727 1.089270 7 C 3.755898 2.517499 1.472964 2.444030 3.918756 8 C 4.203112 2.870969 2.467627 3.667337 3.442073 9 C 3.671755 2.467942 2.871049 4.203200 2.130394 10 H 4.620752 3.484234 2.187166 2.651039 5.005789 11 H 5.286027 3.956865 3.468968 4.566263 4.304553 12 H 4.574176 3.470477 3.957177 5.285656 2.495772 13 S 3.696567 4.005894 3.903469 3.722300 5.599700 14 O 3.394687 3.731975 3.370924 2.761867 5.669283 15 O 4.466136 4.451446 4.267508 4.362820 5.808091 16 H 1.077630 2.134275 3.481420 4.026911 2.461632 17 H 1.080406 2.136089 2.759117 2.716750 3.731092 18 H 2.731378 2.776295 2.141666 1.083216 4.905885 19 H 4.021453 3.487700 2.137555 1.080306 5.605587 6 7 8 9 10 6 C 0.000000 7 C 2.829699 0.000000 8 C 2.438293 1.346712 0.000000 9 C 1.346350 2.436820 1.459332 0.000000 10 H 3.917282 1.089847 2.130151 3.440629 0.000000 11 H 3.392138 2.135035 1.088043 2.184198 2.496991 12 H 2.133941 3.392331 2.184503 1.088798 4.305488 13 S 5.093397 4.727709 5.581302 5.760305 4.959219 14 O 5.070169 4.417961 5.489114 5.781164 4.575937 15 O 5.246199 4.678612 5.363082 5.648209 4.822087 16 H 2.711487 4.639464 4.864960 4.046174 5.574145 17 H 3.454159 4.181363 4.892039 4.590617 4.867208 18 H 4.207121 3.456337 4.592806 4.900572 3.733460 19 H 4.659545 2.712599 4.044577 4.870601 2.464388 11 12 13 14 15 11 H 0.000000 12 H 2.458020 0.000000 13 S 6.416775 6.694465 0.000000 14 O 6.385081 6.815588 1.406836 0.000000 15 O 6.029080 6.474138 1.402783 2.608851 0.000000 16 H 5.919393 4.773846 4.294765 4.194001 5.031156 17 H 5.970064 5.555416 3.239516 2.668838 4.284874 18 H 5.553305 5.978140 3.627443 2.450782 4.575183 19 H 4.767299 5.925342 4.129450 3.115933 4.644112 16 17 18 19 16 H 0.000000 17 H 1.799624 0.000000 18 H 3.743858 2.151791 0.000000 19 H 5.098398 3.718555 1.800080 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 0.266306 -2.070873 0.128322 2 6 0 1.110458 -1.029344 0.099712 3 6 0 0.919668 0.178214 0.947944 4 6 0 0.067060 0.217278 1.982409 5 1 0 2.458484 -1.951911 -1.357365 6 6 0 2.266448 -1.025953 -0.816779 7 6 0 1.702982 1.369948 0.579415 8 6 0 2.726613 1.310688 -0.293683 9 6 0 3.034974 0.065838 -0.990038 10 1 0 1.421839 2.303667 1.066134 11 1 0 3.346333 2.175954 -0.519733 12 1 0 3.887010 0.070900 -1.667895 13 16 0 -2.704078 0.038903 -0.496400 14 8 0 -2.434110 -0.152502 0.870958 15 8 0 -2.506993 1.059977 -1.437869 16 1 0 0.382187 -2.947716 -0.487312 17 1 0 -0.617826 -2.104113 0.748389 18 1 0 -0.514103 -0.633775 2.316047 19 1 0 -0.136910 1.109961 2.555623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5653497 0.5379591 0.5286678 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 324.0846530456 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.878314 -0.477982 -0.007175 -0.006769 Ang= -57.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124928110815E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9996 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 -0.003017920 -0.001662571 -0.002049185 2 6 0.003581651 0.001285301 0.000879856 3 6 0.000413674 -0.003471349 -0.004521823 4 6 -0.000783605 0.001392086 0.000910340 5 1 0.000186658 0.000186647 0.000589784 6 6 -0.001016561 0.000520349 0.001071138 7 6 0.001033995 0.001365412 0.001003781 8 6 -0.000098795 -0.000759560 0.000095809 9 6 0.000246629 0.000309892 -0.000905278 10 1 0.000471782 0.000507469 0.000866062 11 1 -0.000403614 -0.000158192 -0.000792764 12 1 0.000082680 0.000134694 0.000298717 13 16 -0.000081000 0.000234627 0.001259310 14 8 -0.002447961 0.000705711 0.002256137 15 8 0.000987277 -0.001060846 -0.004257324 16 1 0.000255168 -0.000341739 0.001065469 17 1 0.000052262 0.000739701 0.001588787 18 1 -0.000361870 -0.000138556 -0.000654842 19 1 0.000899550 0.000210922 0.001296023 ------------------------------------------------------------------- Cartesian Forces: Max 0.004521823 RMS 0.001444130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004294557 RMS 0.000946623 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.54334 0.00248 0.00964 0.01196 0.01299 Eigenvalues --- 0.01638 0.01933 0.02243 0.02338 0.02584 Eigenvalues --- 0.02733 0.03166 0.03716 0.03988 0.06428 Eigenvalues --- 0.08135 0.08883 0.10062 0.10501 0.10673 Eigenvalues --- 0.10791 0.10953 0.11205 0.11359 0.11530 Eigenvalues --- 0.14230 0.15139 0.15626 0.17365 0.19701 Eigenvalues --- 0.22156 0.25419 0.26317 0.26454 0.26557 Eigenvalues --- 0.27244 0.27556 0.27703 0.28107 0.28530 Eigenvalues --- 0.40611 0.41699 0.42966 0.45746 0.51983 Eigenvalues --- 0.63217 0.63744 0.65839 0.68946 0.72306 Eigenvalues --- 1.67892 Eigenvectors required to have negative eigenvalues: R8 R19 A28 A29 R1 1 0.46108 -0.38119 0.35580 0.31953 -0.23355 D15 D17 D28 D16 D18 1 -0.22429 -0.21473 0.19095 -0.18552 -0.17596 RFO step: Lambda0=2.328967303D-07 Lambda=-1.35480513D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.934 Iteration 1 RMS(Cart)= 0.11050522 RMS(Int)= 0.01113700 Iteration 2 RMS(Cart)= 0.01787918 RMS(Int)= 0.00075226 Iteration 3 RMS(Cart)= 0.00011505 RMS(Int)= 0.00074985 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00074985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53406 0.00302 0.00000 0.00138 0.00138 2.53544 R2 2.03643 0.00053 0.00000 0.00174 0.00174 2.03816 R3 2.04167 0.00055 0.00000 0.00052 0.00052 2.04219 R4 2.81188 -0.00043 0.00000 0.00053 0.00074 2.81262 R5 2.78777 -0.00103 0.00000 0.00105 0.00105 2.78882 R6 2.53434 0.00161 0.00000 0.00409 0.00409 2.53842 R7 2.78350 0.00035 0.00000 0.00039 0.00049 2.78399 R8 6.37012 0.00167 0.00000 0.27293 0.27293 6.64305 R9 2.04698 -0.00004 0.00000 0.00135 0.00135 2.04833 R10 2.04148 -0.00009 0.00000 0.00002 0.00002 2.04150 R11 2.05842 -0.00001 0.00000 0.00021 0.00021 2.05863 R12 2.54423 0.00072 0.00000 -0.00026 -0.00040 2.54383 R13 2.54492 0.00011 0.00000 -0.00029 -0.00033 2.54459 R14 2.05951 0.00016 0.00000 0.00096 0.00096 2.06047 R15 2.75774 -0.00016 0.00000 -0.00067 -0.00082 2.75691 R16 2.05610 0.00000 0.00000 0.00032 0.00032 2.05642 R17 2.05753 -0.00006 0.00000 0.00039 0.00039 2.05792 R18 2.65853 0.00283 0.00000 0.01326 0.01326 2.67180 R19 2.65087 0.00429 0.00000 0.01190 0.01190 2.66277 A1 2.15568 0.00001 0.00000 -0.00147 -0.00149 2.15418 A2 2.15471 -0.00009 0.00000 0.00274 0.00272 2.15742 A3 1.97234 0.00013 0.00000 -0.00088 -0.00091 1.97142 A4 2.13820 0.00026 0.00000 0.00339 0.00327 2.14147 A5 2.10404 0.00006 0.00000 -0.00438 -0.00453 2.09951 A6 2.04065 -0.00031 0.00000 0.00092 0.00117 2.04182 A7 2.14702 -0.00060 0.00000 -0.00572 -0.00719 2.13983 A8 2.03284 0.00096 0.00000 0.00831 0.00620 2.03905 A9 1.60573 -0.00007 0.00000 -0.00656 -0.00802 1.59772 A10 2.10309 -0.00033 0.00000 -0.00194 0.00118 2.10427 A11 0.91216 0.00059 0.00000 -0.05639 -0.05387 0.85829 A12 2.21774 -0.00014 0.00000 0.08950 0.08781 2.30555 A13 2.16010 0.00002 0.00000 0.00127 0.00127 2.16137 A14 2.15722 -0.00006 0.00000 -0.00045 -0.00046 2.15676 A15 1.96545 0.00005 0.00000 -0.00069 -0.00069 1.96477 A16 2.03143 -0.00006 0.00000 -0.00015 -0.00004 2.03139 A17 2.12835 0.00001 0.00000 0.00079 0.00056 2.12890 A18 2.12333 0.00005 0.00000 -0.00065 -0.00054 2.12279 A19 2.13036 -0.00070 0.00000 0.00224 0.00217 2.13253 A20 2.03113 0.00033 0.00000 -0.00124 -0.00120 2.02993 A21 2.12153 0.00037 0.00000 -0.00106 -0.00104 2.12049 A22 2.10309 -0.00002 0.00000 0.00130 0.00096 2.10405 A23 2.13250 -0.00010 0.00000 -0.00140 -0.00128 2.13122 A24 2.04753 0.00013 0.00000 0.00027 0.00038 2.04791 A25 2.10566 0.00024 0.00000 0.00228 0.00184 2.10750 A26 2.13008 -0.00011 0.00000 -0.00085 -0.00069 2.12939 A27 2.04706 -0.00011 0.00000 -0.00102 -0.00086 2.04621 A28 2.38094 0.00327 0.00000 -0.04329 -0.04329 2.33765 A29 1.77192 0.00077 0.00000 -0.01689 -0.01689 1.75503 D1 3.12807 0.00109 0.00000 0.01142 0.01133 3.13940 D2 0.01341 0.00064 0.00000 0.01481 0.01490 0.02831 D3 0.02158 -0.00119 0.00000 -0.00333 -0.00342 0.01816 D4 -3.09308 -0.00164 0.00000 0.00006 0.00015 -3.09293 D5 0.23989 0.00048 0.00000 -0.02804 -0.02773 0.21216 D6 -2.87867 -0.00089 0.00000 -0.06045 -0.06017 -2.93884 D7 -0.54476 -0.00061 0.00000 0.04963 0.04801 -0.49674 D8 -2.92771 0.00093 0.00000 -0.03140 -0.03127 -2.95898 D9 0.23692 -0.00045 0.00000 -0.06381 -0.06371 0.17320 D10 2.57083 -0.00017 0.00000 0.04627 0.04447 2.61530 D11 -0.13257 0.00007 0.00000 0.01014 0.00987 -0.12271 D12 2.99559 0.00014 0.00000 0.00901 0.00842 3.00401 D13 3.03449 -0.00037 0.00000 0.01331 0.01320 3.04769 D14 -0.12053 -0.00030 0.00000 0.01217 0.01175 -0.10879 D15 0.05433 -0.00134 0.00000 -0.02461 -0.02414 0.03019 D16 -3.05411 -0.00180 0.00000 -0.03007 -0.02959 -3.08370 D17 -3.11119 0.00011 0.00000 0.00919 0.00954 -3.10165 D18 0.06356 -0.00036 0.00000 0.00373 0.00408 0.06764 D19 1.15812 -0.00007 0.00000 -0.09188 -0.09271 1.06541 D20 -1.95032 -0.00054 0.00000 -0.09734 -0.09816 -2.04848 D21 -0.22571 0.00115 0.00000 0.08477 0.08499 -0.14071 D22 2.93497 0.00092 0.00000 0.08826 0.08874 3.02370 D23 2.93830 -0.00019 0.00000 0.05328 0.05338 2.99167 D24 -0.18421 -0.00042 0.00000 0.05677 0.05712 -0.12709 D25 -2.23557 0.00035 0.00000 0.00503 0.00320 -2.23237 D26 0.92511 0.00012 0.00000 0.00853 0.00694 0.93205 D27 -1.12071 -0.00133 0.00000 -0.15047 -0.15050 -1.27121 D28 2.86773 -0.00017 0.00000 -0.18489 -0.18671 2.68102 D29 1.07549 -0.00014 0.00000 -0.09257 -0.09072 0.98477 D30 -0.02779 0.00062 0.00000 0.02573 0.02584 -0.00195 D31 -3.13886 0.00008 0.00000 0.00964 0.00981 -3.12905 D32 3.09967 0.00069 0.00000 0.02454 0.02432 3.12399 D33 -0.01140 0.00015 0.00000 0.00844 0.00829 -0.00311 D34 0.08167 -0.00101 0.00000 -0.05016 -0.05040 0.03127 D35 -3.07258 -0.00082 0.00000 -0.03335 -0.03331 -3.10589 D36 -3.07998 -0.00077 0.00000 -0.05383 -0.05434 -3.13432 D37 0.04895 -0.00058 0.00000 -0.03702 -0.03724 0.01171 D38 0.05186 0.00000 0.00000 -0.00752 -0.00729 0.04456 D39 -3.11885 0.00052 0.00000 0.00783 0.00799 -3.11086 D40 -3.07768 -0.00017 0.00000 -0.02352 -0.02358 -3.10126 D41 0.03481 0.00034 0.00000 -0.00817 -0.00830 0.02651 D42 -1.04236 -0.00093 0.00000 -0.17191 -0.17191 -1.21427 Item Value Threshold Converged? Maximum Force 0.004295 0.000450 NO RMS Force 0.000947 0.000300 NO Maximum Displacement 0.663965 0.001800 NO RMS Displacement 0.122434 0.001200 NO Predicted change in Energy=-8.417006D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.888583 0.058174 -0.313937 2 6 0 -0.717827 0.533700 -0.764892 3 6 0 -0.527436 1.954809 -1.164222 4 6 0 -1.427123 2.912123 -0.884034 5 1 0 0.320504 -1.380934 -0.541550 6 6 0 0.441146 -0.366626 -0.920198 7 6 0 0.716077 2.282620 -1.882977 8 6 0 1.714178 1.391269 -2.032821 9 6 0 1.581174 0.034627 -1.513002 10 1 0 0.796391 3.298343 -2.271215 11 1 0 2.645422 1.644736 -2.535554 12 1 0 2.432546 -0.632788 -1.638110 13 16 0 -3.936134 1.502109 -3.250722 14 8 0 -3.914427 2.257202 -2.055588 15 8 0 -3.403759 1.697699 -4.540615 16 1 0 -2.040159 -0.969364 -0.023317 17 1 0 -2.782225 0.658689 -0.220920 18 1 0 -2.340959 2.737443 -0.327890 19 1 0 -1.329989 3.937288 -1.210663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341700 0.000000 3 C 2.484539 1.488376 0.000000 4 C 2.946690 2.484792 1.343277 0.000000 5 H 2.646301 2.189483 3.497700 4.647777 0.000000 6 C 2.444514 1.475780 2.527204 3.773848 1.089380 7 C 3.767533 2.522878 1.473225 2.446930 3.921420 8 C 4.208514 2.873623 2.469184 3.674299 3.442575 9 C 3.671175 2.468632 2.873148 4.210158 2.129981 10 H 4.640983 3.493582 2.187015 2.649047 5.011372 11 H 5.292445 3.959935 3.470407 4.573774 4.305343 12 H 4.571982 3.471030 3.960015 5.294532 2.494571 13 S 3.860326 4.180271 4.022144 3.726190 5.811240 14 O 3.460219 3.854168 3.515350 2.826331 5.784720 15 O 4.780022 4.777574 4.442901 4.330417 6.272212 16 H 1.078550 2.134877 3.484363 4.022759 2.451670 17 H 1.080679 2.138520 2.766554 2.711824 3.726902 18 H 2.717227 2.771644 2.144956 1.083931 4.908164 19 H 4.020406 3.486812 2.139269 1.080317 5.608505 6 7 8 9 10 6 C 0.000000 7 C 2.832143 0.000000 8 C 2.439002 1.346538 0.000000 9 C 1.346137 2.436954 1.458896 0.000000 10 H 3.922174 1.090355 2.129812 3.441310 0.000000 11 H 3.393197 2.134274 1.088211 2.184190 2.494636 12 H 2.133521 3.392024 2.183725 1.089004 4.304837 13 S 5.299443 4.911516 5.781141 5.967735 5.155840 14 O 5.210048 4.633790 5.694870 5.952803 4.829315 15 O 5.670288 4.937431 5.707557 6.064801 5.035226 16 H 2.706393 4.650868 4.868854 4.042426 5.595747 17 H 3.454039 4.199727 4.902785 4.593276 4.896731 18 H 4.210247 3.459860 4.600338 4.908445 3.732839 19 H 4.663149 2.715938 4.052790 4.878221 2.460592 11 12 13 14 15 11 H 0.000000 12 H 2.457201 0.000000 13 S 6.621834 6.907849 0.000000 14 O 6.605839 6.986444 1.413854 0.000000 15 O 6.373042 6.922295 1.409079 2.597920 0.000000 16 H 5.924485 4.767172 4.485426 4.248969 5.420205 17 H 5.982405 5.556094 3.350009 2.683864 4.486158 18 H 5.561635 5.988446 3.551560 2.385660 4.467401 19 H 4.776508 5.935063 4.109006 3.196233 4.517175 16 17 18 19 16 H 0.000000 17 H 1.800075 0.000000 18 H 3.731443 2.127763 0.000000 19 H 5.097977 3.719918 1.800271 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 0.394406 -2.080456 0.110408 2 6 0 1.210729 -1.015986 0.084367 3 6 0 0.960918 0.208776 0.892337 4 6 0 0.046930 0.253192 1.875721 5 1 0 2.619817 -1.938739 -1.314503 6 6 0 2.394508 -1.007072 -0.796833 7 6 0 1.778561 1.392603 0.575466 8 6 0 2.815424 1.339525 -0.282008 9 6 0 3.147420 0.095589 -0.968140 10 1 0 1.512718 2.315653 1.091392 11 1 0 3.438703 2.206885 -0.490365 12 1 0 4.014325 0.105884 -1.627156 13 16 0 -2.801956 -0.007250 -0.511853 14 8 0 -2.510264 -0.343230 0.830166 15 8 0 -2.809803 1.200368 -1.237869 16 1 0 0.562979 -2.972823 -0.471429 17 1 0 -0.509160 -2.127082 0.701391 18 1 0 -0.557252 -0.594827 2.176945 19 1 0 -0.183657 1.146932 2.437096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6113411 0.5036364 0.4837398 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 321.2989177337 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 -0.010903 -0.003676 -0.009181 Ang= -1.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133835838681E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9996 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 -0.001972234 -0.001438423 -0.001172822 2 6 0.002796520 0.000584916 -0.000622158 3 6 -0.000046775 -0.001384776 -0.000361707 4 6 0.001143782 0.000063114 -0.000473980 5 1 0.000094239 0.000182965 0.000415310 6 6 -0.001489681 0.000832830 0.000727353 7 6 -0.000313261 0.001174030 0.000521358 8 6 0.000149616 -0.000472901 0.000626545 9 6 0.000506158 0.000067515 -0.001034577 10 1 -0.000059590 -0.000025763 -0.000008730 11 1 -0.000214552 -0.000104773 -0.000433564 12 1 0.000022887 0.000139537 0.000253472 13 16 0.002250967 0.004177192 0.001580874 14 8 -0.002393960 -0.002994548 -0.000941213 15 8 -0.000979086 -0.001490188 -0.000932920 16 1 0.000135791 0.000008291 0.000535977 17 1 0.000020419 0.000861867 0.001084490 18 1 -0.000346662 -0.000243942 -0.000840104 19 1 0.000695423 0.000063057 0.001076394 ------------------------------------------------------------------- Cartesian Forces: Max 0.004177192 RMS 0.001159138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005203222 RMS 0.000770811 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.54216 0.00237 0.00966 0.01198 0.01299 Eigenvalues --- 0.01636 0.01931 0.02244 0.02333 0.02583 Eigenvalues --- 0.02733 0.03166 0.03708 0.03971 0.06410 Eigenvalues --- 0.08125 0.08875 0.09908 0.10471 0.10666 Eigenvalues --- 0.10767 0.10953 0.11119 0.11353 0.11488 Eigenvalues --- 0.13939 0.15138 0.15650 0.17028 0.19679 Eigenvalues --- 0.22033 0.25402 0.26314 0.26455 0.26557 Eigenvalues --- 0.27237 0.27557 0.27702 0.28110 0.28530 Eigenvalues --- 0.40593 0.41671 0.42968 0.45744 0.51971 Eigenvalues --- 0.63228 0.63623 0.65803 0.68905 0.72306 Eigenvalues --- 1.67489 Eigenvectors required to have negative eigenvalues: R8 R19 A28 A29 R1 1 -0.46652 0.38108 -0.35551 -0.31923 0.23354 D15 D17 D28 D16 D18 1 0.22505 0.21550 -0.19230 0.18635 0.17680 RFO step: Lambda0=1.377281983D-05 Lambda=-5.80713080D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08910848 RMS(Int)= 0.00427791 Iteration 2 RMS(Cart)= 0.00455742 RMS(Int)= 0.00046720 Iteration 3 RMS(Cart)= 0.00002196 RMS(Int)= 0.00046708 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53544 0.00194 0.00000 0.00457 0.00457 2.54001 R2 2.03816 0.00012 0.00000 0.00030 0.00030 2.03847 R3 2.04219 0.00056 0.00000 0.00146 0.00146 2.04365 R4 2.81262 -0.00102 0.00000 0.00074 0.00087 2.81349 R5 2.78882 -0.00142 0.00000 -0.00270 -0.00268 2.78614 R6 2.53842 -0.00113 0.00000 -0.00164 -0.00164 2.53678 R7 2.78399 -0.00047 0.00000 -0.00038 -0.00032 2.78368 R8 6.64305 0.00113 0.00000 0.19345 0.19345 6.83649 R9 2.04833 -0.00010 0.00000 0.00092 0.00092 2.04926 R10 2.04150 -0.00020 0.00000 -0.00033 -0.00033 2.04117 R11 2.05863 -0.00004 0.00000 0.00035 0.00035 2.05898 R12 2.54383 0.00075 0.00000 0.00051 0.00043 2.54426 R13 2.54459 0.00027 0.00000 -0.00022 -0.00026 2.54432 R14 2.06047 -0.00003 0.00000 0.00002 0.00002 2.06050 R15 2.75691 -0.00016 0.00000 -0.00020 -0.00031 2.75660 R16 2.05642 -0.00001 0.00000 0.00048 0.00048 2.05690 R17 2.05792 -0.00010 0.00000 -0.00065 -0.00065 2.05727 R18 2.67180 -0.00200 0.00000 -0.00842 -0.00842 2.66338 R19 2.66277 0.00028 0.00000 0.00255 0.00255 2.66532 A1 2.15418 0.00022 0.00000 -0.00054 -0.00059 2.15360 A2 2.15742 -0.00042 0.00000 -0.00315 -0.00320 2.15422 A3 1.97142 0.00023 0.00000 0.00399 0.00394 1.97537 A4 2.14147 -0.00057 0.00000 0.00043 0.00037 2.14185 A5 2.09951 0.00057 0.00000 -0.00300 -0.00308 2.09643 A6 2.04182 0.00001 0.00000 0.00232 0.00241 2.04423 A7 2.13983 -0.00013 0.00000 0.00085 0.00002 2.13986 A8 2.03905 0.00077 0.00000 0.00272 0.00126 2.04030 A9 1.59772 -0.00051 0.00000 -0.00673 -0.00765 1.59006 A10 2.10427 -0.00064 0.00000 -0.00382 -0.00194 2.10233 A11 0.85829 0.00071 0.00000 -0.03331 -0.03147 0.82682 A12 2.30555 -0.00019 0.00000 0.06766 0.06680 2.37235 A13 2.16137 -0.00003 0.00000 0.00044 0.00042 2.16179 A14 2.15676 -0.00009 0.00000 -0.00029 -0.00031 2.15645 A15 1.96477 0.00012 0.00000 0.00011 0.00009 1.96486 A16 2.03139 -0.00007 0.00000 -0.00135 -0.00126 2.03012 A17 2.12890 -0.00002 0.00000 0.00135 0.00115 2.13005 A18 2.12279 0.00009 0.00000 -0.00010 -0.00002 2.12278 A19 2.13253 -0.00059 0.00000 0.00138 0.00127 2.13380 A20 2.02993 0.00025 0.00000 -0.00059 -0.00053 2.02940 A21 2.12049 0.00034 0.00000 -0.00084 -0.00080 2.11969 A22 2.10405 -0.00004 0.00000 0.00210 0.00178 2.10583 A23 2.13122 -0.00002 0.00000 -0.00130 -0.00118 2.13004 A24 2.04791 0.00007 0.00000 -0.00085 -0.00073 2.04718 A25 2.10750 -0.00011 0.00000 -0.00128 -0.00164 2.10586 A26 2.12939 0.00005 0.00000 0.00099 0.00109 2.13049 A27 2.04621 0.00006 0.00000 0.00051 0.00062 2.04683 A28 2.33765 0.00520 0.00000 -0.00288 -0.00288 2.33476 A29 1.75503 0.00034 0.00000 -0.00995 -0.00995 1.74508 D1 3.13940 0.00063 0.00000 0.01078 0.01073 -3.13305 D2 0.02831 0.00028 0.00000 0.02093 0.02098 0.04929 D3 0.01816 -0.00087 0.00000 -0.00873 -0.00878 0.00938 D4 -3.09293 -0.00122 0.00000 0.00141 0.00146 -3.09147 D5 0.21216 0.00008 0.00000 -0.01246 -0.01228 0.19989 D6 -2.93884 -0.00035 0.00000 -0.04313 -0.04289 -2.98173 D7 -0.49674 -0.00051 0.00000 0.04053 0.03947 -0.45727 D8 -2.95898 0.00043 0.00000 -0.02238 -0.02232 -2.98130 D9 0.17320 0.00000 0.00000 -0.05305 -0.05294 0.12027 D10 2.61530 -0.00016 0.00000 0.03061 0.02943 2.64472 D11 -0.12271 0.00000 0.00000 -0.00008 -0.00026 -0.12296 D12 3.00401 0.00013 0.00000 -0.00779 -0.00815 2.99585 D13 3.04769 -0.00031 0.00000 0.00953 0.00946 3.05714 D14 -0.10879 -0.00019 0.00000 0.00182 0.00156 -0.10722 D15 0.03019 -0.00073 0.00000 0.00091 0.00117 0.03136 D16 -3.08370 -0.00091 0.00000 -0.01164 -0.01138 -3.09509 D17 -3.10165 -0.00029 0.00000 0.03266 0.03282 -3.06883 D18 0.06764 -0.00047 0.00000 0.02011 0.02027 0.08791 D19 1.06541 -0.00058 0.00000 -0.05440 -0.05481 1.01060 D20 -2.04848 -0.00076 0.00000 -0.06695 -0.06736 -2.11584 D21 -0.14071 0.00027 0.00000 0.07483 0.07487 -0.06585 D22 3.02370 0.00004 0.00000 0.07733 0.07752 3.10123 D23 2.99167 -0.00015 0.00000 0.04484 0.04496 3.03663 D24 -0.12709 -0.00038 0.00000 0.04734 0.04762 -0.07948 D25 -2.23237 0.00033 0.00000 0.00841 0.00728 -2.22509 D26 0.93205 0.00010 0.00000 0.01091 0.00993 0.94198 D27 -1.27121 -0.00062 0.00000 -0.10382 -0.10394 -1.37514 D28 2.68102 -0.00045 0.00000 -0.13910 -0.14002 2.54100 D29 0.98477 -0.00016 0.00000 -0.05529 -0.05426 0.93050 D30 -0.00195 0.00028 0.00000 0.03318 0.03325 0.03129 D31 -3.12905 -0.00003 0.00000 0.01432 0.01443 -3.11462 D32 3.12399 0.00041 0.00000 0.02506 0.02492 -3.13428 D33 -0.00311 0.00010 0.00000 0.00620 0.00610 0.00299 D34 0.03127 -0.00026 0.00000 -0.04240 -0.04257 -0.01130 D35 -3.10589 -0.00037 0.00000 -0.02866 -0.02865 -3.13454 D36 -3.13432 -0.00003 0.00000 -0.04502 -0.04536 3.10351 D37 0.01171 -0.00013 0.00000 -0.03128 -0.03143 -0.01973 D38 0.04456 -0.00007 0.00000 -0.01358 -0.01345 0.03112 D39 -3.11086 0.00023 0.00000 0.00441 0.00450 -3.10636 D40 -3.10126 0.00004 0.00000 -0.02668 -0.02673 -3.12799 D41 0.02651 0.00033 0.00000 -0.00869 -0.00878 0.01773 D42 -1.21427 -0.00075 0.00000 -0.15046 -0.15046 -1.36473 Item Value Threshold Converged? Maximum Force 0.005203 0.000450 NO RMS Force 0.000771 0.000300 NO Maximum Displacement 0.474180 0.001800 NO RMS Displacement 0.089962 0.001200 NO Predicted change in Energy=-3.248053D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.862197 0.045461 -0.311813 2 6 0 -0.689527 0.524711 -0.761051 3 6 0 -0.511244 1.937215 -1.196577 4 6 0 -1.431895 2.886741 -0.966661 5 1 0 0.356395 -1.377363 -0.490030 6 6 0 0.475618 -0.369847 -0.887333 7 6 0 0.760772 2.275180 -1.858132 8 6 0 1.756651 1.380344 -2.000539 9 6 0 1.616668 0.023287 -1.484114 10 1 0 0.864904 3.302696 -2.207804 11 1 0 2.697678 1.635723 -2.484282 12 1 0 2.468480 -0.644753 -1.599505 13 16 0 -4.029004 1.535402 -3.271782 14 8 0 -4.022563 2.197613 -2.027661 15 8 0 -3.654685 1.910693 -4.578821 16 1 0 -2.001598 -0.973522 0.013546 17 1 0 -2.761513 0.641866 -0.240604 18 1 0 -2.356677 2.713741 -0.427388 19 1 0 -1.337446 3.905931 -1.311676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344117 0.000000 3 C 2.487291 1.488836 0.000000 4 C 2.947348 2.484466 1.342409 0.000000 5 H 2.641655 2.187530 3.498346 4.648412 0.000000 6 C 2.443171 1.474363 2.528253 3.774953 1.089564 7 C 3.773953 2.524103 1.473058 2.444691 3.921262 8 C 4.210673 2.872668 2.469778 3.674909 3.441990 9 C 3.671142 2.468356 2.876422 4.214364 2.130331 10 H 4.652036 3.496648 2.186527 2.643622 5.011215 11 H 5.295377 3.959423 3.470772 4.574013 4.305500 12 H 4.570483 3.470398 3.963289 5.299516 2.495708 13 S 3.959343 4.298532 4.103970 3.726215 5.954332 14 O 3.499011 3.938532 3.617717 2.883086 5.858331 15 O 4.989936 5.028765 4.617521 4.352145 6.604414 16 H 1.078711 2.136875 3.486824 4.023307 2.444751 17 H 1.081452 2.139560 2.766862 2.708230 3.723016 18 H 2.716170 2.771745 2.144824 1.084420 4.909359 19 H 4.022228 3.486493 2.138154 1.080140 5.608688 6 7 8 9 10 6 C 0.000000 7 C 2.831949 0.000000 8 C 2.437917 1.346398 0.000000 9 C 1.346365 2.437924 1.458730 0.000000 10 H 3.922087 1.090368 2.129228 3.441424 0.000000 11 H 3.392655 2.133676 1.088466 2.183774 2.492850 12 H 2.134072 3.392516 2.183700 1.088658 4.303933 13 S 5.441250 5.048528 5.925699 6.111945 5.310905 14 O 5.303380 4.786967 5.836778 6.068284 5.014079 15 O 5.990606 5.199160 6.017588 6.397396 5.290186 16 H 2.704183 4.657031 4.870488 4.040849 5.606895 17 H 3.452657 4.206020 4.904745 4.593194 4.909256 18 H 4.212121 3.458013 4.601328 4.913520 3.727645 19 H 4.663641 2.713020 4.052969 4.881746 2.453015 11 12 13 14 15 11 H 0.000000 12 H 2.456814 0.000000 13 S 6.773365 7.054565 0.000000 14 O 6.759132 7.099015 1.409398 0.000000 15 O 6.694417 7.273223 1.410429 2.593468 0.000000 16 H 5.927099 4.763572 4.604178 4.278659 5.669323 17 H 5.985366 5.554712 3.404847 2.684059 4.607365 18 H 5.562323 5.994621 3.503675 2.366947 4.423133 19 H 4.776094 5.939414 4.087286 3.262030 4.474908 16 17 18 19 16 H 0.000000 17 H 1.803203 0.000000 18 H 3.730471 2.119303 0.000000 19 H 5.099644 3.718774 1.800588 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 0.467809 -2.068302 0.178250 2 6 0 1.278848 -0.998348 0.114474 3 6 0 0.995916 0.270335 0.840440 4 6 0 0.042629 0.368709 1.780455 5 1 0 2.720402 -1.988809 -1.199375 6 6 0 2.480568 -1.030810 -0.739082 7 6 0 1.851208 1.426225 0.520607 8 6 0 2.892915 1.336499 -0.327675 9 6 0 3.228093 0.066507 -0.962237 10 1 0 1.610415 2.360242 1.029069 11 1 0 3.526565 2.191406 -0.556543 12 1 0 4.101342 0.048649 -1.612079 13 16 0 -2.866123 -0.046887 -0.511078 14 8 0 -2.554643 -0.422876 0.811047 15 8 0 -3.066351 1.193872 -1.151186 16 1 0 0.666049 -2.995087 -0.336909 17 1 0 -0.449702 -2.087123 0.750401 18 1 0 -0.573442 -0.462400 2.105542 19 1 0 -0.203624 1.290446 2.286876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576383 0.4782831 0.4543163 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 319.4048614863 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 0.015436 -0.003442 -0.005312 Ang= 1.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137109155822E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9996 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 0.000767324 0.000468863 -0.000713975 2 6 -0.000654785 -0.000192135 -0.001009182 3 6 0.001889465 -0.001779470 0.002754974 4 6 0.000314402 0.000798553 -0.000136174 5 1 0.000187927 0.000090971 0.000293540 6 6 -0.001039255 0.000135966 -0.000072855 7 6 -0.000858501 0.000722104 -0.000740789 8 6 0.000678740 -0.000418112 0.000712575 9 6 0.000205382 0.000395205 -0.000477494 10 1 -0.000373019 -0.000226071 -0.000839622 11 1 -0.000069870 -0.000004372 -0.000086601 12 1 0.000051676 0.000039076 0.000187788 13 16 0.001944037 0.002811843 -0.003306855 14 8 -0.001771254 -0.001170466 0.003223403 15 8 -0.001028467 -0.002039468 0.000012808 16 1 -0.000102634 0.000123116 -0.000075213 17 1 -0.000002432 0.000438615 0.000708947 18 1 -0.000692463 -0.000394545 -0.001465233 19 1 0.000553726 0.000200328 0.001029959 ------------------------------------------------------------------- Cartesian Forces: Max 0.003306855 RMS 0.001116806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005625564 RMS 0.000798655 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.54099 0.00190 0.00976 0.01203 0.01306 Eigenvalues --- 0.01654 0.01930 0.02248 0.02332 0.02584 Eigenvalues --- 0.02733 0.03165 0.03700 0.03964 0.06398 Eigenvalues --- 0.08134 0.08877 0.09732 0.10448 0.10662 Eigenvalues --- 0.10750 0.10950 0.11070 0.11348 0.11472 Eigenvalues --- 0.13686 0.15130 0.15644 0.16737 0.19655 Eigenvalues --- 0.21946 0.25386 0.26312 0.26455 0.26557 Eigenvalues --- 0.27230 0.27557 0.27700 0.28110 0.28525 Eigenvalues --- 0.40576 0.41649 0.42965 0.45732 0.51970 Eigenvalues --- 0.63212 0.63539 0.65776 0.68871 0.72305 Eigenvalues --- 1.67169 Eigenvectors required to have negative eigenvalues: R8 R19 A28 A29 R1 1 0.47585 -0.38112 0.35564 0.31873 -0.23349 D15 D17 D28 D16 D18 1 -0.22524 -0.21475 0.18901 -0.18704 -0.17655 RFO step: Lambda0=2.473626890D-05 Lambda=-2.34931346D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05719454 RMS(Int)= 0.00182768 Iteration 2 RMS(Cart)= 0.00203679 RMS(Int)= 0.00021046 Iteration 3 RMS(Cart)= 0.00000359 RMS(Int)= 0.00021045 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54001 -0.00097 0.00000 -0.00023 -0.00023 2.53978 R2 2.03847 -0.00013 0.00000 0.00084 0.00084 2.03931 R3 2.04365 0.00029 0.00000 0.00069 0.00069 2.04433 R4 2.81349 -0.00159 0.00000 -0.00078 -0.00071 2.81279 R5 2.78614 -0.00064 0.00000 0.00119 0.00119 2.78733 R6 2.53678 0.00021 0.00000 0.00344 0.00344 2.54023 R7 2.78368 -0.00018 0.00000 0.00109 0.00114 2.78481 R8 6.83649 0.00082 0.00000 0.08214 0.08214 6.91864 R9 2.04926 -0.00008 0.00000 0.00047 0.00047 2.04972 R10 2.04117 -0.00009 0.00000 -0.00040 -0.00040 2.04077 R11 2.05898 0.00000 0.00000 -0.00016 -0.00016 2.05882 R12 2.54426 0.00055 0.00000 0.00050 0.00045 2.54471 R13 2.54432 0.00046 0.00000 0.00093 0.00092 2.54524 R14 2.06050 0.00002 0.00000 -0.00031 -0.00031 2.06019 R15 2.75660 -0.00013 0.00000 0.00001 -0.00005 2.75655 R16 2.05690 -0.00002 0.00000 -0.00019 -0.00019 2.05671 R17 2.05727 0.00000 0.00000 0.00054 0.00054 2.05781 R18 2.66338 0.00254 0.00000 0.01327 0.01327 2.67664 R19 2.66532 -0.00083 0.00000 0.00614 0.00614 2.67146 A1 2.15360 0.00021 0.00000 -0.00035 -0.00035 2.15325 A2 2.15422 -0.00020 0.00000 0.00152 0.00152 2.15574 A3 1.97537 -0.00001 0.00000 -0.00117 -0.00117 1.97419 A4 2.14185 -0.00107 0.00000 0.00092 0.00086 2.14270 A5 2.09643 0.00106 0.00000 0.00167 0.00158 2.09801 A6 2.04423 0.00003 0.00000 -0.00270 -0.00257 2.04167 A7 2.13986 -0.00042 0.00000 -0.00532 -0.00580 2.13405 A8 2.04030 0.00079 0.00000 0.00628 0.00586 2.04617 A9 1.59006 -0.00087 0.00000 -0.00993 -0.01026 1.57980 A10 2.10233 -0.00036 0.00000 -0.00115 -0.00026 2.10207 A11 0.82682 0.00047 0.00000 -0.02516 -0.02437 0.80246 A12 2.37235 -0.00027 0.00000 0.03823 0.03772 2.41007 A13 2.16179 -0.00001 0.00000 -0.00026 -0.00026 2.16154 A14 2.15645 -0.00001 0.00000 -0.00072 -0.00072 2.15572 A15 1.96486 0.00002 0.00000 0.00098 0.00098 1.96584 A16 2.03012 0.00016 0.00000 0.00132 0.00133 2.03145 A17 2.13005 -0.00016 0.00000 -0.00099 -0.00101 2.12904 A18 2.12278 0.00001 0.00000 -0.00021 -0.00021 2.12257 A19 2.13380 -0.00055 0.00000 -0.00351 -0.00343 2.13037 A20 2.02940 0.00026 0.00000 0.00154 0.00150 2.03090 A21 2.11969 0.00030 0.00000 0.00198 0.00194 2.12163 A22 2.10583 -0.00021 0.00000 -0.00075 -0.00079 2.10504 A23 2.13004 0.00007 0.00000 0.00004 0.00006 2.13009 A24 2.04718 0.00014 0.00000 0.00060 0.00061 2.04780 A25 2.10586 0.00008 0.00000 0.00320 0.00312 2.10898 A26 2.13049 -0.00007 0.00000 -0.00190 -0.00187 2.12862 A27 2.04683 -0.00001 0.00000 -0.00132 -0.00128 2.04555 A28 2.33476 0.00563 0.00000 -0.01034 -0.01034 2.32443 A29 1.74508 0.00026 0.00000 -0.00020 -0.00020 1.74488 D1 -3.13305 0.00011 0.00000 -0.01052 -0.01054 3.13959 D2 0.04929 -0.00022 0.00000 -0.00693 -0.00691 0.04238 D3 0.00938 -0.00050 0.00000 -0.01506 -0.01508 -0.00570 D4 -3.09147 -0.00083 0.00000 -0.01147 -0.01145 -3.10292 D5 0.19989 -0.00039 0.00000 -0.01210 -0.01201 0.18788 D6 -2.98173 0.00005 0.00000 -0.01747 -0.01738 -2.99910 D7 -0.45727 -0.00051 0.00000 0.02978 0.02926 -0.42801 D8 -2.98130 -0.00005 0.00000 -0.01549 -0.01545 -2.99675 D9 0.12027 0.00039 0.00000 -0.02087 -0.02081 0.09945 D10 2.64472 -0.00017 0.00000 0.02639 0.02582 2.67054 D11 -0.12296 -0.00004 0.00000 -0.00381 -0.00391 -0.12687 D12 2.99585 0.00028 0.00000 0.00219 0.00199 2.99784 D13 3.05714 -0.00032 0.00000 -0.00050 -0.00055 3.05660 D14 -0.10722 -0.00001 0.00000 0.00550 0.00535 -0.10187 D15 0.03136 -0.00065 0.00000 -0.01382 -0.01372 0.01763 D16 -3.09509 -0.00038 0.00000 -0.01409 -0.01400 -3.10908 D17 -3.06883 -0.00114 0.00000 -0.00842 -0.00832 -3.07715 D18 0.08791 -0.00086 0.00000 -0.00869 -0.00859 0.07932 D19 1.01060 -0.00105 0.00000 -0.05987 -0.06006 0.95054 D20 -2.11584 -0.00077 0.00000 -0.06014 -0.06033 -2.17617 D21 -0.06585 -0.00055 0.00000 0.03004 0.03008 -0.03577 D22 3.10123 -0.00072 0.00000 0.02978 0.02990 3.13113 D23 3.03663 -0.00012 0.00000 0.02468 0.02468 3.06131 D24 -0.07948 -0.00029 0.00000 0.02442 0.02450 -0.05498 D25 -2.22509 0.00024 0.00000 -0.01031 -0.01079 -2.23588 D26 0.94198 0.00007 0.00000 -0.01057 -0.01097 0.93102 D27 -1.37514 -0.00027 0.00000 -0.07787 -0.07776 -1.45290 D28 2.54100 -0.00029 0.00000 -0.10500 -0.10553 2.43548 D29 0.93050 -0.00039 0.00000 -0.04433 -0.04392 0.88658 D30 0.03129 -0.00019 0.00000 0.00372 0.00375 0.03504 D31 -3.11462 -0.00020 0.00000 -0.00097 -0.00090 -3.11552 D32 -3.13428 0.00015 0.00000 0.01006 0.00997 -3.12430 D33 0.00299 0.00013 0.00000 0.00536 0.00532 0.00831 D34 -0.01130 0.00034 0.00000 -0.02220 -0.02224 -0.03354 D35 -3.13454 0.00008 0.00000 -0.01550 -0.01546 3.13319 D36 3.10351 0.00052 0.00000 -0.02194 -0.02206 3.08144 D37 -0.01973 0.00025 0.00000 -0.01524 -0.01528 -0.03501 D38 0.03112 0.00001 0.00000 0.00457 0.00466 0.03578 D39 -3.10636 0.00002 0.00000 0.00905 0.00910 -3.09725 D40 -3.12799 0.00026 0.00000 -0.00183 -0.00181 -3.12980 D41 0.01773 0.00027 0.00000 0.00265 0.00263 0.02035 D42 -1.36473 -0.00054 0.00000 -0.07557 -0.07557 -1.44030 Item Value Threshold Converged? Maximum Force 0.005626 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 0.286415 0.001800 NO RMS Displacement 0.057962 0.001200 NO Predicted change in Energy=-1.101078D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.849595 0.039368 -0.316007 2 6 0 -0.674928 0.517462 -0.760870 3 6 0 -0.498499 1.922772 -1.218579 4 6 0 -1.437537 2.864549 -1.023078 5 1 0 0.382517 -1.374039 -0.452129 6 6 0 0.496918 -0.372247 -0.864790 7 6 0 0.785648 2.269253 -1.853079 8 6 0 1.783601 1.374057 -1.982713 9 6 0 1.641435 0.021622 -1.454953 10 1 0 0.895732 3.299577 -2.191989 11 1 0 2.729061 1.628055 -2.458243 12 1 0 2.498130 -0.643455 -1.552673 13 16 0 -4.080459 1.564627 -3.279713 14 8 0 -4.069602 2.154166 -1.991859 15 8 0 -3.804341 2.062258 -4.573777 16 1 0 -1.988900 -0.977836 0.016368 17 1 0 -2.750684 0.634481 -0.251177 18 1 0 -2.376548 2.684262 -0.510967 19 1 0 -1.343134 3.882186 -1.372000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343994 0.000000 3 C 2.487429 1.488462 0.000000 4 C 2.941325 2.481762 1.344231 0.000000 5 H 2.645481 2.188901 3.497512 4.648033 0.000000 6 C 2.444732 1.474993 2.526486 3.774125 1.089479 7 C 3.778820 2.528828 1.473660 2.446595 3.924124 8 C 4.214192 2.875938 2.468394 3.676710 3.443509 9 C 3.672166 2.468429 2.872204 4.212934 2.130352 10 H 4.656726 3.500748 2.187922 2.645704 5.013301 11 H 5.298792 3.962529 3.469981 4.577025 4.306197 12 H 4.571466 3.470300 3.959410 5.298683 2.494147 13 S 4.010826 4.363343 4.148130 3.710423 6.045589 14 O 3.494179 3.964586 3.661186 2.893259 5.885606 15 O 5.103109 5.168934 4.712261 4.341992 6.806313 16 H 1.079158 2.136946 3.487106 4.018504 2.449507 17 H 1.081815 2.140617 2.769096 2.700627 3.727128 18 H 2.703915 2.766403 2.146544 1.084667 4.907720 19 H 4.017322 3.484443 2.139217 1.079927 5.608202 6 7 8 9 10 6 C 0.000000 7 C 2.835066 0.000000 8 C 2.440262 1.346883 0.000000 9 C 1.346604 2.437770 1.458705 0.000000 10 H 3.924640 1.090205 2.130666 3.441552 0.000000 11 H 3.394519 2.134061 1.088365 2.184067 2.495190 12 H 2.133445 3.392154 2.183081 1.088947 4.303941 13 S 5.525913 5.119647 6.008805 6.200861 5.381048 14 O 5.339116 4.858596 5.904968 6.119800 5.099663 15 O 6.179339 5.339760 6.197768 6.599070 5.412445 16 H 2.706007 4.662246 4.874371 4.042652 5.611970 17 H 3.454988 4.212387 4.909677 4.595147 4.915876 18 H 4.210018 3.460200 4.603208 4.911716 3.729915 19 H 4.662966 2.713798 4.054646 4.880418 2.454452 11 12 13 14 15 11 H 0.000000 12 H 2.456246 0.000000 13 S 6.859184 7.150953 0.000000 14 O 6.834920 7.152250 1.416419 0.000000 15 O 6.881087 7.494604 1.413676 2.597135 0.000000 16 H 5.930727 4.765201 4.658636 4.262831 5.797191 17 H 5.990487 5.556713 3.435913 2.660632 4.672645 18 H 5.565493 5.993442 3.438437 2.310946 4.351081 19 H 4.779519 5.938803 4.062437 3.286929 4.429565 16 17 18 19 16 H 0.000000 17 H 1.803180 0.000000 18 H 3.720123 2.099779 0.000000 19 H 5.095526 3.712819 1.801206 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 0.502643 -2.057301 0.207609 2 6 0 1.313707 -0.988652 0.127089 3 6 0 1.013975 0.302971 0.803396 4 6 0 0.027714 0.427436 1.708248 5 1 0 2.787949 -2.014233 -1.124342 6 6 0 2.533369 -1.043369 -0.700580 7 6 0 1.885635 1.448246 0.486813 8 6 0 2.938968 1.336551 -0.345118 9 6 0 3.283459 0.049351 -0.938636 10 1 0 1.647153 2.389615 0.982288 11 1 0 3.578004 2.184337 -0.584763 12 1 0 4.170527 0.013410 -1.569209 13 16 0 -2.901884 -0.063909 -0.515099 14 8 0 -2.561635 -0.483931 0.794119 15 8 0 -3.213867 1.195412 -1.076579 16 1 0 0.709410 -2.997538 -0.280022 17 1 0 -0.421637 -2.064682 0.769727 18 1 0 -0.608165 -0.392071 2.025375 19 1 0 -0.225900 1.360456 2.189284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6956036 0.4656851 0.4385918 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 318.5007680499 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.006859 -0.001303 -0.002952 Ang= 0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138072991487E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9996 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 0.000946253 0.000133697 -0.000191279 2 6 0.000023739 -0.000794598 -0.002133713 3 6 0.000289316 0.000890672 0.004269106 4 6 0.002122153 -0.000311720 -0.000981007 5 1 0.000026253 0.000076947 0.000109919 6 6 -0.001083940 0.000736532 -0.000067768 7 6 -0.001178836 -0.000487591 -0.000483522 8 6 0.000226340 0.000089529 0.001164013 9 6 0.000226669 -0.000074816 -0.000666445 10 1 -0.000540918 -0.000431907 -0.001162993 11 1 0.000021370 0.000013594 0.000073562 12 1 0.000002074 0.000079784 0.000140269 13 16 0.001970454 0.006591303 0.000062143 14 8 -0.001553143 -0.004062676 -0.002744556 15 8 -0.001321158 -0.003032304 0.002587615 16 1 -0.000016967 0.000325070 -0.000014452 17 1 -0.000030905 0.000422052 0.000291753 18 1 -0.000546918 -0.000318174 -0.001136492 19 1 0.000418163 0.000154605 0.000883849 ------------------------------------------------------------------- Cartesian Forces: Max 0.006591303 RMS 0.001525463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005302346 RMS 0.000939721 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.54003 0.00053 0.00988 0.01225 0.01308 Eigenvalues --- 0.01656 0.01929 0.02252 0.02331 0.02587 Eigenvalues --- 0.02733 0.03164 0.03692 0.03964 0.06385 Eigenvalues --- 0.08116 0.08870 0.09605 0.10437 0.10657 Eigenvalues --- 0.10742 0.10948 0.11048 0.11348 0.11466 Eigenvalues --- 0.13516 0.15128 0.15624 0.16569 0.19682 Eigenvalues --- 0.21925 0.25383 0.26311 0.26454 0.26557 Eigenvalues --- 0.27232 0.27557 0.27699 0.28109 0.28523 Eigenvalues --- 0.40565 0.41635 0.42958 0.45716 0.51991 Eigenvalues --- 0.63177 0.63469 0.65762 0.68861 0.72310 Eigenvalues --- 1.66981 Eigenvectors required to have negative eigenvalues: R8 R19 A28 A29 R1 1 0.49324 -0.38043 0.35408 0.31849 -0.23345 D15 D17 D16 D18 D28 1 -0.22708 -0.21521 -0.18925 -0.17739 0.17237 RFO step: Lambda0=4.783950796D-05 Lambda=-3.54199536D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11524121 RMS(Int)= 0.00751997 Iteration 2 RMS(Cart)= 0.00902049 RMS(Int)= 0.00084080 Iteration 3 RMS(Cart)= 0.00013858 RMS(Int)= 0.00083727 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00083727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53978 -0.00107 0.00000 0.00504 0.00504 2.54482 R2 2.03931 -0.00031 0.00000 -0.00095 -0.00095 2.03836 R3 2.04433 0.00028 0.00000 0.00312 0.00312 2.04745 R4 2.81279 -0.00138 0.00000 0.00264 0.00293 2.81571 R5 2.78733 -0.00110 0.00000 -0.00481 -0.00482 2.78251 R6 2.54023 -0.00190 0.00000 -0.00492 -0.00492 2.53531 R7 2.78481 -0.00102 0.00000 0.00000 0.00026 2.78507 R8 6.91864 0.00087 0.00000 0.19220 0.19220 7.11084 R9 2.04972 -0.00001 0.00000 0.00163 0.00163 2.05135 R10 2.04077 -0.00010 0.00000 -0.00062 -0.00062 2.04015 R11 2.05882 -0.00003 0.00000 0.00051 0.00051 2.05933 R12 2.54471 0.00014 0.00000 -0.00050 -0.00074 2.54397 R13 2.54524 -0.00001 0.00000 -0.00125 -0.00130 2.54394 R14 2.06019 -0.00010 0.00000 -0.00028 -0.00028 2.05991 R15 2.75655 -0.00030 0.00000 0.00001 -0.00026 2.75629 R16 2.05671 -0.00001 0.00000 0.00086 0.00086 2.05758 R17 2.05781 -0.00006 0.00000 -0.00131 -0.00131 2.05650 R18 2.67664 -0.00390 0.00000 -0.01927 -0.01927 2.65738 R19 2.67146 -0.00369 0.00000 -0.00252 -0.00252 2.66894 A1 2.15325 0.00025 0.00000 0.00060 0.00056 2.15381 A2 2.15574 -0.00034 0.00000 -0.00598 -0.00603 2.14971 A3 1.97419 0.00009 0.00000 0.00532 0.00527 1.97947 A4 2.14270 -0.00098 0.00000 -0.00633 -0.00654 2.13616 A5 2.09801 0.00065 0.00000 -0.00089 -0.00117 2.09684 A6 2.04167 0.00034 0.00000 0.00690 0.00735 2.04902 A7 2.13405 0.00048 0.00000 0.00877 0.00717 2.14123 A8 2.04617 0.00014 0.00000 -0.00659 -0.00862 2.03755 A9 1.57980 -0.00054 0.00000 -0.01649 -0.01797 1.56183 A10 2.10207 -0.00060 0.00000 -0.00337 -0.00012 2.10194 A11 0.80246 0.00079 0.00000 -0.03147 -0.02727 0.77519 A12 2.41007 -0.00022 0.00000 0.08875 0.08759 2.49766 A13 2.16154 0.00000 0.00000 0.00056 0.00048 2.16202 A14 2.15572 0.00000 0.00000 0.00014 0.00007 2.15579 A15 1.96584 0.00000 0.00000 -0.00043 -0.00050 1.96534 A16 2.03145 -0.00001 0.00000 -0.00228 -0.00219 2.02926 A17 2.12904 -0.00002 0.00000 0.00145 0.00123 2.13027 A18 2.12257 0.00003 0.00000 0.00070 0.00078 2.12335 A19 2.13037 -0.00006 0.00000 0.00305 0.00343 2.13379 A20 2.03090 -0.00002 0.00000 -0.00148 -0.00166 2.02924 A21 2.12163 0.00008 0.00000 -0.00156 -0.00176 2.11987 A22 2.10504 -0.00004 0.00000 0.00351 0.00329 2.10832 A23 2.13009 0.00002 0.00000 -0.00191 -0.00181 2.12829 A24 2.04780 0.00002 0.00000 -0.00174 -0.00165 2.04615 A25 2.10898 -0.00037 0.00000 -0.00515 -0.00562 2.10336 A26 2.12862 0.00018 0.00000 0.00315 0.00332 2.13194 A27 2.04555 0.00019 0.00000 0.00186 0.00203 2.04757 A28 2.32443 0.00530 0.00000 0.01200 0.01200 2.33642 A29 1.74488 0.00030 0.00000 -0.00120 -0.00120 1.74368 D1 3.13959 0.00024 0.00000 0.00238 0.00230 -3.14130 D2 0.04238 -0.00012 0.00000 0.01095 0.01103 0.05341 D3 -0.00570 -0.00014 0.00000 -0.01708 -0.01717 -0.02287 D4 -3.10292 -0.00051 0.00000 -0.00852 -0.00844 -3.11135 D5 0.18788 -0.00041 0.00000 -0.01804 -0.01785 0.17004 D6 -2.99910 0.00015 0.00000 -0.04834 -0.04764 -3.04674 D7 -0.42801 -0.00057 0.00000 0.05379 0.05173 -0.37628 D8 -2.99675 -0.00005 0.00000 -0.02653 -0.02654 -3.02329 D9 0.09945 0.00052 0.00000 -0.05683 -0.05633 0.04312 D10 2.67054 -0.00021 0.00000 0.04530 0.04303 2.71358 D11 -0.12687 0.00007 0.00000 0.01077 0.01043 -0.11644 D12 2.99784 0.00029 0.00000 0.00176 0.00111 2.99895 D13 3.05660 -0.00024 0.00000 0.01917 0.01907 3.07566 D14 -0.10187 -0.00003 0.00000 0.01017 0.00974 -0.09213 D15 0.01763 -0.00030 0.00000 0.02085 0.02116 0.03879 D16 -3.10908 -0.00012 0.00000 -0.00352 -0.00321 -3.11229 D17 -3.07715 -0.00090 0.00000 0.05217 0.05222 -3.02493 D18 0.07932 -0.00072 0.00000 0.02780 0.02785 0.10717 D19 0.95054 -0.00102 0.00000 -0.07484 -0.07520 0.87534 D20 -2.17617 -0.00084 0.00000 -0.09921 -0.09957 -2.27574 D21 -0.03577 -0.00082 0.00000 0.06664 0.06643 0.03066 D22 3.13113 -0.00100 0.00000 0.06610 0.06615 -3.08591 D23 3.06131 -0.00024 0.00000 0.03726 0.03756 3.09887 D24 -0.05498 -0.00041 0.00000 0.03672 0.03728 -0.01770 D25 -2.23588 0.00039 0.00000 -0.01597 -0.01782 -2.25369 D26 0.93102 0.00022 0.00000 -0.01651 -0.01810 0.91292 D27 -1.45290 0.00029 0.00000 -0.14146 -0.14182 -1.59472 D28 2.43548 -0.00050 0.00000 -0.21237 -0.21369 2.22178 D29 0.88658 -0.00055 0.00000 -0.08262 -0.08094 0.80565 D30 0.03504 -0.00020 0.00000 0.03090 0.03102 0.06606 D31 -3.11552 -0.00019 0.00000 0.01238 0.01254 -3.10299 D32 -3.12430 0.00003 0.00000 0.02140 0.02117 -3.10314 D33 0.00831 0.00004 0.00000 0.00288 0.00268 0.01100 D34 -0.03354 0.00064 0.00000 -0.02689 -0.02726 -0.06080 D35 3.13319 0.00023 0.00000 -0.02001 -0.02003 3.11316 D36 3.08144 0.00082 0.00000 -0.02631 -0.02695 3.05449 D37 -0.03501 0.00041 0.00000 -0.01944 -0.01972 -0.05474 D38 0.03578 -0.00012 0.00000 -0.02372 -0.02352 0.01226 D39 -3.09725 -0.00014 0.00000 -0.00607 -0.00592 -3.10317 D40 -3.12980 0.00027 0.00000 -0.03029 -0.03042 3.12296 D41 0.02035 0.00026 0.00000 -0.01263 -0.01282 0.00754 D42 -1.44030 -0.00044 0.00000 -0.21162 -0.21162 -1.65193 Item Value Threshold Converged? Maximum Force 0.005302 0.000450 NO RMS Force 0.000940 0.000300 NO Maximum Displacement 0.717011 0.001800 NO RMS Displacement 0.119536 0.001200 NO Predicted change in Energy=-1.844930D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.823756 0.028719 -0.343043 2 6 0 -0.640384 0.506463 -0.773027 3 6 0 -0.474930 1.902655 -1.266386 4 6 0 -1.433150 2.833383 -1.141806 5 1 0 0.413068 -1.372974 -0.407124 6 6 0 0.536464 -0.376582 -0.830831 7 6 0 0.843117 2.257913 -1.821923 8 6 0 1.846285 1.365424 -1.918691 9 6 0 1.692482 0.010087 -1.402141 10 1 0 0.972743 3.295211 -2.130837 11 1 0 2.809607 1.626501 -2.353873 12 1 0 2.551772 -0.653461 -1.477120 13 16 0 -4.189272 1.625746 -3.287358 14 8 0 -4.171566 2.062849 -1.950911 15 8 0 -4.183767 2.289081 -4.534223 16 1 0 -1.961919 -0.978462 0.017502 17 1 0 -2.726455 0.626788 -0.306380 18 1 0 -2.383634 2.660719 -0.646688 19 1 0 -1.337892 3.841061 -1.517367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346660 0.000000 3 C 2.486671 1.490010 0.000000 4 C 2.942233 2.485766 1.341626 0.000000 5 H 2.640498 2.185390 3.500945 4.652066 0.000000 6 C 2.443940 1.472440 2.531313 3.778883 1.089748 7 C 3.777380 2.523595 1.473796 2.444405 3.920451 8 C 4.211727 2.869474 2.470254 3.676023 3.440606 9 C 3.672324 2.466665 2.880610 4.219994 2.130684 10 H 4.656886 3.496133 2.186835 2.641929 5.007632 11 H 5.297584 3.956766 3.470889 4.574566 4.304657 12 H 4.571296 3.468578 3.967249 5.305669 2.497327 13 S 4.100628 4.491020 4.237611 3.695671 6.202387 14 O 3.497876 4.034724 3.762892 2.957583 5.933551 15 O 5.314591 5.466250 4.958181 4.401210 7.181538 16 H 1.078655 2.139251 3.487168 4.019173 2.444691 17 H 1.083465 2.141012 2.760220 2.690657 3.723682 18 H 2.707968 2.774113 2.145189 1.085529 4.914226 19 H 4.018588 3.487134 2.136612 1.079599 5.611119 6 7 8 9 10 6 C 0.000000 7 C 2.831406 0.000000 8 C 2.435909 1.346197 0.000000 9 C 1.346211 2.439336 1.458567 0.000000 10 H 3.919492 1.090055 2.128887 3.441085 0.000000 11 H 3.391043 2.132777 1.088822 2.183244 2.491668 12 H 2.134436 3.393301 2.183711 1.088255 4.302638 13 S 5.690029 5.279400 6.194269 6.384310 5.547166 14 O 5.419498 5.020133 6.058216 6.237150 5.292921 15 O 6.565170 5.712014 6.637445 7.038043 5.777383 16 H 2.706261 4.661098 4.872891 4.043174 5.611764 17 H 3.453758 4.207052 4.904598 4.594346 4.912555 18 H 4.217354 3.457651 4.603042 4.920496 3.724318 19 H 4.666160 2.712178 4.053248 4.885980 2.452210 11 12 13 14 15 11 H 0.000000 12 H 2.456298 0.000000 13 S 7.060857 7.342576 0.000000 14 O 7.006394 7.266781 1.406223 0.000000 15 O 7.355285 7.960648 1.412344 2.593228 0.000000 16 H 5.930996 4.765808 4.760788 4.243438 6.027574 17 H 5.986622 5.556020 3.467561 2.618224 4.770915 18 H 5.563617 6.002636 3.362237 2.292411 4.300177 19 H 4.775539 5.944059 4.021300 3.373382 4.428213 16 17 18 19 16 H 0.000000 17 H 1.807275 0.000000 18 H 3.723256 2.090505 0.000000 19 H 5.096375 3.704882 1.801351 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 0.556943 -2.012565 0.301120 2 6 0 1.381175 -0.956246 0.165751 3 6 0 1.054581 0.387372 0.720872 4 6 0 0.020962 0.596921 1.550138 5 1 0 2.880071 -2.087824 -0.951733 6 6 0 2.626893 -1.084954 -0.608654 7 6 0 1.984620 1.483354 0.395409 8 6 0 3.060529 1.302344 -0.393199 9 6 0 3.396882 -0.021289 -0.905331 10 1 0 1.768163 2.450517 0.849239 11 1 0 3.729797 2.121437 -0.651464 12 1 0 4.299150 -0.109408 -1.507365 13 16 0 -2.974368 -0.089401 -0.502896 14 8 0 -2.588248 -0.554461 0.766787 15 8 0 -3.548913 1.112525 -0.971923 16 1 0 0.777017 -2.991946 -0.093690 17 1 0 -0.383912 -1.965545 0.836358 18 1 0 -0.635068 -0.189504 1.910047 19 1 0 -0.243558 1.568542 1.939390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7961322 0.4370612 0.4078391 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 316.6475636963 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999607 0.027529 -0.003541 -0.003960 Ang= 3.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137598431144E-01 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9996 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 0.003706437 0.002368679 0.000241758 2 6 -0.005194491 -0.000617479 -0.001956839 3 6 0.004405843 -0.001667978 0.007111900 4 6 -0.000040074 0.001525624 0.000206072 5 1 0.000200309 -0.000058926 0.000073082 6 6 -0.001016874 -0.000718431 -0.000773244 7 6 -0.001964837 0.000033749 -0.002381018 8 6 0.001323888 -0.000278232 0.000655176 9 6 0.000419792 0.000878734 0.000001391 10 1 -0.000564998 -0.000327079 -0.001727636 11 1 0.000109720 0.000106220 0.000396076 12 1 0.000081128 -0.000082085 0.000061996 13 16 -0.000024562 0.003391921 -0.007759625 14 8 -0.000551485 -0.000858606 0.006140128 15 8 -0.000131862 -0.003127985 0.001609362 16 1 -0.000263116 0.000180270 -0.000394646 17 1 -0.000025260 -0.000364035 -0.000185641 18 1 -0.000829012 -0.000739037 -0.002146826 19 1 0.000359453 0.000354677 0.000828535 ------------------------------------------------------------------- Cartesian Forces: Max 0.007759625 RMS 0.002193887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005765020 RMS 0.001169641 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.53799 0.00051 0.00998 0.01225 0.01314 Eigenvalues --- 0.01677 0.01928 0.02262 0.02336 0.02597 Eigenvalues --- 0.02734 0.03162 0.03684 0.03989 0.06380 Eigenvalues --- 0.08131 0.08866 0.09325 0.10415 0.10649 Eigenvalues --- 0.10728 0.10943 0.11016 0.11341 0.11455 Eigenvalues --- 0.13114 0.15117 0.15512 0.16210 0.19635 Eigenvalues --- 0.21807 0.25356 0.26309 0.26454 0.26556 Eigenvalues --- 0.27220 0.27554 0.27694 0.28106 0.28510 Eigenvalues --- 0.40528 0.41606 0.42953 0.45673 0.52028 Eigenvalues --- 0.63116 0.63422 0.65736 0.68827 0.72311 Eigenvalues --- 1.66530 Eigenvectors required to have negative eigenvalues: R8 R19 A28 A29 R1 1 0.50220 -0.38062 0.35491 0.31819 -0.23320 D15 D17 D16 D18 D28 1 -0.22630 -0.21333 -0.18945 -0.17648 0.16658 RFO step: Lambda0=4.832661509D-05 Lambda=-4.62777628D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03316348 RMS(Int)= 0.00071198 Iteration 2 RMS(Cart)= 0.00084966 RMS(Int)= 0.00004089 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00004089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54482 -0.00389 0.00000 -0.00257 -0.00257 2.54225 R2 2.03836 -0.00027 0.00000 0.00102 0.00102 2.03938 R3 2.04745 -0.00019 0.00000 -0.00014 -0.00014 2.04731 R4 2.81571 -0.00216 0.00000 -0.00316 -0.00315 2.81256 R5 2.78251 0.00021 0.00000 0.00388 0.00388 2.78639 R6 2.53531 0.00105 0.00000 0.00563 0.00563 2.54093 R7 2.78507 -0.00032 0.00000 0.00071 0.00072 2.78579 R8 7.11084 0.00067 0.00000 0.00918 0.00918 7.12002 R9 2.05135 -0.00014 0.00000 -0.00050 -0.00050 2.05085 R10 2.04015 0.00007 0.00000 -0.00045 -0.00045 2.03970 R11 2.05933 0.00006 0.00000 -0.00048 -0.00048 2.05885 R12 2.54397 0.00097 0.00000 0.00214 0.00213 2.54610 R13 2.54394 0.00069 0.00000 0.00258 0.00258 2.54652 R14 2.05991 0.00011 0.00000 -0.00048 -0.00048 2.05943 R15 2.75629 -0.00008 0.00000 0.00014 0.00013 2.75642 R16 2.05758 -0.00004 0.00000 -0.00081 -0.00081 2.05677 R17 2.05650 0.00011 0.00000 0.00126 0.00126 2.05777 R18 2.65738 0.00577 0.00000 0.02244 0.02244 2.67982 R19 2.66894 -0.00289 0.00000 0.00547 0.00547 2.67441 A1 2.15381 0.00015 0.00000 -0.00013 -0.00014 2.15366 A2 2.14971 0.00017 0.00000 0.00340 0.00339 2.15309 A3 1.97947 -0.00031 0.00000 -0.00309 -0.00310 1.97637 A4 2.13616 -0.00049 0.00000 0.00547 0.00548 2.14164 A5 2.09684 0.00092 0.00000 0.00369 0.00370 2.10054 A6 2.04902 -0.00042 0.00000 -0.00907 -0.00908 2.03994 A7 2.14123 -0.00067 0.00000 -0.01052 -0.01066 2.13057 A8 2.03755 0.00134 0.00000 0.01453 0.01448 2.05203 A9 1.56183 -0.00147 0.00000 -0.01477 -0.01474 1.54709 A10 2.10194 -0.00058 0.00000 -0.00305 -0.00296 2.09899 A11 0.77519 0.00059 0.00000 -0.00916 -0.00910 0.76609 A12 2.49766 -0.00061 0.00000 0.00633 0.00624 2.50390 A13 2.16202 -0.00009 0.00000 -0.00189 -0.00190 2.16012 A14 2.15579 0.00008 0.00000 -0.00039 -0.00040 2.15539 A15 1.96534 0.00002 0.00000 0.00234 0.00233 1.96767 A16 2.02926 0.00028 0.00000 0.00237 0.00237 2.03163 A17 2.13027 -0.00017 0.00000 -0.00121 -0.00126 2.12900 A18 2.12335 -0.00010 0.00000 -0.00091 -0.00091 2.12244 A19 2.13379 -0.00041 0.00000 -0.00782 -0.00784 2.12595 A20 2.02924 0.00020 0.00000 0.00441 0.00442 2.03367 A21 2.11987 0.00021 0.00000 0.00335 0.00335 2.12322 A22 2.10832 -0.00055 0.00000 -0.00266 -0.00270 2.10562 A23 2.12829 0.00027 0.00000 0.00136 0.00138 2.12967 A24 2.04615 0.00029 0.00000 0.00130 0.00132 2.04746 A25 2.10336 0.00026 0.00000 0.00738 0.00731 2.11067 A26 2.13194 -0.00018 0.00000 -0.00457 -0.00456 2.12738 A27 2.04757 -0.00008 0.00000 -0.00256 -0.00255 2.04502 A28 2.33642 0.00536 0.00000 -0.01655 -0.01655 2.31987 A29 1.74368 0.00050 0.00000 0.00674 0.00674 1.75042 D1 -3.14130 -0.00015 0.00000 -0.00919 -0.00919 3.13270 D2 0.05341 -0.00048 0.00000 -0.01102 -0.01102 0.04238 D3 -0.02287 0.00041 0.00000 0.00142 0.00143 -0.02144 D4 -3.11135 0.00008 0.00000 -0.00040 -0.00041 -3.11176 D5 0.17004 -0.00080 0.00000 -0.00735 -0.00732 0.16271 D6 -3.04674 0.00058 0.00000 0.00715 0.00719 -3.03955 D7 -0.37628 -0.00063 0.00000 0.01447 0.01438 -0.36190 D8 -3.02329 -0.00044 0.00000 -0.00522 -0.00520 -3.02849 D9 0.04312 0.00094 0.00000 0.00928 0.00932 0.05244 D10 2.71358 -0.00027 0.00000 0.01660 0.01651 2.73009 D11 -0.11644 0.00001 0.00000 0.00189 0.00186 -0.11458 D12 2.99895 0.00046 0.00000 0.01249 0.01248 3.01143 D13 3.07566 -0.00030 0.00000 -0.00025 -0.00028 3.07538 D14 -0.09213 0.00015 0.00000 0.01035 0.01034 -0.08179 D15 0.03879 -0.00054 0.00000 -0.01001 -0.01007 0.02872 D16 -3.11229 0.00028 0.00000 -0.00244 -0.00249 -3.11479 D17 -3.02493 -0.00204 0.00000 -0.02575 -0.02567 -3.05061 D18 0.10717 -0.00122 0.00000 -0.01818 -0.01810 0.08907 D19 0.87534 -0.00153 0.00000 -0.03957 -0.03960 0.83574 D20 -2.27574 -0.00070 0.00000 -0.03200 -0.03203 -2.30777 D21 0.03066 -0.00153 0.00000 -0.01841 -0.01844 0.01222 D22 -3.08591 -0.00156 0.00000 -0.01561 -0.01565 -3.10157 D23 3.09887 -0.00019 0.00000 -0.00462 -0.00458 3.09429 D24 -0.01770 -0.00022 0.00000 -0.00182 -0.00179 -0.01949 D25 -2.25369 0.00025 0.00000 -0.02543 -0.02546 -2.27915 D26 0.91292 0.00023 0.00000 -0.02263 -0.02267 0.89025 D27 -1.59472 0.00027 0.00000 -0.04849 -0.04837 -1.64309 D28 2.22178 -0.00009 0.00000 -0.06434 -0.06448 2.15730 D29 0.80565 -0.00054 0.00000 -0.03636 -0.03634 0.76931 D30 0.06606 -0.00070 0.00000 -0.02098 -0.02101 0.04506 D31 -3.10299 -0.00033 0.00000 -0.00957 -0.00961 -3.11260 D32 -3.10314 -0.00023 0.00000 -0.00976 -0.00979 -3.11292 D33 0.01100 0.00015 0.00000 0.00165 0.00161 0.01261 D34 -0.06080 0.00105 0.00000 0.00834 0.00831 -0.05249 D35 3.11316 0.00066 0.00000 0.00850 0.00846 3.12162 D36 3.05449 0.00107 0.00000 0.00540 0.00538 3.05987 D37 -0.05474 0.00069 0.00000 0.00556 0.00553 -0.04920 D38 0.01226 0.00012 0.00000 0.01230 0.01226 0.02452 D39 -3.10317 -0.00023 0.00000 0.00147 0.00143 -3.10174 D40 3.12296 0.00049 0.00000 0.01216 0.01213 3.13509 D41 0.00754 0.00014 0.00000 0.00132 0.00129 0.00882 D42 -1.65193 -0.00015 0.00000 -0.02708 -0.02708 -1.67900 Item Value Threshold Converged? Maximum Force 0.005765 0.000450 NO RMS Force 0.001170 0.000300 NO Maximum Displacement 0.170099 0.001800 NO RMS Displacement 0.033578 0.001200 NO Predicted change in Energy=-2.114115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.824292 0.026110 -0.350693 2 6 0 -0.639509 0.501706 -0.774870 3 6 0 -0.463913 1.892059 -1.276122 4 6 0 -1.432764 2.818021 -1.167120 5 1 0 0.424034 -1.372325 -0.391747 6 6 0 0.543539 -0.377257 -0.819011 7 6 0 0.850915 2.254794 -1.835454 8 6 0 1.861016 1.365893 -1.909442 9 6 0 1.706066 0.018149 -1.373543 10 1 0 0.972784 3.287408 -2.161834 11 1 0 2.827257 1.624711 -2.338391 12 1 0 2.570655 -0.641515 -1.429098 13 16 0 -4.205572 1.644482 -3.289783 14 8 0 -4.172658 2.030687 -1.925683 15 8 0 -4.253216 2.379093 -4.498489 16 1 0 -1.965891 -0.982063 0.007350 17 1 0 -2.729732 0.620409 -0.323742 18 1 0 -2.390740 2.635514 -0.690917 19 1 0 -1.339164 3.825243 -1.543638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345299 0.000000 3 C 2.487734 1.488344 0.000000 4 C 2.935066 2.479602 1.344604 0.000000 5 H 2.648070 2.188585 3.496681 4.648430 0.000000 6 C 2.447172 1.474493 2.524620 3.773162 1.089494 7 C 3.785272 2.533677 1.474178 2.445216 3.927151 8 C 4.219741 2.878663 2.466422 3.675419 3.444729 9 C 3.675557 2.468595 2.868770 4.211193 2.130951 10 H 4.662610 3.504752 2.189881 2.645079 5.014723 11 H 5.305033 3.965376 3.468673 4.576423 4.306638 12 H 4.574302 3.469888 3.956134 5.297583 2.493624 13 S 4.114349 4.510823 4.256306 3.683932 6.239630 14 O 3.466085 4.018121 3.767750 2.949971 5.921405 15 O 5.351674 5.518043 4.997967 4.386984 7.267403 16 H 1.079193 2.138394 3.487667 4.013009 2.454246 17 H 1.083392 2.141643 2.767320 2.687547 3.731200 18 H 2.691766 2.761701 2.146591 1.085263 4.906651 19 H 4.011469 3.482301 2.138885 1.079363 5.608069 6 7 8 9 10 6 C 0.000000 7 C 2.838191 0.000000 8 C 2.441998 1.347563 0.000000 9 C 1.347338 2.438694 1.458633 0.000000 10 H 3.926473 1.089801 2.131872 3.441970 0.000000 11 H 3.395844 2.134451 1.088396 2.183813 2.496960 12 H 2.133362 3.392822 2.182660 1.088924 4.304245 13 S 5.722429 5.296755 6.227876 6.423737 5.548589 14 O 5.409754 5.029379 6.070209 6.238154 5.301951 15 O 6.644162 5.758416 6.716664 7.131086 5.796211 16 H 2.710333 4.669857 4.881824 4.048526 5.618679 17 H 3.457591 4.216339 4.913772 4.597946 4.919358 18 H 4.207516 3.458791 4.601540 4.909215 3.728519 19 H 4.661616 2.710703 4.052575 4.878148 2.452862 11 12 13 14 15 11 H 0.000000 12 H 2.455288 0.000000 13 S 7.096916 7.389531 0.000000 14 O 7.023814 7.270456 1.418099 0.000000 15 O 7.440982 8.069104 1.415237 2.597539 0.000000 16 H 5.939027 4.770702 4.773468 4.205128 6.068922 17 H 5.995628 5.559529 3.467597 2.576264 4.779382 18 H 5.564475 5.991599 3.321124 2.250710 4.246431 19 H 4.778393 5.937316 4.002629 3.375660 4.394792 16 17 18 19 16 H 0.000000 17 H 1.805822 0.000000 18 H 3.708765 2.076145 0.000000 19 H 5.090044 3.700377 1.802332 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 0.561125 -2.007073 0.303246 2 6 0 1.388008 -0.954756 0.166418 3 6 0 1.064665 0.396742 0.699400 4 6 0 0.013115 0.612065 1.509238 5 1 0 2.907496 -2.094130 -0.921187 6 6 0 2.646740 -1.089619 -0.589582 7 6 0 1.988425 1.498109 0.372506 8 6 0 3.081429 1.305220 -0.391733 9 6 0 3.426086 -0.027800 -0.873270 10 1 0 1.756379 2.471912 0.803236 11 1 0 3.755810 2.119435 -0.650325 12 1 0 4.341777 -0.125215 -1.454456 13 16 0 -2.987080 -0.089639 -0.510119 14 8 0 -2.570933 -0.591119 0.749383 15 8 0 -3.612635 1.115678 -0.908600 16 1 0 0.780705 -2.989559 -0.085551 17 1 0 -0.387130 -1.955841 0.824713 18 1 0 -0.654382 -0.171813 1.852429 19 1 0 -0.256391 1.585639 1.889427 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8232233 0.4336510 0.4024656 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 316.4246053081 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000916 -0.000370 -0.001084 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139287561136E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 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 0.002652138 0.001070776 0.000104150 2 6 -0.001083096 -0.001620007 -0.002875184 3 6 -0.000165780 0.002763624 0.006047904 4 6 0.002596647 -0.000209190 -0.000797848 5 1 0.000024611 0.000029781 0.000004730 6 6 -0.000524306 0.000911091 -0.000542279 7 6 -0.001056460 -0.002395917 -0.000878829 8 6 -0.000240511 0.000700970 0.001397232 9 6 -0.000303792 -0.000397492 -0.000344364 10 1 -0.000681293 -0.000590229 -0.001553529 11 1 0.000082376 0.000051372 0.000205293 12 1 0.000003939 0.000077466 0.000121087 13 16 -0.000216217 0.007679639 0.001035507 14 8 -0.000770517 -0.004047915 -0.004525462 15 8 0.000114229 -0.004317505 0.003366761 16 1 -0.000047386 0.000413598 -0.000133511 17 1 -0.000039321 0.000014339 -0.000121635 18 1 -0.000660716 -0.000435408 -0.001367649 19 1 0.000315457 0.000301008 0.000857623 ------------------------------------------------------------------- Cartesian Forces: Max 0.007679639 RMS 0.001956960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005190934 RMS 0.001153335 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.53485 -0.00516 0.00984 0.01235 0.01296 Eigenvalues --- 0.01581 0.01921 0.02259 0.02323 0.02621 Eigenvalues --- 0.02740 0.03162 0.03690 0.04061 0.06380 Eigenvalues --- 0.07868 0.08806 0.09266 0.10415 0.10646 Eigenvalues --- 0.10746 0.10942 0.11014 0.11346 0.11459 Eigenvalues --- 0.13166 0.15144 0.15506 0.16231 0.19819 Eigenvalues --- 0.22063 0.25404 0.26310 0.26455 0.26556 Eigenvalues --- 0.27248 0.27559 0.27695 0.28107 0.28529 Eigenvalues --- 0.40534 0.41598 0.42949 0.45669 0.52300 Eigenvalues --- 0.63114 0.63437 0.65764 0.68868 0.72392 Eigenvalues --- 1.66526 Eigenvectors required to have negative eigenvalues: R8 R19 A28 A29 R1 1 0.51763 -0.37781 0.34495 0.32212 -0.23379 D15 D17 D16 D18 D7 1 -0.23162 -0.22520 -0.19187 -0.18545 -0.12627 RFO step: Lambda0=7.425322377D-05 Lambda=-5.29354255D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16568207 RMS(Int)= 0.02673618 Iteration 2 RMS(Cart)= 0.05591360 RMS(Int)= 0.00320815 Iteration 3 RMS(Cart)= 0.00322810 RMS(Int)= 0.00190506 Iteration 4 RMS(Cart)= 0.00001899 RMS(Int)= 0.00190502 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00190502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54225 -0.00284 0.00000 -0.00036 -0.00036 2.54189 R2 2.03938 -0.00042 0.00000 -0.00134 -0.00134 2.03804 R3 2.04731 0.00004 0.00000 0.00312 0.00312 2.05044 R4 2.81256 -0.00140 0.00000 0.00878 0.00948 2.82204 R5 2.78639 -0.00101 0.00000 -0.00391 -0.00403 2.78236 R6 2.54093 -0.00196 0.00000 -0.01133 -0.01133 2.52960 R7 2.78579 -0.00148 0.00000 -0.00070 0.00005 2.78584 R8 7.12002 0.00085 0.00000 0.15456 0.15456 7.27458 R9 2.05085 0.00006 0.00000 0.00375 0.00375 2.05460 R10 2.03970 0.00001 0.00000 -0.00004 -0.00004 2.03966 R11 2.05885 -0.00003 0.00000 0.00101 0.00101 2.05985 R12 2.54610 -0.00074 0.00000 -0.00781 -0.00858 2.53752 R13 2.54652 -0.00066 0.00000 -0.00741 -0.00736 2.53917 R14 2.05943 -0.00017 0.00000 0.00039 0.00039 2.05981 R15 2.75642 -0.00045 0.00000 0.00132 0.00063 2.75705 R16 2.05677 0.00000 0.00000 0.00143 0.00143 2.05820 R17 2.05777 -0.00005 0.00000 -0.00133 -0.00133 2.05644 R18 2.67982 -0.00515 0.00000 -0.03538 -0.03538 2.64444 R19 2.67441 -0.00512 0.00000 -0.00482 -0.00482 2.66959 A1 2.15366 0.00017 0.00000 -0.00021 -0.00025 2.15341 A2 2.15309 -0.00012 0.00000 0.00103 0.00099 2.15408 A3 1.97637 -0.00005 0.00000 -0.00065 -0.00069 1.97568 A4 2.14164 -0.00078 0.00000 -0.01364 -0.01432 2.12732 A5 2.10054 0.00021 0.00000 -0.00306 -0.00382 2.09672 A6 2.03994 0.00059 0.00000 0.01729 0.01864 2.05858 A7 2.13057 0.00112 0.00000 0.02510 0.02120 2.15178 A8 2.05203 -0.00054 0.00000 -0.02687 -0.02983 2.02219 A9 1.54709 -0.00019 0.00000 -0.04404 -0.04602 1.50108 A10 2.09899 -0.00053 0.00000 0.00152 0.00847 2.10745 A11 0.76609 0.00096 0.00000 -0.02613 -0.01351 0.75258 A12 2.50390 -0.00011 0.00000 0.13900 0.13807 2.64198 A13 2.16012 0.00002 0.00000 -0.00199 -0.00210 2.15802 A14 2.15539 0.00004 0.00000 0.00055 0.00044 2.15583 A15 1.96767 -0.00006 0.00000 0.00140 0.00129 1.96897 A16 2.03163 -0.00001 0.00000 -0.00345 -0.00333 2.02831 A17 2.12900 0.00005 0.00000 0.00256 0.00228 2.13129 A18 2.12244 -0.00004 0.00000 0.00100 0.00112 2.12356 A19 2.12595 0.00048 0.00000 0.01638 0.01790 2.14385 A20 2.03367 -0.00037 0.00000 -0.01128 -0.01202 2.02164 A21 2.12322 -0.00011 0.00000 -0.00504 -0.00582 2.11740 A22 2.10562 0.00001 0.00000 0.00415 0.00415 2.10977 A23 2.12967 0.00001 0.00000 -0.00097 -0.00102 2.12865 A24 2.04746 -0.00001 0.00000 -0.00279 -0.00285 2.04462 A25 2.11067 -0.00057 0.00000 -0.00973 -0.01057 2.10011 A26 2.12738 0.00029 0.00000 0.00705 0.00745 2.13483 A27 2.04502 0.00028 0.00000 0.00282 0.00321 2.04824 A28 2.31987 0.00519 0.00000 -0.00132 -0.00132 2.31855 A29 1.75042 0.00059 0.00000 0.02964 0.02964 1.78006 D1 3.13270 0.00021 0.00000 -0.03349 -0.03375 3.09895 D2 0.04238 -0.00023 0.00000 -0.04808 -0.04782 -0.00543 D3 -0.02144 0.00032 0.00000 -0.01643 -0.01669 -0.03813 D4 -3.11176 -0.00012 0.00000 -0.03101 -0.03076 3.14067 D5 0.16271 -0.00052 0.00000 -0.04103 -0.04139 0.12132 D6 -3.03955 0.00034 0.00000 -0.04584 -0.04417 -3.08371 D7 -0.36190 -0.00058 0.00000 0.08693 0.08351 -0.27839 D8 -3.02849 -0.00010 0.00000 -0.02745 -0.02821 -3.05670 D9 0.05244 0.00076 0.00000 -0.03226 -0.03099 0.02145 D10 2.73009 -0.00016 0.00000 0.10051 0.09669 2.82678 D11 -0.11458 0.00012 0.00000 0.05735 0.05693 -0.05765 D12 3.01143 0.00036 0.00000 0.06506 0.06389 3.07533 D13 3.07538 -0.00026 0.00000 0.04444 0.04432 3.11971 D14 -0.08179 -0.00002 0.00000 0.05216 0.05129 -0.03051 D15 0.02872 -0.00029 0.00000 0.03585 0.03621 0.06493 D16 -3.11479 0.00006 0.00000 0.00639 0.00675 -3.10804 D17 -3.05061 -0.00117 0.00000 0.04171 0.04038 -3.01023 D18 0.08907 -0.00082 0.00000 0.01225 0.01092 0.09998 D19 0.83574 -0.00123 0.00000 -0.16777 -0.16680 0.66894 D20 -2.30777 -0.00088 0.00000 -0.19724 -0.19626 -2.50403 D21 0.01222 -0.00125 0.00000 -0.00470 -0.00530 0.00692 D22 -3.10157 -0.00143 0.00000 -0.00728 -0.00730 -3.10886 D23 3.09429 -0.00034 0.00000 -0.00853 -0.00749 3.08681 D24 -0.01949 -0.00053 0.00000 -0.01111 -0.00948 -0.02897 D25 -2.27915 0.00067 0.00000 -0.09443 -0.09809 -2.37724 D26 0.89025 0.00049 0.00000 -0.09701 -0.10008 0.79017 D27 -1.64309 0.00092 0.00000 -0.25990 -0.26103 -1.90412 D28 2.15730 -0.00031 0.00000 -0.42224 -0.42382 1.73348 D29 0.76931 -0.00084 0.00000 -0.20297 -0.20025 0.56905 D30 0.04506 -0.00036 0.00000 -0.03497 -0.03453 0.01052 D31 -3.11260 -0.00024 0.00000 -0.02463 -0.02403 -3.13663 D32 -3.11292 -0.00010 0.00000 -0.02690 -0.02723 -3.14015 D33 0.01261 0.00001 0.00000 -0.01656 -0.01673 -0.00412 D34 -0.05249 0.00095 0.00000 0.02493 0.02451 -0.02798 D35 3.12162 0.00041 0.00000 0.01056 0.01081 3.13243 D36 3.05987 0.00114 0.00000 0.02757 0.02654 3.08641 D37 -0.04920 0.00060 0.00000 0.01319 0.01285 -0.03636 D38 0.02452 -0.00014 0.00000 -0.00575 -0.00506 0.01946 D39 -3.10174 -0.00025 0.00000 -0.01566 -0.01510 -3.11684 D40 3.13509 0.00037 0.00000 0.00800 0.00802 -3.14008 D41 0.00882 0.00026 0.00000 -0.00191 -0.00202 0.00680 D42 -1.67900 -0.00011 0.00000 -0.30458 -0.30458 -1.98358 Item Value Threshold Converged? Maximum Force 0.005191 0.000450 NO RMS Force 0.001153 0.000300 NO Maximum Displacement 1.156713 0.001800 NO RMS Displacement 0.213391 0.001200 NO Predicted change in Energy=-2.098294D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.795797 0.010002 -0.453116 2 6 0 -0.596167 0.482557 -0.836388 3 6 0 -0.428132 1.865855 -1.373389 4 6 0 -1.412436 2.772944 -1.387867 5 1 0 0.442392 -1.380115 -0.361314 6 6 0 0.592749 -0.383968 -0.777536 7 6 0 0.930084 2.220235 -1.823875 8 6 0 1.962670 1.362165 -1.769752 9 6 0 1.794127 0.021439 -1.219629 10 1 0 1.059333 3.240131 -2.186116 11 1 0 2.958825 1.636337 -2.114365 12 1 0 2.673981 -0.617823 -1.181880 13 16 0 -4.371255 1.793494 -3.234020 14 8 0 -4.249096 1.858771 -1.841514 15 8 0 -4.865322 2.699759 -4.198524 16 1 0 -1.951265 -0.996420 -0.098047 17 1 0 -2.705361 0.601264 -0.473696 18 1 0 -2.396606 2.600805 -0.959048 19 1 0 -1.303908 3.763687 -1.802151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345109 0.000000 3 C 2.482257 1.493359 0.000000 4 C 2.941866 2.493251 1.338609 0.000000 5 H 2.636351 2.184913 3.509763 4.662843 0.000000 6 C 2.442461 1.472362 2.541446 3.789376 1.090027 7 C 3.767563 2.514775 1.474202 2.446015 3.916561 8 C 4.205705 2.862259 2.475226 3.677972 3.437302 9 C 3.670862 2.464347 2.892049 4.228609 2.127967 10 H 4.646374 3.488074 2.182134 2.639149 5.005716 11 H 5.292556 3.949988 3.474652 4.574670 4.301699 12 H 4.572109 3.467574 3.978498 5.313995 2.496880 13 S 4.188944 4.660310 4.360665 3.622459 6.441695 14 O 3.371093 4.030898 3.849540 3.014655 5.889944 15 O 5.539391 5.869040 5.325921 4.452815 7.716306 16 H 1.078485 2.137477 3.484114 4.020208 2.438467 17 H 1.085044 2.143441 2.755796 2.687668 3.721135 18 H 2.707249 2.782733 2.141663 1.087248 4.925944 19 H 4.018955 3.492765 2.133678 1.079342 5.619988 6 7 8 9 10 6 C 0.000000 7 C 2.826746 0.000000 8 C 2.431082 1.343670 0.000000 9 C 1.342799 2.438521 1.458969 0.000000 10 H 3.916106 1.090006 2.125119 3.440058 0.000000 11 H 3.386305 2.130989 1.089152 2.182882 2.487041 12 H 2.133004 3.392331 2.184471 1.088221 4.301092 13 S 5.951217 5.502255 6.515269 6.723829 5.716830 14 O 5.441084 5.191808 6.231999 6.346895 5.496028 15 O 7.141643 6.281371 7.369503 7.771452 6.280392 16 H 2.703481 4.650539 4.865841 4.040042 5.601079 17 H 3.455508 4.202440 4.904003 4.597608 4.906009 18 H 4.228246 3.458269 4.603777 4.927806 3.722627 19 H 4.674418 2.715407 4.054490 4.893012 2.450805 11 12 13 14 15 11 H 0.000000 12 H 2.455994 0.000000 13 S 7.416765 7.724058 0.000000 14 O 7.216513 7.382251 1.399377 0.000000 15 O 8.166509 8.771977 1.412688 2.577303 0.000000 16 H 5.925026 4.765598 4.845028 4.058549 6.242385 17 H 5.987168 5.561027 3.437441 2.415650 4.789932 18 H 5.562877 6.009998 3.118731 2.181990 4.074132 19 H 4.774305 5.950291 3.916698 3.507761 4.422467 16 17 18 19 16 H 0.000000 17 H 1.806202 0.000000 18 H 3.725544 2.080639 0.000000 19 H 5.097220 3.705372 1.804745 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 0.580204 -1.902914 0.382459 2 6 0 1.447791 -0.893450 0.188567 3 6 0 1.105750 0.518250 0.535312 4 6 0 -0.015021 0.865640 1.179569 5 1 0 2.989890 -2.197187 -0.645725 6 6 0 2.761068 -1.154840 -0.423664 7 6 0 2.125080 1.528386 0.197874 8 6 0 3.291371 1.217494 -0.392516 9 6 0 3.627165 -0.167721 -0.703986 10 1 0 1.888602 2.554370 0.479913 11 1 0 4.031083 1.976603 -0.643179 12 1 0 4.596724 -0.356690 -1.160573 13 16 0 -3.092384 -0.082031 -0.479938 14 8 0 -2.549653 -0.682162 0.661790 15 8 0 -4.067204 0.923456 -0.665433 16 1 0 0.787162 -2.924595 0.105933 17 1 0 -0.399872 -1.771129 0.829004 18 1 0 -0.740689 0.148549 1.555461 19 1 0 -0.280348 1.887152 1.405613 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0950095 0.3997829 0.3656242 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 314.8544145407 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999101 0.042258 -0.002526 -0.002383 Ang= 4.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.136969967687E-01 A.U. after 17 cycles NFock= 16 Conv=0.24D-08 -V/T= 0.9996 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 0.001944991 0.000565203 -0.000762034 2 6 -0.006062627 0.001803978 -0.002186981 3 6 0.008143260 -0.006876130 0.007321052 4 6 -0.002279137 0.003409034 0.000758931 5 1 0.000097028 -0.000020973 0.000432602 6 6 -0.004080181 -0.001223002 0.001032170 7 6 -0.003619363 0.003717451 -0.003103429 8 6 0.003261213 -0.001945230 0.001007499 9 6 0.003561033 0.001637654 -0.002428962 10 1 0.000047920 0.000096058 -0.001453263 11 1 0.000035168 0.000139620 0.000307274 12 1 0.000102804 -0.000089008 -0.000004178 13 16 -0.004647206 0.005076447 -0.014107358 14 8 0.001784822 -0.002638273 0.014081566 15 8 0.001463344 -0.003326949 -0.000629924 16 1 -0.000148621 0.000230376 0.000962221 17 1 -0.000082829 -0.000140229 -0.000360550 18 1 0.000207290 -0.000719787 -0.001803533 19 1 0.000271091 0.000303761 0.000936896 ------------------------------------------------------------------- Cartesian Forces: Max 0.014107358 RMS 0.003754326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014861244 RMS 0.002152443 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.53281 0.00035 0.00992 0.01233 0.01313 Eigenvalues --- 0.01584 0.01915 0.02260 0.02314 0.02613 Eigenvalues --- 0.02738 0.03156 0.03638 0.04073 0.06345 Eigenvalues --- 0.07789 0.08738 0.08906 0.10379 0.10615 Eigenvalues --- 0.10731 0.10939 0.10997 0.11340 0.11448 Eigenvalues --- 0.12372 0.15107 0.15161 0.15910 0.19747 Eigenvalues --- 0.21884 0.25356 0.26305 0.26454 0.26556 Eigenvalues --- 0.27229 0.27553 0.27688 0.28109 0.28499 Eigenvalues --- 0.40478 0.41570 0.42960 0.45575 0.52418 Eigenvalues --- 0.63051 0.63513 0.65742 0.68818 0.72449 Eigenvalues --- 1.65618 Eigenvectors required to have negative eigenvalues: R8 R19 A28 A29 R1 1 -0.52121 0.37806 -0.34561 -0.32198 0.23384 D15 D17 D16 D18 D19 1 0.23034 0.22371 0.19102 0.18439 0.12774 RFO step: Lambda0=6.523118593D-05 Lambda=-1.37576701D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04112090 RMS(Int)= 0.00146657 Iteration 2 RMS(Cart)= 0.00157523 RMS(Int)= 0.00007948 Iteration 3 RMS(Cart)= 0.00000421 RMS(Int)= 0.00007944 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54189 -0.00180 0.00000 0.00193 0.00193 2.54382 R2 2.03804 0.00012 0.00000 0.00051 0.00051 2.03855 R3 2.05044 0.00000 0.00000 0.00188 0.00188 2.05232 R4 2.82204 -0.00329 0.00000 -0.01097 -0.01092 2.81112 R5 2.78236 0.00018 0.00000 0.00422 0.00422 2.78658 R6 2.52960 0.00335 0.00000 0.00960 0.00960 2.53921 R7 2.78584 0.00051 0.00000 -0.00054 -0.00049 2.78534 R8 7.27458 0.00147 0.00000 0.03143 0.03143 7.30600 R9 2.05460 -0.00079 0.00000 -0.00399 -0.00399 2.05061 R10 2.03966 -0.00005 0.00000 -0.00172 -0.00172 2.03794 R11 2.05985 0.00017 0.00000 -0.00066 -0.00066 2.05919 R12 2.53752 0.00523 0.00000 0.01161 0.01156 2.54909 R13 2.53917 0.00313 0.00000 0.00913 0.00912 2.54829 R14 2.05981 0.00058 0.00000 -0.00102 -0.00102 2.05879 R15 2.75705 0.00006 0.00000 -0.00075 -0.00080 2.75626 R16 2.05820 -0.00003 0.00000 -0.00104 -0.00104 2.05716 R17 2.05644 0.00014 0.00000 0.00075 0.00075 2.05719 R18 2.64444 0.01486 0.00000 0.03516 0.03516 2.67960 R19 2.66959 -0.00222 0.00000 -0.00072 -0.00072 2.66887 A1 2.15341 0.00040 0.00000 0.00207 0.00207 2.15548 A2 2.15408 -0.00018 0.00000 -0.00385 -0.00385 2.15024 A3 1.97568 -0.00023 0.00000 0.00178 0.00178 1.97746 A4 2.12732 0.00064 0.00000 0.01456 0.01454 2.14186 A5 2.09672 0.00089 0.00000 0.00713 0.00712 2.10384 A6 2.05858 -0.00152 0.00000 -0.02180 -0.02177 2.03681 A7 2.15178 -0.00178 0.00000 -0.01633 -0.01635 2.13542 A8 2.02219 0.00383 0.00000 0.03636 0.03636 2.05856 A9 1.50108 -0.00309 0.00000 -0.03404 -0.03412 1.46696 A10 2.10745 -0.00200 0.00000 -0.01951 -0.01953 2.08793 A11 0.75258 0.00158 0.00000 0.01268 0.01275 0.76533 A12 2.64198 -0.00128 0.00000 -0.00008 -0.00002 2.64196 A13 2.15802 -0.00032 0.00000 -0.00440 -0.00441 2.15361 A14 2.15583 0.00020 0.00000 0.00036 0.00036 2.15618 A15 1.96897 0.00014 0.00000 0.00388 0.00387 1.97284 A16 2.02831 0.00005 0.00000 0.00146 0.00149 2.02980 A17 2.13129 -0.00003 0.00000 -0.00025 -0.00033 2.13096 A18 2.12356 -0.00002 0.00000 -0.00126 -0.00122 2.12233 A19 2.14385 -0.00162 0.00000 -0.02257 -0.02257 2.12128 A20 2.02164 0.00109 0.00000 0.01553 0.01551 2.03715 A21 2.11740 0.00053 0.00000 0.00683 0.00680 2.12420 A22 2.10977 -0.00101 0.00000 -0.00148 -0.00156 2.10821 A23 2.12865 0.00046 0.00000 -0.00045 -0.00040 2.12825 A24 2.04462 0.00055 0.00000 0.00193 0.00197 2.04659 A25 2.10011 0.00034 0.00000 0.00992 0.00979 2.10990 A26 2.13483 -0.00018 0.00000 -0.00743 -0.00736 2.12746 A27 2.04824 -0.00016 0.00000 -0.00248 -0.00242 2.04582 A28 2.31855 0.00787 0.00000 0.00751 0.00751 2.32606 A29 1.78006 0.00173 0.00000 0.01144 0.01144 1.79150 D1 3.09895 0.00098 0.00000 0.03949 0.03945 3.13841 D2 -0.00543 0.00062 0.00000 0.04343 0.04346 0.03803 D3 -0.03813 0.00052 0.00000 0.03931 0.03928 0.00116 D4 3.14067 0.00016 0.00000 0.04325 0.04329 -3.09923 D5 0.12132 -0.00034 0.00000 0.00954 0.00952 0.13084 D6 -3.08371 0.00046 0.00000 0.01820 0.01840 -3.06531 D7 -0.27839 -0.00103 0.00000 0.01758 0.01758 -0.26080 D8 -3.05670 0.00006 0.00000 0.00626 0.00622 -3.05048 D9 0.02145 0.00086 0.00000 0.01491 0.01509 0.03655 D10 2.82678 -0.00063 0.00000 0.01430 0.01428 2.84106 D11 -0.05765 -0.00008 0.00000 -0.00578 -0.00569 -0.06334 D12 3.07533 0.00003 0.00000 -0.01182 -0.01164 3.06368 D13 3.11971 -0.00047 0.00000 -0.00273 -0.00264 3.11707 D14 -0.03051 -0.00036 0.00000 -0.00877 -0.00859 -0.03910 D15 0.06493 -0.00060 0.00000 0.02244 0.02240 0.08733 D16 -3.10804 -0.00017 0.00000 0.01551 0.01547 -3.09257 D17 -3.01023 -0.00164 0.00000 0.01144 0.01142 -2.99881 D18 0.09998 -0.00121 0.00000 0.00450 0.00449 0.10448 D19 0.66894 -0.00079 0.00000 -0.00167 -0.00161 0.66733 D20 -2.50403 -0.00035 0.00000 -0.00860 -0.00854 -2.51257 D21 0.00692 -0.00105 0.00000 -0.02316 -0.02329 -0.01637 D22 -3.10886 -0.00114 0.00000 -0.01396 -0.01414 -3.12301 D23 3.08681 -0.00027 0.00000 -0.01469 -0.01461 3.07219 D24 -0.02897 -0.00036 0.00000 -0.00549 -0.00547 -0.03444 D25 -2.37724 0.00055 0.00000 -0.02390 -0.02392 -2.40116 D26 0.79017 0.00046 0.00000 -0.01469 -0.01478 0.77539 D27 -1.90412 0.00006 0.00000 -0.05768 -0.05765 -1.96177 D28 1.73348 0.00066 0.00000 -0.06950 -0.06949 1.66399 D29 0.56905 0.00002 0.00000 -0.04502 -0.04505 0.52400 D30 0.01052 -0.00001 0.00000 0.00880 0.00886 0.01938 D31 -3.13663 -0.00002 0.00000 0.01199 0.01189 -3.12474 D32 -3.14015 0.00010 0.00000 0.00244 0.00260 -3.13755 D33 -0.00412 0.00009 0.00000 0.00563 0.00563 0.00151 D34 -0.02798 0.00071 0.00000 0.02371 0.02345 -0.00453 D35 3.13243 0.00040 0.00000 0.02347 0.02327 -3.12748 D36 3.08641 0.00081 0.00000 0.01410 0.01394 3.10036 D37 -0.03636 0.00050 0.00000 0.01386 0.01377 -0.02259 D38 0.01946 -0.00013 0.00000 -0.01573 -0.01589 0.00356 D39 -3.11684 -0.00012 0.00000 -0.01875 -0.01877 -3.13561 D40 -3.14008 0.00016 0.00000 -0.01552 -0.01574 3.12736 D41 0.00680 0.00017 0.00000 -0.01854 -0.01862 -0.01182 D42 -1.98358 0.00018 0.00000 -0.09809 -0.09809 -2.08167 Item Value Threshold Converged? Maximum Force 0.014861 0.000450 NO RMS Force 0.002152 0.000300 NO Maximum Displacement 0.252384 0.001800 NO RMS Displacement 0.041096 0.001200 NO Predicted change in Energy=-6.842278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.811643 0.011365 -0.481823 2 6 0 -0.603034 0.481946 -0.842230 3 6 0 -0.401684 1.855445 -1.376880 4 6 0 -1.386119 2.769711 -1.399426 5 1 0 0.439619 -1.377948 -0.353028 6 6 0 0.589986 -0.381520 -0.767653 7 6 0 0.950048 2.228767 -1.830698 8 6 0 1.984090 1.366902 -1.750758 9 6 0 1.799312 0.027779 -1.203066 10 1 0 1.078959 3.244929 -2.201816 11 1 0 2.987689 1.640133 -2.071993 12 1 0 2.674713 -0.617950 -1.160635 13 16 0 -4.387286 1.813571 -3.240068 14 8 0 -4.240955 1.807998 -1.829665 15 8 0 -4.998878 2.707511 -4.146399 16 1 0 -1.972469 -0.982930 -0.095524 17 1 0 -2.723707 0.596341 -0.555485 18 1 0 -2.365692 2.603466 -0.963165 19 1 0 -1.274132 3.755602 -1.821915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346133 0.000000 3 C 2.487919 1.487580 0.000000 4 C 2.937948 2.481444 1.343690 0.000000 5 H 2.648576 2.187612 3.494409 4.650951 0.000000 6 C 2.450281 1.474595 2.521623 3.772849 1.089676 7 C 3.789891 2.537817 1.473940 2.436451 3.930959 8 C 4.225549 2.881282 2.463814 3.667373 3.445757 9 C 3.682317 2.471384 2.866176 4.207580 2.132463 10 H 4.665821 3.508796 2.191686 2.635578 5.019737 11 H 5.311789 3.968249 3.466611 4.567110 4.307703 12 H 4.580853 3.471999 3.953311 5.293735 2.495089 13 S 4.182082 4.673695 4.399801 3.648174 6.466824 14 O 3.308493 3.995987 3.866169 3.043039 5.851366 15 O 5.554889 5.932463 5.434192 4.538915 7.788318 16 H 1.078756 2.139809 3.487924 4.015754 2.457746 17 H 1.086040 2.143026 2.766192 2.687920 3.734359 18 H 2.694002 2.760876 2.141966 1.085138 4.908532 19 H 4.012988 3.482381 2.137713 1.078433 5.607843 6 7 8 9 10 6 C 0.000000 7 C 2.841356 0.000000 8 C 2.442745 1.348497 0.000000 9 C 1.348918 2.441213 1.458547 0.000000 10 H 3.930273 1.089464 2.133003 3.444773 0.000000 11 H 3.396669 2.134641 1.088603 2.183337 2.497093 12 H 2.134577 3.395181 2.182852 1.088620 4.307241 13 S 5.975324 5.535869 6.558354 6.753698 5.745136 14 O 5.409237 5.208028 6.241152 6.328241 5.523110 15 O 7.224503 6.401671 7.503211 7.877789 6.403930 16 H 2.716547 4.676209 4.890386 4.058881 5.623385 17 H 3.461472 4.217518 4.917905 4.604381 4.917894 18 H 4.205282 3.447774 4.590207 4.902956 3.716362 19 H 4.658560 2.697829 4.040664 4.870903 2.437653 11 12 13 14 15 11 H 0.000000 12 H 2.455090 0.000000 13 S 7.468918 7.752946 0.000000 14 O 7.234652 7.359299 1.417985 0.000000 15 O 8.320319 8.880174 1.412306 2.598236 0.000000 16 H 5.948954 4.781629 4.851795 3.992812 6.260039 17 H 6.000778 5.566295 3.384691 2.322432 4.746378 18 H 5.551233 5.985165 3.145642 2.213640 4.132490 19 H 4.764543 5.929471 3.933747 3.548980 4.513917 16 17 18 19 16 H 0.000000 17 H 1.808319 0.000000 18 H 3.710749 2.079165 0.000000 19 H 5.091344 3.699464 1.804542 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 0.552453 -1.886661 0.385329 2 6 0 1.441614 -0.894293 0.193826 3 6 0 1.140747 0.527386 0.511950 4 6 0 0.017193 0.899620 1.148008 5 1 0 2.984647 -2.221422 -0.608312 6 6 0 2.761847 -1.175339 -0.399831 7 6 0 2.154385 1.541255 0.169740 8 6 0 3.329694 1.200485 -0.396802 9 6 0 3.642017 -0.194341 -0.687102 10 1 0 1.921091 2.573712 0.427689 11 1 0 4.088160 1.942416 -0.640368 12 1 0 4.609665 -0.404133 -1.139580 13 16 0 -3.106945 -0.054652 -0.476277 14 8 0 -2.523905 -0.697288 0.645224 15 8 0 -4.162988 0.871968 -0.620347 16 1 0 0.756158 -2.921000 0.156503 17 1 0 -0.444822 -1.723018 0.783006 18 1 0 -0.707366 0.194626 1.542372 19 1 0 -0.240980 1.927144 1.349401 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1294563 0.3945597 0.3604516 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 314.3709369997 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005495 -0.001370 0.001076 Ang= 0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.141222529716E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9996 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 0.003801171 0.001571379 -0.001344943 2 6 -0.000772539 -0.001792704 -0.001580546 3 6 -0.000668903 0.003079859 0.003528248 4 6 0.001012889 0.000855082 0.001231207 5 1 0.000264514 0.000186052 0.000286767 6 6 0.000767848 0.001378143 -0.000732327 7 6 0.000954289 -0.004430878 -0.000335670 8 6 -0.000949068 0.001267514 0.000544920 9 6 -0.002226575 -0.000697968 0.000184957 10 1 -0.000419588 -0.000631844 -0.000968106 11 1 -0.000024047 -0.000078558 -0.000074375 12 1 -0.000042785 0.000078437 0.000179066 13 16 -0.002923527 0.004144988 0.004476766 14 8 -0.000122497 -0.001976441 -0.005461191 15 8 0.001824936 -0.002852503 0.000378370 16 1 -0.000011771 0.000293130 -0.000039360 17 1 0.000064728 -0.000083387 0.000622189 18 1 -0.000868879 -0.000827060 -0.001968795 19 1 0.000339803 0.000516760 0.001072823 ------------------------------------------------------------------- Cartesian Forces: Max 0.005461191 RMS 0.001791140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005021660 RMS 0.001141534 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.52712 -0.00275 0.00954 0.01228 0.01302 Eigenvalues --- 0.01618 0.01916 0.02259 0.02379 0.02603 Eigenvalues --- 0.02738 0.03157 0.03616 0.04102 0.06305 Eigenvalues --- 0.07646 0.08774 0.09151 0.10403 0.10627 Eigenvalues --- 0.10738 0.10946 0.11019 0.11336 0.11450 Eigenvalues --- 0.12349 0.15144 0.15232 0.15931 0.19882 Eigenvalues --- 0.22187 0.25447 0.26316 0.26456 0.26557 Eigenvalues --- 0.27268 0.27555 0.27688 0.28110 0.28530 Eigenvalues --- 0.40473 0.41606 0.42963 0.45576 0.52867 Eigenvalues --- 0.63033 0.63600 0.65724 0.68833 0.72742 Eigenvalues --- 1.65702 Eigenvectors required to have negative eigenvalues: R8 R19 A28 A29 R1 1 -0.53361 0.37849 -0.34489 -0.32487 0.23225 D15 D17 D16 D18 D19 1 0.22436 0.22029 0.18734 0.18327 0.12900 RFO step: Lambda0=8.020651751D-05 Lambda=-2.74927989D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15949325 RMS(Int)= 0.02989118 Iteration 2 RMS(Cart)= 0.05029394 RMS(Int)= 0.00371345 Iteration 3 RMS(Cart)= 0.00512640 RMS(Int)= 0.00128606 Iteration 4 RMS(Cart)= 0.00005942 RMS(Int)= 0.00128514 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00128514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54382 -0.00429 0.00000 -0.00950 -0.00950 2.53432 R2 2.03855 -0.00028 0.00000 0.00197 0.00197 2.04052 R3 2.05232 -0.00014 0.00000 0.00171 0.00171 2.05402 R4 2.81112 -0.00136 0.00000 0.00915 0.00971 2.82082 R5 2.78658 -0.00132 0.00000 -0.00073 -0.00071 2.78587 R6 2.53921 0.00001 0.00000 -0.00051 -0.00051 2.53870 R7 2.78534 -0.00078 0.00000 0.00266 0.00314 2.78848 R8 7.30600 0.00129 0.00000 0.09746 0.09746 7.40346 R9 2.05061 0.00012 0.00000 -0.00033 -0.00033 2.05028 R10 2.03794 0.00009 0.00000 -0.00081 -0.00081 2.03713 R11 2.05919 -0.00010 0.00000 0.00099 0.00099 2.06018 R12 2.54909 -0.00272 0.00000 -0.01268 -0.01318 2.53590 R13 2.54829 -0.00175 0.00000 -0.00905 -0.00910 2.53919 R14 2.05879 -0.00031 0.00000 0.00056 0.00056 2.05935 R15 2.75626 -0.00063 0.00000 0.00021 -0.00035 2.75591 R16 2.05716 -0.00002 0.00000 0.00047 0.00047 2.05763 R17 2.05719 -0.00007 0.00000 -0.00004 -0.00004 2.05716 R18 2.67960 -0.00471 0.00000 -0.01835 -0.01835 2.66125 R19 2.66887 -0.00284 0.00000 -0.00305 -0.00305 2.66582 A1 2.15548 -0.00009 0.00000 -0.00361 -0.00361 2.15187 A2 2.15024 0.00031 0.00000 0.01450 0.01450 2.16473 A3 1.97746 -0.00022 0.00000 -0.01088 -0.01088 1.96657 A4 2.14186 -0.00047 0.00000 -0.00282 -0.00334 2.13852 A5 2.10384 -0.00046 0.00000 -0.01319 -0.01376 2.09007 A6 2.03681 0.00095 0.00000 0.01610 0.01718 2.05398 A7 2.13542 0.00109 0.00000 0.00556 0.00377 2.13920 A8 2.05856 -0.00157 0.00000 -0.03185 -0.03378 2.02478 A9 1.46696 0.00081 0.00000 -0.05812 -0.06033 1.40662 A10 2.08793 0.00051 0.00000 0.02585 0.02962 2.11754 A11 0.76533 0.00026 0.00000 0.01152 0.01961 0.78495 A12 2.64196 0.00019 0.00000 0.13289 0.13454 2.77649 A13 2.15361 0.00004 0.00000 -0.00858 -0.00859 2.14502 A14 2.15618 0.00003 0.00000 -0.00328 -0.00328 2.15290 A15 1.97284 -0.00006 0.00000 0.01202 0.01201 1.98485 A16 2.02980 0.00013 0.00000 0.00023 0.00028 2.03008 A17 2.13096 0.00012 0.00000 0.00236 0.00227 2.13323 A18 2.12233 -0.00024 0.00000 -0.00263 -0.00259 2.11974 A19 2.12128 0.00092 0.00000 0.02198 0.02278 2.14406 A20 2.03715 -0.00060 0.00000 -0.01456 -0.01496 2.02219 A21 2.12420 -0.00030 0.00000 -0.00752 -0.00795 2.11626 A22 2.10821 -0.00018 0.00000 -0.00112 -0.00128 2.10693 A23 2.12825 0.00013 0.00000 0.00373 0.00380 2.13204 A24 2.04659 0.00005 0.00000 -0.00265 -0.00257 2.04402 A25 2.10990 -0.00024 0.00000 -0.00698 -0.00765 2.10225 A26 2.12746 0.00008 0.00000 0.00462 0.00490 2.13237 A27 2.04582 0.00016 0.00000 0.00240 0.00269 2.04851 A28 2.32606 0.00502 0.00000 0.03415 0.03415 2.36021 A29 1.79150 0.00159 0.00000 0.04653 0.04653 1.83804 D1 3.13841 0.00032 0.00000 0.00460 0.00450 -3.14028 D2 0.03803 -0.00022 0.00000 0.00168 0.00178 0.03980 D3 0.00116 -0.00021 0.00000 0.00493 0.00483 0.00598 D4 -3.09923 -0.00075 0.00000 0.00200 0.00210 -3.09712 D5 0.13084 -0.00030 0.00000 0.00084 -0.00030 0.13054 D6 -3.06531 0.00004 0.00000 -0.00786 -0.00698 -3.07230 D7 -0.26080 -0.00046 0.00000 0.09711 0.09588 -0.16493 D8 -3.05048 0.00019 0.00000 0.00302 0.00170 -3.04878 D9 0.03655 0.00054 0.00000 -0.00567 -0.00498 0.03157 D10 2.84106 0.00003 0.00000 0.09930 0.09788 2.93894 D11 -0.06334 0.00004 0.00000 0.01714 0.01677 -0.04657 D12 3.06368 0.00028 0.00000 0.01477 0.01383 3.07751 D13 3.11707 -0.00044 0.00000 0.01477 0.01460 3.13166 D14 -0.03910 -0.00019 0.00000 0.01240 0.01166 -0.02744 D15 0.08733 -0.00126 0.00000 0.02945 0.02895 0.11628 D16 -3.09257 -0.00065 0.00000 0.03491 0.03441 -3.05816 D17 -2.99881 -0.00155 0.00000 0.04004 0.03793 -2.96087 D18 0.10448 -0.00094 0.00000 0.04550 0.04339 0.14787 D19 0.66733 -0.00113 0.00000 -0.13510 -0.13248 0.53485 D20 -2.51257 -0.00051 0.00000 -0.12964 -0.12702 -2.63960 D21 -0.01637 -0.00068 0.00000 -0.02547 -0.02595 -0.04232 D22 -3.12301 -0.00102 0.00000 -0.02187 -0.02189 3.13828 D23 3.07219 -0.00032 0.00000 -0.03452 -0.03335 3.03885 D24 -0.03444 -0.00066 0.00000 -0.03091 -0.02929 -0.06373 D25 -2.40116 0.00111 0.00000 -0.08413 -0.08658 -2.48774 D26 0.77539 0.00076 0.00000 -0.08053 -0.08252 0.69287 D27 -1.96177 0.00102 0.00000 -0.26323 -0.26423 -2.22600 D28 1.66399 0.00072 0.00000 -0.39399 -0.39380 1.27019 D29 0.52400 -0.00100 0.00000 -0.23310 -0.23228 0.29172 D30 0.01938 -0.00011 0.00000 0.00933 0.00950 0.02887 D31 -3.12474 -0.00013 0.00000 0.02411 0.02461 -3.10013 D32 -3.13755 0.00015 0.00000 0.00686 0.00644 -3.13111 D33 0.00151 0.00014 0.00000 0.02165 0.02156 0.02306 D34 -0.00453 0.00043 0.00000 0.04932 0.04947 0.04494 D35 -3.12748 0.00006 0.00000 0.05210 0.05255 -3.07493 D36 3.10036 0.00079 0.00000 0.04544 0.04511 -3.13772 D37 -0.02259 0.00042 0.00000 0.04822 0.04819 0.02559 D38 0.00356 -0.00002 0.00000 -0.04166 -0.04101 -0.03745 D39 -3.13561 -0.00001 0.00000 -0.05578 -0.05542 3.09215 D40 3.12736 0.00033 0.00000 -0.04424 -0.04387 3.08349 D41 -0.01182 0.00035 0.00000 -0.05836 -0.05828 -0.07010 D42 -2.08167 0.00021 0.00000 -0.38586 -0.38586 -2.46753 Item Value Threshold Converged? Maximum Force 0.005022 0.000450 NO RMS Force 0.001142 0.000300 NO Maximum Displacement 1.031025 0.001800 NO RMS Displacement 0.200500 0.001200 NO Predicted change in Energy=-8.253543D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796659 0.012771 -0.643073 2 6 0 -0.574722 0.488760 -0.923906 3 6 0 -0.353760 1.859283 -1.472582 4 6 0 -1.343043 2.761118 -1.585684 5 1 0 0.421034 -1.365122 -0.325248 6 6 0 0.606878 -0.372563 -0.736131 7 6 0 1.040077 2.202586 -1.814279 8 6 0 2.069339 1.364568 -1.604934 9 6 0 1.843900 0.027071 -1.069116 10 1 0 1.198172 3.202536 -2.217623 11 1 0 3.100449 1.651885 -1.804586 12 1 0 2.710754 -0.623212 -0.965440 13 16 0 -4.541486 2.003823 -3.112056 14 8 0 -4.255298 1.670200 -1.774137 15 8 0 -5.544473 2.750122 -3.765593 16 1 0 -1.970616 -0.975744 -0.244902 17 1 0 -2.716572 0.571961 -0.793113 18 1 0 -2.340262 2.594470 -1.192080 19 1 0 -1.214897 3.726606 -2.047744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341105 0.000000 3 C 2.485889 1.492716 0.000000 4 C 2.940696 2.488348 1.343421 0.000000 5 H 2.630165 2.187876 3.509055 4.661172 0.000000 6 C 2.436008 1.474218 2.538960 3.787332 1.090200 7 C 3.770157 2.517447 1.475600 2.458347 3.915223 8 C 4.206955 2.867386 2.476625 3.687150 3.435944 9 C 3.665432 2.466572 2.889549 4.230657 2.125109 10 H 4.650034 3.490192 2.183554 2.655554 5.004851 11 H 5.293153 3.954155 3.476319 4.585077 4.297678 12 H 4.563460 3.468798 3.976332 5.317110 2.490601 13 S 4.194548 4.776885 4.499535 3.623996 6.613826 14 O 3.173528 3.957945 3.917740 3.115582 5.760255 15 O 5.593687 6.155271 5.744127 4.733302 8.022374 16 H 1.079798 2.134089 3.486947 4.019413 2.424471 17 H 1.086943 2.147451 2.775204 2.703176 3.716955 18 H 2.694825 2.760989 2.136673 1.084962 4.904541 19 H 4.012993 3.486614 2.135243 1.078002 5.618625 6 7 8 9 10 6 C 0.000000 7 C 2.825147 0.000000 8 C 2.431303 1.343682 0.000000 9 C 1.341943 2.436035 1.458363 0.000000 10 H 3.914816 1.089762 2.124253 3.437967 0.000000 11 H 3.384949 2.132721 1.088852 2.181708 2.488730 12 H 2.131126 3.390697 2.184407 1.088601 4.300258 13 S 6.147998 5.733897 6.810512 6.989586 5.931323 14 O 5.375044 5.322222 6.334278 6.355875 5.681995 15 O 7.534449 6.889392 8.034821 8.323104 6.932831 16 H 2.692324 4.650699 4.862919 4.029330 5.602756 17 H 3.455531 4.220679 4.918559 4.601194 4.926903 18 H 4.206758 3.459392 4.596487 4.910588 3.733898 19 H 4.673583 2.731675 4.069584 4.899032 2.475158 11 12 13 14 15 11 H 0.000000 12 H 2.456032 0.000000 13 S 7.760960 8.006513 0.000000 14 O 7.355833 7.378320 1.408274 0.000000 15 O 8.932320 9.347139 1.410694 2.606550 0.000000 16 H 5.920536 4.749598 4.869062 3.815672 6.248984 17 H 6.002253 5.560036 3.279945 2.129840 4.645111 18 H 5.555624 5.993130 2.980026 2.204638 4.112683 19 H 4.794351 5.958442 3.894475 3.680721 4.759176 16 17 18 19 16 H 0.000000 17 H 1.803434 0.000000 18 H 3.712171 2.095549 0.000000 19 H 5.092489 3.712265 1.811170 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 0.509312 -1.769213 0.345387 2 6 0 1.457453 -0.836156 0.175107 3 6 0 1.192000 0.621051 0.360266 4 6 0 0.031552 1.088183 0.850090 5 1 0 2.980852 -2.306635 -0.376024 6 6 0 2.808799 -1.236693 -0.257039 7 6 0 2.313391 1.527900 0.048013 8 6 0 3.523702 1.085884 -0.333107 9 6 0 3.773739 -0.339686 -0.512147 10 1 0 2.115948 2.591349 0.180950 11 1 0 4.360678 1.761564 -0.502003 12 1 0 4.759675 -0.634118 -0.867519 13 16 0 -3.204843 0.034205 -0.394188 14 8 0 -2.481759 -0.727433 0.544052 15 8 0 -4.495734 0.601066 -0.442405 16 1 0 0.687891 -2.826243 0.215919 17 1 0 -0.518221 -1.548726 0.622883 18 1 0 -0.746564 0.440681 1.240498 19 1 0 -0.202513 2.138161 0.919707 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4529536 0.3703596 0.3363836 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 313.3628710274 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999482 0.032031 -0.001788 0.002658 Ang= 3.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133583151551E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9996 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 -0.001920250 -0.001617555 0.000609957 2 6 0.000437509 0.002493493 -0.001704417 3 6 0.003184754 -0.004418096 0.004966260 4 6 0.003191984 0.000019779 0.000287312 5 1 -0.000299842 -0.000044774 0.000259717 6 6 -0.004995001 -0.001197828 0.000998864 7 6 -0.005066063 0.004526144 -0.002936311 8 6 0.002320224 -0.002112493 0.001146805 9 6 0.005039403 0.001279419 -0.001757435 10 1 0.000038476 0.000384347 -0.000499046 11 1 -0.000141382 -0.000138522 -0.001190053 12 1 0.000253803 0.000414239 0.000872567 13 16 -0.005989974 0.002852180 -0.003517221 14 8 0.000282623 -0.000943449 0.001515248 15 8 0.003025672 -0.002010160 0.000411240 16 1 -0.000300240 0.000072539 -0.000090280 17 1 0.000544118 0.000374366 0.000878117 18 1 0.000040568 -0.000718232 -0.002237644 19 1 0.000353620 0.000784603 0.001986318 ------------------------------------------------------------------- Cartesian Forces: Max 0.005989974 RMS 0.002261707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005820755 RMS 0.001451248 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.52545 0.00128 0.00980 0.01226 0.01276 Eigenvalues --- 0.01621 0.01905 0.02259 0.02351 0.02594 Eigenvalues --- 0.02736 0.03156 0.03558 0.04025 0.06259 Eigenvalues --- 0.07527 0.08680 0.08892 0.10321 0.10594 Eigenvalues --- 0.10726 0.10940 0.11002 0.11282 0.11432 Eigenvalues --- 0.11607 0.14773 0.15152 0.15807 0.19826 Eigenvalues --- 0.21991 0.25396 0.26312 0.26455 0.26557 Eigenvalues --- 0.27248 0.27549 0.27683 0.28110 0.28500 Eigenvalues --- 0.40416 0.41599 0.42964 0.45490 0.52856 Eigenvalues --- 0.62818 0.63520 0.65693 0.68846 0.72765 Eigenvalues --- 1.64679 Eigenvectors required to have negative eigenvalues: R8 R19 A28 A29 R1 1 0.53650 -0.37865 0.34639 0.32528 -0.23287 D15 D17 D16 D18 D19 1 -0.22279 -0.21838 -0.18557 -0.18117 -0.13494 RFO step: Lambda0=1.055144637D-04 Lambda=-1.34591868D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11867586 RMS(Int)= 0.00971232 Iteration 2 RMS(Cart)= 0.01802231 RMS(Int)= 0.00092977 Iteration 3 RMS(Cart)= 0.00052657 RMS(Int)= 0.00081672 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00081672 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53432 0.00224 0.00000 0.00644 0.00644 2.54076 R2 2.04052 -0.00005 0.00000 -0.00069 -0.00069 2.03984 R3 2.05402 -0.00039 0.00000 -0.00269 -0.00269 2.05133 R4 2.82082 -0.00158 0.00000 -0.00787 -0.00749 2.81334 R5 2.78587 -0.00015 0.00000 0.00050 0.00050 2.78636 R6 2.53870 -0.00259 0.00000 -0.00123 -0.00123 2.53747 R7 2.78848 -0.00148 0.00000 -0.00223 -0.00188 2.78660 R8 7.40346 0.00280 0.00000 -0.08292 -0.08292 7.32054 R9 2.05028 -0.00074 0.00000 -0.00022 -0.00022 2.05006 R10 2.03713 -0.00011 0.00000 0.00084 0.00084 2.03797 R11 2.06018 0.00019 0.00000 -0.00065 -0.00065 2.05953 R12 2.53590 0.00582 0.00000 0.00945 0.00909 2.54499 R13 2.53919 0.00301 0.00000 0.00616 0.00613 2.54532 R14 2.05935 0.00054 0.00000 0.00012 0.00012 2.05947 R15 2.75591 0.00016 0.00000 0.00039 0.00001 2.75592 R16 2.05763 0.00005 0.00000 -0.00054 -0.00054 2.05709 R17 2.05716 0.00004 0.00000 -0.00001 -0.00001 2.05715 R18 2.66125 0.00375 0.00000 0.01049 0.01049 2.67174 R19 2.66582 -0.00341 0.00000 0.00253 0.00253 2.66835 A1 2.15187 0.00061 0.00000 0.00179 0.00179 2.15366 A2 2.16473 -0.00058 0.00000 -0.00726 -0.00726 2.15748 A3 1.96657 -0.00002 0.00000 0.00547 0.00547 1.97205 A4 2.13852 0.00084 0.00000 0.00489 0.00453 2.14305 A5 2.09007 0.00016 0.00000 0.00610 0.00569 2.09576 A6 2.05398 -0.00098 0.00000 -0.01114 -0.01039 2.04360 A7 2.13920 0.00094 0.00000 0.00281 0.00207 2.14126 A8 2.02478 0.00294 0.00000 0.02144 0.02006 2.04484 A9 1.40662 -0.00027 0.00000 0.04543 0.04332 1.44995 A10 2.11754 -0.00386 0.00000 -0.02366 -0.02153 2.09601 A11 0.78495 0.00173 0.00000 -0.01755 -0.01276 0.77218 A12 2.77649 -0.00334 0.00000 -0.09704 -0.09574 2.68076 A13 2.14502 0.00000 0.00000 0.00531 0.00531 2.15034 A14 2.15290 0.00019 0.00000 0.00286 0.00286 2.15576 A15 1.98485 -0.00019 0.00000 -0.00820 -0.00820 1.97665 A16 2.03008 -0.00022 0.00000 -0.00030 -0.00026 2.02981 A17 2.13323 -0.00016 0.00000 -0.00132 -0.00140 2.13183 A18 2.11974 0.00038 0.00000 0.00166 0.00169 2.12144 A19 2.14406 -0.00090 0.00000 -0.01307 -0.01245 2.13162 A20 2.02219 0.00046 0.00000 0.00847 0.00817 2.03036 A21 2.11626 0.00044 0.00000 0.00472 0.00439 2.12065 A22 2.10693 -0.00046 0.00000 -0.00062 -0.00071 2.10622 A23 2.13204 -0.00007 0.00000 -0.00230 -0.00226 2.12978 A24 2.04402 0.00053 0.00000 0.00299 0.00303 2.04705 A25 2.10225 -0.00046 0.00000 0.00554 0.00510 2.10735 A26 2.13237 0.00037 0.00000 -0.00330 -0.00309 2.12927 A27 2.04851 0.00009 0.00000 -0.00216 -0.00195 2.04655 A28 2.36021 0.00354 0.00000 -0.02224 -0.02224 2.33797 A29 1.83804 0.00312 0.00000 -0.02699 -0.02699 1.81104 D1 -3.14028 0.00017 0.00000 -0.01427 -0.01435 3.12856 D2 0.03980 -0.00031 0.00000 -0.00911 -0.00902 0.03078 D3 0.00598 -0.00060 0.00000 -0.01509 -0.01518 -0.00919 D4 -3.09712 -0.00109 0.00000 -0.00993 -0.00985 -3.10697 D5 0.13054 -0.00022 0.00000 0.00926 0.00862 0.13917 D6 -3.07230 0.00024 0.00000 0.01947 0.02014 -3.05216 D7 -0.16493 -0.00201 0.00000 -0.05639 -0.05746 -0.22239 D8 -3.04878 0.00028 0.00000 0.00455 0.00377 -3.04501 D9 0.03157 0.00074 0.00000 0.01476 0.01528 0.04685 D10 2.93894 -0.00152 0.00000 -0.06109 -0.06231 2.87662 D11 -0.04657 -0.00002 0.00000 -0.01816 -0.01841 -0.06499 D12 3.07751 0.00007 0.00000 -0.01580 -0.01642 3.06109 D13 3.13166 -0.00052 0.00000 -0.01357 -0.01369 3.11798 D14 -0.02744 -0.00043 0.00000 -0.01122 -0.01169 -0.03913 D15 0.11628 -0.00165 0.00000 -0.01731 -0.01758 0.09870 D16 -3.05816 -0.00159 0.00000 -0.01854 -0.01881 -3.07697 D17 -2.96087 -0.00238 0.00000 -0.02967 -0.03088 -2.99175 D18 0.14787 -0.00232 0.00000 -0.03089 -0.03211 0.11576 D19 0.53485 0.00018 0.00000 0.08978 0.09126 0.62611 D20 -2.63960 0.00024 0.00000 0.08855 0.09003 -2.54957 D21 -0.04232 -0.00041 0.00000 0.00762 0.00735 -0.03497 D22 3.13828 -0.00065 0.00000 0.00383 0.00385 -3.14105 D23 3.03885 0.00022 0.00000 0.01867 0.01940 3.05824 D24 -0.06373 -0.00002 0.00000 0.01489 0.01590 -0.04783 D25 -2.48774 0.00014 0.00000 0.06742 0.06558 -2.42216 D26 0.69287 -0.00010 0.00000 0.06364 0.06208 0.75495 D27 -2.22600 -0.00011 0.00000 0.17088 0.17017 -2.05583 D28 1.27019 0.00120 0.00000 0.25656 0.25643 1.52661 D29 0.29172 0.00042 0.00000 0.13233 0.13316 0.42488 D30 0.02887 -0.00014 0.00000 -0.01338 -0.01326 0.01562 D31 -3.10013 -0.00024 0.00000 -0.02115 -0.02088 -3.12101 D32 -3.13111 -0.00005 0.00000 -0.01093 -0.01118 3.14089 D33 0.02306 -0.00015 0.00000 -0.01870 -0.01880 0.00426 D34 0.04494 -0.00024 0.00000 -0.03358 -0.03365 0.01128 D35 -3.07493 -0.00044 0.00000 -0.03775 -0.03756 -3.11249 D36 -3.13772 0.00001 0.00000 -0.02955 -0.02992 3.11554 D37 0.02559 -0.00019 0.00000 -0.03372 -0.03383 -0.00824 D38 -0.03745 0.00051 0.00000 0.03641 0.03675 -0.00069 D39 3.09215 0.00061 0.00000 0.04380 0.04401 3.13616 D40 3.08349 0.00070 0.00000 0.04031 0.04042 3.12390 D41 -0.07010 0.00079 0.00000 0.04771 0.04768 -0.02242 D42 -2.46753 0.00012 0.00000 0.24807 0.24807 -2.21946 Item Value Threshold Converged? Maximum Force 0.005821 0.000450 NO RMS Force 0.001451 0.000300 NO Maximum Displacement 0.645959 0.001800 NO RMS Displacement 0.131496 0.001200 NO Predicted change in Energy=-7.742817D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804954 0.001563 -0.538868 2 6 0 -0.592798 0.482811 -0.865651 3 6 0 -0.388816 1.855646 -1.404267 4 6 0 -1.373295 2.767210 -1.457977 5 1 0 0.439368 -1.370548 -0.331267 6 6 0 0.599663 -0.376461 -0.748261 7 6 0 0.976271 2.215716 -1.830107 8 6 0 2.013313 1.365270 -1.705603 9 6 0 1.818974 0.031291 -1.149212 10 1 0 1.110374 3.223888 -2.221670 11 1 0 3.025206 1.642367 -1.995892 12 1 0 2.694365 -0.611961 -1.078817 13 16 0 -4.432764 1.887203 -3.209151 14 8 0 -4.239741 1.760511 -1.814306 15 8 0 -5.202646 2.751882 -4.017512 16 1 0 -1.965470 -0.995866 -0.158671 17 1 0 -2.723439 0.572486 -0.632571 18 1 0 -2.358670 2.603086 -1.034903 19 1 0 -1.256124 3.745025 -1.897521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344511 0.000000 3 C 2.488370 1.488755 0.000000 4 C 2.946166 2.485660 1.342771 0.000000 5 H 2.638706 2.187663 3.499363 4.655778 0.000000 6 C 2.443139 1.474480 2.527793 3.778747 1.089856 7 C 3.782193 2.528856 1.474603 2.441944 3.923783 8 C 4.219020 2.876815 2.470121 3.673672 3.442499 9 C 3.675086 2.470003 2.875354 4.215587 2.130140 10 H 4.659865 3.500441 2.188106 2.638256 5.013254 11 H 5.305242 3.963832 3.471463 4.571809 4.305251 12 H 4.572945 3.471225 3.962450 5.301738 2.493852 13 S 4.194214 4.712712 4.428557 3.633369 6.529382 14 O 3.263254 3.979027 3.873861 3.058909 5.822112 15 O 5.586549 6.027737 5.550247 4.606016 7.900326 16 H 1.079435 2.137881 3.488333 4.024874 2.439963 17 H 1.085517 2.145227 2.773531 2.705734 3.724179 18 H 2.705655 2.764510 2.139023 1.084847 4.910589 19 H 4.020032 3.485226 2.136651 1.078448 5.612212 6 7 8 9 10 6 C 0.000000 7 C 2.834009 0.000000 8 C 2.438962 1.346928 0.000000 9 C 1.346752 2.438336 1.458369 0.000000 10 H 3.923554 1.089824 2.129808 3.441651 0.000000 11 H 3.393451 2.134092 1.088567 2.183445 2.493745 12 H 2.133660 3.392940 2.183148 1.088595 4.304518 13 S 6.041976 5.591721 6.639652 6.839005 5.786902 14 O 5.396566 5.235861 6.266475 6.335659 5.561578 15 O 7.358078 6.576566 7.703095 8.058033 6.580430 16 H 2.703920 4.664954 4.878389 4.044532 5.614544 17 H 3.457873 4.221629 4.921049 4.603620 4.924763 18 H 4.208515 3.450252 4.593066 4.907128 3.718613 19 H 4.663839 2.706828 4.048368 4.879346 2.444784 11 12 13 14 15 11 H 0.000000 12 H 2.456110 0.000000 13 S 7.559978 7.847300 0.000000 14 O 7.268176 7.365554 1.413825 0.000000 15 O 8.544912 9.072715 1.412032 2.600792 0.000000 16 H 5.936539 4.765303 4.868784 3.938407 6.278182 17 H 6.004182 5.563690 3.359916 2.259883 4.728008 18 H 5.552711 5.989292 3.088966 2.203594 4.123869 19 H 4.770810 5.938010 3.906779 3.584298 4.588652 16 17 18 19 16 H 0.000000 17 H 1.805222 0.000000 18 H 3.724895 2.101966 0.000000 19 H 5.099296 3.717273 1.806584 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 0.546202 -1.852287 0.370100 2 6 0 1.452009 -0.874658 0.192717 3 6 0 1.154713 0.558715 0.463730 4 6 0 0.017396 0.965000 1.050650 5 1 0 3.000541 -2.248847 -0.514053 6 6 0 2.788593 -1.193751 -0.341898 7 6 0 2.199434 1.540042 0.117311 8 6 0 3.392751 1.168804 -0.385076 9 6 0 3.695347 -0.238082 -0.621606 10 1 0 1.967851 2.585158 0.321809 11 1 0 4.172588 1.892559 -0.615318 12 1 0 4.674595 -0.474982 -1.033904 13 16 0 -3.138279 -0.025327 -0.453458 14 8 0 -2.502115 -0.711755 0.606264 15 8 0 -4.298522 0.774025 -0.546773 16 1 0 0.747420 -2.892915 0.165683 17 1 0 -0.463107 -1.678325 0.729795 18 1 0 -0.723513 0.279701 1.448534 19 1 0 -0.237475 2.002017 1.201272 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2394101 0.3855589 0.3513182 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 314.0008769129 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999780 -0.020755 0.001021 -0.002682 Ang= -2.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.141261026492E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9996 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 0.001904805 0.000576820 -0.000438845 2 6 -0.000816976 -0.000811385 -0.001558706 3 6 0.001778736 -0.000085470 0.003513515 4 6 0.000850753 0.000870247 0.000884117 5 1 0.000125309 0.000154466 0.000388863 6 6 -0.000640112 0.000658650 -0.000193021 7 6 -0.000754428 -0.000897789 -0.001124291 8 6 -0.000284394 0.000196008 0.000793765 9 6 0.000048767 -0.000296263 -0.000698834 10 1 -0.000182669 -0.000348978 -0.000780898 11 1 -0.000067941 -0.000106943 -0.000348977 12 1 0.000041890 0.000146843 0.000379045 13 16 -0.004169791 0.003440095 0.000881926 14 8 0.000079942 -0.001315902 -0.002281596 15 8 0.002457287 -0.002726370 0.000497279 16 1 -0.000034775 0.000356895 0.000098379 17 1 -0.000020053 0.000394440 0.000336376 18 1 -0.000721574 -0.000764631 -0.001834775 19 1 0.000405223 0.000559267 0.001486678 ------------------------------------------------------------------- Cartesian Forces: Max 0.004169791 RMS 0.001256729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004507331 RMS 0.000859948 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.52299 0.00122 0.00969 0.01229 0.01273 Eigenvalues --- 0.01619 0.01911 0.02259 0.02392 0.02568 Eigenvalues --- 0.02737 0.03162 0.03521 0.04053 0.06283 Eigenvalues --- 0.07543 0.08758 0.09103 0.10400 0.10620 Eigenvalues --- 0.10734 0.10945 0.11018 0.11330 0.11445 Eigenvalues --- 0.12106 0.15095 0.15164 0.15881 0.19835 Eigenvalues --- 0.22191 0.25437 0.26317 0.26457 0.26558 Eigenvalues --- 0.27269 0.27551 0.27687 0.28111 0.28517 Eigenvalues --- 0.40456 0.41627 0.42964 0.45556 0.52907 Eigenvalues --- 0.62946 0.63575 0.65717 0.68881 0.72792 Eigenvalues --- 1.65390 Eigenvectors required to have negative eigenvalues: R8 R19 A28 A29 R1 1 0.53116 -0.37911 0.34474 0.32606 -0.23313 D15 D17 D16 D18 D19 1 -0.22391 -0.22241 -0.18656 -0.18506 -0.12654 RFO step: Lambda0=8.642938353D-05 Lambda=-3.86268801D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10513618 RMS(Int)= 0.00657880 Iteration 2 RMS(Cart)= 0.01250154 RMS(Int)= 0.00053133 Iteration 3 RMS(Cart)= 0.00017513 RMS(Int)= 0.00051453 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00051453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54076 -0.00214 0.00000 -0.00007 -0.00007 2.54069 R2 2.03984 -0.00029 0.00000 -0.00159 -0.00159 2.03825 R3 2.05133 0.00020 0.00000 0.00124 0.00124 2.05257 R4 2.81334 -0.00164 0.00000 0.00202 0.00221 2.81555 R5 2.78636 -0.00079 0.00000 -0.00030 -0.00031 2.78605 R6 2.53747 0.00004 0.00000 0.00192 0.00192 2.53939 R7 2.78660 -0.00086 0.00000 -0.00135 -0.00117 2.78543 R8 7.32054 0.00173 0.00000 -0.10647 -0.10647 7.21407 R9 2.05006 0.00006 0.00000 0.00153 0.00153 2.05159 R10 2.03797 -0.00005 0.00000 0.00029 0.00029 2.03826 R11 2.05953 -0.00001 0.00000 -0.00010 -0.00010 2.05943 R12 2.54499 -0.00007 0.00000 -0.00149 -0.00168 2.54331 R13 2.54532 -0.00024 0.00000 -0.00145 -0.00145 2.54388 R14 2.05947 -0.00006 0.00000 -0.00040 -0.00040 2.05907 R15 2.75592 -0.00015 0.00000 0.00159 0.00140 2.75732 R16 2.05709 0.00000 0.00000 0.00049 0.00049 2.05759 R17 2.05715 -0.00003 0.00000 -0.00007 -0.00007 2.05707 R18 2.67174 -0.00106 0.00000 0.00135 0.00135 2.67309 R19 2.66835 -0.00329 0.00000 0.00078 0.00078 2.66914 A1 2.15366 0.00027 0.00000 0.00116 0.00116 2.15482 A2 2.15748 -0.00032 0.00000 -0.00647 -0.00647 2.15101 A3 1.97205 0.00005 0.00000 0.00529 0.00529 1.97734 A4 2.14305 -0.00087 0.00000 -0.00878 -0.00898 2.13406 A5 2.09576 0.00070 0.00000 0.00784 0.00762 2.10338 A6 2.04360 0.00019 0.00000 0.00114 0.00155 2.04515 A7 2.14126 0.00026 0.00000 -0.00474 -0.00553 2.13574 A8 2.04484 0.00037 0.00000 0.00005 -0.00077 2.04407 A9 1.44995 -0.00014 0.00000 0.03307 0.03218 1.48213 A10 2.09601 -0.00062 0.00000 0.00418 0.00575 2.10176 A11 0.77218 0.00066 0.00000 -0.00643 -0.00292 0.76926 A12 2.68076 -0.00072 0.00000 -0.05859 -0.05827 2.62249 A13 2.15034 0.00005 0.00000 0.00504 0.00503 2.15537 A14 2.15576 0.00005 0.00000 -0.00141 -0.00142 2.15434 A15 1.97665 -0.00008 0.00000 -0.00339 -0.00340 1.97325 A16 2.02981 0.00008 0.00000 0.00028 0.00030 2.03011 A17 2.13183 -0.00006 0.00000 -0.00138 -0.00140 2.13042 A18 2.12144 -0.00002 0.00000 0.00109 0.00110 2.12254 A19 2.13162 -0.00021 0.00000 -0.00212 -0.00174 2.12988 A20 2.03036 0.00009 0.00000 0.00084 0.00065 2.03101 A21 2.12065 0.00012 0.00000 0.00146 0.00125 2.12190 A22 2.10622 -0.00002 0.00000 0.00295 0.00296 2.10918 A23 2.12978 -0.00002 0.00000 -0.00036 -0.00037 2.12942 A24 2.04705 0.00004 0.00000 -0.00264 -0.00265 2.04440 A25 2.10735 -0.00028 0.00000 -0.00091 -0.00111 2.10624 A26 2.12927 0.00012 0.00000 0.00097 0.00105 2.13033 A27 2.04655 0.00016 0.00000 -0.00002 0.00006 2.04661 A28 2.33797 0.00451 0.00000 -0.00604 -0.00604 2.33194 A29 1.81104 0.00203 0.00000 -0.01635 -0.01635 1.79470 D1 3.12856 0.00046 0.00000 0.00119 0.00115 3.12970 D2 0.03078 -0.00011 0.00000 -0.00449 -0.00445 0.02633 D3 -0.00919 -0.00010 0.00000 0.00567 0.00563 -0.00356 D4 -3.10697 -0.00067 0.00000 0.00000 0.00004 -3.10694 D5 0.13917 -0.00025 0.00000 0.01281 0.01247 0.15163 D6 -3.05216 -0.00003 0.00000 0.00095 0.00127 -3.05089 D7 -0.22239 -0.00096 0.00000 -0.05231 -0.05279 -0.27518 D8 -3.04501 0.00032 0.00000 0.01849 0.01804 -3.02698 D9 0.04685 0.00054 0.00000 0.00663 0.00684 0.05369 D10 2.87662 -0.00039 0.00000 -0.04662 -0.04722 2.82940 D11 -0.06499 0.00001 0.00000 -0.01287 -0.01300 -0.07799 D12 3.06109 0.00022 0.00000 -0.01318 -0.01348 3.04761 D13 3.11798 -0.00051 0.00000 -0.01797 -0.01804 3.09993 D14 -0.03913 -0.00029 0.00000 -0.01828 -0.01853 -0.05766 D15 0.09870 -0.00136 0.00000 -0.03227 -0.03229 0.06641 D16 -3.07697 -0.00107 0.00000 -0.02291 -0.02293 -3.09991 D17 -2.99175 -0.00161 0.00000 -0.01995 -0.02054 -3.01229 D18 0.11576 -0.00132 0.00000 -0.01059 -0.01118 0.10458 D19 0.62611 -0.00066 0.00000 0.07420 0.07481 0.70092 D20 -2.54957 -0.00038 0.00000 0.08355 0.08417 -2.46540 D21 -0.03497 -0.00051 0.00000 0.01220 0.01216 -0.02282 D22 -3.14105 -0.00080 0.00000 0.00646 0.00655 -3.13450 D23 3.05824 -0.00027 0.00000 0.00041 0.00086 3.05910 D24 -0.04783 -0.00056 0.00000 -0.00533 -0.00475 -0.05258 D25 -2.42216 0.00082 0.00000 0.06035 0.05915 -2.36301 D26 0.75495 0.00052 0.00000 0.05461 0.05354 0.80849 D27 -2.05583 0.00051 0.00000 0.15034 0.15013 -1.90570 D28 1.52661 0.00100 0.00000 0.23613 0.23595 1.76256 D29 0.42488 -0.00044 0.00000 0.11366 0.11405 0.53894 D30 0.01562 -0.00001 0.00000 0.01149 0.01156 0.02717 D31 -3.12101 -0.00015 0.00000 0.00194 0.00204 -3.11897 D32 3.14089 0.00021 0.00000 0.01115 0.01104 -3.13126 D33 0.00426 0.00007 0.00000 0.00160 0.00152 0.00579 D34 0.01128 0.00020 0.00000 -0.02002 -0.02015 -0.00887 D35 -3.11249 -0.00009 0.00000 -0.01635 -0.01631 -3.12881 D36 3.11554 0.00051 0.00000 -0.01401 -0.01427 3.10127 D37 -0.00824 0.00022 0.00000 -0.01033 -0.01043 -0.01867 D38 -0.00069 0.00006 0.00000 0.00815 0.00828 0.00759 D39 3.13616 0.00019 0.00000 0.01727 0.01736 -3.12967 D40 3.12390 0.00034 0.00000 0.00466 0.00465 3.12855 D41 -0.02242 0.00047 0.00000 0.01378 0.01372 -0.00870 D42 -2.21946 0.00023 0.00000 0.20243 0.20243 -2.01703 Item Value Threshold Converged? Maximum Force 0.004507 0.000450 NO RMS Force 0.000860 0.000300 NO Maximum Displacement 0.611086 0.001800 NO RMS Displacement 0.112956 0.001200 NO Predicted change in Energy=-1.738212D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.812462 0.016085 -0.469332 2 6 0 -0.607214 0.486569 -0.834886 3 6 0 -0.418454 1.867726 -1.360869 4 6 0 -1.401040 2.784258 -1.344672 5 1 0 0.438930 -1.371868 -0.347354 6 6 0 0.584816 -0.378679 -0.771580 7 6 0 0.929343 2.226772 -1.837482 8 6 0 1.960317 1.363037 -1.780874 9 6 0 1.784998 0.023936 -1.228533 10 1 0 1.055352 3.241786 -2.213153 11 1 0 2.958466 1.632652 -2.122275 12 1 0 2.660390 -0.622490 -1.200652 13 16 0 -4.342895 1.777651 -3.248470 14 8 0 -4.205426 1.837432 -1.841897 15 8 0 -4.879274 2.658843 -4.213251 16 1 0 -1.972674 -0.983225 -0.096402 17 1 0 -2.723899 0.604001 -0.527734 18 1 0 -2.375395 2.610193 -0.898596 19 1 0 -1.295064 3.776438 -1.754214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344473 0.000000 3 C 2.483278 1.489927 0.000000 4 C 2.932281 2.483831 1.343789 0.000000 5 H 2.647652 2.187669 3.501041 4.653335 0.000000 6 C 2.448292 1.474313 2.529851 3.778390 1.089805 7 C 3.778421 2.528738 1.473985 2.446290 3.925710 8 C 4.215245 2.873205 2.467725 3.675440 3.442282 9 C 3.676706 2.468131 2.876156 4.217073 2.129940 10 H 4.655149 3.500709 2.187814 2.645269 5.014677 11 H 5.301628 3.960423 3.469666 4.575604 4.304131 12 H 4.577009 3.470020 3.963095 5.303008 2.494909 13 S 4.150881 4.631155 4.355731 3.645849 6.418863 14 O 3.305679 3.973164 3.817521 3.001382 5.839804 15 O 5.514203 5.863669 5.353584 4.510275 7.712010 16 H 1.078594 2.137787 3.484594 4.009847 2.455577 17 H 1.086174 2.142075 2.757933 2.677848 3.733643 18 H 2.688970 2.764110 2.143496 1.085657 4.907251 19 H 4.007353 3.484471 2.136902 1.078599 5.611689 6 7 8 9 10 6 C 0.000000 7 C 2.836058 0.000000 8 C 2.438085 1.346161 0.000000 9 C 1.345861 2.440379 1.459113 0.000000 10 H 3.925214 1.089615 2.129677 3.443315 0.000000 11 H 3.391761 2.133407 1.088828 2.182606 2.493875 12 H 2.133438 3.394167 2.183822 1.088556 4.305105 13 S 5.921747 5.476230 6.485078 6.686310 5.688290 14 O 5.385457 5.149511 6.184268 6.288892 5.457639 15 O 7.136380 6.290548 7.373980 7.762976 6.289674 16 H 2.713318 4.664455 4.879633 4.051690 5.612512 17 H 3.460161 4.206543 4.907992 4.599755 4.907269 18 H 4.208604 3.456851 4.596979 4.909833 3.727867 19 H 4.665246 2.712266 4.052496 4.883072 2.453759 11 12 13 14 15 11 H 0.000000 12 H 2.454364 0.000000 13 S 7.389128 7.681161 0.000000 14 O 7.172300 7.321328 1.414539 0.000000 15 O 8.176516 8.757250 1.412446 2.598482 0.000000 16 H 5.938275 4.776482 4.814138 3.998505 6.217832 17 H 5.990823 5.563063 3.376538 2.333088 4.738254 18 H 5.559051 5.991712 3.175861 2.199088 4.154360 19 H 4.777426 5.941600 3.939191 3.498233 4.488033 16 17 18 19 16 H 0.000000 17 H 1.808224 0.000000 18 H 3.703830 2.069735 0.000000 19 H 5.085458 3.689198 1.805360 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 0.549995 -1.896567 0.380516 2 6 0 1.430419 -0.897768 0.193798 3 6 0 1.116513 0.515583 0.545626 4 6 0 0.008989 0.858932 1.224796 5 1 0 2.975383 -2.206080 -0.635238 6 6 0 2.744121 -1.162953 -0.420580 7 6 0 2.117565 1.535804 0.185523 8 6 0 3.280888 1.215292 -0.411220 9 6 0 3.605980 -0.173368 -0.719352 10 1 0 1.878715 2.564311 0.454564 11 1 0 4.025126 1.967960 -0.666460 12 1 0 4.567248 -0.367411 -1.191865 13 16 0 -3.075351 -0.068936 -0.483456 14 8 0 -2.508739 -0.674970 0.662229 15 8 0 -4.081805 0.903529 -0.674150 16 1 0 0.752949 -2.924136 0.123073 17 1 0 -0.440774 -1.746400 0.799561 18 1 0 -0.701566 0.137441 1.616221 19 1 0 -0.253942 1.879088 1.456152 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0804465 0.4022385 0.3685437 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 314.9976424285 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 -0.016134 0.001306 -0.000377 Ang= -1.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142907811114E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 0.9996 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 0.001803390 0.000257251 -0.000916371 2 6 -0.001133144 0.000142916 -0.001812447 3 6 0.000851313 0.000394631 0.005114248 4 6 0.002440241 0.000341097 0.000053091 5 1 0.000044254 0.000104884 0.000248465 6 6 -0.002094003 0.000217887 -0.000012445 7 6 -0.001851589 -0.000643901 -0.001417833 8 6 0.001112251 -0.000546177 0.000829760 9 6 0.000718563 0.000664824 -0.000874145 10 1 -0.000239541 -0.000244540 -0.000957163 11 1 -0.000086453 0.000027091 -0.000155672 12 1 0.000051502 0.000110911 0.000229305 13 16 -0.002904641 0.004604742 0.000857417 14 8 -0.000200310 -0.002212697 -0.002356055 15 8 0.001717415 -0.003134132 0.000884285 16 1 -0.000148970 0.000236088 0.000331633 17 1 0.000124981 -0.000206927 0.000495330 18 1 -0.000500831 -0.000613692 -0.001661485 19 1 0.000295571 0.000499744 0.001120083 ------------------------------------------------------------------- Cartesian Forces: Max 0.005114248 RMS 0.001433840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004797454 RMS 0.000891018 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.50630 0.00083 0.00358 0.01061 0.01239 Eigenvalues --- 0.01592 0.01877 0.02187 0.02276 0.02424 Eigenvalues --- 0.02735 0.02909 0.03180 0.03923 0.06000 Eigenvalues --- 0.07141 0.08759 0.09249 0.10435 0.10632 Eigenvalues --- 0.10742 0.10947 0.11034 0.11331 0.11449 Eigenvalues --- 0.12662 0.15130 0.15209 0.15906 0.19699 Eigenvalues --- 0.22461 0.25422 0.26324 0.26460 0.26559 Eigenvalues --- 0.27281 0.27543 0.27693 0.28110 0.28426 Eigenvalues --- 0.40441 0.41631 0.42959 0.45598 0.53211 Eigenvalues --- 0.62527 0.63402 0.65734 0.68933 0.72899 Eigenvalues --- 1.65662 Eigenvectors required to have negative eigenvalues: R8 R19 A28 A29 R1 1 -0.46650 0.38702 -0.35997 -0.35114 0.23892 D15 D17 D16 D18 D28 1 0.23246 0.23194 0.18350 0.18297 -0.13574 RFO step: Lambda0=8.087374749D-05 Lambda=-4.75709837D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09433529 RMS(Int)= 0.00297309 Iteration 2 RMS(Cart)= 0.00462450 RMS(Int)= 0.00130676 Iteration 3 RMS(Cart)= 0.00002151 RMS(Int)= 0.00130674 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00130674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54069 -0.00172 0.00000 -0.00109 -0.00109 2.53960 R2 2.03825 -0.00008 0.00000 0.00096 0.00096 2.03920 R3 2.05257 -0.00024 0.00000 -0.00212 -0.00212 2.05045 R4 2.81555 -0.00157 0.00000 -0.00330 -0.00287 2.81269 R5 2.78605 -0.00114 0.00000 -0.00119 -0.00135 2.78470 R6 2.53939 -0.00149 0.00000 -0.00509 -0.00509 2.53431 R7 2.78543 -0.00077 0.00000 -0.00004 0.00040 2.78583 R8 7.21407 0.00146 0.00000 -0.16422 -0.16422 7.04985 R9 2.05159 -0.00013 0.00000 0.00056 0.00056 2.05215 R10 2.03826 0.00006 0.00000 0.00055 0.00055 2.03881 R11 2.05943 0.00000 0.00000 -0.00059 -0.00059 2.05884 R12 2.54331 0.00110 0.00000 0.00318 0.00270 2.54601 R13 2.54388 0.00058 0.00000 0.00353 0.00362 2.54749 R14 2.05907 0.00007 0.00000 -0.00035 -0.00035 2.05872 R15 2.75732 -0.00060 0.00000 -0.00161 -0.00198 2.75534 R16 2.05759 -0.00002 0.00000 -0.00108 -0.00108 2.05651 R17 2.05707 -0.00002 0.00000 0.00094 0.00094 2.05801 R18 2.67309 -0.00168 0.00000 -0.01012 -0.01012 2.66297 R19 2.66914 -0.00321 0.00000 -0.00527 -0.00527 2.66387 A1 2.15482 0.00012 0.00000 0.00013 0.00012 2.15494 A2 2.15101 0.00022 0.00000 0.00634 0.00633 2.15734 A3 1.97734 -0.00034 0.00000 -0.00642 -0.00643 1.97091 A4 2.13406 0.00070 0.00000 0.01059 0.01024 2.14430 A5 2.10338 -0.00058 0.00000 -0.00206 -0.00249 2.10089 A6 2.04515 -0.00011 0.00000 -0.00880 -0.00806 2.03709 A7 2.13574 0.00086 0.00000 0.00126 -0.00111 2.13462 A8 2.04407 0.00059 0.00000 0.01102 0.00789 2.05196 A9 1.48213 -0.00045 0.00000 0.00643 0.00407 1.48620 A10 2.10176 -0.00141 0.00000 -0.01197 -0.00647 2.09529 A11 0.76926 0.00139 0.00000 0.04236 0.04844 0.81770 A12 2.62249 -0.00079 0.00000 -0.07583 -0.07811 2.54437 A13 2.15537 -0.00008 0.00000 -0.00082 -0.00085 2.15451 A14 2.15434 0.00017 0.00000 0.00318 0.00316 2.15749 A15 1.97325 -0.00008 0.00000 -0.00208 -0.00211 1.97114 A16 2.03011 -0.00008 0.00000 0.00232 0.00252 2.03263 A17 2.13042 0.00013 0.00000 -0.00124 -0.00163 2.12879 A18 2.12254 -0.00005 0.00000 -0.00107 -0.00088 2.12165 A19 2.12988 0.00005 0.00000 -0.00620 -0.00541 2.12446 A20 2.03101 -0.00004 0.00000 0.00544 0.00505 2.03606 A21 2.12190 0.00000 0.00000 0.00050 0.00005 2.12195 A22 2.10918 -0.00058 0.00000 -0.00436 -0.00435 2.10483 A23 2.12942 0.00019 0.00000 0.00080 0.00080 2.13021 A24 2.04440 0.00040 0.00000 0.00349 0.00348 2.04787 A25 2.10624 -0.00010 0.00000 0.00641 0.00583 2.11206 A26 2.13033 0.00006 0.00000 -0.00447 -0.00419 2.12613 A27 2.04661 0.00003 0.00000 -0.00191 -0.00163 2.04498 A28 2.33194 0.00480 0.00000 0.01972 0.01972 2.35166 A29 1.79470 0.00138 0.00000 0.01595 0.01595 1.81064 D1 3.12970 0.00051 0.00000 0.01296 0.01279 -3.14069 D2 0.02633 0.00011 0.00000 0.02167 0.02184 0.04817 D3 -0.00356 -0.00016 0.00000 0.00482 0.00465 0.00109 D4 -3.10694 -0.00055 0.00000 0.01353 0.01370 -3.09324 D5 0.15163 -0.00022 0.00000 0.08061 0.08112 0.23275 D6 -3.05089 0.00030 0.00000 0.08582 0.08702 -2.96387 D7 -0.27518 -0.00084 0.00000 -0.01309 -0.01639 -0.29157 D8 -3.02698 0.00016 0.00000 0.07230 0.07248 -2.95449 D9 0.05369 0.00067 0.00000 0.07750 0.07838 0.13207 D10 2.82940 -0.00046 0.00000 -0.02140 -0.02503 2.80437 D11 -0.07799 0.00000 0.00000 -0.06027 -0.06064 -0.13863 D12 3.04761 0.00022 0.00000 -0.05939 -0.06027 2.98734 D13 3.09993 -0.00040 0.00000 -0.05240 -0.05252 3.04741 D14 -0.05766 -0.00018 0.00000 -0.05152 -0.05215 -0.10980 D15 0.06641 -0.00082 0.00000 0.00167 0.00230 0.06871 D16 -3.09991 -0.00048 0.00000 0.01632 0.01695 -3.08296 D17 -3.01229 -0.00142 0.00000 -0.00450 -0.00424 -3.01653 D18 0.10458 -0.00109 0.00000 0.01015 0.01041 0.11500 D19 0.70092 -0.00090 0.00000 0.12154 0.12065 0.82157 D20 -2.46540 -0.00056 0.00000 0.13619 0.13530 -2.33009 D21 -0.02282 -0.00083 0.00000 -0.06476 -0.06511 -0.08793 D22 -3.13450 -0.00101 0.00000 -0.05516 -0.05511 3.09358 D23 3.05910 -0.00024 0.00000 -0.05919 -0.05917 2.99993 D24 -0.05258 -0.00042 0.00000 -0.04960 -0.04916 -0.10175 D25 -2.36301 0.00076 0.00000 0.06533 0.06304 -2.29998 D26 0.80849 0.00058 0.00000 0.07493 0.07304 0.88153 D27 -1.90570 0.00066 0.00000 0.08828 0.08770 -1.81800 D28 1.76256 0.00030 0.00000 0.18217 0.17973 1.94229 D29 0.53894 -0.00042 0.00000 -0.01199 -0.00898 0.52995 D30 0.02717 -0.00020 0.00000 0.00712 0.00738 0.03456 D31 -3.11897 -0.00016 0.00000 0.01571 0.01601 -3.10296 D32 -3.13126 0.00003 0.00000 0.00807 0.00781 -3.12345 D33 0.00579 0.00007 0.00000 0.01666 0.01644 0.02222 D34 -0.00887 0.00047 0.00000 0.02038 0.01985 0.01098 D35 -3.12881 0.00013 0.00000 0.02390 0.02392 -3.10489 D36 3.10127 0.00066 0.00000 0.01036 0.00943 3.11070 D37 -0.01867 0.00031 0.00000 0.01388 0.01350 -0.00518 D38 0.00759 0.00006 0.00000 0.01025 0.01060 0.01819 D39 -3.12967 0.00002 0.00000 0.00206 0.00237 -3.12730 D40 3.12855 0.00039 0.00000 0.00686 0.00670 3.13525 D41 -0.00870 0.00035 0.00000 -0.00132 -0.00154 -0.01024 D42 -2.01703 0.00019 0.00000 0.07241 0.07241 -1.94463 Item Value Threshold Converged? Maximum Force 0.004797 0.000450 NO RMS Force 0.000891 0.000300 NO Maximum Displacement 0.372829 0.001800 NO RMS Displacement 0.096928 0.001200 NO Predicted change in Energy=-2.150245D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.836799 0.012051 -0.466337 2 6 0 -0.632996 0.498344 -0.813380 3 6 0 -0.436179 1.886665 -1.312574 4 6 0 -1.386153 2.827453 -1.207655 5 1 0 0.431458 -1.348179 -0.316855 6 6 0 0.560715 -0.364434 -0.766890 7 6 0 0.882906 2.228960 -1.874810 8 6 0 1.911934 1.358475 -1.849101 9 6 0 1.746556 0.030735 -1.269702 10 1 0 0.996371 3.234694 -2.277901 11 1 0 2.897086 1.617353 -2.232196 12 1 0 2.618117 -0.622259 -1.265923 13 16 0 -4.243476 1.708246 -3.280748 14 8 0 -4.122471 1.865268 -1.885579 15 8 0 -4.681981 2.531601 -4.337600 16 1 0 -1.990632 -0.992197 -0.102637 17 1 0 -2.755498 0.586683 -0.522253 18 1 0 -2.333741 2.667379 -0.701943 19 1 0 -1.286401 3.824282 -1.608142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343898 0.000000 3 C 2.488380 1.488411 0.000000 4 C 2.946035 2.479404 1.341097 0.000000 5 H 2.649068 2.188436 3.494062 4.640381 0.000000 6 C 2.445434 1.473600 2.521709 3.764666 1.089492 7 C 3.780910 2.533698 1.474198 2.439655 3.927717 8 C 4.216385 2.879100 2.465864 3.666978 3.444643 9 C 3.672353 2.467622 2.865422 4.199922 2.130447 10 H 4.657687 3.505320 2.191172 2.643424 5.016727 11 H 5.301408 3.965691 3.468269 4.567293 4.306070 12 H 4.570336 3.468470 3.952923 5.285649 2.491820 13 S 4.073092 4.537326 4.289644 3.703327 6.323085 14 O 3.266949 3.898015 3.730622 2.978727 5.790113 15 O 5.424931 5.740082 5.252957 4.554840 7.574058 16 H 1.079100 2.137766 3.488283 4.021963 2.457465 17 H 1.085051 2.144194 2.773769 2.714024 3.733975 18 H 2.711684 2.758561 2.140824 1.085952 4.890739 19 H 4.017432 3.481443 2.136492 1.078892 5.601144 6 7 8 9 10 6 C 0.000000 7 C 2.838484 0.000000 8 C 2.442415 1.348075 0.000000 9 C 1.347292 2.438081 1.458062 0.000000 10 H 3.927680 1.089429 2.131273 3.441598 0.000000 11 H 3.396062 2.135114 1.088257 2.183454 2.496117 12 H 2.132700 3.392809 2.182223 1.089053 4.304677 13 S 5.804803 5.341123 6.329378 6.537494 5.549030 14 O 5.306154 5.018584 6.055759 6.179829 5.313359 15 O 6.973009 6.093021 7.144829 7.549332 6.081150 16 H 2.710109 4.666227 4.879121 4.046604 5.614318 17 H 3.458574 4.214791 4.913360 4.597417 4.916378 18 H 4.192134 3.451760 4.588569 4.891121 3.727618 19 H 4.654556 2.705930 4.045691 4.868713 2.450967 11 12 13 14 15 11 H 0.000000 12 H 2.455070 0.000000 13 S 7.217711 7.521451 0.000000 14 O 7.032481 7.211608 1.409183 0.000000 15 O 7.919018 8.524874 1.409659 2.601819 0.000000 16 H 5.935871 4.767668 4.740051 3.986066 6.131511 17 H 5.994822 5.557906 3.328855 2.315610 4.695840 18 H 5.550296 5.971657 3.349217 2.289963 4.330205 19 H 4.770906 5.927403 4.002437 3.458034 4.544329 16 17 18 19 16 H 0.000000 17 H 1.803874 0.000000 18 H 3.724163 2.130601 0.000000 19 H 5.095189 3.717451 1.804589 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 0.518819 -1.924905 0.347739 2 6 0 1.394200 -0.916171 0.198658 3 6 0 1.096039 0.480460 0.618050 4 6 0 0.052708 0.785697 1.403437 5 1 0 2.947207 -2.184215 -0.678542 6 6 0 2.694112 -1.148280 -0.455443 7 6 0 2.036391 1.534791 0.196879 8 6 0 3.180400 1.245236 -0.454816 9 6 0 3.520851 -0.134920 -0.779174 10 1 0 1.779782 2.557114 0.472314 11 1 0 3.894391 2.015961 -0.738547 12 1 0 4.464922 -0.306315 -1.294334 13 16 0 -3.010084 -0.072893 -0.493074 14 8 0 -2.463821 -0.633661 0.678648 15 8 0 -3.951344 0.941380 -0.762180 16 1 0 0.724890 -2.940864 0.048039 17 1 0 -0.468464 -1.804154 0.781359 18 1 0 -0.607611 0.040915 1.837683 19 1 0 -0.213576 1.794658 1.677479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9729764 0.4179871 0.3853316 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 316.0130846202 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.010494 -0.000339 0.000134 Ang= -1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.144176529318E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9996 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 0.001251101 0.000525315 -0.000018883 2 6 0.000188932 -0.000443302 -0.001669579 3 6 0.001896772 -0.000428615 0.002842866 4 6 -0.001458647 0.002204851 0.000429635 5 1 -0.000060131 -0.000051845 -0.000037055 6 6 0.000212749 0.000610441 -0.000128421 7 6 0.000453003 -0.002640135 -0.000299121 8 6 -0.001137057 0.001212881 0.000818719 9 6 0.000087412 -0.001117327 -0.000423238 10 1 -0.000507973 -0.000340225 -0.000685165 11 1 -0.000136900 -0.000197931 -0.000578863 12 1 0.000133834 0.000315426 0.000588178 13 16 -0.001705855 0.002963979 -0.002211664 14 8 -0.000111190 -0.001606695 0.001951520 15 8 0.000761541 -0.001814948 0.000021760 16 1 0.000113820 0.000180917 -0.000152275 17 1 0.000279475 0.000510558 0.000239107 18 1 -0.000782382 -0.000486270 -0.002105205 19 1 0.000521498 0.000602925 0.001417687 ------------------------------------------------------------------- Cartesian Forces: Max 0.002963979 RMS 0.001134996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003899267 RMS 0.000809552 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.50783 0.00107 0.00234 0.01077 0.01237 Eigenvalues --- 0.01620 0.01878 0.02180 0.02277 0.02455 Eigenvalues --- 0.02735 0.02899 0.03186 0.03932 0.06028 Eigenvalues --- 0.07188 0.08766 0.09493 0.10463 0.10661 Eigenvalues --- 0.10764 0.10950 0.11068 0.11333 0.11451 Eigenvalues --- 0.13220 0.15157 0.15431 0.16060 0.19708 Eigenvalues --- 0.22492 0.25419 0.26324 0.26459 0.26559 Eigenvalues --- 0.27279 0.27545 0.27698 0.28111 0.28418 Eigenvalues --- 0.40479 0.41673 0.42969 0.45640 0.53212 Eigenvalues --- 0.62610 0.63421 0.65780 0.68987 0.72900 Eigenvalues --- 1.66037 Eigenvectors required to have negative eigenvalues: R8 R19 A28 A29 R1 1 -0.45318 0.38813 -0.36230 -0.35741 0.23943 D17 D15 D18 D16 A12 1 0.23037 0.22944 0.18129 0.18036 0.13288 RFO step: Lambda0=3.421087324D-05 Lambda=-2.79612865D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03103270 RMS(Int)= 0.00053808 Iteration 2 RMS(Cart)= 0.00065039 RMS(Int)= 0.00005243 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00005243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53960 -0.00190 0.00000 -0.00150 -0.00150 2.53810 R2 2.03920 -0.00024 0.00000 -0.00106 -0.00106 2.03814 R3 2.05045 0.00002 0.00000 0.00067 0.00067 2.05112 R4 2.81269 -0.00138 0.00000 0.00111 0.00107 2.81376 R5 2.78470 -0.00010 0.00000 0.00253 0.00253 2.78723 R6 2.53431 0.00283 0.00000 0.00423 0.00423 2.53853 R7 2.78583 -0.00082 0.00000 0.00026 0.00023 2.78606 R8 7.04985 0.00108 0.00000 -0.07626 -0.07626 6.97359 R9 2.05215 -0.00023 0.00000 -0.00119 -0.00119 2.05096 R10 2.03881 0.00008 0.00000 0.00002 0.00002 2.03883 R11 2.05884 0.00004 0.00000 0.00020 0.00020 2.05904 R12 2.54601 -0.00061 0.00000 -0.00120 -0.00116 2.54485 R13 2.54749 -0.00107 0.00000 -0.00242 -0.00242 2.54508 R14 2.05872 -0.00011 0.00000 0.00084 0.00084 2.05956 R15 2.75534 0.00003 0.00000 0.00135 0.00138 2.75672 R16 2.05651 0.00003 0.00000 0.00043 0.00043 2.05694 R17 2.05801 -0.00008 0.00000 -0.00071 -0.00071 2.05730 R18 2.66297 0.00212 0.00000 0.01037 0.01037 2.67334 R19 2.66387 -0.00131 0.00000 0.00072 0.00072 2.66459 A1 2.15494 0.00019 0.00000 0.00085 0.00081 2.15575 A2 2.15734 -0.00057 0.00000 -0.00472 -0.00475 2.15258 A3 1.97091 0.00038 0.00000 0.00387 0.00383 1.97474 A4 2.14430 -0.00127 0.00000 -0.00524 -0.00517 2.13913 A5 2.10089 0.00044 0.00000 0.00122 0.00129 2.10218 A6 2.03709 0.00084 0.00000 0.00430 0.00414 2.04123 A7 2.13462 0.00075 0.00000 0.00263 0.00268 2.13730 A8 2.05196 -0.00098 0.00000 -0.01021 -0.01038 2.04158 A9 1.48620 0.00058 0.00000 -0.00682 -0.00680 1.47940 A10 2.09529 0.00026 0.00000 0.00806 0.00813 2.10342 A11 0.81770 0.00015 0.00000 0.00973 0.00970 0.82741 A12 2.54437 -0.00021 0.00000 0.00079 0.00058 2.54496 A13 2.15451 0.00019 0.00000 0.00088 0.00088 2.15540 A14 2.15749 0.00006 0.00000 -0.00086 -0.00086 2.15664 A15 1.97114 -0.00024 0.00000 0.00001 0.00001 1.97115 A16 2.03263 -0.00002 0.00000 -0.00215 -0.00212 2.03051 A17 2.12879 -0.00003 0.00000 -0.00002 -0.00010 2.12870 A18 2.12165 0.00006 0.00000 0.00215 0.00219 2.12384 A19 2.12446 0.00070 0.00000 0.00517 0.00503 2.12949 A20 2.03606 -0.00062 0.00000 -0.00598 -0.00592 2.03014 A21 2.12195 -0.00007 0.00000 0.00102 0.00108 2.12303 A22 2.10483 0.00030 0.00000 0.00159 0.00151 2.10634 A23 2.13021 -0.00017 0.00000 -0.00124 -0.00123 2.12898 A24 2.04787 -0.00012 0.00000 -0.00010 -0.00009 2.04779 A25 2.11206 -0.00088 0.00000 -0.00450 -0.00454 2.10753 A26 2.12613 0.00048 0.00000 0.00338 0.00339 2.12953 A27 2.04498 0.00040 0.00000 0.00113 0.00115 2.04613 A28 2.35166 0.00390 0.00000 -0.00031 -0.00031 2.35136 A29 1.81064 0.00051 0.00000 0.01932 0.01932 1.82996 D1 -3.14069 0.00017 0.00000 -0.01222 -0.01222 3.13027 D2 0.04817 -0.00029 0.00000 -0.01979 -0.01979 0.02838 D3 0.00109 -0.00013 0.00000 0.00437 0.00437 0.00545 D4 -3.09324 -0.00059 0.00000 -0.00321 -0.00320 -3.09644 D5 0.23275 -0.00045 0.00000 0.01870 0.01871 0.25147 D6 -2.96387 -0.00001 0.00000 0.02903 0.02893 -2.93494 D7 -0.29157 -0.00056 0.00000 0.01481 0.01489 -0.27667 D8 -2.95449 -0.00001 0.00000 0.02595 0.02597 -2.92852 D9 0.13207 0.00043 0.00000 0.03628 0.03619 0.16826 D10 2.80437 -0.00013 0.00000 0.02206 0.02215 2.82653 D11 -0.13863 0.00011 0.00000 -0.00685 -0.00685 -0.14548 D12 2.98734 0.00020 0.00000 -0.00857 -0.00857 2.97877 D13 3.04741 -0.00026 0.00000 -0.01373 -0.01377 3.03364 D14 -0.10980 -0.00017 0.00000 -0.01544 -0.01549 -0.12529 D15 0.06871 -0.00120 0.00000 -0.01144 -0.01143 0.05728 D16 -3.08296 -0.00082 0.00000 -0.00624 -0.00623 -3.08919 D17 -3.01653 -0.00161 0.00000 -0.02146 -0.02143 -3.03796 D18 0.11500 -0.00123 0.00000 -0.01626 -0.01624 0.09876 D19 0.82157 -0.00109 0.00000 -0.01422 -0.01426 0.80731 D20 -2.33009 -0.00071 0.00000 -0.00903 -0.00907 -2.33916 D21 -0.08793 -0.00048 0.00000 -0.03588 -0.03582 -0.12375 D22 3.09358 -0.00081 0.00000 -0.04178 -0.04170 3.05188 D23 2.99993 -0.00004 0.00000 -0.02596 -0.02597 2.97396 D24 -0.10175 -0.00036 0.00000 -0.03186 -0.03185 -0.13360 D25 -2.29998 0.00064 0.00000 0.00247 0.00250 -2.29748 D26 0.88153 0.00031 0.00000 -0.00343 -0.00339 0.87815 D27 -1.81800 0.00052 0.00000 -0.03361 -0.03357 -1.85157 D28 1.94229 0.00023 0.00000 -0.03650 -0.03650 1.90579 D29 0.52995 -0.00080 0.00000 -0.06873 -0.06877 0.46119 D30 0.03456 -0.00018 0.00000 -0.00957 -0.00960 0.02496 D31 -3.10296 -0.00026 0.00000 -0.01091 -0.01090 -3.11386 D32 -3.12345 -0.00009 0.00000 -0.01141 -0.01145 -3.13490 D33 0.02222 -0.00017 0.00000 -0.01275 -0.01275 0.00947 D34 0.01098 0.00024 0.00000 0.01227 0.01234 0.02332 D35 -3.10489 -0.00018 0.00000 0.00015 0.00019 -3.10470 D36 3.11070 0.00058 0.00000 0.01831 0.01838 3.12908 D37 -0.00518 0.00015 0.00000 0.00619 0.00623 0.00106 D38 0.01819 0.00011 0.00000 0.01167 0.01169 0.02988 D39 -3.12730 0.00019 0.00000 0.01295 0.01294 -3.11436 D40 3.13525 0.00052 0.00000 0.02321 0.02328 -3.12466 D41 -0.01024 0.00059 0.00000 0.02450 0.02452 0.01428 D42 -1.94463 0.00016 0.00000 -0.02949 -0.02949 -1.97412 Item Value Threshold Converged? Maximum Force 0.003899 0.000450 NO RMS Force 0.000810 0.000300 NO Maximum Displacement 0.105428 0.001800 NO RMS Displacement 0.031144 0.001200 NO Predicted change in Energy=-1.266987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.838425 0.006828 -0.494332 2 6 0 -0.631312 0.496279 -0.821810 3 6 0 -0.437791 1.887391 -1.316187 4 6 0 -1.387940 2.830540 -1.205599 5 1 0 0.434768 -1.339077 -0.289154 6 6 0 0.567327 -0.360099 -0.748776 7 6 0 0.879570 2.215616 -1.891034 8 6 0 1.913514 1.353836 -1.844618 9 6 0 1.756954 0.035112 -1.240849 10 1 0 0.982233 3.208771 -2.327983 11 1 0 2.895275 1.609501 -2.239057 12 1 0 2.636062 -0.606328 -1.210133 13 16 0 -4.235580 1.726708 -3.277341 14 8 0 -4.085147 1.835718 -1.874919 15 8 0 -4.734173 2.571305 -4.290390 16 1 0 -1.997525 -1.000910 -0.144478 17 1 0 -2.755752 0.582115 -0.569601 18 1 0 -2.338245 2.667835 -0.707232 19 1 0 -1.284997 3.829977 -1.598735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343103 0.000000 3 C 2.484701 1.488977 0.000000 4 C 2.946555 2.483658 1.343333 0.000000 5 H 2.649710 2.188328 3.496606 4.641965 0.000000 6 C 2.446838 1.474941 2.526545 3.769872 1.089597 7 C 3.770546 2.526287 1.474320 2.447357 3.924247 8 C 4.208890 2.873618 2.468310 3.672683 3.443536 9 C 3.672171 2.468214 2.872894 4.207852 2.131266 10 H 4.644441 3.497099 2.187749 2.649628 5.013928 11 H 5.293443 3.960387 3.469616 4.572188 4.307009 12 H 4.572676 3.470197 3.959603 5.291944 2.496161 13 S 4.055795 4.531483 4.277282 3.690475 6.335649 14 O 3.209146 3.851249 3.690266 2.951709 5.746617 15 O 5.419590 5.759362 5.269964 4.558554 7.617015 16 H 1.078539 2.137028 3.485392 4.022136 2.459947 17 H 1.085407 2.141080 2.762984 2.707548 3.734842 18 H 2.715898 2.764490 2.142812 1.085321 4.890780 19 H 4.017768 3.484891 2.138044 1.078902 5.602831 6 7 8 9 10 6 C 0.000000 7 C 2.834882 0.000000 8 C 2.439398 1.346796 0.000000 9 C 1.346677 2.438676 1.458794 0.000000 10 H 3.924650 1.089872 2.131130 3.442988 0.000000 11 H 3.394054 2.133439 1.088485 2.184238 2.495056 12 H 2.133810 3.392972 2.183320 1.088678 4.305778 13 S 5.815180 5.322184 6.324799 6.551279 5.506665 14 O 5.266434 4.979257 6.018062 6.146086 5.269619 15 O 7.017269 6.115352 7.187195 7.607017 6.077392 16 H 2.711878 4.655553 4.871502 4.046169 5.600721 17 H 3.458717 4.198819 4.901354 4.595030 4.895280 18 H 4.196719 3.458355 4.593223 4.897615 3.734303 19 H 4.659428 2.716054 4.052432 4.876735 2.461307 11 12 13 14 15 11 H 0.000000 12 H 2.456780 0.000000 13 S 7.207001 7.545586 0.000000 14 O 6.993573 7.181935 1.414673 0.000000 15 O 7.958738 8.596842 1.410038 2.607072 0.000000 16 H 5.927984 4.770896 4.718434 3.924162 6.118705 17 H 5.981364 5.558268 3.291176 2.245589 4.659968 18 H 5.554844 5.976352 3.330324 2.259996 4.311474 19 H 4.776526 5.933508 3.993419 3.448796 4.552590 16 17 18 19 16 H 0.000000 17 H 1.805991 0.000000 18 H 3.727260 2.131545 0.000000 19 H 5.095099 3.710909 1.804074 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 0.509998 -1.911049 0.336647 2 6 0 1.392779 -0.908381 0.197792 3 6 0 1.088533 0.489957 0.609058 4 6 0 0.043296 0.799327 1.394114 5 1 0 2.962148 -2.190838 -0.627532 6 6 0 2.707208 -1.150861 -0.425850 7 6 0 2.025567 1.537124 0.162930 8 6 0 3.181706 1.241678 -0.461503 9 6 0 3.540078 -0.142993 -0.748447 10 1 0 1.747695 2.565055 0.395235 11 1 0 3.888929 2.013173 -0.760553 12 1 0 4.499463 -0.319400 -1.231853 13 16 0 -3.005877 -0.068196 -0.495213 14 8 0 -2.422088 -0.646426 0.656368 15 8 0 -3.993269 0.912767 -0.720996 16 1 0 0.710327 -2.926947 0.034875 17 1 0 -0.484303 -1.777236 0.750856 18 1 0 -0.621328 0.058058 1.826219 19 1 0 -0.221030 1.809734 1.664740 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0065658 0.4180039 0.3846960 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 316.2440163977 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002803 -0.000095 -0.001096 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.145192287342E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9996 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 0.000816499 -0.000264659 -0.000943325 2 6 0.000695829 0.000102081 -0.000909722 3 6 0.000680785 -0.000231348 0.002498963 4 6 0.001631720 0.000102039 -0.000452596 5 1 0.000083740 0.000077621 0.000070814 6 6 -0.001095292 0.000696288 -0.000171522 7 6 -0.001265433 -0.000021554 -0.000335020 8 6 -0.000148253 0.000010137 0.000278623 9 6 0.000253962 -0.000080010 -0.000250702 10 1 -0.000037546 -0.000270966 -0.000313804 11 1 -0.000094094 -0.000238268 -0.000368316 12 1 0.000030508 0.000180981 0.000373152 13 16 -0.001402539 0.003298414 0.002673027 14 8 -0.001130484 -0.001727494 -0.003725466 15 8 0.000989711 -0.001932049 0.000483531 16 1 -0.000004471 0.000180775 0.000462837 17 1 -0.000040942 0.000281410 0.000705497 18 1 -0.000563587 -0.000546311 -0.001407873 19 1 0.000599887 0.000382914 0.001331904 ------------------------------------------------------------------- Cartesian Forces: Max 0.003725466 RMS 0.001072778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003260261 RMS 0.000707415 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.50639 0.00079 0.00206 0.01057 0.01250 Eigenvalues --- 0.01598 0.01872 0.02138 0.02273 0.02471 Eigenvalues --- 0.02735 0.02916 0.03222 0.03931 0.06037 Eigenvalues --- 0.07192 0.08769 0.09521 0.10471 0.10652 Eigenvalues --- 0.10760 0.10951 0.11067 0.11333 0.11454 Eigenvalues --- 0.13244 0.15155 0.15437 0.16065 0.19687 Eigenvalues --- 0.22450 0.25420 0.26320 0.26459 0.26559 Eigenvalues --- 0.27281 0.27543 0.27696 0.28111 0.28418 Eigenvalues --- 0.40480 0.41678 0.42982 0.45626 0.53282 Eigenvalues --- 0.62588 0.63411 0.65792 0.69033 0.72919 Eigenvalues --- 1.65983 Eigenvectors required to have negative eigenvalues: R8 R19 A29 A28 R1 1 -0.42453 0.38852 -0.36444 -0.36234 0.24004 D17 D15 D18 D16 A12 1 0.23688 0.23284 0.18566 0.18162 0.13652 RFO step: Lambda0=4.290632391D-05 Lambda=-1.02986603D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01967960 RMS(Int)= 0.00012869 Iteration 2 RMS(Cart)= 0.00019916 RMS(Int)= 0.00003737 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53810 -0.00071 0.00000 0.00137 0.00137 2.53947 R2 2.03814 -0.00002 0.00000 0.00065 0.00065 2.03879 R3 2.05112 0.00013 0.00000 -0.00039 -0.00039 2.05073 R4 2.81376 -0.00108 0.00000 -0.00258 -0.00256 2.81120 R5 2.78723 -0.00107 0.00000 -0.00106 -0.00106 2.78617 R6 2.53853 -0.00127 0.00000 -0.00254 -0.00254 2.53599 R7 2.78606 -0.00092 0.00000 -0.00068 -0.00066 2.78540 R8 6.97359 0.00162 0.00000 -0.03894 -0.03894 6.93465 R9 2.05096 -0.00007 0.00000 0.00031 0.00031 2.05127 R10 2.03883 -0.00007 0.00000 0.00020 0.00020 2.03903 R11 2.05904 -0.00005 0.00000 -0.00006 -0.00006 2.05898 R12 2.54485 -0.00006 0.00000 0.00040 0.00038 2.54524 R13 2.54508 -0.00009 0.00000 0.00053 0.00053 2.54560 R14 2.05956 -0.00012 0.00000 -0.00030 -0.00030 2.05926 R15 2.75672 -0.00034 0.00000 0.00010 0.00008 2.75680 R16 2.05694 -0.00001 0.00000 -0.00022 -0.00022 2.05672 R17 2.05730 -0.00007 0.00000 -0.00023 -0.00023 2.05707 R18 2.67334 -0.00319 0.00000 -0.00669 -0.00669 2.66666 R19 2.66459 -0.00185 0.00000 0.00121 0.00121 2.66580 A1 2.15575 0.00008 0.00000 -0.00013 -0.00014 2.15561 A2 2.15258 0.00001 0.00000 0.00233 0.00231 2.15490 A3 1.97474 -0.00007 0.00000 -0.00206 -0.00208 1.97266 A4 2.13913 0.00016 0.00000 0.00188 0.00187 2.14100 A5 2.10218 -0.00026 0.00000 -0.00137 -0.00138 2.10080 A6 2.04123 0.00012 0.00000 -0.00066 -0.00066 2.04058 A7 2.13730 0.00081 0.00000 0.00492 0.00487 2.14217 A8 2.04158 0.00013 0.00000 -0.00006 -0.00019 2.04140 A9 1.47940 0.00026 0.00000 0.00298 0.00286 1.48226 A10 2.10342 -0.00093 0.00000 -0.00447 -0.00434 2.09909 A11 0.82741 0.00080 0.00000 0.00777 0.00790 0.83530 A12 2.54496 -0.00088 0.00000 -0.01760 -0.01765 2.52731 A13 2.15540 -0.00010 0.00000 -0.00099 -0.00099 2.15440 A14 2.15664 0.00004 0.00000 0.00098 0.00098 2.15762 A15 1.97115 0.00005 0.00000 -0.00001 -0.00002 1.97113 A16 2.03051 -0.00001 0.00000 0.00066 0.00068 2.03119 A17 2.12870 0.00014 0.00000 -0.00029 -0.00034 2.12836 A18 2.12384 -0.00012 0.00000 -0.00037 -0.00035 2.12349 A19 2.12949 -0.00002 0.00000 -0.00046 -0.00046 2.12903 A20 2.03014 0.00010 0.00000 0.00187 0.00187 2.03202 A21 2.12303 -0.00008 0.00000 -0.00142 -0.00142 2.12162 A22 2.10634 -0.00010 0.00000 -0.00103 -0.00107 2.10527 A23 2.12898 0.00013 0.00000 0.00163 0.00165 2.13063 A24 2.04779 -0.00003 0.00000 -0.00059 -0.00057 2.04722 A25 2.10753 -0.00031 0.00000 -0.00014 -0.00020 2.10733 A26 2.12953 0.00013 0.00000 -0.00012 -0.00009 2.12944 A27 2.04613 0.00018 0.00000 0.00025 0.00028 2.04641 A28 2.35136 0.00326 0.00000 0.00170 0.00170 2.35306 A29 1.82996 0.00057 0.00000 0.00088 0.00088 1.83084 D1 3.13027 0.00063 0.00000 -0.00449 -0.00449 3.12578 D2 0.02838 0.00021 0.00000 0.00041 0.00042 0.02879 D3 0.00545 -0.00043 0.00000 -0.01563 -0.01564 -0.01019 D4 -3.09644 -0.00085 0.00000 -0.01074 -0.01073 -3.10717 D5 0.25147 -0.00021 0.00000 0.01418 0.01418 0.26565 D6 -2.93494 -0.00008 0.00000 0.02398 0.02402 -2.91092 D7 -0.27667 -0.00094 0.00000 0.00270 0.00261 -0.27406 D8 -2.92852 0.00019 0.00000 0.00943 0.00941 -2.91911 D9 0.16826 0.00033 0.00000 0.01923 0.01925 0.18751 D10 2.82653 -0.00054 0.00000 -0.00205 -0.00216 2.82437 D11 -0.14548 0.00011 0.00000 -0.01152 -0.01153 -0.15702 D12 2.97877 0.00022 0.00000 -0.01197 -0.01200 2.96677 D13 3.03364 -0.00029 0.00000 -0.00695 -0.00696 3.02668 D14 -0.12529 -0.00018 0.00000 -0.00739 -0.00742 -0.13271 D15 0.05728 -0.00103 0.00000 0.00493 0.00494 0.06222 D16 -3.08919 -0.00097 0.00000 -0.00012 -0.00011 -3.08930 D17 -3.03796 -0.00120 0.00000 -0.00533 -0.00532 -3.04328 D18 0.09876 -0.00113 0.00000 -0.01038 -0.01037 0.08839 D19 0.80731 -0.00052 0.00000 0.01686 0.01685 0.82415 D20 -2.33916 -0.00046 0.00000 0.01181 0.01180 -2.32736 D21 -0.12375 -0.00021 0.00000 -0.01198 -0.01198 -0.13572 D22 3.05188 -0.00041 0.00000 -0.01178 -0.01176 3.04012 D23 2.97396 -0.00003 0.00000 -0.00213 -0.00215 2.97181 D24 -0.13360 -0.00023 0.00000 -0.00193 -0.00194 -0.13553 D25 -2.29748 0.00034 0.00000 0.00967 0.00960 -2.28788 D26 0.87815 0.00014 0.00000 0.00987 0.00982 0.88796 D27 -1.85157 0.00010 0.00000 0.00826 0.00825 -1.84332 D28 1.90579 0.00010 0.00000 0.01492 0.01485 1.92063 D29 0.46119 -0.00022 0.00000 -0.00774 -0.00766 0.45353 D30 0.02496 -0.00008 0.00000 -0.01251 -0.01251 0.01245 D31 -3.11386 -0.00013 0.00000 -0.01128 -0.01127 -3.12513 D32 -3.13490 0.00004 0.00000 -0.01297 -0.01298 3.13531 D33 0.00947 -0.00001 0.00000 -0.01174 -0.01175 -0.00228 D34 0.02332 -0.00005 0.00000 -0.00780 -0.00782 0.01551 D35 -3.10470 -0.00017 0.00000 -0.00791 -0.00791 -3.11261 D36 3.12908 0.00016 0.00000 -0.00795 -0.00798 3.12111 D37 0.00106 0.00004 0.00000 -0.00805 -0.00807 -0.00701 D38 0.02988 0.00019 0.00000 0.02069 0.02070 0.05059 D39 -3.11436 0.00024 0.00000 0.01952 0.01952 -3.09483 D40 -3.12466 0.00031 0.00000 0.02081 0.02081 -3.10385 D41 0.01428 0.00036 0.00000 0.01964 0.01963 0.03391 D42 -1.97412 0.00018 0.00000 0.02635 0.02635 -1.94777 Item Value Threshold Converged? Maximum Force 0.003260 0.000450 NO RMS Force 0.000707 0.000300 NO Maximum Displacement 0.099017 0.001800 NO RMS Displacement 0.019738 0.001200 NO Predicted change in Energy=-3.023604D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.842580 -0.000404 -0.496754 2 6 0 -0.635659 0.496764 -0.816195 3 6 0 -0.444403 1.888405 -1.305868 4 6 0 -1.388004 2.835330 -1.188045 5 1 0 0.436427 -1.334279 -0.281070 6 6 0 0.564796 -0.356129 -0.743565 7 6 0 0.864718 2.213902 -1.899874 8 6 0 1.899432 1.352181 -1.862240 9 6 0 1.752187 0.040890 -1.240119 10 1 0 0.963086 3.204209 -2.343820 11 1 0 2.874397 1.601252 -2.276918 12 1 0 2.635515 -0.594025 -1.200511 13 16 0 -4.212873 1.721880 -3.278583 14 8 0 -4.068574 1.837752 -1.879638 15 8 0 -4.681775 2.570212 -4.303513 16 1 0 -1.998536 -1.011421 -0.153956 17 1 0 -2.762041 0.572329 -0.561805 18 1 0 -2.334393 2.676815 -0.680602 19 1 0 -1.282904 3.835456 -1.579150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343829 0.000000 3 C 2.485390 1.487623 0.000000 4 C 2.953966 2.484590 1.341989 0.000000 5 H 2.649455 2.188252 3.494533 4.640775 0.000000 6 C 2.446000 1.474380 2.524401 3.767812 1.089567 7 C 3.768469 2.524689 1.473971 2.442873 3.923461 8 C 4.206744 2.872740 2.467924 3.668993 3.443480 9 C 3.671055 2.467659 2.871000 4.203857 2.131218 10 H 4.642517 3.495695 2.188541 2.645659 5.013001 11 H 5.290005 3.959052 3.469845 4.569098 4.306327 12 H 4.571761 3.469597 3.957203 5.286714 2.495865 13 S 4.040189 4.512285 4.256841 3.686462 6.319903 14 O 3.200974 3.835891 3.669658 2.942604 5.736918 15 O 5.400047 5.729889 5.235079 4.541514 7.590855 16 H 1.078883 2.137900 3.485860 4.029837 2.459560 17 H 1.085202 2.142877 2.767152 2.720539 3.734188 18 H 2.728220 2.767075 2.141170 1.085484 4.891415 19 H 4.024754 3.485382 2.137470 1.079009 5.600649 6 7 8 9 10 6 C 0.000000 7 C 2.834090 0.000000 8 C 2.439470 1.347076 0.000000 9 C 1.346881 2.438209 1.458835 0.000000 10 H 3.923705 1.089712 2.130416 3.442009 0.000000 11 H 3.393636 2.134552 1.088370 2.183812 2.495407 12 H 2.133840 3.392534 2.183443 1.088556 4.304737 13 S 5.794011 5.284397 6.285139 6.524032 5.464580 14 O 5.250895 4.947653 5.987753 6.125272 5.234527 15 O 6.983066 6.055412 7.124304 7.561595 6.008894 16 H 2.710667 4.652866 4.868162 4.044135 5.598058 17 H 3.458745 4.199830 4.901901 4.595736 4.896830 18 H 4.196190 3.454739 4.590882 4.895028 3.730658 19 H 4.656349 2.710089 4.046487 4.870878 2.455131 11 12 13 14 15 11 H 0.000000 12 H 2.456615 0.000000 13 S 7.158720 7.522115 0.000000 14 O 6.958348 7.163768 1.411133 0.000000 15 O 7.883001 8.554750 1.410680 2.605318 0.000000 16 H 5.922711 4.769059 4.705053 3.921839 6.103007 17 H 5.980780 5.558952 3.287441 2.246110 4.655888 18 H 5.553066 5.972327 3.345160 2.269163 4.318223 19 H 4.770922 5.926017 3.992492 3.441086 4.536002 16 17 18 19 16 H 0.000000 17 H 1.804867 0.000000 18 H 3.740755 2.150781 0.000000 19 H 5.102502 3.724357 1.804291 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 0.507263 -1.920724 0.317158 2 6 0 1.387798 -0.912813 0.196115 3 6 0 1.079521 0.478452 0.623160 4 6 0 0.041993 0.780268 1.419009 5 1 0 2.965067 -2.179905 -0.637640 6 6 0 2.702830 -1.143037 -0.429573 7 6 0 1.999619 1.536467 0.168612 8 6 0 3.153501 1.254157 -0.466582 9 6 0 3.528449 -0.127430 -0.747352 10 1 0 1.713494 2.561534 0.402796 11 1 0 3.846597 2.032847 -0.779329 12 1 0 4.493077 -0.295273 -1.223037 13 16 0 -2.990525 -0.069851 -0.497012 14 8 0 -2.411947 -0.650812 0.651478 15 8 0 -3.958750 0.930434 -0.725020 16 1 0 0.711314 -2.931275 -0.000866 17 1 0 -0.484786 -1.801090 0.740465 18 1 0 -0.614275 0.033713 1.855180 19 1 0 -0.222349 1.788044 1.699673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9904087 0.4223495 0.3885178 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 316.5692999697 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004217 0.000274 -0.000550 Ang= -0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.145340701313E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9996 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 0.001502400 0.000296372 -0.000212004 2 6 -0.000742073 -0.000931348 -0.000866176 3 6 0.001593269 -0.000427472 0.001457066 4 6 0.000047974 0.000989722 0.000583630 5 1 0.000121576 0.000167717 0.000305728 6 6 -0.000464474 0.000501419 -0.000197346 7 6 -0.000035964 -0.000358697 -0.000381300 8 6 -0.000260300 0.000177453 0.000692733 9 6 -0.000007278 -0.000328917 -0.000483475 10 1 -0.000201230 -0.000231291 -0.000455190 11 1 -0.000096014 -0.000072158 -0.000246855 12 1 0.000021530 0.000080230 0.000166928 13 16 -0.001884567 0.003576412 -0.001152638 14 8 -0.000850610 -0.001533057 -0.000335389 15 8 0.001152019 -0.002377440 0.000927325 16 1 0.000118180 0.000278993 0.000292846 17 1 0.000089381 0.000344325 0.000222339 18 1 -0.000620976 -0.000478363 -0.001514509 19 1 0.000517158 0.000326098 0.001196286 ------------------------------------------------------------------- Cartesian Forces: Max 0.003576412 RMS 0.000905523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003422675 RMS 0.000622545 Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.50305 -0.00078 0.00544 0.00998 0.01229 Eigenvalues --- 0.01572 0.01857 0.02073 0.02269 0.02482 Eigenvalues --- 0.02735 0.02954 0.03254 0.03934 0.05996 Eigenvalues --- 0.07202 0.08771 0.09570 0.10477 0.10666 Eigenvalues --- 0.10776 0.10953 0.11082 0.11333 0.11449 Eigenvalues --- 0.13280 0.15154 0.15463 0.16119 0.19580 Eigenvalues --- 0.22479 0.25419 0.26320 0.26459 0.26559 Eigenvalues --- 0.27281 0.27544 0.27698 0.28111 0.28413 Eigenvalues --- 0.40485 0.41683 0.42982 0.45614 0.53265 Eigenvalues --- 0.62628 0.63414 0.65796 0.69088 0.72910 Eigenvalues --- 1.66071 Eigenvectors required to have negative eigenvalues: R19 R8 A29 A28 D17 1 0.38853 -0.37257 -0.37066 -0.36330 0.24687 R1 D15 D18 D16 A12 1 0.24011 0.23105 0.19934 0.18353 0.15456 RFO step: Lambda0=4.876930890D-05 Lambda=-7.80859364D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.880 Iteration 1 RMS(Cart)= 0.15315112 RMS(Int)= 0.01777466 Iteration 2 RMS(Cart)= 0.03288026 RMS(Int)= 0.00208003 Iteration 3 RMS(Cart)= 0.00124160 RMS(Int)= 0.00190386 Iteration 4 RMS(Cart)= 0.00000450 RMS(Int)= 0.00190386 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00190386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53947 -0.00180 0.00000 -0.00125 -0.00125 2.53822 R2 2.03879 -0.00019 0.00000 0.00136 0.00136 2.04015 R3 2.05073 0.00009 0.00000 0.00098 0.00098 2.05171 R4 2.81120 -0.00059 0.00000 -0.00288 -0.00212 2.80908 R5 2.78617 -0.00057 0.00000 0.00058 0.00038 2.78655 R6 2.53599 0.00065 0.00000 -0.00369 -0.00369 2.53231 R7 2.78540 -0.00023 0.00000 -0.00145 -0.00069 2.78471 R8 6.93465 0.00166 0.00000 0.26007 0.26007 7.19472 R9 2.05127 -0.00010 0.00000 0.00183 0.00183 2.05310 R10 2.03903 -0.00008 0.00000 -0.00042 -0.00042 2.03861 R11 2.05898 -0.00004 0.00000 0.00009 0.00009 2.05908 R12 2.54524 -0.00017 0.00000 0.00238 0.00154 2.54677 R13 2.54560 -0.00027 0.00000 0.00218 0.00230 2.54791 R14 2.05926 -0.00004 0.00000 -0.00069 -0.00069 2.05857 R15 2.75680 -0.00018 0.00000 -0.00016 -0.00083 2.75597 R16 2.05672 -0.00001 0.00000 -0.00052 -0.00052 2.05620 R17 2.05707 -0.00002 0.00000 0.00089 0.00089 2.05797 R18 2.66666 0.00020 0.00000 -0.00714 -0.00714 2.65952 R19 2.66580 -0.00249 0.00000 -0.00267 -0.00267 2.66312 A1 2.15561 0.00011 0.00000 0.00087 0.00086 2.15647 A2 2.15490 -0.00031 0.00000 0.00951 0.00949 2.16439 A3 1.97266 0.00020 0.00000 -0.01042 -0.01043 1.96224 A4 2.14100 -0.00029 0.00000 0.00603 0.00535 2.14636 A5 2.10080 0.00017 0.00000 0.00006 -0.00074 2.10006 A6 2.04058 0.00014 0.00000 -0.00590 -0.00445 2.03613 A7 2.14217 0.00027 0.00000 0.00336 -0.00039 2.14178 A8 2.04140 -0.00006 0.00000 0.01633 0.01258 2.05398 A9 1.48226 0.00022 0.00000 -0.04508 -0.04866 1.43361 A10 2.09909 -0.00021 0.00000 -0.01973 -0.01221 2.08688 A11 0.83530 0.00038 0.00000 -0.03554 -0.02417 0.81113 A12 2.52731 -0.00056 0.00000 0.11803 0.11573 2.64304 A13 2.15440 0.00002 0.00000 -0.00529 -0.00535 2.14905 A14 2.15762 0.00001 0.00000 0.00184 0.00178 2.15940 A15 1.97113 -0.00003 0.00000 0.00329 0.00324 1.97437 A16 2.03119 -0.00001 0.00000 0.00029 0.00049 2.03168 A17 2.12836 0.00010 0.00000 0.00102 0.00062 2.12898 A18 2.12349 -0.00008 0.00000 -0.00123 -0.00105 2.12244 A19 2.12903 -0.00004 0.00000 -0.00585 -0.00438 2.12465 A20 2.03202 -0.00001 0.00000 0.00618 0.00545 2.03746 A21 2.12162 0.00006 0.00000 -0.00063 -0.00143 2.12018 A22 2.10527 0.00008 0.00000 -0.00309 -0.00296 2.10231 A23 2.13063 -0.00008 0.00000 0.00315 0.00307 2.13370 A24 2.04722 0.00000 0.00000 -0.00012 -0.00020 2.04702 A25 2.10733 -0.00024 0.00000 0.00698 0.00607 2.11339 A26 2.12944 0.00011 0.00000 -0.00460 -0.00418 2.12526 A27 2.04641 0.00013 0.00000 -0.00242 -0.00200 2.04441 A28 2.35306 0.00342 0.00000 -0.00725 -0.00725 2.34581 A29 1.83084 0.00048 0.00000 0.01750 0.01750 1.84834 D1 3.12578 0.00057 0.00000 -0.00191 -0.00204 3.12374 D2 0.02879 0.00007 0.00000 -0.00692 -0.00679 0.02200 D3 -0.01019 -0.00003 0.00000 0.00784 0.00771 -0.00248 D4 -3.10717 -0.00053 0.00000 0.00283 0.00296 -3.10422 D5 0.26565 -0.00028 0.00000 -0.06348 -0.06337 0.20228 D6 -2.91092 -0.00029 0.00000 -0.06532 -0.06411 -2.97502 D7 -0.27406 -0.00089 0.00000 0.06498 0.06098 -0.21309 D8 -2.91911 0.00021 0.00000 -0.05851 -0.05870 -2.97781 D9 0.18751 0.00020 0.00000 -0.06035 -0.05944 0.12808 D10 2.82437 -0.00041 0.00000 0.06996 0.06564 2.89001 D11 -0.15702 0.00010 0.00000 0.05944 0.05860 -0.09841 D12 2.96677 0.00026 0.00000 0.06404 0.06243 3.02920 D13 3.02668 -0.00036 0.00000 0.05442 0.05390 3.08059 D14 -0.13271 -0.00021 0.00000 0.05903 0.05773 -0.07498 D15 0.06222 -0.00120 0.00000 0.03503 0.03542 0.09764 D16 -3.08930 -0.00099 0.00000 0.01375 0.01414 -3.07516 D17 -3.04328 -0.00119 0.00000 0.03621 0.03569 -3.00760 D18 0.08839 -0.00098 0.00000 0.01493 0.01441 0.10279 D19 0.82415 -0.00052 0.00000 -0.14273 -0.14259 0.68157 D20 -2.32736 -0.00031 0.00000 -0.16401 -0.16387 -2.49123 D21 -0.13572 -0.00013 0.00000 0.02255 0.02237 -0.11335 D22 3.04012 -0.00036 0.00000 0.03242 0.03289 3.07301 D23 2.97181 -0.00013 0.00000 0.02122 0.02189 2.99370 D24 -0.13553 -0.00036 0.00000 0.03109 0.03241 -0.10313 D25 -2.28788 0.00036 0.00000 -0.08781 -0.09169 -2.37957 D26 0.88796 0.00012 0.00000 -0.07795 -0.08117 0.80679 D27 -1.84332 -0.00002 0.00000 -0.20172 -0.20141 -2.04473 D28 1.92063 0.00035 0.00000 -0.33406 -0.33646 1.58418 D29 0.45353 -0.00039 0.00000 -0.11519 -0.11310 0.34042 D30 0.01245 0.00012 0.00000 -0.01470 -0.01471 -0.00226 D31 -3.12513 -0.00005 0.00000 -0.00148 -0.00110 -3.12623 D32 3.13531 0.00028 0.00000 -0.00983 -0.01067 3.12464 D33 -0.00228 0.00012 0.00000 0.00339 0.00294 0.00066 D34 0.01551 0.00005 0.00000 0.02110 0.02082 0.03632 D35 -3.11261 -0.00015 0.00000 0.02661 0.02685 -3.08576 D36 3.12111 0.00029 0.00000 0.01086 0.00993 3.13103 D37 -0.00701 0.00010 0.00000 0.01636 0.01596 0.00895 D38 0.05059 -0.00005 0.00000 -0.02696 -0.02637 0.02422 D39 -3.09483 0.00011 0.00000 -0.03958 -0.03937 -3.13421 D40 -3.10385 0.00014 0.00000 -0.03219 -0.03208 -3.13593 D41 0.03391 0.00030 0.00000 -0.04480 -0.04508 -0.01117 D42 -1.94777 0.00018 0.00000 -0.27193 -0.27193 -2.21970 Item Value Threshold Converged? Maximum Force 0.003423 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.970191 0.001800 NO RMS Displacement 0.181621 0.001200 NO Predicted change in Energy=-2.152935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.824610 -0.001070 -0.579890 2 6 0 -0.607291 0.486420 -0.870719 3 6 0 -0.389142 1.863584 -1.386004 4 6 0 -1.350739 2.796874 -1.388061 5 1 0 0.432279 -1.353102 -0.299524 6 6 0 0.588342 -0.365502 -0.732603 7 6 0 0.959776 2.208237 -1.868856 8 6 0 1.999903 1.361316 -1.731892 9 6 0 1.807520 0.044916 -1.134402 10 1 0 1.086372 3.198933 -2.303796 11 1 0 3.009380 1.627015 -2.038988 12 1 0 2.685809 -0.592548 -1.043675 13 16 0 -4.398033 1.856241 -3.213858 14 8 0 -4.168121 1.733728 -1.830825 15 8 0 -5.195178 2.703069 -4.009766 16 1 0 -1.995285 -1.004655 -0.220403 17 1 0 -2.746599 0.561256 -0.691758 18 1 0 -2.326873 2.644748 -0.935957 19 1 0 -1.228694 3.781657 -1.811250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343166 0.000000 3 C 2.487433 1.486502 0.000000 4 C 2.950625 2.481644 1.340038 0.000000 5 H 2.645778 2.188792 3.493171 4.646113 0.000000 6 C 2.445091 1.474580 2.520166 3.767000 1.089617 7 C 3.780910 2.533107 1.473606 2.432311 3.927365 8 C 4.220202 2.881757 2.465654 3.661400 3.446330 9 C 3.674502 2.468960 2.862897 4.196691 2.131376 10 H 4.656790 3.504274 2.191494 2.634338 5.016570 11 H 5.305383 3.968138 3.468762 4.561021 4.306771 12 H 4.572617 3.469668 3.950329 5.282093 2.492108 13 S 4.124306 4.662235 4.405940 3.674823 6.490389 14 O 3.172760 3.893211 3.807283 3.043675 5.747789 15 O 5.516987 5.984635 5.539570 4.654228 7.866810 16 H 1.079603 2.138397 3.487852 4.028708 2.453720 17 H 1.085721 2.148084 2.781301 2.726032 3.731472 18 H 2.716506 2.760362 2.137184 1.086452 4.899058 19 H 4.022485 3.482719 2.136513 1.078787 5.604454 6 7 8 9 10 6 C 0.000000 7 C 2.837811 0.000000 8 C 2.443969 1.348295 0.000000 9 C 1.347695 2.436812 1.458395 0.000000 10 H 3.927071 1.089347 2.130364 3.440256 0.000000 11 H 3.396792 2.137204 1.088094 2.183067 2.497801 12 H 2.132530 3.391830 2.182131 1.089029 4.303653 13 S 5.996391 5.535256 6.585952 6.790723 5.719243 14 O 5.313831 5.149945 6.180048 6.248630 5.475420 15 O 7.321546 6.535428 7.665389 8.023171 6.527947 16 H 2.710349 4.666097 4.883026 4.049483 5.613135 17 H 3.461557 4.223189 4.924556 4.604622 4.924193 18 H 4.195406 3.444256 4.582761 4.887914 3.718648 19 H 4.654464 2.695992 4.035863 4.862094 2.437561 11 12 13 14 15 11 H 0.000000 12 H 2.453936 0.000000 13 S 7.503508 7.803018 0.000000 14 O 7.181312 7.280627 1.407355 0.000000 15 O 8.506270 9.042607 1.409265 2.596584 0.000000 16 H 5.939663 4.770770 4.787348 3.848820 6.192399 17 H 6.006843 5.564725 3.281038 2.166308 4.646728 18 H 5.543289 5.968137 3.178094 2.240746 4.204626 19 H 4.759792 5.919981 3.964750 3.582545 4.661525 16 17 18 19 16 H 0.000000 17 H 1.799646 0.000000 18 H 3.733645 2.139332 0.000000 19 H 5.101690 3.732061 1.806847 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 0.501382 -1.837796 0.358310 2 6 0 1.424426 -0.874915 0.200374 3 6 0 1.153003 0.559712 0.479416 4 6 0 0.052103 0.977428 1.119130 5 1 0 2.979638 -2.264350 -0.464151 6 6 0 2.764985 -1.206296 -0.316803 7 6 0 2.170660 1.542049 0.066012 8 6 0 3.366144 1.160033 -0.426714 9 6 0 3.672957 -0.254075 -0.608595 10 1 0 1.927519 2.593014 0.217782 11 1 0 4.142732 1.876411 -0.686832 12 1 0 4.657041 -0.502012 -1.003676 13 16 0 -3.112226 -0.025089 -0.457673 14 8 0 -2.444217 -0.682331 0.592302 15 8 0 -4.287189 0.747771 -0.548099 16 1 0 0.683416 -2.880007 0.143361 17 1 0 -0.512489 -1.656655 0.701883 18 1 0 -0.674688 0.298133 1.555836 19 1 0 -0.190259 2.016539 1.278157 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2322945 0.3911809 0.3568389 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 314.6958597621 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999434 0.033489 -0.001843 0.002708 Ang= 3.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142401280517E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9996 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 0.000715020 -0.000810180 -0.000567114 2 6 0.001097956 -0.001204015 -0.000793711 3 6 0.002160709 -0.000291537 0.000501563 4 6 -0.003438895 0.003212288 0.001726273 5 1 0.000154191 0.000252241 0.000441841 6 6 0.000318250 0.001261967 -0.000308469 7 6 0.002430499 -0.002553952 0.000209928 8 6 -0.001775853 0.000886375 0.001316227 9 6 -0.000222244 -0.001700349 -0.000813524 10 1 -0.000476636 -0.000255441 -0.000499819 11 1 -0.000227840 -0.000133320 -0.000861046 12 1 0.000039888 0.000259130 0.000438278 13 16 -0.003682468 0.002725834 -0.003458229 14 8 0.000665566 -0.001610956 0.003489871 15 8 0.001140094 -0.001240360 -0.001066716 16 1 0.000506580 0.000343677 0.000390085 17 1 0.000489509 0.000963005 0.000501414 18 1 -0.000335221 -0.000469459 -0.002089849 19 1 0.000440895 0.000365051 0.001442997 ------------------------------------------------------------------- Cartesian Forces: Max 0.003682468 RMS 0.001460218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004991391 RMS 0.001138857 Search for a saddle point. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 26 27 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.48418 0.00102 0.00201 0.00953 0.01201 Eigenvalues --- 0.01528 0.01847 0.02032 0.02269 0.02452 Eigenvalues --- 0.02740 0.02924 0.03233 0.03924 0.05856 Eigenvalues --- 0.07130 0.08761 0.09340 0.10464 0.10633 Eigenvalues --- 0.10748 0.10950 0.11044 0.11329 0.11427 Eigenvalues --- 0.12472 0.15126 0.15189 0.15861 0.19217 Eigenvalues --- 0.22221 0.25335 0.26315 0.26458 0.26558 Eigenvalues --- 0.27249 0.27536 0.27695 0.28111 0.28358 Eigenvalues --- 0.40424 0.41650 0.42989 0.45550 0.53149 Eigenvalues --- 0.62504 0.63389 0.65743 0.69079 0.72870 Eigenvalues --- 1.65319 Eigenvectors required to have negative eigenvalues: R8 R19 A28 A29 D17 1 0.42868 -0.39024 0.35819 0.35459 -0.24763 R1 D15 D18 D16 D28 1 -0.24102 -0.23979 -0.19993 -0.19210 0.14544 RFO step: Lambda0=5.806647411D-05 Lambda=-5.42246214D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09227966 RMS(Int)= 0.00291001 Iteration 2 RMS(Cart)= 0.00457027 RMS(Int)= 0.00064630 Iteration 3 RMS(Cart)= 0.00001677 RMS(Int)= 0.00064623 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53822 -0.00166 0.00000 0.00211 0.00211 2.54032 R2 2.04015 -0.00027 0.00000 -0.00115 -0.00115 2.03900 R3 2.05171 0.00003 0.00000 -0.00004 -0.00004 2.05167 R4 2.80908 0.00012 0.00000 0.00251 0.00279 2.81187 R5 2.78655 -0.00044 0.00000 -0.00010 -0.00019 2.78637 R6 2.53231 0.00455 0.00000 0.00568 0.00568 2.53799 R7 2.78471 0.00033 0.00000 0.00169 0.00196 2.78667 R8 7.19472 0.00199 0.00000 -0.16169 -0.16169 7.03304 R9 2.05310 -0.00050 0.00000 -0.00264 -0.00264 2.05045 R10 2.03861 -0.00018 0.00000 -0.00029 -0.00029 2.03832 R11 2.05908 -0.00008 0.00000 0.00028 0.00028 2.05936 R12 2.54677 -0.00135 0.00000 -0.00221 -0.00252 2.54425 R13 2.54791 -0.00138 0.00000 -0.00331 -0.00326 2.54464 R14 2.05857 -0.00009 0.00000 0.00104 0.00104 2.05960 R15 2.75597 -0.00029 0.00000 0.00010 -0.00013 2.75583 R16 2.05620 0.00000 0.00000 0.00087 0.00087 2.05707 R17 2.05797 -0.00008 0.00000 -0.00136 -0.00136 2.05660 R18 2.65952 0.00499 0.00000 0.01084 0.01084 2.67035 R19 2.66312 -0.00079 0.00000 0.00359 0.00359 2.66671 A1 2.15647 0.00001 0.00000 -0.00114 -0.00115 2.15532 A2 2.16439 -0.00087 0.00000 -0.00955 -0.00957 2.15482 A3 1.96224 0.00087 0.00000 0.01081 0.01080 1.97304 A4 2.14636 -0.00042 0.00000 -0.00542 -0.00567 2.14069 A5 2.10006 -0.00045 0.00000 -0.00347 -0.00377 2.09629 A6 2.03613 0.00090 0.00000 0.00874 0.00928 2.04541 A7 2.14178 0.00099 0.00000 0.00557 0.00449 2.14627 A8 2.05398 -0.00186 0.00000 -0.01755 -0.01887 2.03511 A9 1.43361 0.00196 0.00000 0.03211 0.03039 1.46399 A10 2.08688 0.00087 0.00000 0.01198 0.01439 2.10127 A11 0.81113 -0.00061 0.00000 0.00686 0.01061 0.82174 A12 2.64304 -0.00056 0.00000 -0.05718 -0.05765 2.58539 A13 2.14905 0.00029 0.00000 0.00326 0.00324 2.15229 A14 2.15940 -0.00009 0.00000 -0.00248 -0.00250 2.15690 A15 1.97437 -0.00018 0.00000 -0.00050 -0.00051 1.97385 A16 2.03168 -0.00017 0.00000 -0.00167 -0.00159 2.03009 A17 2.12898 0.00045 0.00000 0.00168 0.00152 2.13049 A18 2.12244 -0.00028 0.00000 -0.00007 0.00000 2.12244 A19 2.12465 0.00077 0.00000 0.00854 0.00909 2.13374 A20 2.03746 -0.00073 0.00000 -0.00834 -0.00863 2.02883 A21 2.12018 -0.00003 0.00000 0.00022 -0.00009 2.12009 A22 2.10231 0.00072 0.00000 0.00427 0.00433 2.10664 A23 2.13370 -0.00059 0.00000 -0.00463 -0.00469 2.12902 A24 2.04702 -0.00013 0.00000 0.00054 0.00049 2.04750 A25 2.11339 -0.00099 0.00000 -0.00914 -0.00947 2.10393 A26 2.12526 0.00052 0.00000 0.00583 0.00597 2.13123 A27 2.04441 0.00047 0.00000 0.00346 0.00360 2.04801 A28 2.34581 0.00487 0.00000 0.01036 0.01036 2.35617 A29 1.84834 0.00138 0.00000 -0.00688 -0.00688 1.84146 D1 3.12374 0.00076 0.00000 0.00383 0.00381 3.12755 D2 0.02200 0.00012 0.00000 0.00825 0.00828 0.03028 D3 -0.00248 -0.00039 0.00000 -0.00690 -0.00693 -0.00940 D4 -3.10422 -0.00103 0.00000 -0.00248 -0.00246 -3.10667 D5 0.20228 -0.00033 0.00000 0.03995 0.03989 0.24217 D6 -2.97502 -0.00049 0.00000 0.04033 0.04060 -2.93443 D7 -0.21309 -0.00097 0.00000 -0.02597 -0.02715 -0.24023 D8 -2.97781 0.00026 0.00000 0.03544 0.03527 -2.94253 D9 0.12808 0.00010 0.00000 0.03581 0.03598 0.16406 D10 2.89001 -0.00038 0.00000 -0.03048 -0.03176 2.85825 D11 -0.09841 0.00006 0.00000 -0.03531 -0.03565 -0.13406 D12 3.02920 0.00015 0.00000 -0.04009 -0.04070 2.98850 D13 3.08059 -0.00051 0.00000 -0.03087 -0.03110 3.04948 D14 -0.07498 -0.00042 0.00000 -0.03565 -0.03615 -0.11114 D15 0.09764 -0.00178 0.00000 -0.02119 -0.02111 0.07653 D16 -3.07516 -0.00145 0.00000 -0.00938 -0.00930 -3.08445 D17 -3.00760 -0.00156 0.00000 -0.02098 -0.02118 -3.02878 D18 0.10279 -0.00123 0.00000 -0.00917 -0.00937 0.09342 D19 0.68157 -0.00026 0.00000 0.07621 0.07633 0.75790 D20 -2.49123 0.00007 0.00000 0.08802 0.08814 -2.40309 D21 -0.11335 0.00012 0.00000 -0.01565 -0.01558 -0.12893 D22 3.07301 -0.00038 0.00000 -0.02615 -0.02585 3.04716 D23 2.99370 -0.00003 0.00000 -0.01540 -0.01508 2.97862 D24 -0.10313 -0.00053 0.00000 -0.02590 -0.02534 -0.12847 D25 -2.37957 0.00065 0.00000 0.06290 0.06133 -2.31824 D26 0.80679 0.00016 0.00000 0.05239 0.05107 0.85786 D27 -2.04473 0.00034 0.00000 0.09548 0.09558 -1.94914 D28 1.58418 0.00108 0.00000 0.16934 0.16857 1.75274 D29 0.34042 -0.00074 0.00000 0.02912 0.02980 0.37022 D30 -0.00226 0.00033 0.00000 0.01171 0.01165 0.00939 D31 -3.12623 -0.00003 0.00000 0.00089 0.00099 -3.12524 D32 3.12464 0.00043 0.00000 0.00667 0.00632 3.13095 D33 0.00066 0.00006 0.00000 -0.00415 -0.00434 -0.00368 D34 0.03632 -0.00005 0.00000 -0.00764 -0.00773 0.02860 D35 -3.08576 -0.00052 0.00000 -0.01912 -0.01904 -3.10480 D36 3.13103 0.00045 0.00000 0.00316 0.00287 3.13390 D37 0.00895 -0.00002 0.00000 -0.00832 -0.00844 0.00050 D38 0.02422 -0.00010 0.00000 0.01099 0.01118 0.03540 D39 -3.13421 0.00025 0.00000 0.02135 0.02137 -3.11283 D40 -3.13593 0.00034 0.00000 0.02185 0.02192 -3.11402 D41 -0.01117 0.00069 0.00000 0.03222 0.03211 0.02094 D42 -2.21970 0.00025 0.00000 0.11654 0.11654 -2.10316 Item Value Threshold Converged? Maximum Force 0.004991 0.000450 NO RMS Force 0.001139 0.000300 NO Maximum Displacement 0.460030 0.001800 NO RMS Displacement 0.093234 0.001200 NO Predicted change in Energy=-2.646849D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.828932 -0.006067 -0.538938 2 6 0 -0.617590 0.492694 -0.840563 3 6 0 -0.422832 1.879719 -1.342872 4 6 0 -1.379180 2.820628 -1.280769 5 1 0 0.437125 -1.340208 -0.279836 6 6 0 0.581019 -0.359148 -0.731953 7 6 0 0.909323 2.204599 -1.885447 8 6 0 1.948137 1.352230 -1.798411 9 6 0 1.784552 0.039210 -1.185283 10 1 0 1.019147 3.191507 -2.334696 11 1 0 2.938158 1.609937 -2.170424 12 1 0 2.666556 -0.594894 -1.118972 13 16 0 -4.294563 1.797908 -3.256861 14 8 0 -4.107779 1.785620 -1.856224 15 8 0 -4.951740 2.651457 -4.168426 16 1 0 -1.987013 -1.013321 -0.185844 17 1 0 -2.749718 0.561990 -0.629521 18 1 0 -2.339139 2.663894 -0.799879 19 1 0 -1.266715 3.813365 -1.687308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344281 0.000000 3 C 2.485884 1.487980 0.000000 4 C 2.956822 2.488590 1.343045 0.000000 5 H 2.642363 2.187777 3.498214 4.649020 0.000000 6 C 2.443315 1.474481 2.528530 3.775521 1.089768 7 C 3.768047 2.520688 1.474643 2.445890 3.920028 8 C 4.206839 2.870406 2.471286 3.673580 3.440705 9 C 3.671114 2.468758 2.878341 4.213622 2.130303 10 H 4.643359 3.492125 2.187192 2.645806 5.009755 11 H 5.291348 3.957285 3.471869 4.571288 4.304979 12 H 4.570839 3.470730 3.964612 5.297164 2.495998 13 S 4.089103 4.589359 4.319763 3.667473 6.410875 14 O 3.184106 3.858063 3.721723 2.974499 5.736894 15 O 5.476088 5.875354 5.393547 4.596778 7.752057 16 H 1.078993 2.138237 3.486410 4.033297 2.447883 17 H 1.085698 2.143668 2.767613 2.721019 3.727815 18 H 2.730768 2.771191 2.140562 1.085053 4.900094 19 H 4.027766 3.487864 2.137700 1.078633 5.607438 6 7 8 9 10 6 C 0.000000 7 C 2.830394 0.000000 8 C 2.436218 1.346567 0.000000 9 C 1.346361 2.438271 1.458323 0.000000 10 H 3.920191 1.089896 2.129217 3.441507 0.000000 11 H 3.391548 2.133309 1.088553 2.183688 2.492178 12 H 2.134202 3.393009 2.183816 1.088308 4.304506 13 S 5.899098 5.396908 6.426275 6.658836 5.570281 14 O 5.277201 5.034652 6.071680 6.182207 5.337680 15 O 7.175272 6.305850 7.410349 7.816688 6.269427 16 H 2.705728 4.651067 4.866375 4.041213 5.597780 17 H 3.457282 4.202868 4.905163 4.598019 4.901666 18 H 4.203656 3.455708 4.593285 4.903298 3.729896 19 H 4.662262 2.713398 4.050285 4.879191 2.455807 11 12 13 14 15 11 H 0.000000 12 H 2.457762 0.000000 13 S 7.316279 7.665066 0.000000 14 O 7.055127 7.218171 1.413090 0.000000 15 O 8.205320 8.824760 1.411162 2.609257 0.000000 16 H 5.922613 4.764610 4.760141 3.888688 6.170994 17 H 5.985358 5.560033 3.288914 2.201454 4.662469 18 H 5.553295 5.981513 3.257357 2.239491 4.262974 19 H 4.771735 5.935181 3.961493 3.494557 4.591882 16 17 18 19 16 H 0.000000 17 H 1.805595 0.000000 18 H 3.744722 2.148395 0.000000 19 H 5.105890 3.726882 1.805243 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 0.515065 -1.881317 0.339608 2 6 0 1.412581 -0.889854 0.203383 3 6 0 1.107786 0.523101 0.556568 4 6 0 0.034145 0.880406 1.280031 5 1 0 2.984906 -2.218900 -0.536752 6 6 0 2.743419 -1.169991 -0.366257 7 6 0 2.077707 1.539661 0.108871 8 6 0 3.255116 1.210214 -0.455411 9 6 0 3.607520 -0.186746 -0.681290 10 1 0 1.804564 2.579122 0.289943 11 1 0 3.982349 1.963316 -0.753601 12 1 0 4.584069 -0.391991 -1.115619 13 16 0 -3.046811 -0.047618 -0.479753 14 8 0 -2.416593 -0.670994 0.620724 15 8 0 -4.143057 0.826802 -0.637905 16 1 0 0.717338 -2.907894 0.076074 17 1 0 -0.489721 -1.730822 0.722357 18 1 0 -0.653349 0.165135 1.719440 19 1 0 -0.224012 1.904622 1.498628 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1100409 0.4059899 0.3720067 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 315.5953421348 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 -0.016113 0.000883 -0.002489 Ang= -1.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.144807127928E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9996 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 0.001835656 0.000642001 -0.000254409 2 6 -0.001753403 -0.001020374 -0.000584189 3 6 0.001888149 -0.000647512 0.001460538 4 6 0.001491046 -0.000165379 0.000681800 5 1 0.000108185 0.000189823 0.000421098 6 6 -0.000912678 0.000245654 0.000014929 7 6 -0.001060843 0.000915835 -0.000623001 8 6 0.000140297 0.000032575 0.000236873 9 6 0.000195648 0.000017619 -0.000488028 10 1 -0.000048907 -0.000138866 -0.000324770 11 1 -0.000061775 -0.000146198 -0.000291216 12 1 0.000055249 0.000076867 0.000235361 13 16 -0.002732439 0.003352762 0.000526980 14 8 -0.001069571 -0.001041649 -0.002671233 15 8 0.001974057 -0.002605434 0.001311335 16 1 0.000031814 0.000294871 0.000200338 17 1 0.000089701 0.000246748 0.000363268 18 1 -0.000708579 -0.000606034 -0.001503837 19 1 0.000538394 0.000356691 0.001288163 ------------------------------------------------------------------- Cartesian Forces: Max 0.003352762 RMS 0.001088641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003342308 RMS 0.000745621 Search for a saddle point. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.48125 0.00019 0.00300 0.00955 0.01202 Eigenvalues --- 0.01519 0.01846 0.02016 0.02268 0.02479 Eigenvalues --- 0.02748 0.02925 0.03259 0.03938 0.05885 Eigenvalues --- 0.07198 0.08765 0.09445 0.10478 0.10640 Eigenvalues --- 0.10746 0.10953 0.11058 0.11329 0.11436 Eigenvalues --- 0.12864 0.15145 0.15368 0.15978 0.19209 Eigenvalues --- 0.22249 0.25365 0.26315 0.26458 0.26558 Eigenvalues --- 0.27267 0.27537 0.27701 0.28111 0.28375 Eigenvalues --- 0.40465 0.41672 0.42992 0.45574 0.53168 Eigenvalues --- 0.62608 0.63415 0.65768 0.69139 0.72879 Eigenvalues --- 1.65692 Eigenvectors required to have negative eigenvalues: R19 R8 A29 A28 D17 1 0.39031 -0.38853 -0.36394 -0.36220 0.25395 R1 D15 D18 D16 A12 1 0.24100 0.24054 0.20483 0.19141 0.14934 RFO step: Lambda0=7.578784710D-05 Lambda=-1.40402261D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08601771 RMS(Int)= 0.00358005 Iteration 2 RMS(Cart)= 0.00454755 RMS(Int)= 0.00017787 Iteration 3 RMS(Cart)= 0.00003026 RMS(Int)= 0.00017680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54032 -0.00213 0.00000 0.00212 0.00212 2.54244 R2 2.03900 -0.00021 0.00000 0.00019 0.00019 2.03919 R3 2.05167 0.00002 0.00000 -0.00020 -0.00020 2.05147 R4 2.81187 -0.00078 0.00000 -0.00241 -0.00235 2.80952 R5 2.78637 -0.00069 0.00000 -0.00169 -0.00169 2.78467 R6 2.53799 -0.00121 0.00000 -0.00209 -0.00209 2.53589 R7 2.78667 -0.00057 0.00000 -0.00250 -0.00245 2.78422 R8 7.03304 0.00193 0.00000 -0.09598 -0.09598 6.93705 R9 2.05045 0.00005 0.00000 0.00090 0.00090 2.05135 R10 2.03832 -0.00010 0.00000 0.00058 0.00058 2.03891 R11 2.05936 -0.00001 0.00000 -0.00021 -0.00021 2.05915 R12 2.54425 0.00051 0.00000 0.00136 0.00131 2.54557 R13 2.54464 0.00010 0.00000 0.00050 0.00050 2.54514 R14 2.05960 0.00000 0.00000 -0.00045 -0.00045 2.05915 R15 2.75583 0.00013 0.00000 0.00139 0.00134 2.75717 R16 2.05707 0.00001 0.00000 -0.00010 -0.00010 2.05696 R17 2.05660 0.00001 0.00000 -0.00002 -0.00002 2.05659 R18 2.67035 -0.00172 0.00000 -0.00545 -0.00545 2.66491 R19 2.66671 -0.00334 0.00000 0.00312 0.00312 2.66983 A1 2.15532 0.00013 0.00000 -0.00073 -0.00074 2.15458 A2 2.15482 -0.00019 0.00000 -0.00315 -0.00316 2.15166 A3 1.97304 0.00006 0.00000 0.00391 0.00390 1.97693 A4 2.14069 -0.00017 0.00000 -0.00277 -0.00282 2.13787 A5 2.09629 0.00048 0.00000 0.00529 0.00523 2.10151 A6 2.04541 -0.00029 0.00000 -0.00278 -0.00268 2.04273 A7 2.14627 -0.00014 0.00000 -0.00318 -0.00364 2.14263 A8 2.03511 0.00093 0.00000 0.00681 0.00655 2.04167 A9 1.46399 -0.00021 0.00000 0.01759 0.01757 1.48157 A10 2.10127 -0.00078 0.00000 -0.00379 -0.00308 2.09819 A11 0.82174 0.00059 0.00000 0.00777 0.00895 0.83069 A12 2.58539 -0.00110 0.00000 -0.04673 -0.04684 2.53856 A13 2.15229 -0.00001 0.00000 0.00297 0.00297 2.15527 A14 2.15690 -0.00002 0.00000 0.00006 0.00006 2.15696 A15 1.97385 0.00003 0.00000 -0.00299 -0.00299 1.97087 A16 2.03009 0.00006 0.00000 0.00101 0.00102 2.03111 A17 2.13049 -0.00009 0.00000 -0.00190 -0.00193 2.12856 A18 2.12244 0.00003 0.00000 0.00084 0.00085 2.12329 A19 2.13374 -0.00050 0.00000 -0.00421 -0.00415 2.12959 A20 2.02883 0.00030 0.00000 0.00326 0.00323 2.03206 A21 2.12009 0.00021 0.00000 0.00098 0.00095 2.12104 A22 2.10664 -0.00017 0.00000 -0.00038 -0.00044 2.10620 A23 2.12902 0.00011 0.00000 0.00197 0.00197 2.13099 A24 2.04750 0.00006 0.00000 -0.00166 -0.00165 2.04585 A25 2.10393 0.00009 0.00000 0.00208 0.00200 2.10593 A26 2.13123 -0.00006 0.00000 -0.00095 -0.00091 2.13032 A27 2.04801 -0.00002 0.00000 -0.00112 -0.00108 2.04693 A28 2.35617 0.00294 0.00000 -0.00254 -0.00254 2.35363 A29 1.84146 0.00089 0.00000 -0.02048 -0.02048 1.82098 D1 3.12755 0.00051 0.00000 -0.00014 -0.00016 3.12739 D2 0.03028 -0.00003 0.00000 0.00679 0.00681 0.03708 D3 -0.00940 -0.00010 0.00000 -0.01013 -0.01015 -0.01955 D4 -3.10667 -0.00064 0.00000 -0.00321 -0.00319 -3.10986 D5 0.24217 -0.00022 0.00000 0.01617 0.01613 0.25830 D6 -2.93443 -0.00024 0.00000 0.01091 0.01097 -2.92346 D7 -0.24023 -0.00121 0.00000 -0.03139 -0.03162 -0.27185 D8 -2.94253 0.00033 0.00000 0.00963 0.00958 -2.93295 D9 0.16406 0.00030 0.00000 0.00436 0.00441 0.16847 D10 2.85825 -0.00066 0.00000 -0.03793 -0.03817 2.82008 D11 -0.13406 0.00007 0.00000 -0.01767 -0.01772 -0.15178 D12 2.98850 0.00024 0.00000 -0.02060 -0.02072 2.96778 D13 3.04948 -0.00045 0.00000 -0.01110 -0.01110 3.03838 D14 -0.11114 -0.00028 0.00000 -0.01403 -0.01411 -0.12524 D15 0.07653 -0.00136 0.00000 -0.01148 -0.01143 0.06510 D16 -3.08445 -0.00117 0.00000 -0.00807 -0.00802 -3.09247 D17 -3.02878 -0.00137 0.00000 -0.00623 -0.00628 -3.03506 D18 0.09342 -0.00118 0.00000 -0.00282 -0.00287 0.09055 D19 0.75790 -0.00029 0.00000 0.05783 0.05783 0.81572 D20 -2.40309 -0.00010 0.00000 0.06124 0.06123 -2.34185 D21 -0.12893 -0.00007 0.00000 0.01486 0.01487 -0.11406 D22 3.04716 -0.00029 0.00000 0.01375 0.01381 3.06098 D23 2.97862 -0.00008 0.00000 0.00975 0.00982 2.98844 D24 -0.12847 -0.00030 0.00000 0.00864 0.00876 -0.11971 D25 -2.31824 0.00025 0.00000 0.03575 0.03542 -2.28282 D26 0.85786 0.00003 0.00000 0.03463 0.03436 0.89222 D27 -1.94914 -0.00026 0.00000 0.09483 0.09488 -1.85426 D28 1.75274 0.00064 0.00000 0.14857 0.14825 1.90099 D29 0.37022 -0.00003 0.00000 0.08453 0.08480 0.45502 D30 0.00939 0.00014 0.00000 0.00630 0.00633 0.01572 D31 -3.12524 -0.00004 0.00000 0.00399 0.00405 -3.12119 D32 3.13095 0.00033 0.00000 0.00321 0.00317 3.13412 D33 -0.00368 0.00014 0.00000 0.00090 0.00089 -0.00279 D34 0.02860 -0.00017 0.00000 -0.02435 -0.02436 0.00423 D35 -3.10480 -0.00020 0.00000 -0.01393 -0.01388 -3.11869 D36 3.13390 0.00006 0.00000 -0.02314 -0.02321 3.11069 D37 0.00050 0.00003 0.00000 -0.01272 -0.01273 -0.01223 D38 0.03540 0.00009 0.00000 0.01340 0.01347 0.04887 D39 -3.11283 0.00026 0.00000 0.01560 0.01564 -3.09719 D40 -3.11402 0.00012 0.00000 0.00347 0.00350 -3.11052 D41 0.02094 0.00030 0.00000 0.00567 0.00567 0.02661 D42 -2.10316 0.00025 0.00000 0.15228 0.15228 -1.95088 Item Value Threshold Converged? Maximum Force 0.003342 0.000450 NO RMS Force 0.000746 0.000300 NO Maximum Displacement 0.519511 0.001800 NO RMS Displacement 0.087635 0.001200 NO Predicted change in Energy=-3.866151D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.842652 0.003157 -0.492637 2 6 0 -0.633726 0.497972 -0.814753 3 6 0 -0.445524 1.886986 -1.310332 4 6 0 -1.393354 2.830897 -1.203348 5 1 0 0.434030 -1.337643 -0.289563 6 6 0 0.564482 -0.357069 -0.746513 7 6 0 0.867301 2.217003 -1.891990 8 6 0 1.899918 1.352918 -1.860248 9 6 0 1.751932 0.038439 -1.244604 10 1 0 0.970488 3.212596 -2.322686 11 1 0 2.876394 1.603261 -2.270918 12 1 0 2.633336 -0.599093 -1.211786 13 16 0 -4.207513 1.720831 -3.271859 14 8 0 -4.072720 1.827854 -1.872193 15 8 0 -4.676827 2.573645 -4.295818 16 1 0 -1.998564 -1.006006 -0.143741 17 1 0 -2.758872 0.582242 -0.553562 18 1 0 -2.341413 2.673213 -0.698676 19 1 0 -1.287901 3.829914 -1.596998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345401 0.000000 3 C 2.483829 1.486734 0.000000 4 C 2.950101 2.484066 1.341938 0.000000 5 H 2.649955 2.187558 3.494827 4.642312 0.000000 6 C 2.447143 1.473585 2.524636 3.768946 1.089654 7 C 3.768706 2.523606 1.473345 2.441650 3.923137 8 C 4.207023 2.871122 2.467536 3.669003 3.443109 9 C 3.672565 2.467247 2.872327 4.206228 2.131331 10 H 4.643634 3.495218 2.187966 2.643173 5.012590 11 H 5.290748 3.957654 3.469635 4.569196 4.305790 12 H 4.573221 3.469132 3.958494 5.289531 2.496577 13 S 4.033243 4.506075 4.245911 3.664761 6.308112 14 O 3.194667 3.835811 3.670931 2.938103 5.730260 15 O 5.394825 5.724762 5.223845 4.517825 7.580838 16 H 1.079095 2.138923 3.484576 4.026273 2.459422 17 H 1.085592 2.142794 2.761636 2.709854 3.735006 18 H 2.724044 2.767913 2.141652 1.085529 4.894632 19 H 4.021372 3.484493 2.136995 1.078942 5.601614 6 7 8 9 10 6 C 0.000000 7 C 2.833667 0.000000 8 C 2.438822 1.346829 0.000000 9 C 1.347056 2.438816 1.459031 0.000000 10 H 3.923223 1.089657 2.129811 3.442120 0.000000 11 H 3.392882 2.134648 1.088498 2.183210 2.495019 12 H 2.134294 3.392927 2.183747 1.088300 4.304433 13 S 5.785065 5.282420 6.279229 6.515766 5.471562 14 O 5.248303 4.955364 5.991503 6.125557 5.249229 15 O 6.975526 6.053341 7.118690 7.554212 6.016118 16 H 2.711763 4.653745 4.869197 4.045860 5.599971 17 H 3.458933 4.196780 4.899560 4.595717 4.894557 18 H 4.198705 3.453690 4.591440 4.898525 3.727872 19 H 4.656767 2.708024 4.045615 4.872376 2.451127 11 12 13 14 15 11 H 0.000000 12 H 2.455851 0.000000 13 S 7.155240 7.511536 0.000000 14 O 6.964166 7.162220 1.410208 0.000000 15 O 7.879912 8.544940 1.412813 2.606743 0.000000 16 H 5.924388 4.770827 4.701087 3.914132 6.101372 17 H 5.978964 5.559201 3.283913 2.239762 4.652818 18 H 5.553581 5.976571 3.318227 2.255925 4.289931 19 H 4.770064 5.927950 3.972093 3.440813 4.510727 16 17 18 19 16 H 0.000000 17 H 1.807914 0.000000 18 H 3.736596 2.137168 0.000000 19 H 5.099326 3.714820 1.804115 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 0.504284 -1.919512 0.322196 2 6 0 1.387266 -0.911968 0.198497 3 6 0 1.075459 0.479397 0.619518 4 6 0 0.030411 0.783695 1.404422 5 1 0 2.958208 -2.180289 -0.643472 6 6 0 2.699804 -1.143448 -0.430085 7 6 0 2.003486 1.535162 0.178075 8 6 0 3.154523 1.252401 -0.461542 9 6 0 3.526524 -0.128833 -0.748911 10 1 0 1.725596 2.559459 0.424946 11 1 0 3.851077 2.030018 -0.769685 12 1 0 4.488126 -0.296648 -1.230113 13 16 0 -2.984107 -0.068456 -0.497420 14 8 0 -2.413796 -0.660785 0.648258 15 8 0 -3.952300 0.935424 -0.722957 16 1 0 0.709544 -2.931927 0.010217 17 1 0 -0.485264 -1.795137 0.750956 18 1 0 -0.629643 0.039076 1.838295 19 1 0 -0.233709 1.792269 1.682153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9936809 0.4233440 0.3890864 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 316.6784786105 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999847 -0.017448 0.001279 -0.000011 Ang= -2.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.144533681972E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9996 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 0.003257962 0.001010663 0.000246134 2 6 -0.002964454 -0.001945913 -0.000989627 3 6 0.001874202 0.000051505 0.002173725 4 6 0.000031983 0.001376744 0.000846145 5 1 0.000177306 0.000225238 0.000437230 6 6 -0.000205962 0.000140670 -0.000370768 7 6 0.000075598 -0.000292064 -0.000915065 8 6 0.000370469 -0.000061120 0.001107632 9 6 -0.000450631 -0.000153266 -0.000748352 10 1 -0.000241446 -0.000212965 -0.000682257 11 1 -0.000134381 0.000007603 -0.000243889 12 1 0.000081978 0.000063691 0.000245779 13 16 -0.002726371 0.004648373 -0.003705845 14 8 -0.000856844 -0.001376464 0.000491448 15 8 0.001871918 -0.003626932 0.002549188 16 1 -0.000031679 0.000460835 0.000004233 17 1 0.000072156 -0.000113013 0.000098251 18 1 -0.000646298 -0.000571528 -0.001635770 19 1 0.000444495 0.000367943 0.001091810 ------------------------------------------------------------------- Cartesian Forces: Max 0.004648373 RMS 0.001416470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004658706 RMS 0.000822729 Search for a saddle point. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.34562 0.00102 0.00356 0.00964 0.01435 Eigenvalues --- 0.01472 0.01614 0.01924 0.02258 0.02549 Eigenvalues --- 0.02730 0.02893 0.03348 0.03970 0.05620 Eigenvalues --- 0.07161 0.08753 0.09588 0.10478 0.10600 Eigenvalues --- 0.10735 0.10962 0.11069 0.11311 0.11413 Eigenvalues --- 0.12783 0.15100 0.15314 0.16018 0.18786 Eigenvalues --- 0.22332 0.25014 0.26309 0.26460 0.26558 Eigenvalues --- 0.27132 0.27518 0.27703 0.28110 0.28127 Eigenvalues --- 0.40445 0.41696 0.42987 0.45590 0.53362 Eigenvalues --- 0.62632 0.63413 0.65797 0.69360 0.72892 Eigenvalues --- 1.66549 Eigenvectors required to have negative eigenvalues: A28 R19 A29 D18 D16 1 -0.37861 0.36805 -0.32942 0.26963 0.25593 D17 R8 D15 R1 D20 1 0.24176 -0.22850 0.22806 0.22097 0.15867 RFO step: Lambda0=9.176554410D-05 Lambda=-3.98564030D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04386918 RMS(Int)= 0.00053775 Iteration 2 RMS(Cart)= 0.00062708 RMS(Int)= 0.00005014 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54244 -0.00338 0.00000 -0.00406 -0.00406 2.53838 R2 2.03919 -0.00043 0.00000 -0.00057 -0.00057 2.03863 R3 2.05147 -0.00013 0.00000 -0.00040 -0.00040 2.05107 R4 2.80952 0.00017 0.00000 0.00363 0.00363 2.81315 R5 2.78467 -0.00028 0.00000 0.00238 0.00243 2.78710 R6 2.53589 0.00097 0.00000 0.00015 0.00015 2.53605 R7 2.78422 0.00032 0.00000 0.00128 0.00122 2.78544 R8 6.93705 0.00180 0.00000 0.10006 0.10006 7.03711 R9 2.05135 -0.00011 0.00000 -0.00021 -0.00021 2.05114 R10 2.03891 -0.00001 0.00000 0.00000 0.00000 2.03890 R11 2.05915 -0.00004 0.00000 -0.00017 -0.00017 2.05898 R12 2.54557 -0.00024 0.00000 -0.00066 -0.00060 2.54497 R13 2.54514 0.00004 0.00000 -0.00002 -0.00008 2.54506 R14 2.05915 0.00005 0.00000 -0.00003 -0.00003 2.05913 R15 2.75717 -0.00030 0.00000 -0.00005 -0.00004 2.75713 R16 2.05696 -0.00003 0.00000 -0.00014 -0.00014 2.05682 R17 2.05659 0.00004 0.00000 0.00062 0.00062 2.05721 R18 2.66491 0.00115 0.00000 0.00243 0.00243 2.66734 R19 2.66983 -0.00466 0.00000 -0.00520 -0.00520 2.66463 A1 2.15458 0.00010 0.00000 0.00238 0.00227 2.15685 A2 2.15166 0.00004 0.00000 0.00316 0.00306 2.15472 A3 1.97693 -0.00013 0.00000 -0.00542 -0.00553 1.97140 A4 2.13787 0.00038 0.00000 0.00337 0.00332 2.14118 A5 2.10151 -0.00026 0.00000 0.00078 0.00073 2.10224 A6 2.04273 -0.00010 0.00000 -0.00313 -0.00326 2.03947 A7 2.14263 0.00041 0.00000 -0.00285 -0.00279 2.13984 A8 2.04167 -0.00012 0.00000 0.00054 0.00043 2.04209 A9 1.48157 0.00028 0.00000 -0.00511 -0.00503 1.47654 A10 2.09819 -0.00028 0.00000 0.00245 0.00250 2.10069 A11 0.83069 0.00044 0.00000 -0.00194 -0.00195 0.82874 A12 2.53856 -0.00068 0.00000 0.00522 0.00524 2.54380 A13 2.15527 -0.00005 0.00000 -0.00076 -0.00078 2.15449 A14 2.15696 0.00008 0.00000 0.00035 0.00034 2.15730 A15 1.97087 -0.00002 0.00000 0.00055 0.00053 1.97139 A16 2.03111 -0.00004 0.00000 -0.00056 -0.00057 2.03054 A17 2.12856 0.00019 0.00000 0.00002 0.00002 2.12858 A18 2.12329 -0.00015 0.00000 0.00069 0.00068 2.12397 A19 2.12959 -0.00006 0.00000 -0.00167 -0.00189 2.12769 A20 2.03206 0.00000 0.00000 -0.00073 -0.00062 2.03144 A21 2.12104 0.00006 0.00000 0.00242 0.00253 2.12357 A22 2.10620 -0.00001 0.00000 -0.00018 -0.00036 2.10584 A23 2.13099 -0.00012 0.00000 -0.00061 -0.00055 2.13044 A24 2.04585 0.00013 0.00000 0.00097 0.00103 2.04688 A25 2.10593 0.00005 0.00000 0.00204 0.00200 2.10792 A26 2.13032 -0.00005 0.00000 -0.00122 -0.00120 2.12912 A27 2.04693 0.00000 0.00000 -0.00083 -0.00081 2.04612 A28 2.35363 0.00321 0.00000 -0.00402 -0.00402 2.34960 A29 1.82098 0.00062 0.00000 0.02254 0.02254 1.84352 D1 3.12739 0.00041 0.00000 0.00975 0.00977 3.13716 D2 0.03708 -0.00017 0.00000 -0.01469 -0.01471 0.02238 D3 -0.01955 0.00023 0.00000 0.03856 0.03858 0.01903 D4 -3.10986 -0.00035 0.00000 0.01412 0.01410 -3.09576 D5 0.25830 -0.00038 0.00000 -0.00696 -0.00696 0.25134 D6 -2.92346 -0.00027 0.00000 -0.00276 -0.00277 -2.92623 D7 -0.27185 -0.00102 0.00000 0.00007 0.00008 -0.27177 D8 -2.93295 0.00018 0.00000 0.01680 0.01679 -2.91616 D9 0.16847 0.00029 0.00000 0.02100 0.02099 0.18946 D10 2.82008 -0.00047 0.00000 0.02383 0.02384 2.84392 D11 -0.15178 0.00009 0.00000 0.01554 0.01551 -0.13626 D12 2.96778 0.00035 0.00000 0.02339 0.02337 2.99115 D13 3.03838 -0.00048 0.00000 -0.00778 -0.00776 3.03062 D14 -0.12524 -0.00021 0.00000 0.00007 0.00009 -0.12515 D15 0.06510 -0.00124 0.00000 -0.00284 -0.00285 0.06226 D16 -3.09247 -0.00089 0.00000 0.00851 0.00850 -3.08397 D17 -3.03506 -0.00136 0.00000 -0.00713 -0.00713 -3.04219 D18 0.09055 -0.00100 0.00000 0.00422 0.00422 0.09477 D19 0.81572 -0.00056 0.00000 -0.01282 -0.01282 0.80291 D20 -2.34185 -0.00021 0.00000 -0.00146 -0.00147 -2.34332 D21 -0.11406 -0.00032 0.00000 -0.04140 -0.04141 -0.15547 D22 3.06098 -0.00052 0.00000 -0.04206 -0.04207 3.01890 D23 2.98844 -0.00020 0.00000 -0.03744 -0.03744 2.95100 D24 -0.11971 -0.00040 0.00000 -0.03809 -0.03811 -0.15781 D25 -2.28282 0.00034 0.00000 -0.03873 -0.03871 -2.32153 D26 0.89222 0.00015 0.00000 -0.03938 -0.03938 0.85285 D27 -1.85426 0.00008 0.00000 -0.00693 -0.00688 -1.86114 D28 1.90099 0.00039 0.00000 -0.01285 -0.01286 1.88814 D29 0.45502 -0.00046 0.00000 -0.00913 -0.00917 0.44585 D30 0.01572 0.00011 0.00000 -0.00364 -0.00365 0.01207 D31 -3.12119 -0.00013 0.00000 0.00008 0.00007 -3.12112 D32 3.13412 0.00039 0.00000 0.00460 0.00461 3.13873 D33 -0.00279 0.00015 0.00000 0.00833 0.00833 0.00554 D34 0.00423 0.00024 0.00000 0.03895 0.03893 0.04316 D35 -3.11869 -0.00006 0.00000 0.02757 0.02755 -3.09113 D36 3.11069 0.00044 0.00000 0.03957 0.03956 -3.13294 D37 -0.01223 0.00015 0.00000 0.02819 0.02819 0.01595 D38 0.04887 -0.00011 0.00000 -0.01583 -0.01585 0.03302 D39 -3.09719 0.00011 0.00000 -0.01938 -0.01939 -3.11659 D40 -3.11052 0.00016 0.00000 -0.00500 -0.00502 -3.11553 D41 0.02661 0.00039 0.00000 -0.00856 -0.00857 0.01804 D42 -1.95088 0.00018 0.00000 -0.05504 -0.05504 -2.00592 Item Value Threshold Converged? Maximum Force 0.004659 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.274780 0.001800 NO RMS Displacement 0.043741 0.001200 NO Predicted change in Energy=-1.599511D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.834443 0.000187 -0.511567 2 6 0 -0.625962 0.490986 -0.832538 3 6 0 -0.427599 1.883294 -1.320619 4 6 0 -1.373445 2.829162 -1.212336 5 1 0 0.439354 -1.340417 -0.285213 6 6 0 0.574619 -0.360971 -0.742971 7 6 0 0.888663 2.208660 -1.898758 8 6 0 1.927922 1.354981 -1.827981 9 6 0 1.770247 0.040196 -1.215458 10 1 0 0.985766 3.191256 -2.359623 11 1 0 2.913245 1.610978 -2.213035 12 1 0 2.652540 -0.595632 -1.166489 13 16 0 -4.279756 1.746985 -3.278545 14 8 0 -4.108883 1.836820 -1.880314 15 8 0 -4.822234 2.594233 -4.266552 16 1 0 -1.995292 -1.007097 -0.160418 17 1 0 -2.754106 0.569995 -0.598700 18 1 0 -2.325018 2.669413 -0.715226 19 1 0 -1.266803 3.828090 -1.605886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343254 0.000000 3 C 2.485934 1.488656 0.000000 4 C 2.950711 2.483958 1.342019 0.000000 5 H 2.649265 2.188263 3.495138 4.640171 0.000000 6 C 2.446950 1.474872 2.524846 3.767255 1.089565 7 C 3.770538 2.526128 1.473992 2.444040 3.924456 8 C 4.209965 2.873973 2.466782 3.667595 3.444000 9 C 3.672990 2.468128 2.870296 4.202516 2.131367 10 H 4.642393 3.495871 2.188125 2.648255 5.013761 11 H 5.294354 3.960574 3.468689 4.567394 4.306665 12 H 4.573504 3.469991 3.956777 5.285818 2.495905 13 S 4.084976 4.572821 4.323329 3.726523 6.384519 14 O 3.227966 3.878124 3.723879 2.985559 5.772836 15 O 5.454895 5.815910 5.338237 4.612762 7.682242 16 H 1.078796 2.138004 3.486846 4.026178 2.460524 17 H 1.085382 2.142410 2.767410 2.717832 3.734452 18 H 2.721564 2.765159 2.141188 1.085417 4.889315 19 H 4.021516 3.484970 2.137258 1.078940 5.600769 6 7 8 9 10 6 C 0.000000 7 C 2.835044 0.000000 8 C 2.439911 1.346788 0.000000 9 C 1.346739 2.438509 1.459008 0.000000 10 H 3.924401 1.089642 2.131246 3.442921 0.000000 11 H 3.393942 2.134228 1.088422 2.183795 2.496787 12 H 2.133586 3.392865 2.183468 1.088630 4.306068 13 S 5.868354 5.369312 6.386946 6.616041 5.536792 14 O 5.297077 5.011394 6.056230 6.183370 5.293362 15 O 7.090478 6.194309 7.283336 7.700201 6.142124 16 H 2.713170 4.656191 4.873581 4.048360 5.599052 17 H 3.459469 4.200612 4.903950 4.596830 4.894742 18 H 4.194270 3.455545 4.588405 4.892261 3.733317 19 H 4.656576 2.711893 4.046217 4.870755 2.459217 11 12 13 14 15 11 H 0.000000 12 H 2.456085 0.000000 13 S 7.272763 7.616125 0.000000 14 O 7.033633 7.221025 1.411495 0.000000 15 O 8.063583 8.698154 1.410060 2.603205 0.000000 16 H 5.929696 4.773240 4.746204 3.938676 6.149920 17 H 5.984028 5.559936 3.300679 2.254507 4.672026 18 H 5.550056 5.969945 3.352980 2.287535 4.342080 19 H 4.770432 5.926520 4.025751 3.481075 4.608973 16 17 18 19 16 H 0.000000 17 H 1.804192 0.000000 18 H 3.732729 2.145986 0.000000 19 H 5.098933 3.720441 1.804336 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 0.517222 -1.900721 0.337541 2 6 0 1.404971 -0.902923 0.193903 3 6 0 1.108403 0.500407 0.592410 4 6 0 0.064693 0.825906 1.370701 5 1 0 2.977202 -2.202452 -0.598443 6 6 0 2.726510 -1.159241 -0.408662 7 6 0 2.046499 1.539581 0.131167 8 6 0 3.214528 1.230727 -0.463943 9 6 0 3.572271 -0.159680 -0.723735 10 1 0 1.759134 2.572458 0.325864 11 1 0 3.929864 1.994264 -0.763891 12 1 0 4.540039 -0.347129 -1.185691 13 16 0 -3.038939 -0.067979 -0.488173 14 8 0 -2.436644 -0.638066 0.654000 15 8 0 -4.056749 0.884627 -0.700009 16 1 0 0.715255 -2.921512 0.050192 17 1 0 -0.482520 -1.759452 0.735804 18 1 0 -0.604188 0.093484 1.811479 19 1 0 -0.195195 1.841170 1.627234 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0362155 0.4104626 0.3777275 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 315.6708964205 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.009875 -0.001501 0.000418 Ang= 1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146138198014E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9996 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 0.000708309 -0.000317117 -0.001652438 2 6 0.000610762 0.000162908 0.000396888 3 6 0.000907547 -0.001330549 0.000866228 4 6 -0.000077913 0.000877222 -0.000044109 5 1 0.000106836 0.000073982 0.000098873 6 6 -0.000913412 0.000725995 -0.000074778 7 6 -0.000512887 -0.000185647 -0.000166695 8 6 -0.000155032 -0.000254876 0.000125095 9 6 0.000221830 -0.000112302 -0.000212088 10 1 0.000071389 -0.000047937 0.000051912 11 1 -0.000161865 -0.000208697 -0.000541304 12 1 0.000052570 0.000172782 0.000337965 13 16 -0.001890361 0.003276978 -0.000115778 14 8 -0.000384046 -0.001627158 -0.000451847 15 8 0.001050532 -0.001967557 0.000175837 16 1 0.000208479 0.000253382 0.000431100 17 1 0.000140491 0.000559192 0.000811131 18 1 -0.000586311 -0.000471675 -0.001457941 19 1 0.000603082 0.000421075 0.001421951 ------------------------------------------------------------------- Cartesian Forces: Max 0.003276978 RMS 0.000830674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003836371 RMS 0.000615744 Search for a saddle point. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.33528 0.00101 0.00387 0.00827 0.01243 Eigenvalues --- 0.01453 0.01586 0.01923 0.02257 0.02540 Eigenvalues --- 0.02725 0.02887 0.03335 0.03966 0.05583 Eigenvalues --- 0.07162 0.08754 0.09591 0.10471 0.10594 Eigenvalues --- 0.10736 0.10964 0.11065 0.11314 0.11412 Eigenvalues --- 0.12731 0.15095 0.15259 0.15958 0.18692 Eigenvalues --- 0.22290 0.24935 0.26305 0.26459 0.26558 Eigenvalues --- 0.27102 0.27513 0.27699 0.28101 0.28115 Eigenvalues --- 0.40438 0.41694 0.42988 0.45568 0.53303 Eigenvalues --- 0.62582 0.63396 0.65795 0.69398 0.72886 Eigenvalues --- 1.66479 Eigenvectors required to have negative eigenvalues: A28 R19 A29 D18 R8 1 -0.38299 0.37022 -0.34570 0.27025 -0.25939 D16 D17 D15 R1 D20 1 0.25388 0.24852 0.23216 0.22194 0.14043 RFO step: Lambda0=6.747772755D-05 Lambda=-5.29183064D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00991086 RMS(Int)= 0.00005362 Iteration 2 RMS(Cart)= 0.00006180 RMS(Int)= 0.00000711 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53838 -0.00123 0.00000 0.00181 0.00181 2.54019 R2 2.03863 -0.00013 0.00000 0.00045 0.00045 2.03908 R3 2.05107 0.00011 0.00000 0.00006 0.00006 2.05114 R4 2.81315 -0.00121 0.00000 -0.00056 -0.00056 2.81260 R5 2.78710 -0.00090 0.00000 -0.00106 -0.00106 2.78604 R6 2.53605 0.00062 0.00000 0.00131 0.00131 2.53736 R7 2.78544 -0.00036 0.00000 -0.00048 -0.00048 2.78496 R8 7.03711 0.00127 0.00000 -0.00560 -0.00560 7.03151 R9 2.05114 -0.00008 0.00000 -0.00045 -0.00045 2.05069 R10 2.03890 -0.00007 0.00000 -0.00014 -0.00014 2.03877 R11 2.05898 -0.00004 0.00000 0.00008 0.00008 2.05906 R12 2.54497 -0.00006 0.00000 -0.00042 -0.00042 2.54455 R13 2.54506 -0.00002 0.00000 -0.00028 -0.00028 2.54478 R14 2.05913 -0.00006 0.00000 0.00003 0.00003 2.05916 R15 2.75713 -0.00031 0.00000 -0.00014 -0.00014 2.75698 R16 2.05682 0.00000 0.00000 0.00016 0.00016 2.05698 R17 2.05721 -0.00004 0.00000 -0.00031 -0.00031 2.05690 R18 2.66734 -0.00004 0.00000 0.00103 0.00103 2.66837 R19 2.66463 -0.00171 0.00000 0.00289 0.00289 2.66752 A1 2.15685 -0.00001 0.00000 -0.00123 -0.00123 2.15562 A2 2.15472 -0.00023 0.00000 0.00028 0.00027 2.15499 A3 1.97140 0.00026 0.00000 0.00107 0.00107 1.97247 A4 2.14118 -0.00039 0.00000 -0.00096 -0.00096 2.14022 A5 2.10224 0.00009 0.00000 -0.00126 -0.00126 2.10098 A6 2.03947 0.00030 0.00000 0.00230 0.00230 2.04177 A7 2.13984 0.00034 0.00000 0.00100 0.00098 2.14082 A8 2.04209 -0.00007 0.00000 -0.00340 -0.00341 2.03868 A9 1.47654 0.00027 0.00000 0.00423 0.00423 1.48077 A10 2.10069 -0.00028 0.00000 0.00223 0.00225 2.10294 A11 0.82874 0.00034 0.00000 0.00280 0.00283 0.83157 A12 2.54380 -0.00050 0.00000 -0.00423 -0.00424 2.53956 A13 2.15449 0.00000 0.00000 -0.00006 -0.00006 2.15442 A14 2.15730 0.00003 0.00000 -0.00032 -0.00032 2.15697 A15 1.97139 -0.00003 0.00000 0.00040 0.00039 1.97179 A16 2.03054 0.00001 0.00000 0.00032 0.00032 2.03086 A17 2.12858 0.00013 0.00000 0.00030 0.00030 2.12888 A18 2.12397 -0.00014 0.00000 -0.00062 -0.00062 2.12334 A19 2.12769 0.00000 0.00000 0.00129 0.00128 2.12897 A20 2.03144 0.00007 0.00000 -0.00005 -0.00005 2.03139 A21 2.12357 -0.00007 0.00000 -0.00124 -0.00124 2.12233 A22 2.10584 -0.00006 0.00000 0.00075 0.00074 2.10657 A23 2.13044 0.00000 0.00000 -0.00091 -0.00091 2.12953 A24 2.04688 0.00005 0.00000 0.00018 0.00018 2.04707 A25 2.10792 -0.00032 0.00000 -0.00191 -0.00192 2.10601 A26 2.12912 0.00016 0.00000 0.00116 0.00116 2.13027 A27 2.04612 0.00016 0.00000 0.00073 0.00073 2.04685 A28 2.34960 0.00384 0.00000 0.00134 0.00134 2.35095 A29 1.84352 0.00047 0.00000 -0.00288 -0.00288 1.84064 D1 3.13716 0.00057 0.00000 0.00469 0.00468 -3.14134 D2 0.02238 0.00030 0.00000 0.00114 0.00114 0.02351 D3 0.01903 -0.00069 0.00000 -0.00230 -0.00230 0.01673 D4 -3.09576 -0.00095 0.00000 -0.00585 -0.00584 -3.10160 D5 0.25134 -0.00007 0.00000 0.00540 0.00540 0.25674 D6 -2.92623 -0.00015 0.00000 0.00014 0.00014 -2.92609 D7 -0.27177 -0.00063 0.00000 -0.00433 -0.00434 -0.27611 D8 -2.91616 0.00019 0.00000 0.00878 0.00878 -2.90737 D9 0.18946 0.00011 0.00000 0.00352 0.00352 0.19299 D10 2.84392 -0.00037 0.00000 -0.00095 -0.00096 2.84296 D11 -0.13626 0.00002 0.00000 0.00379 0.00379 -0.13247 D12 2.99115 0.00006 0.00000 0.00342 0.00341 2.99456 D13 3.03062 -0.00023 0.00000 0.00049 0.00049 3.03110 D14 -0.12515 -0.00019 0.00000 0.00011 0.00010 -0.12505 D15 0.06226 -0.00117 0.00000 -0.00363 -0.00364 0.05862 D16 -3.08397 -0.00114 0.00000 0.00115 0.00114 -3.08282 D17 -3.04219 -0.00109 0.00000 0.00191 0.00192 -3.04026 D18 0.09477 -0.00106 0.00000 0.00669 0.00670 0.10148 D19 0.80291 -0.00055 0.00000 0.00981 0.00981 0.81271 D20 -2.34332 -0.00052 0.00000 0.01459 0.01459 -2.32873 D21 -0.15547 0.00013 0.00000 -0.00866 -0.00866 -0.16413 D22 3.01890 -0.00010 0.00000 -0.00832 -0.00831 3.01059 D23 2.95100 0.00006 0.00000 -0.01382 -0.01382 2.93718 D24 -0.15781 -0.00016 0.00000 -0.01348 -0.01347 -0.17128 D25 -2.32153 0.00041 0.00000 -0.00478 -0.00479 -2.32632 D26 0.85285 0.00019 0.00000 -0.00444 -0.00445 0.84840 D27 -1.86114 -0.00004 0.00000 0.01594 0.01595 -1.84519 D28 1.88814 0.00027 0.00000 0.02544 0.02543 1.91356 D29 0.44585 -0.00026 0.00000 0.01158 0.01158 0.45744 D30 0.01207 0.00002 0.00000 0.00030 0.00030 0.01237 D31 -3.12112 -0.00006 0.00000 0.00319 0.00319 -3.11793 D32 3.13873 0.00006 0.00000 -0.00009 -0.00009 3.13863 D33 0.00554 -0.00002 0.00000 0.00280 0.00280 0.00834 D34 0.04316 -0.00027 0.00000 0.00988 0.00988 0.05304 D35 -3.09113 -0.00035 0.00000 0.00697 0.00698 -3.08416 D36 -3.13294 -0.00003 0.00000 0.00954 0.00954 -3.12339 D37 0.01595 -0.00011 0.00000 0.00663 0.00664 0.02259 D38 0.03302 0.00019 0.00000 -0.00546 -0.00545 0.02757 D39 -3.11659 0.00027 0.00000 -0.00821 -0.00820 -3.12479 D40 -3.11553 0.00027 0.00000 -0.00269 -0.00268 -3.11821 D41 0.01804 0.00034 0.00000 -0.00544 -0.00543 0.01261 D42 -2.00592 0.00019 0.00000 0.00950 0.00950 -1.99641 Item Value Threshold Converged? Maximum Force 0.003836 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.040128 0.001800 NO RMS Displacement 0.009913 0.001200 NO Predicted change in Energy= 7.254619D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.834816 0.000437 -0.508927 2 6 0 -0.626542 0.491506 -0.834246 3 6 0 -0.430797 1.884759 -1.319787 4 6 0 -1.373769 2.833076 -1.199916 5 1 0 0.437456 -1.341622 -0.291198 6 6 0 0.572947 -0.361258 -0.747014 7 6 0 0.883939 2.207007 -1.902477 8 6 0 1.924643 1.355545 -1.829115 9 6 0 1.768534 0.039320 -1.219470 10 1 0 0.979683 3.186826 -2.369538 11 1 0 2.909930 1.614148 -2.212751 12 1 0 2.650044 -0.597659 -1.175267 13 16 0 -4.274633 1.740330 -3.280504 14 8 0 -4.108751 1.848068 -1.882386 15 8 0 -4.800999 2.580210 -4.285557 16 1 0 -1.993018 -1.006706 -0.155442 17 1 0 -2.754390 0.571525 -0.588716 18 1 0 -2.322114 2.673225 -0.697226 19 1 0 -1.268531 3.832383 -1.592687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344212 0.000000 3 C 2.485847 1.488361 0.000000 4 C 2.951928 2.484957 1.342710 0.000000 5 H 2.647970 2.188002 3.495911 4.640518 0.000000 6 C 2.446392 1.474310 2.525898 3.768102 1.089606 7 C 3.768629 2.523017 1.473737 2.445976 3.922797 8 C 4.208651 2.871389 2.467302 3.668584 3.442618 9 C 3.672943 2.467642 2.872762 4.204702 2.130835 10 H 4.640728 3.493112 2.187878 2.651771 5.012020 11 H 5.293363 3.958186 3.468583 4.567460 4.306050 12 H 4.573368 3.469668 3.959150 5.287875 2.496118 13 S 4.081860 4.566433 4.317447 3.733358 6.374807 14 O 3.235878 3.881318 3.720915 2.985990 5.777023 15 O 5.451276 5.805198 5.327111 4.618553 7.666621 16 H 1.079035 2.138380 3.486660 4.027198 2.457194 17 H 1.085414 2.143460 2.767333 2.719245 3.733166 18 H 2.723364 2.766520 2.141575 1.085177 4.888669 19 H 4.022316 3.485518 2.137642 1.078869 5.601302 6 7 8 9 10 6 C 0.000000 7 C 2.833337 0.000000 8 C 2.438326 1.346639 0.000000 9 C 1.346516 2.438827 1.458932 0.000000 10 H 3.922616 1.089659 2.130399 3.442635 0.000000 11 H 3.392949 2.133634 1.088505 2.183913 2.494745 12 H 2.133920 3.393246 2.183742 1.088465 4.305661 13 S 5.859546 5.359814 6.378528 6.607660 5.525400 14 O 5.299857 5.005616 6.053698 6.184941 5.284103 15 O 7.074801 6.175505 7.264171 7.682173 6.120081 16 H 2.711224 4.653704 4.871291 4.046677 5.596863 17 H 3.459236 4.199786 4.903735 4.597600 4.894325 18 H 4.194275 3.456699 4.588290 4.893219 3.736613 19 H 4.657556 2.714947 4.048084 4.873436 2.464692 11 12 13 14 15 11 H 0.000000 12 H 2.456828 0.000000 13 S 7.264569 7.605877 0.000000 14 O 7.030344 7.222389 1.412041 0.000000 15 O 8.042899 8.677027 1.411591 2.605853 0.000000 16 H 5.927924 4.771308 4.745312 3.950746 6.148868 17 H 5.984068 5.560480 3.304992 2.266591 4.678681 18 H 5.549121 5.970726 3.369859 2.297294 4.362298 19 H 4.771224 5.929143 4.032625 3.476821 4.614956 16 17 18 19 16 H 0.000000 17 H 1.805056 0.000000 18 H 3.734130 2.148436 0.000000 19 H 5.099738 3.721414 1.804311 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 0.517826 -1.903575 0.335565 2 6 0 1.403254 -0.902615 0.190640 3 6 0 1.104870 0.497776 0.596952 4 6 0 0.068020 0.817479 1.387904 5 1 0 2.972723 -2.198624 -0.612154 6 6 0 2.722494 -1.156312 -0.416676 7 6 0 2.039692 1.538119 0.132522 8 6 0 3.208740 1.232609 -0.461976 9 6 0 3.567516 -0.155884 -0.730022 10 1 0 1.749462 2.570718 0.324516 11 1 0 3.923203 1.998690 -0.757789 12 1 0 4.532693 -0.340230 -1.198219 13 16 0 -3.035163 -0.070698 -0.488090 14 8 0 -2.439747 -0.632084 0.662642 15 8 0 -4.042960 0.891121 -0.715771 16 1 0 0.719077 -2.923439 0.046269 17 1 0 -0.479190 -1.766687 0.742191 18 1 0 -0.595117 0.081689 1.831156 19 1 0 -0.193062 1.831182 1.649051 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0248725 0.4113168 0.3789054 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 315.6743122858 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001086 0.000050 0.000009 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.145827815836E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9996 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 0.001571411 0.000117081 -0.001477224 2 6 -0.001107570 -0.000151463 0.001042750 3 6 0.000692186 -0.001058021 0.001119379 4 6 0.000590067 0.000047872 -0.000537143 5 1 0.000050485 0.000044564 0.000095010 6 6 -0.000872278 0.000332934 -0.000059642 7 6 -0.000661096 0.000432596 -0.000359528 8 6 0.000097802 -0.000403173 -0.000168842 9 6 0.000331915 0.000186781 -0.000298836 10 1 0.000069323 0.000094055 0.000193014 11 1 -0.000167228 -0.000278111 -0.000598413 12 1 0.000106166 0.000194833 0.000462666 13 16 -0.002253617 0.004117007 -0.000705301 14 8 -0.000481267 -0.001594466 -0.001073993 15 8 0.001597817 -0.002850269 0.001465157 16 1 0.000135185 0.000351258 0.000226990 17 1 0.000255308 0.000432218 0.000583748 18 1 -0.000633966 -0.000476162 -0.001417277 19 1 0.000679358 0.000460465 0.001507485 ------------------------------------------------------------------- Cartesian Forces: Max 0.004117007 RMS 0.001017341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003470478 RMS 0.000688327 Search for a saddle point. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.30801 0.00206 0.00409 0.00732 0.01174 Eigenvalues --- 0.01432 0.01581 0.01926 0.02257 0.02528 Eigenvalues --- 0.02732 0.02878 0.03318 0.03982 0.05320 Eigenvalues --- 0.07191 0.08750 0.09642 0.10430 0.10600 Eigenvalues --- 0.10739 0.10964 0.11086 0.11314 0.11417 Eigenvalues --- 0.12770 0.15088 0.15227 0.15928 0.18496 Eigenvalues --- 0.22287 0.24971 0.26310 0.26460 0.26558 Eigenvalues --- 0.27116 0.27512 0.27705 0.28099 0.28114 Eigenvalues --- 0.40465 0.41693 0.42989 0.45581 0.53198 Eigenvalues --- 0.62453 0.63376 0.65809 0.69453 0.72875 Eigenvalues --- 1.66654 Eigenvectors required to have negative eigenvalues: A28 R19 A29 R8 D15 1 -0.38804 0.36401 -0.35429 -0.26339 0.25732 D16 D17 D18 R1 D28 1 0.25191 0.24986 0.24444 0.21746 -0.17679 RFO step: Lambda0=9.564001346D-05 Lambda=-2.40830466D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05684556 RMS(Int)= 0.00142115 Iteration 2 RMS(Cart)= 0.00157631 RMS(Int)= 0.00018942 Iteration 3 RMS(Cart)= 0.00000357 RMS(Int)= 0.00018941 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54019 -0.00225 0.00000 -0.00248 -0.00248 2.53771 R2 2.03908 -0.00027 0.00000 0.00001 0.00001 2.03909 R3 2.05114 -0.00003 0.00000 -0.00003 -0.00003 2.05110 R4 2.81260 -0.00109 0.00000 0.00156 0.00162 2.81421 R5 2.78604 -0.00062 0.00000 0.00167 0.00166 2.78771 R6 2.53736 -0.00046 0.00000 -0.00034 -0.00034 2.53701 R7 2.78496 -0.00023 0.00000 0.00111 0.00115 2.78611 R8 7.03151 0.00117 0.00000 0.07817 0.07817 7.10968 R9 2.05069 -0.00003 0.00000 0.00046 0.00046 2.05114 R10 2.03877 -0.00006 0.00000 -0.00025 -0.00025 2.03852 R11 2.05906 -0.00001 0.00000 0.00007 0.00007 2.05913 R12 2.54455 0.00040 0.00000 -0.00037 -0.00041 2.54413 R13 2.54478 0.00020 0.00000 0.00003 0.00003 2.54481 R14 2.05916 0.00001 0.00000 0.00014 0.00014 2.05930 R15 2.75698 -0.00017 0.00000 -0.00039 -0.00043 2.75655 R16 2.05698 -0.00001 0.00000 0.00004 0.00004 2.05701 R17 2.05690 -0.00001 0.00000 0.00022 0.00022 2.05712 R18 2.66837 -0.00077 0.00000 0.00199 0.00199 2.67036 R19 2.66752 -0.00333 0.00000 -0.00293 -0.00293 2.66459 A1 2.15562 0.00012 0.00000 0.00113 0.00113 2.15674 A2 2.15499 -0.00034 0.00000 0.00367 0.00367 2.15866 A3 1.97247 0.00023 0.00000 -0.00488 -0.00488 1.96759 A4 2.14022 -0.00039 0.00000 0.00230 0.00225 2.14247 A5 2.10098 0.00040 0.00000 -0.00236 -0.00242 2.09856 A6 2.04177 -0.00001 0.00000 -0.00001 0.00009 2.04186 A7 2.14082 0.00006 0.00000 0.00198 0.00140 2.14222 A8 2.03868 0.00044 0.00000 0.00098 0.00066 2.03934 A9 1.48077 -0.00008 0.00000 -0.01079 -0.01075 1.47002 A10 2.10294 -0.00050 0.00000 -0.00237 -0.00159 2.10135 A11 0.83157 0.00042 0.00000 -0.01902 -0.01799 0.81358 A12 2.53956 -0.00060 0.00000 0.03224 0.03184 2.57139 A13 2.15442 -0.00001 0.00000 -0.00129 -0.00130 2.15312 A14 2.15697 0.00002 0.00000 -0.00006 -0.00008 2.15690 A15 1.97179 -0.00001 0.00000 0.00135 0.00133 1.97312 A16 2.03086 0.00002 0.00000 -0.00063 -0.00062 2.03024 A17 2.12888 0.00002 0.00000 0.00069 0.00067 2.12956 A18 2.12334 -0.00004 0.00000 -0.00005 -0.00004 2.12330 A19 2.12897 -0.00021 0.00000 0.00111 0.00117 2.13014 A20 2.03139 0.00012 0.00000 -0.00026 -0.00029 2.03110 A21 2.12233 0.00010 0.00000 -0.00081 -0.00085 2.12149 A22 2.10657 -0.00018 0.00000 0.00021 0.00019 2.10677 A23 2.12953 0.00011 0.00000 -0.00022 -0.00022 2.12932 A24 2.04707 0.00007 0.00000 0.00001 0.00002 2.04709 A25 2.10601 -0.00007 0.00000 0.00037 0.00030 2.10631 A26 2.13027 0.00002 0.00000 -0.00029 -0.00027 2.13000 A27 2.04685 0.00004 0.00000 -0.00001 0.00002 2.04687 A28 2.35095 0.00347 0.00000 -0.00453 -0.00453 2.34641 A29 1.84064 0.00041 0.00000 0.00812 0.00812 1.84876 D1 -3.14134 0.00037 0.00000 -0.00468 -0.00469 3.13715 D2 0.02351 0.00020 0.00000 -0.00115 -0.00113 0.02238 D3 0.01673 -0.00053 0.00000 0.00122 0.00120 0.01793 D4 -3.10160 -0.00070 0.00000 0.00474 0.00476 -3.09685 D5 0.25674 -0.00005 0.00000 -0.03238 -0.03231 0.22442 D6 -2.92609 -0.00004 0.00000 -0.01611 -0.01599 -2.94208 D7 -0.27611 -0.00059 0.00000 0.01840 0.01800 -0.25811 D8 -2.90737 0.00013 0.00000 -0.03582 -0.03579 -2.94317 D9 0.19299 0.00013 0.00000 -0.01956 -0.01947 0.17351 D10 2.84296 -0.00042 0.00000 0.01495 0.01452 2.85748 D11 -0.13247 -0.00005 0.00000 0.00625 0.00619 -0.12628 D12 2.99456 -0.00001 0.00000 0.00702 0.00689 3.00145 D13 3.03110 -0.00021 0.00000 0.00955 0.00952 3.04062 D14 -0.12505 -0.00016 0.00000 0.01032 0.01022 -0.11483 D15 0.05862 -0.00108 0.00000 0.01026 0.01035 0.06897 D16 -3.08282 -0.00113 0.00000 -0.00136 -0.00127 -3.08410 D17 -3.04026 -0.00111 0.00000 -0.00667 -0.00659 -3.04685 D18 0.10148 -0.00116 0.00000 -0.01829 -0.01821 0.08326 D19 0.81271 -0.00058 0.00000 -0.05524 -0.05541 0.75731 D20 -2.32873 -0.00063 0.00000 -0.06686 -0.06703 -2.39576 D21 -0.16413 0.00015 0.00000 0.02428 0.02427 -0.13986 D22 3.01059 -0.00006 0.00000 0.02306 0.02310 3.03369 D23 2.93718 0.00017 0.00000 0.04028 0.04026 2.97744 D24 -0.17128 -0.00004 0.00000 0.03905 0.03909 -0.13219 D25 -2.32632 0.00037 0.00000 -0.00328 -0.00356 -2.32988 D26 0.84840 0.00016 0.00000 -0.00450 -0.00473 0.84367 D27 -1.84519 -0.00017 0.00000 -0.07336 -0.07325 -1.91844 D28 1.91356 0.00019 0.00000 -0.12305 -0.12347 1.79010 D29 0.45744 -0.00009 0.00000 -0.05329 -0.05300 0.40444 D30 0.01237 -0.00002 0.00000 -0.00376 -0.00375 0.00862 D31 -3.11793 -0.00011 0.00000 -0.01111 -0.01107 -3.12900 D32 3.13863 0.00003 0.00000 -0.00296 -0.00302 3.13562 D33 0.00834 -0.00007 0.00000 -0.01031 -0.01034 -0.00200 D34 0.05304 -0.00039 0.00000 -0.01830 -0.01834 0.03470 D35 -3.08416 -0.00039 0.00000 -0.01751 -0.01750 -3.10165 D36 -3.12339 -0.00017 0.00000 -0.01700 -0.01710 -3.14049 D37 0.02259 -0.00017 0.00000 -0.01621 -0.01625 0.00634 D38 0.02757 0.00028 0.00000 0.00762 0.00767 0.03524 D39 -3.12479 0.00037 0.00000 0.01463 0.01466 -3.11014 D40 -3.11821 0.00028 0.00000 0.00687 0.00687 -3.11135 D41 0.01261 0.00037 0.00000 0.01387 0.01385 0.02646 D42 -1.99641 0.00019 0.00000 -0.07315 -0.07315 -2.06956 Item Value Threshold Converged? Maximum Force 0.003470 0.000450 NO RMS Force 0.000688 0.000300 NO Maximum Displacement 0.283574 0.001800 NO RMS Displacement 0.056641 0.001200 NO Predicted change in Energy=-7.658706D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.822976 -0.005597 -0.525245 2 6 0 -0.614381 0.487976 -0.839993 3 6 0 -0.415864 1.878431 -1.334958 4 6 0 -1.373922 2.816557 -1.268404 5 1 0 0.444970 -1.343493 -0.280851 6 6 0 0.586001 -0.363037 -0.734876 7 6 0 0.912141 2.206048 -1.885200 8 6 0 1.951187 1.353673 -1.799643 9 6 0 1.788008 0.039187 -1.188649 10 1 0 1.018324 3.190768 -2.339704 11 1 0 2.940589 1.610872 -2.173566 12 1 0 2.671663 -0.593013 -1.121704 13 16 0 -4.327830 1.792948 -3.273628 14 8 0 -4.138845 1.812900 -1.873372 15 8 0 -4.951060 2.656152 -4.198114 16 1 0 -1.982427 -1.011718 -0.169403 17 1 0 -2.746297 0.557045 -0.620119 18 1 0 -2.337517 2.653265 -0.796222 19 1 0 -1.262946 3.812156 -1.668578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342900 0.000000 3 C 2.486998 1.489216 0.000000 4 C 2.952708 2.486509 1.342529 0.000000 5 H 2.644480 2.188411 3.497566 4.646465 0.000000 6 C 2.444356 1.475191 2.527451 3.773031 1.089643 7 C 3.771168 2.524776 1.474345 2.445249 3.923190 8 C 4.209039 2.872716 2.468650 3.671320 3.442400 9 C 3.671691 2.468693 2.874243 4.209269 2.130646 10 H 4.645642 3.495704 2.188296 2.647746 5.012697 11 H 5.293532 3.959435 3.469961 4.570339 4.305665 12 H 4.571936 3.470732 3.960598 5.292773 2.495679 13 S 4.130698 4.627659 4.366832 3.714063 6.447759 14 O 3.238461 3.904503 3.762283 3.003017 5.788809 15 O 5.509971 5.897860 5.419457 4.626537 7.775555 16 H 1.079040 2.137831 3.487922 4.029115 2.452499 17 H 1.085398 2.144337 2.772720 2.721963 3.729789 18 H 2.721714 2.767596 2.140877 1.085419 4.897133 19 H 4.024435 3.486741 2.137321 1.078736 5.605664 6 7 8 9 10 6 C 0.000000 7 C 2.833691 0.000000 8 C 2.438145 1.346655 0.000000 9 C 1.346297 2.438772 1.458703 0.000000 10 H 3.923252 1.089736 2.129981 3.442355 0.000000 11 H 3.392673 2.133540 1.088525 2.183735 2.493748 12 H 2.133661 3.393168 2.183638 1.088580 4.305120 13 S 5.936267 5.436513 6.464645 6.695243 5.604237 14 O 5.324946 5.066277 6.107767 6.224347 5.358393 15 O 7.195037 6.318963 7.422272 7.830736 6.274795 16 H 2.708758 4.655802 4.870941 4.044681 5.601393 17 H 3.458891 4.207589 4.908385 4.599057 4.905695 18 H 4.201047 3.456320 4.592251 4.899730 3.732682 19 H 4.660755 2.712473 4.048699 4.875853 2.457789 11 12 13 14 15 11 H 0.000000 12 H 2.456796 0.000000 13 S 7.353448 7.701720 0.000000 14 O 7.088676 7.261986 1.413092 0.000000 15 O 8.213984 8.838964 1.410040 2.602919 0.000000 16 H 5.927118 4.768935 4.796173 3.941081 6.204560 17 H 5.988691 5.561340 3.327133 2.255440 4.697796 18 H 5.553563 5.977971 3.292269 2.260808 4.289929 19 H 4.771831 5.931756 4.005858 3.508527 4.619208 16 17 18 19 16 H 0.000000 17 H 1.802126 0.000000 18 H 3.735116 2.142955 0.000000 19 H 5.102444 3.727646 1.805196 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 0.534346 -1.887574 0.343634 2 6 0 1.425276 -0.893609 0.196473 3 6 0 1.125358 0.518146 0.563572 4 6 0 0.053569 0.866676 1.293078 5 1 0 3.000295 -2.214841 -0.553729 6 6 0 2.755362 -1.167427 -0.379795 7 6 0 2.086689 1.541598 0.114034 8 6 0 3.262831 1.216124 -0.455383 9 6 0 3.615694 -0.179594 -0.690486 10 1 0 1.808684 2.579606 0.295079 11 1 0 3.987841 1.971268 -0.753719 12 1 0 4.592727 -0.380553 -1.126407 13 16 0 -3.075188 -0.056832 -0.482387 14 8 0 -2.447708 -0.657992 0.631930 15 8 0 -4.147703 0.844106 -0.644356 16 1 0 0.736122 -2.913870 0.078435 17 1 0 -0.472200 -1.742468 0.722974 18 1 0 -0.637177 0.146860 1.720711 19 1 0 -0.204739 1.888366 1.523509 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0948756 0.4015218 0.3685100 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 315.0608746715 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.007062 -0.000388 -0.000416 Ang= 0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146640511198E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9996 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 0.000038636 -0.000495061 -0.001393344 2 6 0.000705097 0.000477624 0.000270704 3 6 0.000852948 -0.001631001 0.000402250 4 6 0.000677899 0.000262734 0.000357946 5 1 0.000083198 0.000105379 0.000213022 6 6 -0.001285430 0.000685700 0.000077416 7 6 -0.000757646 0.000225029 -0.000010404 8 6 0.000033187 -0.000177384 -0.000010210 9 6 0.000512824 0.000117297 -0.000205692 10 1 -0.000066704 -0.000079813 -0.000089471 11 1 -0.000076240 -0.000167870 -0.000334526 12 1 -0.000005907 0.000084146 0.000120509 13 16 -0.002038212 0.003044298 0.001547928 14 8 -0.000388856 -0.001593177 -0.001933700 15 8 0.001171433 -0.001845453 -0.000079290 16 1 0.000277664 0.000209984 0.000377014 17 1 0.000258088 0.000826308 0.000684428 18 1 -0.000508536 -0.000447777 -0.001348452 19 1 0.000516558 0.000399035 0.001353871 ------------------------------------------------------------------- Cartesian Forces: Max 0.003044298 RMS 0.000874554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003974888 RMS 0.000664660 Search for a saddle point. Step number 36 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 26 27 28 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21799 0.00141 0.00314 0.00905 0.01035 Eigenvalues --- 0.01392 0.01520 0.01921 0.02254 0.02460 Eigenvalues --- 0.02732 0.02836 0.03181 0.03542 0.04809 Eigenvalues --- 0.07202 0.08732 0.09155 0.10410 0.10554 Eigenvalues --- 0.10735 0.10963 0.11043 0.11304 0.11412 Eigenvalues --- 0.12523 0.15013 0.15154 0.15881 0.18170 Eigenvalues --- 0.22184 0.24825 0.26306 0.26457 0.26557 Eigenvalues --- 0.27073 0.27506 0.27703 0.28072 0.28112 Eigenvalues --- 0.40381 0.41659 0.42992 0.45558 0.53135 Eigenvalues --- 0.62427 0.63369 0.65803 0.69445 0.72855 Eigenvalues --- 1.66789 Eigenvectors required to have negative eigenvalues: A28 R19 A29 D16 D15 1 -0.42462 0.36784 -0.33026 0.30076 0.27202 D18 R1 D3 D17 D4 1 0.21623 0.21395 0.19919 0.18749 0.13620 RFO step: Lambda0=9.957004842D-05 Lambda=-2.59126768D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06157651 RMS(Int)= 0.00121703 Iteration 2 RMS(Cart)= 0.00150473 RMS(Int)= 0.00007244 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00007242 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53771 -0.00079 0.00000 0.00115 0.00115 2.53886 R2 2.03909 -0.00011 0.00000 -0.00003 -0.00003 2.03906 R3 2.05110 0.00015 0.00000 0.00060 0.00060 2.05171 R4 2.81421 -0.00177 0.00000 0.00003 0.00006 2.81427 R5 2.78771 -0.00105 0.00000 -0.00072 -0.00071 2.78699 R6 2.53701 -0.00032 0.00000 -0.00086 -0.00086 2.53615 R7 2.78611 -0.00061 0.00000 -0.00180 -0.00178 2.78433 R8 7.10968 0.00132 0.00000 0.15496 0.15496 7.26465 R9 2.05114 -0.00007 0.00000 0.00012 0.00012 2.05126 R10 2.03852 -0.00008 0.00000 -0.00017 -0.00017 2.03834 R11 2.05913 -0.00002 0.00000 0.00009 0.00009 2.05921 R12 2.54413 0.00048 0.00000 0.00036 0.00033 2.54446 R13 2.54481 0.00008 0.00000 -0.00029 -0.00030 2.54451 R14 2.05930 -0.00004 0.00000 -0.00019 -0.00019 2.05911 R15 2.75655 -0.00013 0.00000 0.00104 0.00101 2.75756 R16 2.05701 0.00001 0.00000 0.00002 0.00002 2.05704 R17 2.05712 -0.00005 0.00000 -0.00006 -0.00006 2.05706 R18 2.67036 -0.00136 0.00000 -0.00340 -0.00340 2.66695 R19 2.66459 -0.00160 0.00000 0.00078 0.00078 2.66537 A1 2.15674 0.00010 0.00000 -0.00013 -0.00016 2.15658 A2 2.15866 -0.00060 0.00000 -0.00364 -0.00367 2.15499 A3 1.96759 0.00053 0.00000 0.00352 0.00349 1.97108 A4 2.14247 -0.00083 0.00000 -0.00108 -0.00116 2.14131 A5 2.09856 0.00070 0.00000 0.00308 0.00300 2.10156 A6 2.04186 0.00014 0.00000 -0.00160 -0.00157 2.04029 A7 2.14222 -0.00006 0.00000 -0.00406 -0.00430 2.13792 A8 2.03934 0.00054 0.00000 0.00242 0.00234 2.04168 A9 1.47002 -0.00027 0.00000 -0.01234 -0.01235 1.45767 A10 2.10135 -0.00048 0.00000 0.00187 0.00214 2.10350 A11 0.81358 0.00058 0.00000 -0.00993 -0.00953 0.80405 A12 2.57139 -0.00052 0.00000 0.02254 0.02241 2.59381 A13 2.15312 0.00002 0.00000 0.00075 0.00075 2.15388 A14 2.15690 0.00002 0.00000 -0.00041 -0.00041 2.15649 A15 1.97312 -0.00003 0.00000 -0.00034 -0.00034 1.97278 A16 2.03024 0.00004 0.00000 0.00015 0.00015 2.03039 A17 2.12956 -0.00002 0.00000 -0.00028 -0.00028 2.12928 A18 2.12330 -0.00002 0.00000 0.00016 0.00015 2.12345 A19 2.13014 -0.00021 0.00000 -0.00161 -0.00158 2.12856 A20 2.03110 0.00008 0.00000 -0.00054 -0.00057 2.03053 A21 2.12149 0.00014 0.00000 0.00240 0.00237 2.12385 A22 2.10677 -0.00025 0.00000 -0.00051 -0.00052 2.10625 A23 2.12932 0.00015 0.00000 0.00130 0.00130 2.13061 A24 2.04709 0.00010 0.00000 -0.00077 -0.00077 2.04632 A25 2.10631 -0.00020 0.00000 0.00083 0.00080 2.10711 A26 2.13000 0.00011 0.00000 -0.00025 -0.00024 2.12976 A27 2.04687 0.00010 0.00000 -0.00059 -0.00058 2.04629 A28 2.34641 0.00397 0.00000 -0.00382 -0.00382 2.34260 A29 1.84876 0.00068 0.00000 0.02133 0.02133 1.87009 D1 3.13715 0.00052 0.00000 0.01410 0.01411 -3.13192 D2 0.02238 0.00024 0.00000 -0.00423 -0.00424 0.01814 D3 0.01793 -0.00067 0.00000 0.02922 0.02923 0.04716 D4 -3.09685 -0.00094 0.00000 0.01089 0.01088 -3.08596 D5 0.22442 0.00006 0.00000 -0.02433 -0.02428 0.20015 D6 -2.94208 -0.00016 0.00000 -0.01348 -0.01342 -2.95550 D7 -0.25811 -0.00069 0.00000 0.00787 0.00775 -0.25036 D8 -2.94317 0.00033 0.00000 -0.00649 -0.00647 -2.94964 D9 0.17351 0.00012 0.00000 0.00436 0.00439 0.17790 D10 2.85748 -0.00042 0.00000 0.02572 0.02556 2.88304 D11 -0.12628 0.00001 0.00000 0.01943 0.01943 -0.10686 D12 3.00145 0.00008 0.00000 0.02129 0.02127 3.02272 D13 3.04062 -0.00023 0.00000 0.00212 0.00211 3.04273 D14 -0.11483 -0.00016 0.00000 0.00398 0.00395 -0.11088 D15 0.06897 -0.00116 0.00000 0.00030 0.00031 0.06928 D16 -3.08410 -0.00115 0.00000 0.00073 0.00074 -3.08336 D17 -3.04685 -0.00096 0.00000 -0.01093 -0.01092 -3.05777 D18 0.08326 -0.00095 0.00000 -0.01049 -0.01048 0.07278 D19 0.75731 -0.00046 0.00000 -0.04358 -0.04360 0.71371 D20 -2.39576 -0.00045 0.00000 -0.04314 -0.04316 -2.43892 D21 -0.13986 0.00011 0.00000 -0.01012 -0.01012 -0.14998 D22 3.03369 -0.00014 0.00000 -0.01875 -0.01874 3.01495 D23 2.97744 -0.00010 0.00000 0.00037 0.00040 2.97785 D24 -0.13219 -0.00034 0.00000 -0.00826 -0.00821 -0.14041 D25 -2.32988 0.00045 0.00000 -0.02338 -0.02349 -2.35337 D26 0.84367 0.00021 0.00000 -0.03202 -0.03211 0.81156 D27 -1.91844 -0.00011 0.00000 -0.04795 -0.04785 -1.96629 D28 1.79010 0.00047 0.00000 -0.07946 -0.07966 1.71044 D29 0.40444 -0.00011 0.00000 -0.03787 -0.03777 0.36667 D30 0.00862 0.00006 0.00000 -0.00667 -0.00666 0.00195 D31 -3.12900 0.00001 0.00000 -0.00360 -0.00359 -3.13260 D32 3.13562 0.00014 0.00000 -0.00472 -0.00473 3.13089 D33 -0.00200 0.00009 0.00000 -0.00165 -0.00165 -0.00366 D34 0.03470 -0.00025 0.00000 0.00756 0.00754 0.04224 D35 -3.10165 -0.00029 0.00000 0.00359 0.00358 -3.09807 D36 -3.14049 0.00000 0.00000 0.01658 0.01656 -3.12393 D37 0.00634 -0.00004 0.00000 0.01261 0.01260 0.01894 D38 0.03524 0.00012 0.00000 0.00096 0.00097 0.03621 D39 -3.11014 0.00016 0.00000 -0.00197 -0.00196 -3.11210 D40 -3.11135 0.00015 0.00000 0.00475 0.00474 -3.10660 D41 0.02646 0.00020 0.00000 0.00182 0.00181 0.02827 D42 -2.06956 0.00022 0.00000 -0.07636 -0.07636 -2.14592 Item Value Threshold Converged? Maximum Force 0.003975 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 0.367006 0.001800 NO RMS Displacement 0.061333 0.001200 NO Predicted change in Energy=-8.598664D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.812748 -0.004670 -0.553169 2 6 0 -0.598277 0.481765 -0.858877 3 6 0 -0.388994 1.872093 -1.349841 4 6 0 -1.354280 2.803660 -1.310220 5 1 0 0.451171 -1.348149 -0.277233 6 6 0 0.600753 -0.366676 -0.726407 7 6 0 0.947660 2.201438 -1.875018 8 6 0 1.987377 1.353616 -1.759927 9 6 0 1.812767 0.039916 -1.149126 10 1 0 1.055804 3.179599 -2.342791 11 1 0 2.984852 1.611070 -2.111601 12 1 0 2.696535 -0.589195 -1.059058 13 16 0 -4.422590 1.837927 -3.273000 14 8 0 -4.195608 1.792745 -1.880815 15 8 0 -5.145272 2.699453 -4.124399 16 1 0 -1.979635 -1.006336 -0.188335 17 1 0 -2.732458 0.558338 -0.679412 18 1 0 -2.329799 2.634932 -0.865067 19 1 0 -1.238444 3.799593 -1.707930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343509 0.000000 3 C 2.486765 1.489247 0.000000 4 C 2.944493 2.483233 1.342075 0.000000 5 H 2.646961 2.188204 3.496616 4.643731 0.000000 6 C 2.446639 1.474813 2.525936 3.770149 1.089689 7 C 3.772804 2.525814 1.473405 2.445526 3.924154 8 C 4.212144 2.873608 2.466602 3.670359 3.443522 9 C 3.674440 2.468321 2.871395 4.206474 2.130930 10 H 4.644449 3.495181 2.186999 2.648780 5.013244 11 H 5.296819 3.960235 3.468609 4.570836 4.305975 12 H 4.575066 3.470276 3.957648 5.289957 2.495781 13 S 4.195703 4.721497 4.468736 3.768245 6.548225 14 O 3.266706 3.962804 3.844287 3.069312 5.833459 15 O 5.583161 6.021373 5.568202 4.722508 7.905943 16 H 1.079023 2.138276 3.487777 4.020668 2.456330 17 H 1.085717 2.143082 2.768980 2.709016 3.732550 18 H 2.707789 2.763029 2.140947 1.085481 4.893289 19 H 4.016929 3.484062 2.136598 1.078644 5.603655 6 7 8 9 10 6 C 0.000000 7 C 2.834583 0.000000 8 C 2.439323 1.346499 0.000000 9 C 1.346472 2.438751 1.459238 0.000000 10 H 3.923753 1.089636 2.131144 3.443173 0.000000 11 H 3.393254 2.134164 1.088538 2.183728 2.496990 12 H 2.133653 3.392931 2.183721 1.088549 4.306248 13 S 6.048089 5.561122 6.603910 6.828130 5.716483 14 O 5.385242 5.159484 6.199738 6.301456 5.451066 15 O 7.346039 6.513951 7.633917 8.021202 6.469776 16 H 2.712395 4.658731 4.876111 4.049701 5.601574 17 H 3.459502 4.203870 4.906814 4.598746 4.897833 18 H 4.197262 3.456827 4.591356 4.896494 3.733984 19 H 4.658737 2.713130 4.048633 4.874149 2.459882 11 12 13 14 15 11 H 0.000000 12 H 2.456042 0.000000 13 S 7.501367 7.840561 0.000000 14 O 7.186465 7.338294 1.411291 0.000000 15 O 8.445996 9.039107 1.410452 2.599549 0.000000 16 H 5.932613 4.774802 4.855206 3.950934 6.264721 17 H 5.987240 5.561918 3.349716 2.260075 4.719532 18 H 5.554066 5.974668 3.288333 2.285228 4.307470 19 H 4.773763 5.930140 4.054178 3.578009 4.723656 16 17 18 19 16 H 0.000000 17 H 1.804468 0.000000 18 H 3.720136 2.123404 0.000000 19 H 5.094653 3.714252 1.804968 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 0.545942 -1.858552 0.354741 2 6 0 1.453095 -0.881038 0.191776 3 6 0 1.170257 0.542503 0.525524 4 6 0 0.082718 0.918785 1.216057 5 1 0 3.022531 -2.241116 -0.497643 6 6 0 2.791669 -1.186947 -0.346473 7 6 0 2.155264 1.542525 0.077595 8 6 0 3.341682 1.187265 -0.450857 9 6 0 3.677299 -0.218941 -0.649148 10 1 0 1.881106 2.587739 0.217845 11 1 0 4.086973 1.923842 -0.745665 12 1 0 4.662350 -0.443839 -1.054157 13 16 0 -3.146273 -0.044670 -0.470668 14 8 0 -2.480939 -0.657377 0.612689 15 8 0 -4.280475 0.785806 -0.585870 16 1 0 0.738471 -2.895284 0.125809 17 1 0 -0.468637 -1.682629 0.698925 18 1 0 -0.632700 0.217088 1.633272 19 1 0 -0.165969 1.947876 1.422452 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1705138 0.3862413 0.3544100 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 313.8977457246 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.010143 -0.001303 0.000844 Ang= 1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.147509313659E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9996 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 0.000772312 -0.000696012 -0.002935877 2 6 0.000646537 0.000734404 0.001968563 3 6 -0.000229267 -0.002564399 -0.000666403 4 6 0.000035295 0.001127119 0.000154729 5 1 0.000103504 0.000114630 0.000192830 6 6 -0.001154208 0.000640826 0.000068888 7 6 -0.000527605 0.000226766 -0.000243262 8 6 0.000157112 -0.000620117 0.000082605 9 6 0.000487790 0.000280867 -0.000195179 10 1 0.000217427 0.000085578 0.000290220 11 1 -0.000138829 -0.000140223 -0.000405564 12 1 -0.000011383 0.000068911 0.000110047 13 16 -0.002885898 0.003257732 -0.000047656 14 8 0.000560111 -0.001588294 -0.000009526 15 8 0.001495023 -0.001994311 -0.000274423 16 1 0.000176639 0.000320711 0.000378949 17 1 0.000127099 0.000720032 0.001375358 18 1 -0.000318646 -0.000442981 -0.001220924 19 1 0.000486989 0.000468761 0.001376624 ------------------------------------------------------------------- Cartesian Forces: Max 0.003257732 RMS 0.001035688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004592028 RMS 0.000692789 Search for a saddle point. Step number 37 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 26 27 28 29 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20886 0.00065 0.00311 0.00874 0.01060 Eigenvalues --- 0.01244 0.01518 0.01920 0.02252 0.02467 Eigenvalues --- 0.02734 0.02830 0.03203 0.03519 0.04752 Eigenvalues --- 0.07207 0.08726 0.09026 0.10373 0.10502 Eigenvalues --- 0.10732 0.10960 0.11017 0.11303 0.11415 Eigenvalues --- 0.12349 0.14940 0.15148 0.15852 0.18099 Eigenvalues --- 0.22068 0.24796 0.26302 0.26456 0.26556 Eigenvalues --- 0.27064 0.27503 0.27701 0.28067 0.28112 Eigenvalues --- 0.40358 0.41635 0.42990 0.45523 0.53101 Eigenvalues --- 0.62322 0.63350 0.65787 0.69457 0.72851 Eigenvalues --- 1.66597 Eigenvectors required to have negative eigenvalues: A28 R19 A29 D16 D15 1 -0.42784 0.36826 -0.33572 0.30294 0.26848 D18 R1 D3 D17 D20 1 0.21502 0.21372 0.20545 0.18056 0.14898 RFO step: Lambda0=1.365171774D-04 Lambda=-1.11102150D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03291601 RMS(Int)= 0.00062646 Iteration 2 RMS(Cart)= 0.00076942 RMS(Int)= 0.00004610 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00004610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53886 -0.00137 0.00000 0.00339 0.00339 2.54225 R2 2.03906 -0.00020 0.00000 0.00060 0.00060 2.03965 R3 2.05171 0.00011 0.00000 0.00004 0.00004 2.05175 R4 2.81427 -0.00141 0.00000 -0.00181 -0.00180 2.81247 R5 2.78699 -0.00091 0.00000 -0.00172 -0.00173 2.78527 R6 2.53615 0.00066 0.00000 0.00107 0.00107 2.53723 R7 2.78433 -0.00003 0.00000 -0.00061 -0.00060 2.78373 R8 7.26465 0.00088 0.00000 -0.01018 -0.01018 7.25447 R9 2.05126 -0.00015 0.00000 -0.00050 -0.00050 2.05077 R10 2.03834 -0.00002 0.00000 0.00033 0.00033 2.03867 R11 2.05921 -0.00004 0.00000 -0.00018 -0.00018 2.05904 R12 2.54446 0.00029 0.00000 0.00028 0.00026 2.54473 R13 2.54451 0.00026 0.00000 0.00025 0.00025 2.54477 R14 2.05911 -0.00003 0.00000 -0.00023 -0.00023 2.05888 R15 2.75756 -0.00046 0.00000 0.00008 0.00007 2.75763 R16 2.05704 -0.00003 0.00000 -0.00002 -0.00002 2.05702 R17 2.05706 -0.00004 0.00000 -0.00017 -0.00017 2.05689 R18 2.66695 0.00058 0.00000 0.00064 0.00064 2.66760 R19 2.66537 -0.00182 0.00000 0.00577 0.00577 2.67114 A1 2.15658 -0.00002 0.00000 -0.00147 -0.00147 2.15511 A2 2.15499 -0.00012 0.00000 0.00042 0.00042 2.15542 A3 1.97108 0.00018 0.00000 0.00111 0.00111 1.97219 A4 2.14131 -0.00041 0.00000 -0.00174 -0.00176 2.13954 A5 2.10156 0.00016 0.00000 0.00098 0.00095 2.10251 A6 2.04029 0.00026 0.00000 0.00083 0.00084 2.04113 A7 2.13792 0.00045 0.00000 -0.00080 -0.00090 2.13702 A8 2.04168 0.00010 0.00000 -0.00087 -0.00096 2.04072 A9 1.45767 0.00011 0.00000 0.00916 0.00911 1.46678 A10 2.10350 -0.00056 0.00000 0.00163 0.00181 2.10531 A11 0.80405 0.00064 0.00000 0.00271 0.00302 0.80707 A12 2.59381 -0.00035 0.00000 -0.01959 -0.01962 2.57419 A13 2.15388 -0.00008 0.00000 0.00094 0.00094 2.15482 A14 2.15649 0.00007 0.00000 -0.00021 -0.00022 2.15627 A15 1.97278 0.00000 0.00000 -0.00067 -0.00068 1.97210 A16 2.03039 -0.00001 0.00000 0.00085 0.00085 2.03124 A17 2.12928 0.00013 0.00000 -0.00082 -0.00083 2.12845 A18 2.12345 -0.00012 0.00000 0.00002 0.00002 2.12348 A19 2.12856 -0.00010 0.00000 -0.00085 -0.00083 2.12773 A20 2.03053 0.00020 0.00000 0.00116 0.00116 2.03169 A21 2.12385 -0.00010 0.00000 -0.00034 -0.00035 2.12351 A22 2.10625 -0.00014 0.00000 0.00028 0.00028 2.10653 A23 2.13061 0.00003 0.00000 -0.00079 -0.00079 2.12982 A24 2.04632 0.00012 0.00000 0.00051 0.00051 2.04683 A25 2.10711 -0.00023 0.00000 -0.00049 -0.00051 2.10660 A26 2.12976 0.00011 0.00000 0.00049 0.00050 2.13026 A27 2.04629 0.00012 0.00000 0.00002 0.00002 2.04632 A28 2.34260 0.00459 0.00000 -0.00142 -0.00142 2.34117 A29 1.87009 0.00074 0.00000 -0.00989 -0.00989 1.86020 D1 -3.13192 0.00042 0.00000 0.00646 0.00646 -3.12546 D2 0.01814 0.00039 0.00000 -0.00431 -0.00430 0.01384 D3 0.04716 -0.00131 0.00000 0.00421 0.00421 0.05137 D4 -3.08596 -0.00133 0.00000 -0.00656 -0.00656 -3.09252 D5 0.20015 0.00033 0.00000 0.00603 0.00603 0.20618 D6 -2.95550 -0.00012 0.00000 0.00306 0.00309 -2.95241 D7 -0.25036 -0.00042 0.00000 -0.01612 -0.01618 -0.26654 D8 -2.94964 0.00035 0.00000 0.01645 0.01644 -2.93320 D9 0.17790 -0.00009 0.00000 0.01348 0.01350 0.19140 D10 2.88304 -0.00039 0.00000 -0.00570 -0.00577 2.87727 D11 -0.10686 -0.00011 0.00000 -0.00657 -0.00658 -0.11344 D12 3.02272 -0.00007 0.00000 -0.00125 -0.00127 3.02145 D13 3.04273 -0.00013 0.00000 -0.01673 -0.01674 3.02599 D14 -0.11088 -0.00009 0.00000 -0.01141 -0.01143 -0.12231 D15 0.06928 -0.00114 0.00000 0.00183 0.00184 0.07111 D16 -3.08336 -0.00125 0.00000 0.00883 0.00883 -3.07452 D17 -3.05777 -0.00069 0.00000 0.00492 0.00490 -3.05287 D18 0.07278 -0.00080 0.00000 0.01192 0.01190 0.08468 D19 0.71371 -0.00044 0.00000 0.03506 0.03507 0.74878 D20 -2.43892 -0.00055 0.00000 0.04206 0.04207 -2.39685 D21 -0.14998 0.00031 0.00000 -0.01163 -0.01162 -0.16160 D22 3.01495 0.00018 0.00000 -0.01062 -0.01061 3.00434 D23 2.97785 -0.00012 0.00000 -0.01455 -0.01452 2.96332 D24 -0.14041 -0.00024 0.00000 -0.01355 -0.01351 -0.15392 D25 -2.35337 0.00042 0.00000 0.00208 0.00198 -2.35139 D26 0.81156 0.00029 0.00000 0.00308 0.00299 0.81455 D27 -1.96629 0.00000 0.00000 0.05078 0.05080 -1.91549 D28 1.71044 0.00038 0.00000 0.07669 0.07662 1.78706 D29 0.36667 -0.00002 0.00000 0.04088 0.04093 0.40760 D30 0.00195 0.00007 0.00000 0.00635 0.00635 0.00830 D31 -3.13260 0.00002 0.00000 0.00309 0.00310 -3.12950 D32 3.13089 0.00012 0.00000 0.01196 0.01195 -3.14035 D33 -0.00366 0.00006 0.00000 0.00870 0.00869 0.00504 D34 0.04224 -0.00032 0.00000 0.00670 0.00669 0.04893 D35 -3.09807 -0.00033 0.00000 0.00335 0.00335 -3.09472 D36 -3.12393 -0.00019 0.00000 0.00566 0.00564 -3.11829 D37 0.01894 -0.00020 0.00000 0.00231 0.00230 0.02124 D38 0.03621 0.00010 0.00000 -0.00384 -0.00383 0.03238 D39 -3.11210 0.00015 0.00000 -0.00073 -0.00073 -3.11283 D40 -3.10660 0.00011 0.00000 -0.00065 -0.00065 -3.10725 D41 0.02827 0.00016 0.00000 0.00246 0.00246 0.03073 D42 -2.14592 0.00021 0.00000 0.05373 0.05373 -2.09219 Item Value Threshold Converged? Maximum Force 0.004592 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.169471 0.001800 NO RMS Displacement 0.033073 0.001200 NO Predicted change in Energy= 1.184178D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.816172 -0.003041 -0.537986 2 6 0 -0.602175 0.481502 -0.856212 3 6 0 -0.396254 1.874384 -1.338398 4 6 0 -1.357530 2.809335 -1.271281 5 1 0 0.452812 -1.345260 -0.275934 6 6 0 0.596708 -0.367073 -0.733824 7 6 0 0.932823 2.202286 -1.882478 8 6 0 1.973378 1.353758 -1.779208 9 6 0 1.804332 0.038341 -1.170457 10 1 0 1.036110 3.179416 -2.353210 11 1 0 2.966677 1.611446 -2.142311 12 1 0 2.688625 -0.591304 -1.090961 13 16 0 -4.400848 1.808448 -3.283081 14 8 0 -4.195438 1.820390 -1.886525 15 8 0 -5.055591 2.673492 -4.189173 16 1 0 -1.980242 -1.005615 -0.173433 17 1 0 -2.735754 0.563011 -0.651065 18 1 0 -2.324215 2.641436 -0.807571 19 1 0 -1.248430 3.806168 -1.669118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345303 0.000000 3 C 2.486273 1.488296 0.000000 4 C 2.942369 2.482267 1.342643 0.000000 5 H 2.649248 2.187872 3.495118 4.639905 0.000000 6 C 2.448032 1.473900 2.524998 3.767954 1.089596 7 C 3.772016 2.523992 1.473088 2.446995 3.923835 8 C 4.212152 2.871624 2.465871 3.670373 3.443349 9 C 3.675566 2.467067 2.870860 4.205466 2.130992 10 H 4.643122 3.493382 2.187377 2.652742 5.012784 11 H 5.296798 3.958223 3.467667 4.570820 4.306389 12 H 4.576574 3.469205 3.956933 5.288499 2.496313 13 S 4.183012 4.698978 4.452293 3.782975 6.522793 14 O 3.286999 3.970605 3.838900 3.067615 5.849921 15 O 5.566762 5.978827 5.520409 4.712559 7.861700 16 H 1.079339 2.139340 3.487199 4.018319 2.458784 17 H 1.085741 2.144968 2.768643 2.707423 3.734860 18 H 2.706297 2.762807 2.141771 1.085218 4.887563 19 H 4.013959 3.483082 2.137141 1.078820 5.601107 6 7 8 9 10 6 C 0.000000 7 C 2.834429 0.000000 8 C 2.439120 1.346632 0.000000 9 C 1.346612 2.439090 1.459273 0.000000 10 H 3.923400 1.089513 2.130956 3.443170 0.000000 11 H 3.393395 2.133815 1.088526 2.184080 2.496016 12 H 2.133997 3.393152 2.183696 1.088460 4.306089 13 S 6.017240 5.528548 6.564993 6.789751 5.683725 14 O 5.392437 5.142462 6.187370 6.299658 5.425296 15 O 7.289236 6.434593 7.546922 7.944509 6.382440 16 H 2.713383 4.658048 4.876091 4.050543 5.600383 17 H 3.460810 4.202625 4.906517 4.599720 4.895899 18 H 4.193848 3.457828 4.590370 4.894149 3.737674 19 H 4.657816 2.715847 4.050491 4.874889 2.465749 11 12 13 14 15 11 H 0.000000 12 H 2.456574 0.000000 13 S 7.457922 7.799027 0.000000 14 O 7.169726 7.337541 1.411632 0.000000 15 O 8.347118 8.957159 1.413504 2.601891 0.000000 16 H 5.932748 4.776173 4.842334 3.978452 6.254580 17 H 5.986714 5.563258 3.354275 2.288676 4.728000 18 H 5.553013 5.971556 3.336829 2.310786 4.347031 19 H 4.775755 5.930634 4.066141 3.560258 4.704053 16 17 18 19 16 H 0.000000 17 H 1.805414 0.000000 18 H 3.717719 2.124549 0.000000 19 H 5.091747 3.710341 1.804489 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 0.546744 -1.871665 0.350942 2 6 0 1.447225 -0.885981 0.185407 3 6 0 1.162384 0.529117 0.547882 4 6 0 0.089109 0.885184 1.271751 5 1 0 3.020035 -2.228759 -0.528734 6 6 0 2.780554 -1.177576 -0.370996 7 6 0 2.130693 1.541972 0.093469 8 6 0 3.312474 1.201356 -0.454976 9 6 0 3.654689 -0.199835 -0.676406 10 1 0 1.850004 2.583571 0.246193 11 1 0 4.047429 1.947310 -0.752102 12 1 0 4.635495 -0.412672 -1.097672 13 16 0 -3.130620 -0.057698 -0.476167 14 8 0 -2.490632 -0.647753 0.635117 15 8 0 -4.223132 0.826235 -0.628068 16 1 0 0.742904 -2.904519 0.106596 17 1 0 -0.462900 -1.706087 0.714311 18 1 0 -0.609137 0.171696 1.697293 19 1 0 -0.167023 1.909329 1.493959 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1223833 0.3901159 0.3586764 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 314.0312847398 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005264 0.000224 -0.000067 Ang= -0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146848076401E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9996 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 0.002447432 -0.000246852 -0.003365149 2 6 -0.001810798 0.000163397 0.003601311 3 6 -0.000800624 -0.001861710 -0.000899139 4 6 0.000532362 0.000726612 -0.000409258 5 1 0.000014045 -0.000063098 -0.000114746 6 6 -0.000726754 0.000422566 0.000076912 7 6 -0.000415903 0.000263528 -0.000293945 8 6 0.000043837 -0.000765133 -0.000483217 9 6 0.000510817 0.000511987 0.000121979 10 1 0.000183439 0.000204606 0.000392033 11 1 -0.000107088 -0.000183794 -0.000365514 12 1 0.000008083 0.000053385 0.000162475 13 16 -0.003783472 0.005129471 -0.001768333 14 8 0.000475564 -0.001645733 -0.000201643 15 8 0.002691060 -0.003833547 0.001819189 16 1 0.000176632 0.000511241 0.000204449 17 1 0.000397244 0.000595803 0.001214089 18 1 -0.000469349 -0.000488411 -0.001317940 19 1 0.000633473 0.000505681 0.001626446 ------------------------------------------------------------------- Cartesian Forces: Max 0.005129471 RMS 0.001464159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004758737 RMS 0.000867009 Search for a saddle point. Step number 38 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20147 0.00113 0.00304 0.00812 0.01144 Eigenvalues --- 0.01230 0.01544 0.01922 0.02251 0.02477 Eigenvalues --- 0.02734 0.02826 0.03310 0.03520 0.04744 Eigenvalues --- 0.07208 0.08724 0.09032 0.10357 0.10504 Eigenvalues --- 0.10734 0.10961 0.11018 0.11304 0.11418 Eigenvalues --- 0.12454 0.14986 0.15161 0.15866 0.18091 Eigenvalues --- 0.22058 0.24820 0.26300 0.26456 0.26556 Eigenvalues --- 0.27073 0.27502 0.27702 0.28065 0.28112 Eigenvalues --- 0.40370 0.41638 0.42988 0.45545 0.53077 Eigenvalues --- 0.62321 0.63354 0.65797 0.69483 0.72856 Eigenvalues --- 1.66811 Eigenvectors required to have negative eigenvalues: A28 R19 A29 D16 D15 1 -0.42060 0.35940 -0.35109 0.28382 0.27148 D18 R1 D17 R8 D28 1 0.20901 0.20837 0.19666 -0.18359 -0.17691 RFO step: Lambda0=2.242218400D-04 Lambda=-3.80603300D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08581748 RMS(Int)= 0.00297835 Iteration 2 RMS(Cart)= 0.00371029 RMS(Int)= 0.00056404 Iteration 3 RMS(Cart)= 0.00001757 RMS(Int)= 0.00056394 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54225 -0.00350 0.00000 -0.00200 -0.00200 2.54025 R2 2.03965 -0.00043 0.00000 0.00027 0.00027 2.03993 R3 2.05175 -0.00015 0.00000 -0.00006 -0.00006 2.05169 R4 2.81247 -0.00090 0.00000 0.00080 0.00097 2.81344 R5 2.78527 -0.00050 0.00000 0.00107 0.00101 2.78628 R6 2.53723 0.00001 0.00000 0.00037 0.00037 2.53760 R7 2.78373 0.00006 0.00000 0.00082 0.00100 2.78473 R8 7.25447 0.00064 0.00000 0.11257 0.11257 7.36704 R9 2.05077 -0.00007 0.00000 0.00013 0.00013 2.05089 R10 2.03867 -0.00007 0.00000 -0.00046 -0.00046 2.03822 R11 2.05904 0.00001 0.00000 0.00027 0.00027 2.05931 R12 2.54473 0.00033 0.00000 -0.00027 -0.00046 2.54427 R13 2.54477 0.00028 0.00000 0.00002 0.00005 2.54482 R14 2.05888 0.00003 0.00000 0.00023 0.00023 2.05911 R15 2.75763 -0.00040 0.00000 -0.00085 -0.00100 2.75663 R16 2.05702 -0.00002 0.00000 0.00014 0.00014 2.05715 R17 2.05689 -0.00001 0.00000 0.00001 0.00001 2.05690 R18 2.66760 0.00010 0.00000 0.00189 0.00189 2.66949 R19 2.67114 -0.00476 0.00000 -0.00311 -0.00311 2.66803 A1 2.15511 0.00009 0.00000 0.00016 0.00016 2.15527 A2 2.15542 -0.00027 0.00000 0.00387 0.00387 2.15928 A3 1.97219 0.00022 0.00000 -0.00388 -0.00388 1.96831 A4 2.13954 -0.00020 0.00000 0.00211 0.00195 2.14149 A5 2.10251 0.00016 0.00000 -0.00422 -0.00439 2.09812 A6 2.04113 0.00004 0.00000 0.00214 0.00241 2.04354 A7 2.13702 0.00048 0.00000 0.00333 0.00225 2.13927 A8 2.04072 0.00018 0.00000 0.00111 -0.00016 2.04056 A9 1.46678 0.00005 0.00000 -0.01565 -0.01654 1.45024 A10 2.10531 -0.00066 0.00000 -0.00440 -0.00204 2.10327 A11 0.80707 0.00069 0.00000 -0.02169 -0.01840 0.78867 A12 2.57419 -0.00035 0.00000 0.05979 0.05903 2.63322 A13 2.15482 -0.00007 0.00000 -0.00245 -0.00247 2.15234 A14 2.15627 0.00005 0.00000 -0.00006 -0.00008 2.15619 A15 1.97210 0.00001 0.00000 0.00247 0.00245 1.97454 A16 2.03124 -0.00002 0.00000 -0.00074 -0.00067 2.03057 A17 2.12845 0.00012 0.00000 0.00214 0.00199 2.13044 A18 2.12348 -0.00010 0.00000 -0.00141 -0.00134 2.12214 A19 2.12773 -0.00008 0.00000 0.00273 0.00303 2.13076 A20 2.03169 0.00011 0.00000 -0.00031 -0.00045 2.03123 A21 2.12351 -0.00002 0.00000 -0.00244 -0.00260 2.12091 A22 2.10653 -0.00013 0.00000 0.00063 0.00063 2.10716 A23 2.12982 0.00008 0.00000 -0.00084 -0.00084 2.12898 A24 2.04683 0.00005 0.00000 0.00022 0.00021 2.04704 A25 2.10660 -0.00010 0.00000 -0.00072 -0.00096 2.10564 A26 2.13026 0.00002 0.00000 0.00020 0.00032 2.13059 A27 2.04632 0.00008 0.00000 0.00052 0.00064 2.04696 A28 2.34117 0.00430 0.00000 0.00079 0.00079 2.34196 A29 1.86020 0.00055 0.00000 0.00913 0.00913 1.86933 D1 -3.12546 0.00020 0.00000 -0.00596 -0.00600 -3.13146 D2 0.01384 0.00043 0.00000 0.00447 0.00451 0.01834 D3 0.05137 -0.00129 0.00000 -0.01172 -0.01176 0.03960 D4 -3.09252 -0.00106 0.00000 -0.00130 -0.00126 -3.09378 D5 0.20618 0.00047 0.00000 -0.04297 -0.04282 0.16335 D6 -2.95241 0.00008 0.00000 -0.04053 -0.04008 -2.99249 D7 -0.26654 -0.00021 0.00000 0.02797 0.02673 -0.23981 D8 -2.93320 0.00025 0.00000 -0.05304 -0.05301 -2.98621 D9 0.19140 -0.00014 0.00000 -0.05060 -0.05027 0.14113 D10 2.87727 -0.00043 0.00000 0.01790 0.01654 2.89381 D11 -0.11344 -0.00011 0.00000 0.02530 0.02512 -0.08831 D12 3.02145 -0.00020 0.00000 0.02286 0.02248 3.04392 D13 3.02599 0.00010 0.00000 0.03516 0.03506 3.06104 D14 -0.12231 0.00001 0.00000 0.03272 0.03241 -0.08990 D15 0.07111 -0.00116 0.00000 0.00233 0.00251 0.07362 D16 -3.07452 -0.00134 0.00000 -0.01038 -0.01020 -3.08472 D17 -3.05287 -0.00076 0.00000 -0.00025 -0.00036 -3.05323 D18 0.08468 -0.00095 0.00000 -0.01296 -0.01306 0.07162 D19 0.74878 -0.00061 0.00000 -0.09391 -0.09398 0.65480 D20 -2.39685 -0.00080 0.00000 -0.10662 -0.10668 -2.50354 D21 -0.16160 0.00035 0.00000 0.04243 0.04234 -0.11926 D22 3.00434 0.00022 0.00000 0.04333 0.04341 3.04775 D23 2.96332 -0.00002 0.00000 0.04490 0.04507 3.00839 D24 -0.15392 -0.00015 0.00000 0.04580 0.04614 -0.10778 D25 -2.35139 0.00043 0.00000 -0.02435 -0.02536 -2.37675 D26 0.81455 0.00030 0.00000 -0.02345 -0.02429 0.79026 D27 -1.91549 -0.00003 0.00000 -0.10580 -0.10587 -2.02136 D28 1.78706 0.00020 0.00000 -0.18123 -0.18201 1.60505 D29 0.40760 0.00001 0.00000 -0.05611 -0.05526 0.35234 D30 0.00830 -0.00006 0.00000 -0.00310 -0.00306 0.00524 D31 -3.12950 0.00002 0.00000 -0.00423 -0.00411 -3.13360 D32 -3.14035 -0.00016 0.00000 -0.00567 -0.00584 3.13700 D33 0.00504 -0.00007 0.00000 -0.00679 -0.00689 -0.00185 D34 0.04893 -0.00043 0.00000 -0.01302 -0.01313 0.03581 D35 -3.09472 -0.00033 0.00000 -0.01046 -0.01040 -3.10512 D36 -3.11829 -0.00029 0.00000 -0.01393 -0.01422 -3.13250 D37 0.02124 -0.00019 0.00000 -0.01138 -0.01149 0.00975 D38 0.03238 0.00025 0.00000 -0.00779 -0.00763 0.02475 D39 -3.11283 0.00017 0.00000 -0.00672 -0.00663 -3.11946 D40 -3.10725 0.00016 0.00000 -0.01023 -0.01022 -3.11747 D41 0.03073 0.00008 0.00000 -0.00916 -0.00922 0.02150 D42 -2.09219 0.00020 0.00000 -0.12154 -0.12154 -2.21373 Item Value Threshold Converged? Maximum Force 0.004759 0.000450 NO RMS Force 0.000867 0.000300 NO Maximum Displacement 0.421206 0.001800 NO RMS Displacement 0.084939 0.001200 NO Predicted change in Energy=-9.588112D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.801982 -0.003467 -0.564581 2 6 0 -0.585920 0.480154 -0.871654 3 6 0 -0.374503 1.866280 -1.372160 4 6 0 -1.350322 2.788739 -1.380034 5 1 0 0.451444 -1.356054 -0.288833 6 6 0 0.609078 -0.371637 -0.728842 7 6 0 0.977361 2.203226 -1.852235 8 6 0 2.015216 1.355303 -1.720411 9 6 0 1.828678 0.035088 -1.128661 10 1 0 1.100452 3.188985 -2.299928 11 1 0 3.020121 1.619059 -2.045443 12 1 0 2.709694 -0.596439 -1.029986 13 16 0 -4.483153 1.882123 -3.256798 14 8 0 -4.239979 1.772679 -1.869563 15 8 0 -5.278484 2.735526 -4.052098 16 1 0 -1.968913 -1.002888 -0.192327 17 1 0 -2.722856 0.558095 -0.688676 18 1 0 -2.337951 2.615371 -0.964852 19 1 0 -1.229164 3.780975 -1.785148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344244 0.000000 3 C 2.487134 1.488808 0.000000 4 C 2.943701 2.484416 1.342838 0.000000 5 H 2.642624 2.188028 3.498461 4.649343 0.000000 6 C 2.444533 1.474436 2.527758 3.775086 1.089741 7 C 3.775222 2.524751 1.473615 2.446203 3.922919 8 C 4.213455 2.872661 2.468427 3.673887 3.441839 9 C 3.674421 2.468687 2.875163 4.213291 2.130108 10 H 4.650517 3.495938 2.187646 2.648150 5.012295 11 H 5.298889 3.959598 3.469568 4.572931 4.305238 12 H 4.574215 3.470619 3.961609 5.297707 2.495198 13 S 4.241717 4.779420 4.520301 3.762822 6.606426 14 O 3.286564 4.002323 3.898471 3.101957 5.856376 15 O 5.634795 6.100990 5.655677 4.751128 7.983437 16 H 1.079482 2.138591 3.488019 4.021161 2.447891 17 H 1.085707 2.146172 2.773673 2.708800 3.728274 18 H 2.702923 2.763593 2.140599 1.085285 4.899995 19 H 4.017450 3.484774 2.137068 1.078577 5.608251 6 7 8 9 10 6 C 0.000000 7 C 2.833296 0.000000 8 C 2.437777 1.346660 0.000000 9 C 1.346367 2.439082 1.458743 0.000000 10 H 3.922727 1.089633 2.129559 3.442273 0.000000 11 H 3.392556 2.133412 1.088598 2.183801 2.492901 12 H 2.133967 3.393405 2.183641 1.088464 4.304864 13 S 6.115620 5.647400 6.698271 6.912287 5.813788 14 O 5.423347 5.235104 6.270879 6.355844 5.541782 15 O 7.440556 6.652694 7.780735 8.145587 6.630728 16 H 2.707834 4.659936 4.875386 4.046704 5.606673 17 H 3.459451 4.213305 4.914198 4.602563 4.912779 18 H 4.202725 3.456676 4.594421 4.903620 3.732838 19 H 4.662521 2.713401 4.051429 4.879861 2.458163 11 12 13 14 15 11 H 0.000000 12 H 2.456817 0.000000 13 S 7.604979 7.927107 0.000000 14 O 7.263855 7.390235 1.412633 0.000000 15 O 8.610459 9.167669 1.411860 2.601735 0.000000 16 H 5.932883 4.770350 4.902619 3.959120 6.310850 17 H 5.995685 5.564355 3.383334 2.274065 4.752373 18 H 5.556010 5.983201 3.223750 2.268556 4.265239 19 H 4.774731 5.936887 4.044729 3.620136 4.756997 16 17 18 19 16 H 0.000000 17 H 1.803181 0.000000 18 H 3.718169 2.111115 0.000000 19 H 5.096043 3.717569 1.805803 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 0.557912 -1.840928 0.364317 2 6 0 1.471561 -0.870478 0.189780 3 6 0 1.191715 0.560862 0.488949 4 6 0 0.078301 0.962566 1.123107 5 1 0 3.031319 -2.256820 -0.468003 6 6 0 2.813004 -1.198549 -0.326809 7 6 0 2.210010 1.540984 0.071840 8 6 0 3.402301 1.164740 -0.428536 9 6 0 3.718518 -0.246359 -0.620205 10 1 0 1.957146 2.591497 0.212490 11 1 0 4.166163 1.889386 -0.705029 12 1 0 4.706244 -0.488049 -1.008456 13 16 0 -3.188491 -0.029996 -0.458574 14 8 0 -2.504981 -0.672296 0.597739 15 8 0 -4.366236 0.744183 -0.541708 16 1 0 0.749889 -2.883407 0.160200 17 1 0 -0.458453 -1.658548 0.699726 18 1 0 -0.662154 0.275791 1.520486 19 1 0 -0.164499 1.997972 1.302862 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2354009 0.3770456 0.3453563 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 313.1834917870 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.011744 -0.000525 0.000617 Ang= 1.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.147525910718E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9996 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 0.001195303 -0.000547023 -0.002430822 2 6 -0.000753390 0.000318315 0.001971901 3 6 -0.000072133 -0.001895933 -0.000476211 4 6 0.000745616 0.000550198 0.000328616 5 1 0.000016921 0.000043903 0.000140623 6 6 -0.000981331 0.000479354 0.000121572 7 6 -0.000508868 0.000315015 -0.000177738 8 6 0.000070969 -0.000407003 -0.000231133 9 6 0.000513893 0.000427682 -0.000074585 10 1 -0.000024430 0.000070604 0.000060238 11 1 -0.000046960 -0.000151401 -0.000263315 12 1 -0.000023364 0.000025112 0.000071580 13 16 -0.003789225 0.003635137 0.000492986 14 8 0.000562021 -0.001296310 -0.001381289 15 8 0.002449441 -0.002716558 0.000503535 16 1 0.000202431 0.000380045 0.000187162 17 1 0.000318451 0.000838706 0.001010579 18 1 -0.000301301 -0.000457113 -0.001209318 19 1 0.000425956 0.000387267 0.001355620 ------------------------------------------------------------------- Cartesian Forces: Max 0.003789225 RMS 0.001113899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004380035 RMS 0.000755778 Search for a saddle point. Step number 39 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 26 27 31 32 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16172 0.00078 0.00318 0.00864 0.01021 Eigenvalues --- 0.01213 0.01509 0.01921 0.02245 0.02359 Eigenvalues --- 0.02738 0.02794 0.02899 0.03438 0.04605 Eigenvalues --- 0.07184 0.08592 0.08803 0.10272 0.10463 Eigenvalues --- 0.10726 0.10952 0.10997 0.11301 0.11403 Eigenvalues --- 0.12059 0.14833 0.15149 0.15844 0.18016 Eigenvalues --- 0.21926 0.24775 0.26299 0.26457 0.26556 Eigenvalues --- 0.27057 0.27503 0.27703 0.28062 0.28112 Eigenvalues --- 0.40330 0.41606 0.42996 0.45501 0.53093 Eigenvalues --- 0.62203 0.63350 0.65778 0.69540 0.72867 Eigenvalues --- 1.66535 Eigenvectors required to have negative eigenvalues: A28 R19 A29 D16 D15 1 -0.43789 0.36524 -0.31851 0.30174 0.26584 D3 R1 D18 D4 D5 1 0.23410 0.20962 0.17749 0.16457 -0.14552 RFO step: Lambda0=2.253707563D-04 Lambda=-2.17335188D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08067255 RMS(Int)= 0.00308046 Iteration 2 RMS(Cart)= 0.00377878 RMS(Int)= 0.00007973 Iteration 3 RMS(Cart)= 0.00002312 RMS(Int)= 0.00007855 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54025 -0.00208 0.00000 0.00423 0.00423 2.54449 R2 2.03993 -0.00032 0.00000 0.00019 0.00019 2.04011 R3 2.05169 0.00005 0.00000 0.00156 0.00156 2.05325 R4 2.81344 -0.00135 0.00000 -0.00116 -0.00118 2.81226 R5 2.78628 -0.00077 0.00000 -0.00193 -0.00192 2.78436 R6 2.53760 -0.00031 0.00000 0.00000 0.00000 2.53760 R7 2.78473 -0.00029 0.00000 -0.00093 -0.00095 2.78378 R8 7.36704 0.00083 0.00000 0.14685 0.14685 7.51389 R9 2.05089 -0.00012 0.00000 -0.00081 -0.00081 2.05008 R10 2.03822 -0.00011 0.00000 -0.00051 -0.00051 2.03771 R11 2.05931 0.00001 0.00000 0.00011 0.00011 2.05942 R12 2.54427 0.00054 0.00000 0.00039 0.00041 2.54468 R13 2.54482 0.00015 0.00000 -0.00053 -0.00054 2.54428 R14 2.05911 0.00004 0.00000 0.00009 0.00009 2.05920 R15 2.75663 -0.00020 0.00000 0.00077 0.00078 2.75741 R16 2.05715 0.00000 0.00000 0.00002 0.00002 2.05717 R17 2.05690 -0.00003 0.00000 -0.00025 -0.00025 2.05665 R18 2.66949 -0.00068 0.00000 -0.00253 -0.00253 2.66696 R19 2.66803 -0.00331 0.00000 0.00470 0.00470 2.67273 A1 2.15527 0.00016 0.00000 -0.00067 -0.00071 2.15455 A2 2.15928 -0.00054 0.00000 -0.00368 -0.00373 2.15556 A3 1.96831 0.00041 0.00000 0.00393 0.00389 1.97220 A4 2.14149 -0.00063 0.00000 -0.00127 -0.00131 2.14018 A5 2.09812 0.00063 0.00000 0.00115 0.00111 2.09923 A6 2.04354 0.00000 0.00000 0.00026 0.00015 2.04370 A7 2.13927 0.00016 0.00000 -0.00452 -0.00474 2.13453 A8 2.04056 0.00056 0.00000 -0.00118 -0.00118 2.03938 A9 1.45024 -0.00033 0.00000 -0.02493 -0.02467 1.42557 A10 2.10327 -0.00073 0.00000 0.00592 0.00600 2.10927 A11 0.78867 0.00078 0.00000 0.00152 0.00191 0.79059 A12 2.63322 -0.00041 0.00000 0.03135 0.03130 2.66453 A13 2.15234 -0.00005 0.00000 -0.00059 -0.00059 2.15175 A14 2.15619 0.00003 0.00000 -0.00071 -0.00071 2.15548 A15 1.97454 0.00001 0.00000 0.00133 0.00133 1.97588 A16 2.03057 0.00001 0.00000 0.00011 0.00010 2.03067 A17 2.13044 -0.00002 0.00000 -0.00074 -0.00074 2.12970 A18 2.12214 0.00002 0.00000 0.00069 0.00068 2.12282 A19 2.13076 -0.00025 0.00000 0.00005 -0.00001 2.13075 A20 2.03123 0.00008 0.00000 -0.00280 -0.00279 2.02844 A21 2.12091 0.00017 0.00000 0.00296 0.00297 2.12388 A22 2.10716 -0.00023 0.00000 -0.00090 -0.00094 2.10622 A23 2.12898 0.00016 0.00000 0.00090 0.00090 2.12989 A24 2.04704 0.00007 0.00000 0.00001 0.00001 2.04706 A25 2.10564 -0.00005 0.00000 -0.00004 -0.00004 2.10560 A26 2.13059 0.00000 0.00000 0.00028 0.00028 2.13086 A27 2.04696 0.00005 0.00000 -0.00023 -0.00024 2.04672 A28 2.34196 0.00438 0.00000 0.00212 0.00212 2.34408 A29 1.86933 0.00106 0.00000 0.03298 0.03298 1.90231 D1 -3.13146 0.00027 0.00000 0.00917 0.00918 -3.12229 D2 0.01834 0.00027 0.00000 -0.01244 -0.01244 0.00590 D3 0.03960 -0.00108 0.00000 0.02798 0.02798 0.06758 D4 -3.09378 -0.00108 0.00000 0.00637 0.00636 -3.08741 D5 0.16335 0.00035 0.00000 -0.01759 -0.01760 0.14575 D6 -2.99249 0.00000 0.00000 0.00027 0.00020 -2.99228 D7 -0.23981 -0.00042 0.00000 0.01863 0.01885 -0.22096 D8 -2.98621 0.00036 0.00000 0.00339 0.00338 -2.98284 D9 0.14113 0.00000 0.00000 0.02124 0.02118 0.16231 D10 2.89381 -0.00042 0.00000 0.03961 0.03982 2.93364 D11 -0.08831 -0.00009 0.00000 0.00210 0.00215 -0.08617 D12 3.04392 -0.00007 0.00000 0.00909 0.00917 3.05309 D13 3.06104 -0.00009 0.00000 -0.01831 -0.01830 3.04274 D14 -0.08990 -0.00007 0.00000 -0.01132 -0.01128 -0.10118 D15 0.07362 -0.00109 0.00000 0.01042 0.01037 0.08399 D16 -3.08472 -0.00117 0.00000 0.01328 0.01323 -3.07150 D17 -3.05323 -0.00074 0.00000 -0.00800 -0.00807 -3.06130 D18 0.07162 -0.00082 0.00000 -0.00514 -0.00521 0.06640 D19 0.65480 -0.00043 0.00000 -0.04833 -0.04821 0.60660 D20 -2.50354 -0.00051 0.00000 -0.04548 -0.04535 -2.54889 D21 -0.11926 0.00019 0.00000 -0.02037 -0.02033 -0.13960 D22 3.04775 0.00000 0.00000 -0.02954 -0.02951 3.01824 D23 3.00839 -0.00015 0.00000 -0.00300 -0.00289 3.00550 D24 -0.10778 -0.00034 0.00000 -0.01216 -0.01207 -0.11985 D25 -2.37675 0.00049 0.00000 -0.01011 -0.01012 -2.38688 D26 0.79026 0.00030 0.00000 -0.01927 -0.01930 0.77096 D27 -2.02136 0.00005 0.00000 -0.08007 -0.07988 -2.10124 D28 1.60505 0.00054 0.00000 -0.12408 -0.12419 1.48086 D29 0.35234 0.00004 0.00000 -0.09169 -0.09177 0.26057 D30 0.00524 0.00002 0.00000 -0.00129 -0.00129 0.00396 D31 -3.13360 0.00004 0.00000 -0.00552 -0.00554 -3.13915 D32 3.13700 0.00004 0.00000 0.00606 0.00610 -3.14009 D33 -0.00185 0.00006 0.00000 0.00182 0.00184 -0.00001 D34 0.03581 -0.00029 0.00000 0.00819 0.00819 0.04400 D35 -3.10512 -0.00026 0.00000 0.00063 0.00061 -3.10451 D36 -3.13250 -0.00010 0.00000 0.01773 0.01778 -3.11472 D37 0.00975 -0.00007 0.00000 0.01018 0.01021 0.01996 D38 0.02475 0.00015 0.00000 0.00323 0.00320 0.02796 D39 -3.11946 0.00013 0.00000 0.00727 0.00726 -3.11219 D40 -3.11747 0.00012 0.00000 0.01044 0.01043 -3.10704 D41 0.02150 0.00010 0.00000 0.01448 0.01449 0.03599 D42 -2.21373 0.00021 0.00000 -0.13358 -0.13358 -2.34732 Item Value Threshold Converged? Maximum Force 0.004380 0.000450 NO RMS Force 0.000756 0.000300 NO Maximum Displacement 0.475049 0.001800 NO RMS Displacement 0.080466 0.001200 NO Predicted change in Energy=-4.509785D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796051 0.000641 -0.624305 2 6 0 -0.568624 0.478892 -0.903081 3 6 0 -0.339738 1.866337 -1.390218 4 6 0 -1.319283 2.784070 -1.428680 5 1 0 0.448943 -1.350192 -0.268269 6 6 0 0.620187 -0.370982 -0.714906 7 6 0 1.023529 2.197202 -1.839769 8 6 0 2.057305 1.351362 -1.670703 9 6 0 1.852365 0.034720 -1.076069 10 1 0 1.153432 3.174257 -2.304415 11 1 0 3.070649 1.610427 -1.972514 12 1 0 2.730889 -0.593008 -0.939627 13 16 0 -4.586419 1.946188 -3.237911 14 8 0 -4.283652 1.728954 -1.876699 15 8 0 -5.529869 2.745225 -3.924801 16 1 0 -1.975822 -0.997389 -0.254017 17 1 0 -2.710743 0.563343 -0.789422 18 1 0 -2.317015 2.606556 -1.041469 19 1 0 -1.191266 3.774515 -1.835349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346484 0.000000 3 C 2.487628 1.488185 0.000000 4 C 2.936291 2.480643 1.342841 0.000000 5 H 2.644147 2.187231 3.496691 4.643846 0.000000 6 C 2.446327 1.473419 2.526479 3.771653 1.089799 7 C 3.775217 2.522880 1.473113 2.449934 3.922215 8 C 4.215181 2.871576 2.467729 3.675945 3.442680 9 C 3.676437 2.467468 2.873817 4.212198 2.130754 10 H 4.646941 3.492021 2.185399 2.652071 5.011271 11 H 5.300363 3.958328 3.469192 4.576537 4.306165 12 H 4.576574 3.469451 3.959818 5.296010 2.496262 13 S 4.289783 4.873096 4.631916 3.827472 6.711167 14 O 3.277761 4.038815 3.976179 3.178282 5.870745 15 O 5.689237 6.235464 5.842433 4.895014 8.117196 16 H 1.079581 2.140303 3.488360 4.013765 2.450338 17 H 1.086535 2.146794 2.771357 2.697488 3.730528 18 H 2.690022 2.757350 2.139901 1.084856 4.889194 19 H 4.009304 3.481083 2.136442 1.078308 5.604342 6 7 8 9 10 6 C 0.000000 7 C 2.832591 0.000000 8 C 2.438304 1.346374 0.000000 9 C 1.346587 2.438552 1.459157 0.000000 10 H 3.921685 1.089683 2.131085 3.442970 0.000000 11 H 3.392981 2.133689 1.088609 2.184189 2.496286 12 H 2.134212 3.392728 2.183750 1.088330 4.306194 13 S 6.232461 5.786996 6.851936 7.055863 5.943523 14 O 5.459590 5.327925 6.355529 6.415773 5.642139 15 O 7.605088 6.898892 8.036730 8.364179 6.890300 16 H 2.709993 4.660056 4.877473 4.049201 5.603481 17 H 3.460290 4.209218 4.912425 4.602561 4.903461 18 H 4.195179 3.458914 4.594140 4.898905 3.736485 19 H 4.660675 2.719053 4.056105 4.881215 2.465348 11 12 13 14 15 11 H 0.000000 12 H 2.457116 0.000000 13 S 7.768182 8.079147 0.000000 14 O 7.355880 7.448047 1.411295 0.000000 15 O 8.892025 9.396552 1.414347 2.603956 0.000000 16 H 5.934712 4.773542 4.937964 3.923280 6.333489 17 H 5.993379 5.565166 3.380165 2.239389 4.747493 18 H 5.557521 5.977367 3.226551 2.309860 4.319174 19 H 4.781841 5.938086 4.103294 3.707949 4.924300 16 17 18 19 16 H 0.000000 17 H 1.806281 0.000000 18 H 3.704715 2.096012 0.000000 19 H 5.087947 3.703296 1.806014 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 0.549086 -1.793566 0.358700 2 6 0 1.493639 -0.850559 0.181008 3 6 0 1.245172 0.593210 0.442719 4 6 0 0.119152 1.033062 1.027383 5 1 0 3.040825 -2.294972 -0.370232 6 6 0 2.843381 -1.227535 -0.274019 7 6 0 2.297208 1.535809 0.024640 8 6 0 3.496684 1.117016 -0.420999 9 6 0 3.783822 -0.306918 -0.559206 10 1 0 2.056524 2.595082 0.110778 11 1 0 4.285494 1.814363 -0.697686 12 1 0 4.780409 -0.584084 -0.897519 13 16 0 -3.264143 0.003456 -0.436436 14 8 0 -2.523402 -0.669488 0.558654 15 8 0 -4.525857 0.641848 -0.466607 16 1 0 0.719812 -2.846057 0.189556 17 1 0 -0.474981 -1.570252 0.645016 18 1 0 -0.647809 0.371283 1.415626 19 1 0 -0.108784 2.077350 1.169709 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3507268 0.3617654 0.3314082 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 312.0478542115 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 0.013322 -0.001327 0.001788 Ang= 1.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146434264669E-01 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9996 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 0.003609607 -0.000191916 -0.004525546 2 6 -0.003245675 -0.000166754 0.004887385 3 6 -0.001056367 -0.002951148 -0.002196874 4 6 0.000890804 0.001075960 0.000014643 5 1 0.000049415 -0.000082631 -0.000167214 6 6 -0.000491824 0.000341976 0.000257745 7 6 -0.000918485 0.001053033 -0.000483648 8 6 0.000083248 -0.001021874 -0.000635304 9 6 0.000595828 0.000731203 0.000479515 10 1 0.000370460 0.000212744 0.000522456 11 1 -0.000070709 -0.000112610 -0.000192268 12 1 -0.000039116 -0.000071274 -0.000074049 13 16 -0.006275137 0.004592234 -0.001473544 14 8 0.001136706 -0.000898780 -0.000450818 15 8 0.004607418 -0.003851535 0.001537049 16 1 0.000140524 0.000669582 0.000281760 17 1 0.000400025 0.000578848 0.001782759 18 1 -0.000241240 -0.000470187 -0.001131025 19 1 0.000454519 0.000563130 0.001566979 ------------------------------------------------------------------- Cartesian Forces: Max 0.006275137 RMS 0.001884693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005995823 RMS 0.001038463 Search for a saddle point. Step number 40 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 31 37 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15939 0.00096 0.00270 0.00860 0.01050 Eigenvalues --- 0.01203 0.01537 0.01918 0.02245 0.02391 Eigenvalues --- 0.02737 0.02797 0.02969 0.03426 0.04552 Eigenvalues --- 0.07165 0.08524 0.08785 0.10235 0.10462 Eigenvalues --- 0.10719 0.10949 0.10993 0.11303 0.11395 Eigenvalues --- 0.11861 0.14708 0.15138 0.15796 0.17919 Eigenvalues --- 0.21826 0.24729 0.26294 0.26455 0.26555 Eigenvalues --- 0.27046 0.27499 0.27700 0.28056 0.28111 Eigenvalues --- 0.40310 0.41600 0.42987 0.45475 0.53101 Eigenvalues --- 0.62076 0.63332 0.65768 0.69530 0.72860 Eigenvalues --- 1.66248 Eigenvectors required to have negative eigenvalues: A28 R19 A29 D16 D15 1 0.44072 -0.36413 0.34239 -0.29801 -0.26537 D3 R1 D18 D4 D17 1 -0.21766 -0.20873 -0.18317 -0.16166 -0.15052 RFO step: Lambda0=4.298213918D-04 Lambda=-5.59814891D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12625965 RMS(Int)= 0.01053622 Iteration 2 RMS(Cart)= 0.02257734 RMS(Int)= 0.00077779 Iteration 3 RMS(Cart)= 0.00044332 RMS(Int)= 0.00067991 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00067991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54449 -0.00467 0.00000 -0.00040 -0.00040 2.54409 R2 2.04011 -0.00055 0.00000 -0.00054 -0.00054 2.03957 R3 2.05325 -0.00031 0.00000 -0.00079 -0.00079 2.05247 R4 2.81226 -0.00039 0.00000 -0.00025 0.00001 2.81228 R5 2.78436 -0.00023 0.00000 0.00040 0.00035 2.78471 R6 2.53760 -0.00002 0.00000 0.00018 0.00018 2.53778 R7 2.78378 -0.00001 0.00000 0.00043 0.00066 2.78444 R8 7.51389 0.00058 0.00000 -0.23615 -0.23615 7.27774 R9 2.05008 -0.00010 0.00000 0.00099 0.00099 2.05107 R10 2.03771 -0.00002 0.00000 0.00081 0.00081 2.03852 R11 2.05942 0.00000 0.00000 -0.00030 -0.00030 2.05912 R12 2.54468 0.00032 0.00000 -0.00004 -0.00031 2.54437 R13 2.54428 0.00043 0.00000 0.00034 0.00036 2.54463 R14 2.05920 0.00001 0.00000 -0.00015 -0.00015 2.05905 R15 2.75741 -0.00044 0.00000 0.00004 -0.00019 2.75722 R16 2.05717 -0.00004 0.00000 -0.00010 -0.00010 2.05708 R17 2.05665 0.00000 0.00000 0.00018 0.00018 2.05683 R18 2.66696 0.00041 0.00000 0.00172 0.00172 2.66868 R19 2.67273 -0.00600 0.00000 0.00097 0.00097 2.67370 A1 2.15455 0.00004 0.00000 0.00053 0.00053 2.15508 A2 2.15556 -0.00002 0.00000 -0.00130 -0.00131 2.15424 A3 1.97220 0.00006 0.00000 0.00104 0.00104 1.97323 A4 2.14018 0.00010 0.00000 -0.00188 -0.00219 2.13799 A5 2.09923 0.00004 0.00000 0.00283 0.00252 2.10175 A6 2.04370 -0.00014 0.00000 -0.00083 -0.00026 2.04344 A7 2.13453 0.00097 0.00000 0.00207 0.00061 2.13515 A8 2.03938 0.00029 0.00000 0.00031 -0.00076 2.03862 A9 1.42557 0.00027 0.00000 0.03728 0.03632 1.46189 A10 2.10927 -0.00127 0.00000 -0.00235 0.00012 2.10938 A11 0.79059 0.00105 0.00000 0.00366 0.00825 0.79884 A12 2.66453 -0.00067 0.00000 -0.07645 -0.07650 2.58803 A13 2.15175 -0.00011 0.00000 0.00310 0.00309 2.15485 A14 2.15548 0.00008 0.00000 0.00048 0.00047 2.15596 A15 1.97588 0.00003 0.00000 -0.00353 -0.00353 1.97234 A16 2.03067 0.00001 0.00000 0.00052 0.00055 2.03122 A17 2.12970 0.00013 0.00000 -0.00117 -0.00123 2.12847 A18 2.12282 -0.00014 0.00000 0.00064 0.00067 2.12349 A19 2.13075 -0.00021 0.00000 -0.00151 -0.00100 2.12974 A20 2.02844 0.00037 0.00000 0.00169 0.00144 2.02988 A21 2.12388 -0.00016 0.00000 -0.00027 -0.00054 2.12334 A22 2.10622 0.00000 0.00000 0.00033 0.00040 2.10662 A23 2.12989 0.00002 0.00000 -0.00039 -0.00043 2.12946 A24 2.04706 -0.00002 0.00000 0.00009 0.00005 2.04711 A25 2.10560 -0.00004 0.00000 0.00056 0.00032 2.10593 A26 2.13086 -0.00002 0.00000 -0.00031 -0.00019 2.13067 A27 2.04672 0.00007 0.00000 -0.00025 -0.00014 2.04658 A28 2.34408 0.00420 0.00000 -0.00588 -0.00588 2.33819 A29 1.90231 0.00114 0.00000 -0.04107 -0.04107 1.86124 D1 -3.12229 0.00026 0.00000 -0.00741 -0.00746 -3.12975 D2 0.00590 0.00058 0.00000 0.00361 0.00366 0.00956 D3 0.06758 -0.00178 0.00000 -0.01490 -0.01496 0.05263 D4 -3.08741 -0.00146 0.00000 -0.00388 -0.00383 -3.09124 D5 0.14575 0.00072 0.00000 0.04249 0.04232 0.18807 D6 -2.99228 0.00007 0.00000 0.02964 0.02995 -2.96234 D7 -0.22096 -0.00034 0.00000 -0.04186 -0.04271 -0.26367 D8 -2.98284 0.00041 0.00000 0.03178 0.03152 -2.95131 D9 0.16231 -0.00024 0.00000 0.01892 0.01915 0.18146 D10 2.93364 -0.00065 0.00000 -0.05257 -0.05351 2.88013 D11 -0.08617 -0.00010 0.00000 -0.02610 -0.02630 -0.11247 D12 3.05309 -0.00025 0.00000 -0.02820 -0.02862 3.02448 D13 3.04274 0.00020 0.00000 -0.01568 -0.01578 3.02696 D14 -0.10118 0.00005 0.00000 -0.01778 -0.01809 -0.11927 D15 0.08399 -0.00128 0.00000 -0.00897 -0.00892 0.07506 D16 -3.07150 -0.00155 0.00000 -0.00499 -0.00495 -3.07644 D17 -3.06130 -0.00060 0.00000 0.00439 0.00394 -3.05736 D18 0.06640 -0.00087 0.00000 0.00837 0.00791 0.07432 D19 0.60660 -0.00025 0.00000 0.11859 0.11900 0.72560 D20 -2.54889 -0.00052 0.00000 0.12257 0.12298 -2.42591 D21 -0.13960 0.00047 0.00000 -0.00640 -0.00641 -0.14601 D22 3.01824 0.00043 0.00000 -0.00042 -0.00025 3.01799 D23 3.00550 -0.00018 0.00000 -0.01907 -0.01859 2.98691 D24 -0.11985 -0.00021 0.00000 -0.01308 -0.01242 -0.13228 D25 -2.38688 0.00025 0.00000 0.04558 0.04411 -2.34276 D26 0.77096 0.00021 0.00000 0.05157 0.05028 0.82124 D27 -2.10124 -0.00007 0.00000 0.16128 0.16139 -1.93985 D28 1.48086 0.00046 0.00000 0.26247 0.26160 1.74246 D29 0.26057 0.00029 0.00000 0.12555 0.12631 0.38687 D30 0.00396 -0.00003 0.00000 0.00336 0.00341 0.00737 D31 -3.13915 0.00014 0.00000 0.00164 0.00176 -3.13739 D32 -3.14009 -0.00019 0.00000 0.00115 0.00097 -3.13912 D33 -0.00001 -0.00002 0.00000 -0.00057 -0.00068 -0.00069 D34 0.04400 -0.00050 0.00000 -0.00846 -0.00858 0.03542 D35 -3.10451 -0.00027 0.00000 -0.00443 -0.00438 -3.10889 D36 -3.11472 -0.00046 0.00000 -0.01475 -0.01505 -3.12978 D37 0.01996 -0.00023 0.00000 -0.01073 -0.01085 0.00910 D38 0.02796 0.00025 0.00000 0.01035 0.01051 0.03847 D39 -3.11219 0.00008 0.00000 0.01199 0.01209 -3.10011 D40 -3.10704 0.00003 0.00000 0.00651 0.00651 -3.10053 D41 0.03599 -0.00013 0.00000 0.00816 0.00808 0.04408 D42 -2.34732 0.00016 0.00000 0.23742 0.23742 -2.10990 Item Value Threshold Converged? Maximum Force 0.005996 0.000450 NO RMS Force 0.001038 0.000300 NO Maximum Displacement 0.817916 0.001800 NO RMS Displacement 0.144106 0.001200 NO Predicted change in Energy=-1.336225D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.812774 -0.000672 -0.541962 2 6 0 -0.596824 0.482637 -0.858702 3 6 0 -0.390964 1.874856 -1.342506 4 6 0 -1.361081 2.802315 -1.295872 5 1 0 0.453475 -1.345059 -0.273788 6 6 0 0.600179 -0.367471 -0.732169 7 6 0 0.943977 2.203506 -1.872618 8 6 0 1.982012 1.351758 -1.771449 9 6 0 1.809935 0.036578 -1.163553 10 1 0 1.052318 3.184928 -2.333385 11 1 0 2.975343 1.606801 -2.136426 12 1 0 2.694651 -0.591150 -1.074612 13 16 0 -4.414998 1.821537 -3.277847 14 8 0 -4.203587 1.803801 -1.881668 15 8 0 -5.097046 2.695422 -4.157035 16 1 0 -1.978892 -1.003722 -0.179778 17 1 0 -2.731389 0.566786 -0.659392 18 1 0 -2.333472 2.629163 -0.845850 19 1 0 -1.252046 3.799103 -1.693615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346272 0.000000 3 C 2.485965 1.488193 0.000000 4 C 2.937541 2.481151 1.342937 0.000000 5 H 2.648618 2.187630 3.496153 4.640903 0.000000 6 C 2.448073 1.473604 2.526442 3.769860 1.089639 7 C 3.772098 2.522594 1.473464 2.450408 3.922902 8 C 4.212020 2.870344 2.467518 3.675128 3.442708 9 C 3.675837 2.466655 2.873195 4.209769 2.130865 10 H 4.643921 3.492383 2.186594 2.654679 5.012119 11 H 5.296447 3.956854 3.469032 4.576063 4.306125 12 H 4.577036 3.468925 3.959037 5.292780 2.496511 13 S 4.192503 4.714167 4.465561 3.770486 6.538633 14 O 3.281298 3.975006 3.851212 3.069207 5.847120 15 O 5.578899 6.002285 5.544557 4.706923 7.887545 16 H 1.079296 2.140167 3.487070 4.014134 2.457998 17 H 1.086118 2.145501 2.766818 2.698230 3.734595 18 H 2.698056 2.761102 2.142191 1.085379 4.887614 19 H 4.009865 3.482146 2.137163 1.078737 5.602420 6 7 8 9 10 6 C 0.000000 7 C 2.833504 0.000000 8 C 2.438302 1.346562 0.000000 9 C 1.346424 2.438900 1.459057 0.000000 10 H 3.922737 1.089603 2.130872 3.443051 0.000000 11 H 3.392800 2.133565 1.088559 2.184093 2.495456 12 H 2.134037 3.392901 2.183650 1.088428 4.305871 13 S 6.035249 5.553303 6.588753 6.812202 5.713352 14 O 5.395547 5.163066 6.203074 6.308819 5.453082 15 O 7.319111 6.477229 7.590094 7.983531 6.432729 16 H 2.713219 4.657808 4.875496 4.050338 5.600986 17 H 3.460849 4.202272 4.906018 4.599883 4.896261 18 H 4.195122 3.460796 4.594770 4.897985 3.739681 19 H 4.659985 2.720384 4.056438 4.879886 2.469132 11 12 13 14 15 11 H 0.000000 12 H 2.457077 0.000000 13 S 7.481049 7.824475 0.000000 14 O 7.186149 7.346619 1.412206 0.000000 15 O 8.392343 9.000746 1.414863 2.602028 0.000000 16 H 5.931926 4.776290 4.849199 3.965839 6.262996 17 H 5.985821 5.563734 3.356374 2.278493 4.728735 18 H 5.558267 5.975347 3.301457 2.291608 4.313429 19 H 4.782582 5.935815 4.052755 3.567659 4.697934 16 17 18 19 16 H 0.000000 17 H 1.806315 0.000000 18 H 3.710422 2.108674 0.000000 19 H 5.087940 3.702155 1.804702 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 0.548310 -1.864069 0.355255 2 6 0 1.452854 -0.881195 0.187311 3 6 0 1.168078 0.536311 0.539872 4 6 0 0.080146 0.897908 1.239250 5 1 0 3.023628 -2.234040 -0.511403 6 6 0 2.787384 -1.181005 -0.361007 7 6 0 2.148452 1.541796 0.093818 8 6 0 3.329145 1.194581 -0.452656 9 6 0 3.667372 -0.208623 -0.665886 10 1 0 1.875322 2.584973 0.250071 11 1 0 4.065751 1.936995 -0.754642 12 1 0 4.652124 -0.427544 -1.074558 13 16 0 -3.140391 -0.052914 -0.475581 14 8 0 -2.491976 -0.659080 0.622803 15 8 0 -4.249960 0.815495 -0.604256 16 1 0 0.741518 -2.898392 0.114988 17 1 0 -0.463006 -1.691966 0.712008 18 1 0 -0.628504 0.187682 1.653305 19 1 0 -0.175537 1.923370 1.455421 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1458187 0.3877412 0.3561275 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 313.9048815454 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999721 -0.023423 0.001902 -0.002335 Ang= -2.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146796250658E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9996 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 0.003327886 -0.000038442 -0.003939268 2 6 -0.003146398 -0.000371385 0.003915313 3 6 -0.000723982 -0.002108237 -0.001058251 4 6 0.001344777 0.000910801 -0.000194191 5 1 0.000010102 -0.000068388 -0.000114061 6 6 -0.000856060 0.000371947 0.000257834 7 6 -0.000982092 0.000743992 -0.000270773 8 6 0.000007425 -0.000664063 -0.000533612 9 6 0.000738636 0.000588566 0.000266839 10 1 0.000195779 0.000111505 0.000198914 11 1 -0.000039093 -0.000090727 -0.000118188 12 1 -0.000041403 -0.000068374 -0.000093181 13 16 -0.004536800 0.005824241 -0.002025296 14 8 0.000427373 -0.001598354 -0.000672475 15 8 0.003395065 -0.004584289 0.002445773 16 1 0.000179848 0.000607257 0.000332811 17 1 0.000471463 0.000472205 0.001405936 18 1 -0.000341693 -0.000506752 -0.001298754 19 1 0.000569167 0.000468496 0.001494631 ------------------------------------------------------------------- Cartesian Forces: Max 0.005824241 RMS 0.001743067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005987884 RMS 0.001017907 Search for a saddle point. Step number 41 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.15769 0.00064 0.00400 0.00743 0.01140 Eigenvalues --- 0.01409 0.01744 0.01926 0.02246 0.02481 Eigenvalues --- 0.02744 0.02814 0.03117 0.03419 0.04619 Eigenvalues --- 0.07194 0.08588 0.08808 0.10201 0.10481 Eigenvalues --- 0.10725 0.10950 0.10996 0.11303 0.11425 Eigenvalues --- 0.12379 0.14889 0.15157 0.15882 0.18015 Eigenvalues --- 0.21906 0.24851 0.26297 0.26456 0.26556 Eigenvalues --- 0.27085 0.27501 0.27707 0.28065 0.28111 Eigenvalues --- 0.40366 0.41631 0.42987 0.45533 0.53151 Eigenvalues --- 0.61988 0.63339 0.65810 0.69568 0.72877 Eigenvalues --- 1.67053 Eigenvectors required to have negative eigenvalues: A28 R19 A29 R8 D16 1 -0.40028 0.33427 -0.32674 -0.31939 0.25921 D15 D18 R1 D17 D4 1 0.23278 0.19674 0.19118 0.17032 0.16391 RFO step: Lambda0=3.428138471D-04 Lambda=-4.36336701D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05161260 RMS(Int)= 0.00186728 Iteration 2 RMS(Cart)= 0.00212985 RMS(Int)= 0.00005686 Iteration 3 RMS(Cart)= 0.00000759 RMS(Int)= 0.00005667 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54409 -0.00449 0.00000 -0.00321 -0.00321 2.54087 R2 2.03957 -0.00048 0.00000 -0.00002 -0.00002 2.03955 R3 2.05247 -0.00030 0.00000 -0.00025 -0.00025 2.05221 R4 2.81228 -0.00050 0.00000 0.00053 0.00055 2.81283 R5 2.78471 -0.00046 0.00000 0.00163 0.00164 2.78635 R6 2.53778 -0.00053 0.00000 -0.00053 -0.00053 2.53726 R7 2.78444 -0.00033 0.00000 0.00044 0.00045 2.78489 R8 7.27774 0.00075 0.00000 -0.02440 -0.02440 7.25334 R9 2.05107 -0.00015 0.00000 -0.00039 -0.00039 2.05068 R10 2.03852 -0.00006 0.00000 -0.00036 -0.00036 2.03816 R11 2.05912 0.00001 0.00000 0.00016 0.00016 2.05928 R12 2.54437 0.00056 0.00000 0.00021 0.00020 2.54457 R13 2.54463 0.00026 0.00000 0.00014 0.00012 2.54475 R14 2.05905 0.00004 0.00000 0.00000 0.00000 2.05905 R15 2.75722 -0.00029 0.00000 -0.00028 -0.00031 2.75691 R16 2.05708 -0.00002 0.00000 -0.00002 -0.00002 2.05706 R17 2.05683 0.00000 0.00000 -0.00002 -0.00002 2.05681 R18 2.66868 -0.00023 0.00000 0.00028 0.00028 2.66896 R19 2.67370 -0.00599 0.00000 -0.00526 -0.00526 2.66844 A1 2.15508 0.00004 0.00000 0.00070 0.00069 2.15577 A2 2.15424 -0.00011 0.00000 0.00253 0.00251 2.15676 A3 1.97323 0.00013 0.00000 -0.00290 -0.00291 1.97032 A4 2.13799 0.00024 0.00000 0.00372 0.00365 2.14164 A5 2.10175 -0.00003 0.00000 -0.00251 -0.00258 2.09918 A6 2.04344 -0.00020 0.00000 -0.00118 -0.00118 2.04226 A7 2.13515 0.00087 0.00000 0.00541 0.00539 2.14053 A8 2.03862 0.00046 0.00000 0.00036 0.00025 2.03887 A9 1.46189 -0.00003 0.00000 -0.01191 -0.01206 1.44984 A10 2.10938 -0.00133 0.00000 -0.00585 -0.00576 2.10363 A11 0.79884 0.00120 0.00000 0.00800 0.00832 0.80716 A12 2.58803 -0.00060 0.00000 0.02454 0.02466 2.61269 A13 2.15485 -0.00010 0.00000 -0.00260 -0.00260 2.15224 A14 2.15596 0.00005 0.00000 0.00069 0.00069 2.15665 A15 1.97234 0.00005 0.00000 0.00188 0.00188 1.97423 A16 2.03122 -0.00002 0.00000 -0.00081 -0.00083 2.03039 A17 2.12847 0.00011 0.00000 0.00152 0.00151 2.12998 A18 2.12349 -0.00009 0.00000 -0.00075 -0.00077 2.12272 A19 2.12974 -0.00017 0.00000 -0.00009 -0.00010 2.12964 A20 2.02988 0.00022 0.00000 0.00123 0.00123 2.03111 A21 2.12334 -0.00005 0.00000 -0.00126 -0.00126 2.12208 A22 2.10662 -0.00010 0.00000 -0.00007 -0.00011 2.10650 A23 2.12946 0.00008 0.00000 -0.00001 0.00001 2.12946 A24 2.04711 0.00002 0.00000 0.00009 0.00011 2.04722 A25 2.10593 -0.00008 0.00000 -0.00032 -0.00039 2.10553 A26 2.13067 0.00001 0.00000 -0.00007 -0.00008 2.13059 A27 2.04658 0.00007 0.00000 0.00043 0.00041 2.04700 A28 2.33819 0.00436 0.00000 0.00964 0.00964 2.34783 A29 1.86124 0.00070 0.00000 0.01374 0.01374 1.87498 D1 -3.12975 0.00034 0.00000 -0.00675 -0.00676 -3.13651 D2 0.00956 0.00056 0.00000 0.01175 0.01175 0.02131 D3 0.05263 -0.00141 0.00000 -0.01745 -0.01745 0.03518 D4 -3.09124 -0.00119 0.00000 0.00105 0.00106 -3.09019 D5 0.18807 0.00056 0.00000 0.02434 0.02433 0.21240 D6 -2.96234 0.00010 0.00000 0.01416 0.01418 -2.94815 D7 -0.26367 -0.00039 0.00000 0.03708 0.03711 -0.22656 D8 -2.95131 0.00035 0.00000 0.00642 0.00639 -2.94492 D9 0.18146 -0.00011 0.00000 -0.00376 -0.00376 0.17771 D10 2.88013 -0.00060 0.00000 0.01916 0.01917 2.89930 D11 -0.11247 -0.00006 0.00000 0.00821 0.00823 -0.10424 D12 3.02448 -0.00018 0.00000 -0.00164 -0.00161 3.02287 D13 3.02696 0.00015 0.00000 0.02574 0.02572 3.05268 D14 -0.11927 0.00002 0.00000 0.01589 0.01588 -0.10340 D15 0.07506 -0.00116 0.00000 -0.00545 -0.00546 0.06960 D16 -3.07644 -0.00130 0.00000 -0.00918 -0.00919 -3.08563 D17 -3.05736 -0.00070 0.00000 0.00510 0.00502 -3.05235 D18 0.07432 -0.00083 0.00000 0.00138 0.00129 0.07561 D19 0.72560 -0.00058 0.00000 -0.03235 -0.03225 0.69335 D20 -2.42591 -0.00071 0.00000 -0.03607 -0.03598 -2.46189 D21 -0.14601 0.00028 0.00000 -0.01546 -0.01545 -0.16145 D22 3.01799 0.00017 0.00000 -0.00992 -0.00991 3.00808 D23 2.98691 -0.00016 0.00000 -0.02542 -0.02530 2.96160 D24 -0.13228 -0.00027 0.00000 -0.01989 -0.01977 -0.15205 D25 -2.34276 0.00035 0.00000 -0.02917 -0.02930 -2.37206 D26 0.82124 0.00024 0.00000 -0.02364 -0.02376 0.79747 D27 -1.93985 -0.00001 0.00000 -0.08028 -0.08032 -2.02017 D28 1.74246 0.00013 0.00000 -0.10277 -0.10270 1.63976 D29 0.38687 0.00018 0.00000 -0.07095 -0.07097 0.31590 D30 0.00737 -0.00002 0.00000 -0.00959 -0.00958 -0.00222 D31 -3.13739 0.00014 0.00000 0.00637 0.00637 -3.13102 D32 -3.13912 -0.00015 0.00000 -0.01995 -0.01994 3.12413 D33 -0.00069 0.00001 0.00000 -0.00399 -0.00399 -0.00468 D34 0.03542 -0.00035 0.00000 0.02267 0.02266 0.05808 D35 -3.10889 -0.00021 0.00000 0.02432 0.02432 -3.08457 D36 -3.12978 -0.00023 0.00000 0.01688 0.01688 -3.11290 D37 0.00910 -0.00009 0.00000 0.01853 0.01853 0.02763 D38 0.03847 0.00019 0.00000 -0.01010 -0.01011 0.02837 D39 -3.10011 0.00004 0.00000 -0.02531 -0.02531 -3.12542 D40 -3.10053 0.00005 0.00000 -0.01168 -0.01168 -3.11221 D41 0.04408 -0.00010 0.00000 -0.02689 -0.02689 0.01719 D42 -2.10990 0.00021 0.00000 -0.10996 -0.10996 -2.21986 Item Value Threshold Converged? Maximum Force 0.005988 0.000450 NO RMS Force 0.001018 0.000300 NO Maximum Displacement 0.265662 0.001800 NO RMS Displacement 0.051276 0.001200 NO Predicted change in Energy=-5.629905D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.812326 -0.010124 -0.580930 2 6 0 -0.594609 0.481484 -0.869651 3 6 0 -0.384521 1.868296 -1.367848 4 6 0 -1.349633 2.801349 -1.341377 5 1 0 0.448642 -1.346519 -0.272092 6 6 0 0.603602 -0.364280 -0.717840 7 6 0 0.958148 2.194407 -1.880375 8 6 0 2.000891 1.354614 -1.736029 9 6 0 1.821607 0.043404 -1.122058 10 1 0 1.070134 3.166087 -2.360510 11 1 0 3.003685 1.617456 -2.068076 12 1 0 2.704819 -0.584276 -1.019086 13 16 0 -4.435617 1.875667 -3.255501 14 8 0 -4.188608 1.767384 -1.869138 15 8 0 -5.237629 2.718800 -4.055419 16 1 0 -1.979250 -1.011596 -0.214810 17 1 0 -2.733376 0.548921 -0.716931 18 1 0 -2.327448 2.635106 -0.901110 19 1 0 -1.229695 3.794938 -1.743446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344572 0.000000 3 C 2.487233 1.488485 0.000000 4 C 2.949025 2.484827 1.342658 0.000000 5 H 2.644486 2.187931 3.497124 4.645640 0.000000 6 C 2.445583 1.474473 2.526518 3.771622 1.089723 7 C 3.771477 2.523237 1.473700 2.446375 3.922286 8 C 4.211577 2.872209 2.467714 3.670804 3.442195 9 C 3.674391 2.468546 2.873611 4.208458 2.130577 10 H 4.643684 3.493011 2.187615 2.650838 5.011123 11 H 5.296657 3.959087 3.468887 4.569581 4.305688 12 H 4.574519 3.470504 3.959895 5.291966 2.495866 13 S 4.194186 4.731741 4.469303 3.747540 6.568044 14 O 3.235078 3.945801 3.838300 3.067147 5.809564 15 O 5.590331 6.059071 5.612401 4.742294 7.948211 16 H 1.079284 2.139004 3.488042 4.025435 2.451554 17 H 1.085984 2.145273 2.771563 2.716267 3.730391 18 H 2.713873 2.764383 2.140282 1.085171 4.894454 19 H 4.021119 3.485087 2.137134 1.078547 5.605023 6 7 8 9 10 6 C 0.000000 7 C 2.832679 0.000000 8 C 2.437975 1.346625 0.000000 9 C 1.346527 2.438733 1.458895 0.000000 10 H 3.921672 1.089602 2.130192 3.442328 0.000000 11 H 3.392759 2.133618 1.088548 2.184010 2.494472 12 H 2.134072 3.393193 2.183762 1.088416 4.305442 13 S 6.070487 5.575417 6.633922 6.860147 5.725337 14 O 5.369800 5.164452 6.204674 6.297056 5.463715 15 O 7.400324 6.587371 7.722483 8.099084 6.546805 16 H 2.709830 4.656272 4.873867 4.047547 5.599626 17 H 3.459676 4.205778 4.909275 4.600820 4.900775 18 H 4.197732 3.456634 4.590345 4.896978 3.735687 19 H 4.659608 2.714242 4.048694 4.875508 2.462811 11 12 13 14 15 11 H 0.000000 12 H 2.457097 0.000000 13 S 7.537895 7.876465 0.000000 14 O 7.196605 7.332955 1.412354 0.000000 15 O 8.548786 9.122067 1.412078 2.604892 0.000000 16 H 5.930949 4.771788 4.859613 3.916733 6.267629 17 H 5.990094 5.563218 3.331999 2.220345 4.703738 18 H 5.551432 5.975119 3.250274 2.270228 4.292531 19 H 4.771616 5.931494 4.030862 3.589141 4.750455 16 17 18 19 16 H 0.000000 17 H 1.804452 0.000000 18 H 3.727021 2.133275 0.000000 19 H 5.099150 3.721749 1.805492 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 0.538303 -1.844888 0.344410 2 6 0 1.455154 -0.873452 0.190883 3 6 0 1.172195 0.555325 0.497667 4 6 0 0.077216 0.949160 1.167477 5 1 0 3.024883 -2.252495 -0.458142 6 6 0 2.800852 -1.195210 -0.318665 7 6 0 2.171610 1.541872 0.050805 8 6 0 3.370451 1.172254 -0.438647 9 6 0 3.700870 -0.237963 -0.613252 10 1 0 1.899605 2.591051 0.162473 11 1 0 4.128441 1.901125 -0.719956 12 1 0 4.690961 -0.474436 -0.998542 13 16 0 -3.154303 -0.026093 -0.460475 14 8 0 -2.464813 -0.667717 0.591982 15 8 0 -4.339006 0.737354 -0.547595 16 1 0 0.730638 -2.885107 0.130382 17 1 0 -0.481237 -1.662273 0.670831 18 1 0 -0.645893 0.257233 1.586936 19 1 0 -0.167897 1.982710 1.354445 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2252521 0.3832348 0.3509640 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 313.8156552662 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.008193 -0.000365 0.000014 Ang= 0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146727227792E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9996 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 0.001922704 -0.000142082 -0.002496909 2 6 -0.001230886 -0.000238096 0.001717210 3 6 -0.000023771 -0.001885867 -0.000615365 4 6 0.000670750 0.000451152 0.000166656 5 1 0.000095789 0.000146308 0.000337574 6 6 -0.000893104 0.000451050 0.000074930 7 6 -0.000477997 0.000617350 -0.000050908 8 6 0.000065954 -0.000430595 -0.000112088 9 6 0.000345542 0.000265121 -0.000231609 10 1 0.000116137 0.000186655 0.000395391 11 1 -0.000124832 -0.000290247 -0.000571662 12 1 0.000011515 0.000098799 0.000244283 13 16 -0.003913903 0.003714013 -0.000028904 14 8 0.000044355 -0.001042604 -0.001521865 15 8 0.002733449 -0.002917493 0.000998885 16 1 0.000193741 0.000424651 0.000285155 17 1 0.000307508 0.000661453 0.001174972 18 1 -0.000343690 -0.000453149 -0.001117902 19 1 0.000500739 0.000383578 0.001352155 ------------------------------------------------------------------- Cartesian Forces: Max 0.003913903 RMS 0.001166114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003860352 RMS 0.000778552 Search for a saddle point. Step number 42 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 26 27 29 31 32 34 35 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.12256 0.00076 0.00252 0.00760 0.01113 Eigenvalues --- 0.01291 0.01596 0.01926 0.02233 0.02279 Eigenvalues --- 0.02733 0.02787 0.02847 0.03395 0.04548 Eigenvalues --- 0.07231 0.08514 0.08778 0.10186 0.10469 Eigenvalues --- 0.10725 0.10946 0.10992 0.11299 0.11418 Eigenvalues --- 0.12194 0.14700 0.15134 0.15795 0.17967 Eigenvalues --- 0.21771 0.24763 0.26299 0.26456 0.26556 Eigenvalues --- 0.27046 0.27499 0.27704 0.28056 0.28111 Eigenvalues --- 0.40356 0.41623 0.42994 0.45497 0.53135 Eigenvalues --- 0.61916 0.63325 0.65808 0.69638 0.72884 Eigenvalues --- 1.66899 Eigenvectors required to have negative eigenvalues: A28 A29 R19 D16 D15 1 0.42923 0.34857 -0.34266 -0.27543 -0.24223 D3 R1 D18 D4 R8 1 -0.19799 -0.19435 -0.18943 -0.18688 0.16635 RFO step: Lambda0=3.307397273D-04 Lambda=-2.46891567D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04504826 RMS(Int)= 0.00083485 Iteration 2 RMS(Cart)= 0.00140767 RMS(Int)= 0.00033831 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00033831 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54087 -0.00276 0.00000 0.00566 0.00566 2.54653 R2 2.03955 -0.00033 0.00000 0.00077 0.00077 2.04032 R3 2.05221 -0.00007 0.00000 0.00048 0.00048 2.05270 R4 2.81283 -0.00102 0.00000 0.00029 0.00031 2.81314 R5 2.78635 -0.00073 0.00000 -0.00082 -0.00088 2.78547 R6 2.53726 -0.00032 0.00000 0.00227 0.00227 2.53952 R7 2.78489 -0.00017 0.00000 -0.00018 -0.00012 2.78477 R8 7.25334 0.00120 0.00000 0.12888 0.12888 7.38222 R9 2.05068 -0.00007 0.00000 -0.00036 -0.00036 2.05032 R10 2.03816 -0.00010 0.00000 -0.00012 -0.00012 2.03804 R11 2.05928 -0.00001 0.00000 0.00014 0.00014 2.05942 R12 2.54457 0.00033 0.00000 0.00003 -0.00004 2.54453 R13 2.54475 0.00018 0.00000 -0.00021 -0.00015 2.54460 R14 2.05905 0.00000 0.00000 0.00009 0.00009 2.05914 R15 2.75691 -0.00025 0.00000 -0.00087 -0.00088 2.75603 R16 2.05706 -0.00001 0.00000 0.00025 0.00025 2.05731 R17 2.05681 -0.00002 0.00000 0.00013 0.00013 2.05694 R18 2.66896 -0.00068 0.00000 0.00336 0.00336 2.67232 R19 2.66844 -0.00386 0.00000 0.00992 0.00992 2.67836 A1 2.15577 0.00006 0.00000 -0.00082 -0.00082 2.15495 A2 2.15676 -0.00030 0.00000 -0.00076 -0.00077 2.15599 A3 1.97032 0.00027 0.00000 0.00143 0.00143 1.97175 A4 2.14164 -0.00034 0.00000 -0.00232 -0.00222 2.13942 A5 2.09918 0.00031 0.00000 -0.00019 -0.00010 2.09907 A6 2.04226 0.00003 0.00000 0.00259 0.00239 2.04465 A7 2.14053 0.00033 0.00000 -0.00397 -0.00429 2.13624 A8 2.03887 0.00037 0.00000 0.00441 0.00320 2.04207 A9 1.44984 0.00012 0.00000 0.00139 0.00066 1.45050 A10 2.10363 -0.00071 0.00000 -0.00060 0.00089 2.10451 A11 0.80716 0.00061 0.00000 -0.02557 -0.02411 0.78305 A12 2.61269 -0.00064 0.00000 0.03423 0.03342 2.64611 A13 2.15224 -0.00007 0.00000 0.00057 0.00057 2.15281 A14 2.15665 0.00002 0.00000 -0.00073 -0.00073 2.15592 A15 1.97423 0.00005 0.00000 0.00015 0.00015 1.97438 A16 2.03039 0.00002 0.00000 -0.00096 -0.00081 2.02958 A17 2.12998 0.00003 0.00000 0.00082 0.00051 2.13049 A18 2.12272 -0.00005 0.00000 0.00020 0.00035 2.12307 A19 2.12964 -0.00020 0.00000 0.00076 0.00068 2.13032 A20 2.03111 0.00012 0.00000 -0.00092 -0.00088 2.03023 A21 2.12208 0.00008 0.00000 0.00017 0.00021 2.12229 A22 2.10650 -0.00016 0.00000 0.00112 0.00099 2.10749 A23 2.12946 0.00011 0.00000 -0.00075 -0.00069 2.12878 A24 2.04722 0.00004 0.00000 -0.00037 -0.00031 2.04691 A25 2.10553 -0.00005 0.00000 0.00089 0.00063 2.10616 A26 2.13059 0.00000 0.00000 -0.00061 -0.00049 2.13010 A27 2.04700 0.00006 0.00000 -0.00022 -0.00010 2.04690 A28 2.34783 0.00383 0.00000 -0.01974 -0.01974 2.32810 A29 1.87498 0.00094 0.00000 -0.02862 -0.02862 1.84636 D1 -3.13651 0.00045 0.00000 0.00155 0.00152 -3.13499 D2 0.02131 0.00026 0.00000 -0.00455 -0.00451 0.01680 D3 0.03518 -0.00106 0.00000 0.00772 0.00768 0.04286 D4 -3.09019 -0.00125 0.00000 0.00162 0.00166 -3.08853 D5 0.21240 0.00021 0.00000 -0.06632 -0.06617 0.14623 D6 -2.94815 -0.00022 0.00000 -0.07616 -0.07594 -3.02409 D7 -0.22656 -0.00069 0.00000 -0.02333 -0.02417 -0.25073 D8 -2.94492 0.00040 0.00000 -0.06043 -0.06034 -3.00526 D9 0.17771 -0.00003 0.00000 -0.07027 -0.07011 0.10760 D10 2.89930 -0.00050 0.00000 -0.01744 -0.01834 2.88096 D11 -0.10424 -0.00010 0.00000 0.04181 0.04168 -0.06255 D12 3.02287 -0.00004 0.00000 0.04640 0.04613 3.06900 D13 3.05268 -0.00028 0.00000 0.03609 0.03602 3.08870 D14 -0.10340 -0.00021 0.00000 0.04068 0.04047 -0.06293 D15 0.06960 -0.00118 0.00000 0.00798 0.00811 0.07771 D16 -3.08563 -0.00131 0.00000 0.00704 0.00716 -3.07847 D17 -3.05235 -0.00075 0.00000 0.01813 0.01819 -3.03415 D18 0.07561 -0.00088 0.00000 0.01719 0.01724 0.09285 D19 0.69335 -0.00021 0.00000 -0.04016 -0.04034 0.65301 D20 -2.46189 -0.00034 0.00000 -0.04111 -0.04128 -2.50317 D21 -0.16145 0.00040 0.00000 0.05614 0.05609 -0.10537 D22 3.00808 0.00022 0.00000 0.05569 0.05574 3.06382 D23 2.96160 0.00000 0.00000 0.04648 0.04645 3.00805 D24 -0.15205 -0.00019 0.00000 0.04602 0.04610 -0.10595 D25 -2.37206 0.00038 0.00000 -0.02389 -0.02436 -2.39643 D26 0.79747 0.00019 0.00000 -0.02435 -0.02471 0.77276 D27 -2.02017 -0.00012 0.00000 0.02667 0.02661 -1.99356 D28 1.63976 0.00052 0.00000 -0.01014 -0.01064 1.62912 D29 0.31590 0.00011 0.00000 0.09118 0.09174 0.40764 D30 -0.00222 0.00015 0.00000 0.00850 0.00852 0.00630 D31 -3.13102 0.00002 0.00000 0.00298 0.00306 -3.12796 D32 3.12413 0.00022 0.00000 0.01332 0.01319 3.13732 D33 -0.00468 0.00009 0.00000 0.00780 0.00773 0.00306 D34 0.05808 -0.00052 0.00000 -0.00768 -0.00773 0.05035 D35 -3.08457 -0.00047 0.00000 -0.00269 -0.00264 -3.08722 D36 -3.11290 -0.00032 0.00000 -0.00722 -0.00738 -3.12028 D37 0.02763 -0.00027 0.00000 -0.00223 -0.00229 0.02534 D38 0.02837 0.00020 0.00000 -0.02665 -0.02653 0.00183 D39 -3.12542 0.00032 0.00000 -0.02139 -0.02133 3.13644 D40 -3.11221 0.00015 0.00000 -0.03141 -0.03139 3.13959 D41 0.01719 0.00027 0.00000 -0.02615 -0.02618 -0.00900 D42 -2.21986 0.00023 0.00000 0.03269 0.03269 -2.18717 Item Value Threshold Converged? Maximum Force 0.003860 0.000450 NO RMS Force 0.000779 0.000300 NO Maximum Displacement 0.144272 0.001800 NO RMS Displacement 0.045286 0.001200 NO Predicted change in Energy= 3.863828D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804775 0.008898 -0.543390 2 6 0 -0.587115 0.483057 -0.872654 3 6 0 -0.375875 1.866690 -1.379619 4 6 0 -1.354640 2.787498 -1.388623 5 1 0 0.440405 -1.369830 -0.330297 6 6 0 0.603267 -0.377643 -0.750650 7 6 0 0.979500 2.208687 -1.846102 8 6 0 2.016997 1.361039 -1.710916 9 6 0 1.824007 0.030302 -1.146197 10 1 0 1.104316 3.198567 -2.284165 11 1 0 3.027347 1.634191 -2.010595 12 1 0 2.700602 -0.610151 -1.067443 13 16 0 -4.472845 1.850811 -3.245437 14 8 0 -4.252999 1.781802 -1.850205 15 8 0 -5.235988 2.715536 -4.069257 16 1 0 -1.973674 -0.989606 -0.168959 17 1 0 -2.721902 0.579660 -0.657522 18 1 0 -2.339586 2.615115 -0.967494 19 1 0 -1.238228 3.776494 -1.802702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347567 0.000000 3 C 2.488458 1.488649 0.000000 4 C 2.938990 2.483096 1.343857 0.000000 5 H 2.643318 2.187039 3.498922 4.650336 0.000000 6 C 2.447659 1.474008 2.528112 3.776046 1.089797 7 C 3.779989 2.525803 1.473638 2.447962 3.923528 8 C 4.218689 2.873140 2.468051 3.675132 3.442295 9 C 3.678572 2.468466 2.875115 4.214819 2.130826 10 H 4.654793 3.496755 2.187022 2.649045 5.012847 11 H 5.305061 3.960348 3.469021 4.573705 4.305789 12 H 4.577802 3.470177 3.961932 5.300205 2.495794 13 S 4.220462 4.753920 4.501855 3.748112 6.558247 14 O 3.293138 4.010119 3.906501 3.102413 5.854139 15 O 5.615234 6.067475 5.619199 4.717610 7.930415 16 H 1.079693 2.141605 3.489569 4.017126 2.449159 17 H 1.086240 2.147773 2.771591 2.697863 3.729313 18 H 2.694114 2.761488 2.141529 1.084981 4.900424 19 H 4.012683 3.483628 2.137757 1.078483 5.609852 6 7 8 9 10 6 C 0.000000 7 C 2.833843 0.000000 8 C 2.437982 1.346545 0.000000 9 C 1.346507 2.438939 1.458428 0.000000 10 H 3.923263 1.089651 2.130284 3.442504 0.000000 11 H 3.392801 2.133256 1.088681 2.183500 2.494025 12 H 2.133830 3.393281 2.183338 1.088486 4.305215 13 S 6.079218 5.640415 6.686754 6.882690 5.817664 14 O 5.427296 5.249885 6.285642 6.363442 5.558450 15 O 7.394445 6.620544 7.746111 8.099278 6.604493 16 H 2.711732 4.665097 4.881457 4.051863 5.611499 17 H 3.461481 4.215071 4.917047 4.604985 4.913714 18 H 4.202856 3.457378 4.594039 4.903947 3.732894 19 H 4.664201 2.716288 4.054546 4.882852 2.460350 11 12 13 14 15 11 H 0.000000 12 H 2.456292 0.000000 13 S 7.604252 7.890396 0.000000 14 O 7.283609 7.395048 1.414131 0.000000 15 O 8.584294 9.113756 1.417327 2.600446 0.000000 16 H 5.940215 4.774947 4.876325 3.962653 6.291510 17 H 5.999726 5.566618 3.373267 2.282958 4.745791 18 H 5.554659 5.984632 3.213095 2.265996 4.245017 19 H 4.777847 5.941183 4.031437 3.615231 4.716459 16 17 18 19 16 H 0.000000 17 H 1.805862 0.000000 18 H 3.710197 2.094116 0.000000 19 H 5.091730 3.705735 1.805371 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 0.548692 -1.840584 0.387855 2 6 0 1.462197 -0.869664 0.190979 3 6 0 1.185648 0.562962 0.486239 4 6 0 0.071156 0.965346 1.120230 5 1 0 2.999109 -2.258220 -0.511127 6 6 0 2.793584 -1.200458 -0.348171 7 6 0 2.213363 1.539481 0.083972 8 6 0 3.404833 1.158719 -0.414629 9 6 0 3.704256 -0.251345 -0.636171 10 1 0 1.967732 2.590054 0.236623 11 1 0 4.181796 1.879103 -0.664836 12 1 0 4.682731 -0.495170 -1.045973 13 16 0 -3.173082 -0.041825 -0.463711 14 8 0 -2.519456 -0.667586 0.623010 15 8 0 -4.330030 0.770321 -0.567186 16 1 0 0.735755 -2.884288 0.184319 17 1 0 -0.462433 -1.651266 0.736712 18 1 0 -0.667310 0.279304 1.521726 19 1 0 -0.174551 2.001069 1.293525 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2152321 0.3794423 0.3476439 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 313.2788753724 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002398 0.000343 0.001519 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.144699468166E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9996 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 0.004528690 0.000585481 -0.003898053 2 6 -0.004185196 -0.001002039 0.002610135 3 6 -0.000798210 -0.001106766 0.000648509 4 6 0.001802481 -0.000040095 -0.000273557 5 1 0.000148868 0.000049747 0.000149471 6 6 -0.001247001 0.000517158 0.000136981 7 6 -0.001167605 0.000315227 -0.000437964 8 6 0.000279234 -0.000288266 -0.000191900 9 6 0.000394779 0.000179224 0.000013983 10 1 0.000114444 0.000108989 0.000207478 11 1 -0.000115766 -0.000284166 -0.000639760 12 1 0.000039366 0.000095791 0.000287489 13 16 -0.006246496 0.006813425 -0.001464118 14 8 0.000587479 -0.001513127 -0.002097591 15 8 0.004900137 -0.005709886 0.003151203 16 1 0.000290952 0.000779262 0.000230357 17 1 0.000616109 0.000537564 0.001342470 18 1 -0.000486852 -0.000562826 -0.001337224 19 1 0.000544587 0.000525300 0.001562090 ------------------------------------------------------------------- Cartesian Forces: Max 0.006813425 RMS 0.002057572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007953712 RMS 0.001288496 Search for a saddle point. Step number 43 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 26 27 31 32 36 37 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.09617 0.00068 0.00293 0.00755 0.01165 Eigenvalues --- 0.01332 0.01669 0.01923 0.02209 0.02280 Eigenvalues --- 0.02742 0.02798 0.02854 0.03348 0.04525 Eigenvalues --- 0.07114 0.08356 0.08773 0.10111 0.10472 Eigenvalues --- 0.10712 0.10940 0.10988 0.11304 0.11415 Eigenvalues --- 0.11927 0.14309 0.15127 0.15762 0.18006 Eigenvalues --- 0.21586 0.24786 0.26301 0.26457 0.26555 Eigenvalues --- 0.27063 0.27498 0.27713 0.28062 0.28111 Eigenvalues --- 0.40397 0.41618 0.42998 0.45530 0.53156 Eigenvalues --- 0.61682 0.63340 0.65831 0.69626 0.72867 Eigenvalues --- 1.67053 Eigenvectors required to have negative eigenvalues: A28 R8 A29 R19 D16 1 -0.39048 -0.35181 -0.32063 0.31158 0.27603 D15 D28 D29 R1 D4 1 0.26592 -0.26416 -0.19162 0.17497 0.16009 RFO step: Lambda0=7.329934961D-04 Lambda=-1.08432495D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08025551 RMS(Int)= 0.00456463 Iteration 2 RMS(Cart)= 0.00564600 RMS(Int)= 0.00017980 Iteration 3 RMS(Cart)= 0.00004977 RMS(Int)= 0.00017739 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54653 -0.00615 0.00000 -0.00253 -0.00253 2.54400 R2 2.04032 -0.00069 0.00000 -0.00008 -0.00008 2.04024 R3 2.05270 -0.00038 0.00000 0.00063 0.00063 2.05333 R4 2.81314 -0.00131 0.00000 -0.00144 -0.00154 2.81160 R5 2.78547 -0.00088 0.00000 0.00011 0.00003 2.78550 R6 2.53952 -0.00141 0.00000 -0.00239 -0.00239 2.53713 R7 2.78477 -0.00056 0.00000 0.00094 0.00094 2.78571 R8 7.38222 0.00081 0.00000 -0.07994 -0.07994 7.30228 R9 2.05032 0.00001 0.00000 -0.00018 -0.00018 2.05014 R10 2.03804 -0.00006 0.00000 -0.00048 -0.00048 2.03756 R11 2.05942 -0.00001 0.00000 -0.00005 -0.00005 2.05937 R12 2.54453 0.00041 0.00000 0.00038 0.00040 2.54493 R13 2.54460 0.00030 0.00000 0.00022 0.00030 2.54491 R14 2.05914 0.00003 0.00000 -0.00015 -0.00015 2.05900 R15 2.75603 -0.00008 0.00000 0.00026 0.00036 2.75639 R16 2.05731 0.00000 0.00000 -0.00022 -0.00022 2.05709 R17 2.05694 0.00000 0.00000 -0.00037 -0.00037 2.05657 R18 2.67232 -0.00140 0.00000 -0.00384 -0.00384 2.66848 R19 2.67836 -0.00795 0.00000 -0.00646 -0.00646 2.67190 A1 2.15495 0.00002 0.00000 0.00051 0.00050 2.15545 A2 2.15599 -0.00024 0.00000 0.00142 0.00142 2.15741 A3 1.97175 0.00027 0.00000 -0.00181 -0.00181 1.96994 A4 2.13942 -0.00024 0.00000 0.00206 0.00238 2.14180 A5 2.09907 0.00017 0.00000 -0.00102 -0.00071 2.09837 A6 2.04465 0.00007 0.00000 -0.00111 -0.00179 2.04286 A7 2.13624 0.00060 0.00000 0.00473 0.00484 2.14108 A8 2.04207 0.00050 0.00000 -0.00394 -0.00480 2.03727 A9 1.45050 -0.00011 0.00000 -0.01645 -0.01656 1.43394 A10 2.10451 -0.00110 0.00000 0.00001 0.00032 2.10483 A11 0.78305 0.00097 0.00000 0.01888 0.01904 0.80209 A12 2.64611 -0.00065 0.00000 -0.00686 -0.00733 2.63878 A13 2.15281 -0.00004 0.00000 -0.00280 -0.00281 2.15000 A14 2.15592 0.00000 0.00000 0.00041 0.00040 2.15632 A15 1.97438 0.00004 0.00000 0.00230 0.00229 1.97667 A16 2.02958 0.00012 0.00000 0.00042 0.00069 2.03027 A17 2.13049 0.00001 0.00000 -0.00017 -0.00070 2.12979 A18 2.12307 -0.00013 0.00000 -0.00024 0.00003 2.12310 A19 2.13032 -0.00019 0.00000 0.00097 0.00058 2.13090 A20 2.03023 0.00017 0.00000 -0.00041 -0.00022 2.03001 A21 2.12229 0.00003 0.00000 -0.00051 -0.00032 2.12198 A22 2.10749 -0.00028 0.00000 -0.00075 -0.00103 2.10646 A23 2.12878 0.00017 0.00000 0.00058 0.00071 2.12949 A24 2.04691 0.00011 0.00000 0.00019 0.00033 2.04723 A25 2.10616 -0.00011 0.00000 -0.00121 -0.00158 2.10458 A26 2.13010 0.00003 0.00000 0.00073 0.00090 2.13100 A27 2.04690 0.00008 0.00000 0.00053 0.00070 2.04760 A28 2.32810 0.00484 0.00000 0.02500 0.02500 2.35309 A29 1.84636 0.00118 0.00000 0.04279 0.04279 1.88915 D1 -3.13499 0.00047 0.00000 -0.00940 -0.00941 3.13879 D2 0.01680 0.00038 0.00000 0.00002 0.00003 0.01683 D3 0.04286 -0.00124 0.00000 -0.01364 -0.01364 0.02921 D4 -3.08853 -0.00133 0.00000 -0.00422 -0.00421 -3.09274 D5 0.14623 0.00026 0.00000 0.05723 0.05719 0.20342 D6 -3.02409 0.00008 0.00000 0.08875 0.08865 -2.93543 D7 -0.25073 -0.00054 0.00000 0.05650 0.05664 -0.19409 D8 -3.00526 0.00034 0.00000 0.04808 0.04803 -2.95723 D9 0.10760 0.00016 0.00000 0.07961 0.07950 0.18711 D10 2.88096 -0.00045 0.00000 0.04736 0.04749 2.92845 D11 -0.06255 -0.00012 0.00000 -0.06976 -0.06977 -0.13232 D12 3.06900 -0.00011 0.00000 -0.06815 -0.06814 3.00086 D13 3.08870 -0.00020 0.00000 -0.06086 -0.06087 3.02783 D14 -0.06293 -0.00019 0.00000 -0.05925 -0.05924 -0.12217 D15 0.07771 -0.00112 0.00000 0.00581 0.00584 0.08354 D16 -3.07847 -0.00123 0.00000 -0.00237 -0.00234 -3.08081 D17 -3.03415 -0.00096 0.00000 -0.02676 -0.02674 -3.06090 D18 0.09285 -0.00107 0.00000 -0.03494 -0.03492 0.05794 D19 0.65301 -0.00053 0.00000 -0.00666 -0.00670 0.64630 D20 -2.50317 -0.00064 0.00000 -0.01483 -0.01488 -2.51805 D21 -0.10537 0.00013 0.00000 -0.04134 -0.04125 -0.14662 D22 3.06382 -0.00007 0.00000 -0.04323 -0.04315 3.02067 D23 3.00805 -0.00001 0.00000 -0.01034 -0.01039 2.99766 D24 -0.10595 -0.00021 0.00000 -0.01222 -0.01229 -0.11824 D25 -2.39643 0.00055 0.00000 0.03719 0.03722 -2.35920 D26 0.77276 0.00035 0.00000 0.03531 0.03532 0.80808 D27 -1.99356 0.00014 0.00000 -0.13500 -0.13501 -2.12857 D28 1.62912 0.00042 0.00000 -0.14556 -0.14560 1.48352 D29 0.40764 0.00002 0.00000 -0.20163 -0.20159 0.20606 D30 0.00630 -0.00002 0.00000 -0.00423 -0.00426 0.00204 D31 -3.12796 0.00001 0.00000 -0.01341 -0.01344 -3.14140 D32 3.13732 -0.00001 0.00000 -0.00254 -0.00254 3.13478 D33 0.00306 0.00002 0.00000 -0.01171 -0.01172 -0.00866 D34 0.05035 -0.00039 0.00000 -0.02257 -0.02257 0.02778 D35 -3.08722 -0.00042 0.00000 -0.02798 -0.02800 -3.11522 D36 -3.12028 -0.00018 0.00000 -0.02059 -0.02057 -3.14085 D37 0.02534 -0.00021 0.00000 -0.02600 -0.02600 -0.00066 D38 0.00183 0.00031 0.00000 0.04752 0.04748 0.04932 D39 3.13644 0.00028 0.00000 0.05626 0.05623 -3.09052 D40 3.13959 0.00033 0.00000 0.05268 0.05267 -3.09093 D41 -0.00900 0.00031 0.00000 0.06143 0.06142 0.05242 D42 -2.18717 0.00021 0.00000 -0.14585 -0.14585 -2.33302 Item Value Threshold Converged? Maximum Force 0.007954 0.000450 NO RMS Force 0.001288 0.000300 NO Maximum Displacement 0.310946 0.001800 NO RMS Displacement 0.079529 0.001200 NO Predicted change in Energy=-2.640460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.806844 -0.021199 -0.628466 2 6 0 -0.583045 0.479359 -0.881625 3 6 0 -0.368282 1.864130 -1.381569 4 6 0 -1.343314 2.786875 -1.401632 5 1 0 0.456687 -1.328320 -0.221061 6 6 0 0.615189 -0.357460 -0.690000 7 6 0 0.984320 2.191048 -1.868047 8 6 0 2.023295 1.348241 -1.713689 9 6 0 1.838867 0.047239 -1.080486 10 1 0 1.105497 3.165839 -2.339502 11 1 0 3.026612 1.601127 -2.051887 12 1 0 2.724252 -0.569734 -0.939725 13 16 0 -4.479696 1.957550 -3.233446 14 8 0 -4.198451 1.715016 -1.871057 15 8 0 -5.400534 2.772517 -3.931315 16 1 0 -1.977387 -1.024498 -0.267983 17 1 0 -2.728215 0.530979 -0.792239 18 1 0 -2.331612 2.615573 -0.988229 19 1 0 -1.218525 3.776838 -1.810269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346229 0.000000 3 C 2.488190 1.487837 0.000000 4 C 2.949224 2.484561 1.342590 0.000000 5 H 2.645395 2.187485 3.495582 4.644198 0.000000 6 C 2.446038 1.474026 2.526053 3.772134 1.089769 7 C 3.771100 2.521813 1.474133 2.447536 3.921340 8 C 4.209874 2.870591 2.469025 3.674384 3.441827 9 C 3.674264 2.468184 2.874587 4.211296 2.131008 10 H 4.643984 3.491955 2.187260 2.649507 5.010610 11 H 5.293427 3.956956 3.470418 4.574394 4.305589 12 H 4.574780 3.470186 3.960137 5.293890 2.496755 13 S 4.224394 4.785395 4.510200 3.725616 6.651262 14 O 3.205972 3.946769 3.864199 3.085620 5.801266 15 O 5.623901 6.145517 5.714011 4.781269 8.055425 16 H 1.079649 2.140639 3.489050 4.026633 2.453410 17 H 1.086576 2.147652 2.773786 2.716317 3.731868 18 H 2.712449 2.762655 2.138703 1.084887 4.890547 19 H 4.020928 3.484190 2.136621 1.078232 5.603084 6 7 8 9 10 6 C 0.000000 7 C 2.831774 0.000000 8 C 2.437235 1.346706 0.000000 9 C 1.346718 2.438528 1.458618 0.000000 10 H 3.921083 1.089574 2.130178 3.442182 0.000000 11 H 3.392014 2.133720 1.088566 2.183787 2.494339 12 H 2.134378 3.392795 2.183801 1.088290 4.305141 13 S 6.147052 5.636870 6.705953 6.943254 5.783898 14 O 5.372261 5.204588 6.234534 6.313137 5.518713 15 O 7.516102 6.735097 7.877795 8.243985 6.709472 16 H 2.710072 4.655282 4.870873 4.046304 5.599490 17 H 3.460943 4.206674 4.908547 4.601666 4.902434 18 H 4.196606 3.456835 4.593216 4.898750 3.733960 19 H 4.659391 2.714884 4.051766 4.877514 2.460587 11 12 13 14 15 11 H 0.000000 12 H 2.457836 0.000000 13 S 7.607088 7.971524 0.000000 14 O 7.228223 7.349237 1.412099 0.000000 15 O 8.713277 9.280754 1.413907 2.609209 0.000000 16 H 5.925895 4.771107 4.893684 3.874005 6.289297 17 H 5.987484 5.564416 3.326001 2.174255 4.692501 18 H 5.556171 5.975810 3.176202 2.252882 4.254958 19 H 4.776326 5.932624 3.996308 3.624192 4.795487 16 17 18 19 16 H 0.000000 17 H 1.805020 0.000000 18 H 3.727513 2.131018 0.000000 19 H 5.099740 3.721713 1.806446 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 0.538295 -1.824797 0.314960 2 6 0 1.472304 -0.863637 0.187954 3 6 0 1.192574 0.571123 0.465214 4 6 0 0.070714 0.986225 1.074859 5 1 0 3.057678 -2.268068 -0.359087 6 6 0 2.832554 -1.205952 -0.265138 7 6 0 2.214533 1.541466 0.032660 8 6 0 3.417838 1.154094 -0.431685 9 6 0 3.746795 -0.261354 -0.557620 10 1 0 1.953283 2.594583 0.131987 11 1 0 4.180409 1.872151 -0.728088 12 1 0 4.751320 -0.512807 -0.892397 13 16 0 -3.190103 0.011801 -0.440986 14 8 0 -2.455955 -0.699973 0.532887 15 8 0 -4.444605 0.663587 -0.464082 16 1 0 0.726650 -2.868875 0.114792 17 1 0 -0.491301 -1.628841 0.601627 18 1 0 -0.674055 0.306378 1.474994 19 1 0 -0.171493 2.024733 1.234297 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3212745 0.3752621 0.3425638 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 313.3835918124 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002136 -0.000741 -0.001669 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.145968553912E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 0.9996 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 0.003822413 0.000444896 -0.002710332 2 6 -0.003427854 -0.001240969 0.002220224 3 6 0.000207326 -0.002091673 -0.001689641 4 6 0.000916533 0.000799892 0.000982013 5 1 0.000093004 0.000053720 0.000107639 6 6 -0.000560393 0.000456376 0.000389136 7 6 -0.000562230 0.000733174 0.000139493 8 6 -0.000059267 -0.000245910 -0.000297707 9 6 0.000145325 0.000203987 0.000212819 10 1 0.000063008 -0.000018302 -0.000040897 11 1 -0.000009522 -0.000034821 -0.000037572 12 1 -0.000057938 -0.000112797 -0.000192639 13 16 -0.005805419 0.004123651 -0.001050616 14 8 -0.000229849 -0.000393344 -0.001773296 15 8 0.004504369 -0.003845262 0.001952323 16 1 0.000276763 0.000674212 0.000310478 17 1 0.000533158 0.000515911 0.001260597 18 1 -0.000249460 -0.000425916 -0.001014660 19 1 0.000400033 0.000403176 0.001232639 ------------------------------------------------------------------- Cartesian Forces: Max 0.005805419 RMS 0.001632544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006113568 RMS 0.001025205 Search for a saddle point. Step number 44 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 31 32 36 37 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08373 0.00065 0.00193 0.00751 0.01163 Eigenvalues --- 0.01297 0.01641 0.01924 0.02219 0.02299 Eigenvalues --- 0.02732 0.02802 0.02854 0.03368 0.04540 Eigenvalues --- 0.07129 0.08346 0.08768 0.10121 0.10472 Eigenvalues --- 0.10713 0.10940 0.10988 0.11304 0.11420 Eigenvalues --- 0.11968 0.14232 0.15120 0.15725 0.18006 Eigenvalues --- 0.21456 0.24798 0.26295 0.26456 0.26555 Eigenvalues --- 0.27067 0.27495 0.27711 0.28061 0.28111 Eigenvalues --- 0.40418 0.41629 0.42989 0.45504 0.53180 Eigenvalues --- 0.61717 0.63316 0.65849 0.69630 0.72866 Eigenvalues --- 1.67006 Eigenvectors required to have negative eigenvalues: A28 A29 R19 D16 R8 1 -0.40089 -0.33821 0.30859 0.29319 -0.28982 D15 D28 D18 R1 D17 1 0.28123 -0.23597 0.18065 0.17153 0.16868 RFO step: Lambda0=6.699428355D-04 Lambda=-2.81704628D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08010735 RMS(Int)= 0.00239685 Iteration 2 RMS(Cart)= 0.00359945 RMS(Int)= 0.00068502 Iteration 3 RMS(Cart)= 0.00001750 RMS(Int)= 0.00068492 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54400 -0.00503 0.00000 0.00507 0.00507 2.54907 R2 2.04024 -0.00057 0.00000 0.00115 0.00115 2.04139 R3 2.05333 -0.00038 0.00000 0.00071 0.00071 2.05404 R4 2.81160 -0.00040 0.00000 0.00022 0.00046 2.81206 R5 2.78550 -0.00054 0.00000 -0.00066 -0.00074 2.78476 R6 2.53713 -0.00026 0.00000 0.00176 0.00176 2.53889 R7 2.78571 -0.00031 0.00000 0.00045 0.00071 2.78642 R8 7.30228 0.00163 0.00000 0.13222 0.13222 7.43450 R9 2.05014 -0.00009 0.00000 -0.00078 -0.00078 2.04936 R10 2.03756 -0.00005 0.00000 -0.00038 -0.00038 2.03718 R11 2.05937 -0.00002 0.00000 0.00016 0.00016 2.05952 R12 2.54493 0.00005 0.00000 -0.00041 -0.00070 2.54423 R13 2.54491 0.00003 0.00000 -0.00052 -0.00046 2.54444 R14 2.05900 0.00001 0.00000 0.00021 0.00021 2.05921 R15 2.75639 -0.00010 0.00000 -0.00065 -0.00087 2.75552 R16 2.05709 -0.00001 0.00000 0.00018 0.00018 2.05727 R17 2.05657 -0.00001 0.00000 0.00001 0.00001 2.05658 R18 2.66848 -0.00056 0.00000 0.00398 0.00398 2.67246 R19 2.67190 -0.00611 0.00000 0.01016 0.01016 2.68206 A1 2.15545 -0.00001 0.00000 -0.00083 -0.00084 2.15461 A2 2.15741 -0.00026 0.00000 0.00308 0.00307 2.16048 A3 1.96994 0.00031 0.00000 -0.00246 -0.00247 1.96746 A4 2.14180 0.00007 0.00000 -0.00027 -0.00045 2.14134 A5 2.09837 -0.00007 0.00000 -0.00383 -0.00402 2.09434 A6 2.04286 0.00000 0.00000 0.00411 0.00449 2.04735 A7 2.14108 0.00074 0.00000 -0.00172 -0.00278 2.13830 A8 2.03727 0.00022 0.00000 0.00044 -0.00121 2.03606 A9 1.43394 0.00046 0.00000 -0.02014 -0.02169 1.41225 A10 2.10483 -0.00096 0.00000 0.00129 0.00400 2.10883 A11 0.80209 0.00079 0.00000 -0.01619 -0.01214 0.78995 A12 2.63878 -0.00088 0.00000 0.06716 0.06673 2.70552 A13 2.15000 -0.00007 0.00000 -0.00171 -0.00172 2.14828 A14 2.15632 0.00003 0.00000 -0.00058 -0.00059 2.15573 A15 1.97667 0.00004 0.00000 0.00214 0.00213 1.97880 A16 2.03027 0.00006 0.00000 -0.00091 -0.00079 2.02948 A17 2.12979 0.00002 0.00000 0.00113 0.00089 2.13068 A18 2.12310 -0.00009 0.00000 -0.00020 -0.00008 2.12301 A19 2.13090 -0.00012 0.00000 0.00262 0.00304 2.13394 A20 2.03001 0.00014 0.00000 -0.00175 -0.00197 2.02805 A21 2.12198 -0.00001 0.00000 -0.00096 -0.00119 2.12078 A22 2.10646 -0.00007 0.00000 0.00052 0.00050 2.10697 A23 2.12949 0.00005 0.00000 -0.00074 -0.00073 2.12876 A24 2.04723 0.00002 0.00000 0.00022 0.00023 2.04746 A25 2.10458 -0.00002 0.00000 0.00010 -0.00028 2.10430 A26 2.13100 -0.00002 0.00000 -0.00001 0.00018 2.13119 A27 2.04760 0.00004 0.00000 -0.00009 0.00010 2.04770 A28 2.35309 0.00327 0.00000 -0.01800 -0.01800 2.33509 A29 1.88915 0.00136 0.00000 -0.01381 -0.01381 1.87534 D1 3.13879 0.00055 0.00000 -0.00493 -0.00499 3.13380 D2 0.01683 0.00034 0.00000 -0.00579 -0.00573 0.01111 D3 0.02921 -0.00107 0.00000 0.00386 0.00380 0.03302 D4 -3.09274 -0.00129 0.00000 0.00300 0.00306 -3.08967 D5 0.20342 0.00035 0.00000 -0.05591 -0.05585 0.14757 D6 -2.93543 -0.00032 0.00000 -0.05789 -0.05732 -2.99276 D7 -0.19409 -0.00092 0.00000 0.01688 0.01540 -0.17869 D8 -2.95723 0.00056 0.00000 -0.05517 -0.05522 -3.01245 D9 0.18711 -0.00011 0.00000 -0.05714 -0.05669 0.13041 D10 2.92845 -0.00072 0.00000 0.01763 0.01603 2.94448 D11 -0.13232 0.00012 0.00000 0.03774 0.03750 -0.09482 D12 3.00086 0.00007 0.00000 0.03990 0.03939 3.04025 D13 3.02783 -0.00008 0.00000 0.03697 0.03685 3.06468 D14 -0.12217 -0.00013 0.00000 0.03913 0.03874 -0.08343 D15 0.08354 -0.00136 0.00000 0.03078 0.03087 0.11441 D16 -3.08081 -0.00149 0.00000 0.02215 0.02224 -3.05858 D17 -3.06090 -0.00067 0.00000 0.03283 0.03239 -3.02851 D18 0.05794 -0.00079 0.00000 0.02420 0.02376 0.08170 D19 0.64630 0.00011 0.00000 -0.07046 -0.07011 0.57620 D20 -2.51805 -0.00002 0.00000 -0.07909 -0.07874 -2.59679 D21 -0.14662 0.00036 0.00000 0.03687 0.03667 -0.10995 D22 3.02067 0.00019 0.00000 0.04130 0.04131 3.06198 D23 2.99766 -0.00030 0.00000 0.03495 0.03523 3.03289 D24 -0.11824 -0.00047 0.00000 0.03937 0.03987 -0.07837 D25 -2.35920 0.00021 0.00000 -0.03989 -0.04112 -2.40032 D26 0.80808 0.00004 0.00000 -0.03547 -0.03648 0.77161 D27 -2.12857 -0.00012 0.00000 -0.07992 -0.08009 -2.20866 D28 1.48352 0.00079 0.00000 -0.15957 -0.16027 1.32325 D29 0.20606 0.00018 0.00000 -0.02269 -0.02181 0.18425 D30 0.00204 0.00018 0.00000 0.00265 0.00271 0.00475 D31 -3.14140 0.00020 0.00000 0.00294 0.00311 -3.13829 D32 3.13478 0.00013 0.00000 0.00492 0.00470 3.13947 D33 -0.00866 0.00015 0.00000 0.00521 0.00510 -0.00356 D34 0.02778 -0.00033 0.00000 0.00521 0.00511 0.03289 D35 -3.11522 -0.00021 0.00000 0.00770 0.00780 -3.10742 D36 -3.14085 -0.00015 0.00000 0.00055 0.00022 -3.14063 D37 -0.00066 -0.00003 0.00000 0.00304 0.00291 0.00225 D38 0.04932 0.00004 0.00000 -0.02639 -0.02616 0.02316 D39 -3.09052 0.00003 0.00000 -0.02666 -0.02654 -3.11706 D40 -3.09093 -0.00007 0.00000 -0.02877 -0.02873 -3.11966 D41 0.05242 -0.00009 0.00000 -0.02904 -0.02911 0.02331 D42 -2.33302 0.00021 0.00000 -0.11695 -0.11695 -2.44997 Item Value Threshold Converged? Maximum Force 0.006114 0.000450 NO RMS Force 0.001025 0.000300 NO Maximum Displacement 0.329545 0.001800 NO RMS Displacement 0.079434 0.001200 NO Predicted change in Energy= 1.988380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.800609 -0.007123 -0.653401 2 6 0 -0.570014 0.483078 -0.908152 3 6 0 -0.344267 1.862132 -1.419649 4 6 0 -1.330418 2.770368 -1.507185 5 1 0 0.440746 -1.344051 -0.258892 6 6 0 0.617719 -0.364850 -0.703444 7 6 0 1.030241 2.196734 -1.835516 8 6 0 2.063427 1.354089 -1.647276 9 6 0 1.853728 0.039772 -1.051603 10 1 0 1.172074 3.181381 -2.280229 11 1 0 3.081510 1.618699 -1.927756 12 1 0 2.730814 -0.587239 -0.903410 13 16 0 -4.550191 2.010873 -3.181002 14 8 0 -4.251464 1.675586 -1.839987 15 8 0 -5.574921 2.775302 -3.797398 16 1 0 -1.979045 -1.008167 -0.288667 17 1 0 -2.719671 0.546769 -0.826580 18 1 0 -2.328566 2.599781 -1.119007 19 1 0 -1.202278 3.747985 -1.943070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348910 0.000000 3 C 2.490418 1.488080 0.000000 4 C 2.943549 2.483697 1.343520 0.000000 5 H 2.639447 2.186681 3.499031 4.650129 0.000000 6 C 2.445154 1.473634 2.529391 3.777675 1.089853 7 C 3.777313 2.521396 1.474509 2.451442 3.920510 8 C 4.215621 2.870536 2.471217 3.680170 3.441027 9 C 3.676267 2.468122 2.878826 4.219300 2.130699 10 H 4.652953 3.492607 2.186391 2.651225 5.010008 11 H 5.301166 3.957633 3.471798 4.579118 4.305419 12 H 4.575241 3.470024 3.965104 5.303930 2.496514 13 S 4.245148 4.831337 4.562267 3.707483 6.686082 14 O 3.200967 3.980385 3.934167 3.137166 5.799560 15 O 5.645533 6.217004 5.817844 4.822956 8.104218 16 H 1.080259 2.143115 3.491452 4.022789 2.443172 17 H 1.086952 2.152147 2.779291 2.708807 3.726353 18 H 2.700274 2.759963 2.138212 1.084473 4.895171 19 H 4.015232 3.482877 2.136958 1.078031 5.609350 6 7 8 9 10 6 C 0.000000 7 C 2.830808 0.000000 8 C 2.436318 1.346461 0.000000 9 C 1.346348 2.438264 1.458159 0.000000 10 H 3.920372 1.089687 2.129351 3.441494 0.000000 11 H 3.391707 2.133152 1.088660 2.183599 2.492420 12 H 2.134155 3.392826 2.183459 1.088294 4.304393 13 S 6.204002 5.743353 6.820823 7.030630 5.909805 14 O 5.400375 5.307355 6.326005 6.369521 5.645882 15 O 7.601441 6.914614 8.061466 8.378983 6.927383 16 H 2.707227 4.660464 4.875208 4.046034 5.607868 17 H 3.461847 4.219262 4.919689 4.606915 4.919345 18 H 4.200277 3.457950 4.595696 4.904057 3.733788 19 H 4.665241 2.720678 4.059933 4.887200 2.464196 11 12 13 14 15 11 H 0.000000 12 H 2.457323 0.000000 13 S 7.743855 8.059196 0.000000 14 O 7.333719 7.399308 1.414205 0.000000 15 O 8.931242 9.416320 1.419284 2.606218 0.000000 16 H 5.932643 4.768423 4.908258 3.843568 6.289369 17 H 6.001277 5.567735 3.322304 2.155831 4.684503 18 H 5.557474 5.983386 3.087759 2.251996 4.212293 19 H 4.783819 5.945105 3.969705 3.688225 4.848160 16 17 18 19 16 H 0.000000 17 H 1.804357 0.000000 18 H 3.718726 2.110293 0.000000 19 H 5.095233 3.714406 1.807201 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 0.526285 -1.788114 0.326092 2 6 0 1.480079 -0.845423 0.180595 3 6 0 1.220723 0.602122 0.408039 4 6 0 0.069934 1.055979 0.932200 5 1 0 3.030700 -2.299533 -0.331961 6 6 0 2.838220 -1.230578 -0.242142 7 6 0 2.296925 1.534996 0.026320 8 6 0 3.505634 1.108137 -0.385716 9 6 0 3.789520 -0.316613 -0.511117 10 1 0 2.070533 2.596443 0.123765 11 1 0 4.306941 1.801087 -0.636530 12 1 0 4.791773 -0.600450 -0.826253 13 16 0 -3.231312 0.042199 -0.416673 14 8 0 -2.484251 -0.716837 0.513779 15 8 0 -4.539323 0.593045 -0.409944 16 1 0 0.699114 -2.841043 0.157487 17 1 0 -0.505301 -1.568713 0.589074 18 1 0 -0.703133 0.401303 1.319302 19 1 0 -0.164953 2.103019 1.035575 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4238468 0.3657717 0.3331167 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 312.6729306657 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.010326 -0.000086 0.002239 Ang= 1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.140792844431E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9996 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 0.006282404 0.000923069 -0.003786792 2 6 -0.006583946 -0.002101554 0.003097446 3 6 0.000145972 -0.002518771 -0.001242021 4 6 0.002057507 0.000657873 0.001219541 5 1 0.000138525 -0.000009908 0.000099570 6 6 -0.001014402 0.000501288 0.000481538 7 6 -0.001584757 0.001403769 -0.000173182 8 6 0.000051250 -0.000313984 -0.000308383 9 6 0.000591331 0.000208030 0.000160131 10 1 0.000055098 -0.000027624 -0.000188345 11 1 -0.000012034 -0.000113478 -0.000203680 12 1 -0.000022002 -0.000078618 -0.000067934 13 16 -0.009910294 0.005786711 -0.001278505 14 8 -0.000046214 0.000070969 -0.002988182 15 8 0.008245702 -0.005885898 0.003182803 16 1 0.000446658 0.001023055 0.000376411 17 1 0.000906938 0.000625686 0.001554804 18 1 -0.000245315 -0.000715693 -0.001523967 19 1 0.000497579 0.000565078 0.001588745 ------------------------------------------------------------------- Cartesian Forces: Max 0.009910294 RMS 0.002645407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010505886 RMS 0.001631263 Search for a saddle point. Step number 45 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 31 39 40 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06620 0.00180 0.00353 0.00752 0.01137 Eigenvalues --- 0.01191 0.01612 0.01919 0.02175 0.02279 Eigenvalues --- 0.02726 0.02793 0.02832 0.03335 0.04414 Eigenvalues --- 0.07071 0.08194 0.08756 0.10039 0.10467 Eigenvalues --- 0.10690 0.10927 0.10983 0.11305 0.11354 Eigenvalues --- 0.11572 0.13957 0.15119 0.15723 0.17908 Eigenvalues --- 0.21342 0.24794 0.26297 0.26456 0.26555 Eigenvalues --- 0.27072 0.27497 0.27710 0.28066 0.28111 Eigenvalues --- 0.40424 0.41619 0.42997 0.45487 0.53212 Eigenvalues --- 0.61703 0.63325 0.65849 0.69631 0.72855 Eigenvalues --- 1.66718 Eigenvectors required to have negative eigenvalues: A28 R8 A29 R19 D16 1 0.39480 0.36326 0.34252 -0.29324 -0.28738 D15 D42 D20 D18 D3 1 -0.26193 -0.23973 -0.17241 -0.17171 -0.17137 RFO step: Lambda0=1.527269545D-03 Lambda=-2.35157125D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12585140 RMS(Int)= 0.01595941 Iteration 2 RMS(Cart)= 0.03212717 RMS(Int)= 0.00154729 Iteration 3 RMS(Cart)= 0.00141464 RMS(Int)= 0.00100072 Iteration 4 RMS(Cart)= 0.00000693 RMS(Int)= 0.00100071 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54907 -0.00825 0.00000 -0.00318 -0.00318 2.54589 R2 2.04139 -0.00089 0.00000 -0.00104 -0.00104 2.04036 R3 2.05404 -0.00070 0.00000 -0.00107 -0.00107 2.05297 R4 2.81206 -0.00043 0.00000 -0.00147 -0.00110 2.81097 R5 2.78476 -0.00055 0.00000 0.00009 0.00001 2.78478 R6 2.53889 -0.00144 0.00000 -0.00118 -0.00118 2.53771 R7 2.78642 -0.00089 0.00000 -0.00156 -0.00120 2.78521 R8 7.43450 0.00182 0.00000 -0.15623 -0.15623 7.27827 R9 2.04936 -0.00021 0.00000 0.00170 0.00170 2.05106 R10 2.03718 -0.00007 0.00000 0.00095 0.00095 2.03813 R11 2.05952 0.00003 0.00000 -0.00041 -0.00041 2.05911 R12 2.54423 0.00049 0.00000 0.00108 0.00070 2.54493 R13 2.54444 0.00025 0.00000 0.00042 0.00046 2.54490 R14 2.05921 0.00006 0.00000 -0.00035 -0.00035 2.05886 R15 2.75552 -0.00002 0.00000 0.00128 0.00095 2.75647 R16 2.05727 0.00001 0.00000 -0.00025 -0.00025 2.05702 R17 2.05658 0.00002 0.00000 0.00017 0.00017 2.05675 R18 2.67246 -0.00148 0.00000 -0.00373 -0.00373 2.66873 R19 2.68206 -0.01051 0.00000 -0.00664 -0.00664 2.67542 A1 2.15461 -0.00002 0.00000 0.00050 0.00049 2.15510 A2 2.16048 -0.00042 0.00000 -0.00408 -0.00409 2.15639 A3 1.96746 0.00050 0.00000 0.00390 0.00389 1.97135 A4 2.14134 0.00029 0.00000 -0.00169 -0.00208 2.13926 A5 2.09434 -0.00008 0.00000 0.00634 0.00593 2.10028 A6 2.04735 -0.00020 0.00000 -0.00454 -0.00376 2.04359 A7 2.13830 0.00120 0.00000 0.00128 -0.00047 2.13783 A8 2.03606 0.00059 0.00000 0.00572 0.00406 2.04011 A9 1.41225 0.00060 0.00000 0.04638 0.04469 1.45694 A10 2.10883 -0.00179 0.00000 -0.00699 -0.00362 2.10520 A11 0.78995 0.00112 0.00000 -0.00498 0.00184 0.79180 A12 2.70552 -0.00153 0.00000 -0.09558 -0.09504 2.61048 A13 2.14828 -0.00011 0.00000 0.00503 0.00501 2.15329 A14 2.15573 0.00000 0.00000 0.00069 0.00067 2.15639 A15 1.97880 0.00011 0.00000 -0.00543 -0.00545 1.97335 A16 2.02948 0.00012 0.00000 0.00104 0.00110 2.03057 A17 2.13068 0.00003 0.00000 -0.00153 -0.00165 2.12903 A18 2.12301 -0.00015 0.00000 0.00050 0.00055 2.12356 A19 2.13394 -0.00020 0.00000 -0.00466 -0.00393 2.13001 A20 2.02805 0.00019 0.00000 0.00307 0.00271 2.03076 A21 2.12078 0.00002 0.00000 0.00172 0.00134 2.12213 A22 2.10697 -0.00009 0.00000 -0.00049 -0.00042 2.10654 A23 2.12876 0.00008 0.00000 0.00086 0.00083 2.12958 A24 2.04746 0.00002 0.00000 -0.00037 -0.00041 2.04706 A25 2.10430 -0.00012 0.00000 0.00209 0.00172 2.10602 A26 2.13119 0.00002 0.00000 -0.00102 -0.00084 2.13035 A27 2.04770 0.00010 0.00000 -0.00107 -0.00089 2.04682 A28 2.33509 0.00414 0.00000 0.01177 0.01177 2.34686 A29 1.87534 0.00203 0.00000 -0.01702 -0.01702 1.85832 D1 3.13380 0.00073 0.00000 0.01538 0.01532 -3.13407 D2 0.01111 0.00048 0.00000 0.00808 0.00813 0.01924 D3 0.03302 -0.00133 0.00000 0.00449 0.00443 0.03744 D4 -3.08967 -0.00158 0.00000 -0.00282 -0.00276 -3.09243 D5 0.14757 0.00036 0.00000 0.03816 0.03777 0.18534 D6 -2.99276 -0.00020 0.00000 0.02635 0.02687 -2.96589 D7 -0.17869 -0.00124 0.00000 -0.05969 -0.06067 -0.23936 D8 -3.01245 0.00060 0.00000 0.04539 0.04483 -2.96762 D9 0.13041 0.00004 0.00000 0.03358 0.03393 0.16435 D10 2.94448 -0.00101 0.00000 -0.05246 -0.05360 2.89087 D11 -0.09482 0.00011 0.00000 -0.02074 -0.02097 -0.11579 D12 3.04025 0.00002 0.00000 -0.02085 -0.02136 3.01889 D13 3.06468 -0.00013 0.00000 -0.02768 -0.02778 3.03689 D14 -0.08343 -0.00022 0.00000 -0.02779 -0.02818 -0.11161 D15 0.11441 -0.00177 0.00000 -0.03978 -0.03981 0.07460 D16 -3.05858 -0.00180 0.00000 -0.02791 -0.02794 -3.08651 D17 -3.02851 -0.00120 0.00000 -0.02748 -0.02851 -3.05701 D18 0.08170 -0.00123 0.00000 -0.01561 -0.01664 0.06506 D19 0.57620 0.00008 0.00000 0.11029 0.11135 0.68754 D20 -2.59679 0.00005 0.00000 0.12217 0.12322 -2.47357 D21 -0.10995 0.00028 0.00000 -0.01617 -0.01622 -0.12617 D22 3.06198 0.00004 0.00000 -0.02125 -0.02106 3.04092 D23 3.03289 -0.00026 0.00000 -0.02778 -0.02691 3.00599 D24 -0.07837 -0.00050 0.00000 -0.03285 -0.03175 -0.11011 D25 -2.40032 0.00016 0.00000 0.04721 0.04502 -2.35530 D26 0.77161 -0.00008 0.00000 0.04213 0.04018 0.81179 D27 -2.20866 -0.00017 0.00000 0.20625 0.20612 -2.00254 D28 1.32325 0.00101 0.00000 0.32693 0.32607 1.64932 D29 0.18425 0.00030 0.00000 0.16420 0.16519 0.34944 D30 0.00475 0.00016 0.00000 0.00326 0.00337 0.00812 D31 -3.13829 0.00020 0.00000 0.00218 0.00236 -3.13593 D32 3.13947 0.00006 0.00000 0.00315 0.00296 -3.14075 D33 -0.00356 0.00010 0.00000 0.00207 0.00195 -0.00161 D34 0.03289 -0.00042 0.00000 -0.00926 -0.00945 0.02344 D35 -3.10742 -0.00030 0.00000 -0.00821 -0.00814 -3.11556 D36 -3.14063 -0.00017 0.00000 -0.00390 -0.00434 3.13821 D37 0.00225 -0.00004 0.00000 -0.00286 -0.00303 -0.00079 D38 0.02316 0.00017 0.00000 0.01624 0.01647 0.03962 D39 -3.11706 0.00013 0.00000 0.01727 0.01743 -3.09963 D40 -3.11966 0.00005 0.00000 0.01524 0.01522 -3.10444 D41 0.02331 0.00001 0.00000 0.01627 0.01618 0.03949 D42 -2.44997 0.00015 0.00000 0.29324 0.29324 -2.15673 Item Value Threshold Converged? Maximum Force 0.010506 0.000450 NO RMS Force 0.001631 0.000300 NO Maximum Displacement 0.782864 0.001800 NO RMS Displacement 0.152797 0.001200 NO Predicted change in Energy=-7.681016D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810162 -0.010209 -0.558229 2 6 0 -0.592499 0.480097 -0.861402 3 6 0 -0.388822 1.867183 -1.358555 4 6 0 -1.364881 2.789386 -1.343618 5 1 0 0.458049 -1.342316 -0.262103 6 6 0 0.606320 -0.365384 -0.721372 7 6 0 0.953306 2.202783 -1.866846 8 6 0 1.992533 1.353580 -1.755167 9 6 0 1.818815 0.040482 -1.144189 10 1 0 1.067297 3.188026 -2.317747 11 1 0 2.989045 1.611327 -2.109314 12 1 0 2.704084 -0.585025 -1.046084 13 16 0 -4.426331 1.864650 -3.259028 14 8 0 -4.205524 1.776166 -1.866973 15 8 0 -5.160647 2.742086 -4.092869 16 1 0 -1.974133 -1.011902 -0.190127 17 1 0 -2.731776 0.551132 -0.683753 18 1 0 -2.344709 2.614775 -0.910626 19 1 0 -1.251151 3.784281 -1.744224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347225 0.000000 3 C 2.487032 1.487499 0.000000 4 C 2.941572 2.482322 1.342898 0.000000 5 H 2.647070 2.187235 3.495751 4.643674 0.000000 6 C 2.447887 1.473640 2.525997 3.771657 1.089636 7 C 3.774463 2.523506 1.473871 2.447829 3.922780 8 C 4.213439 2.871269 2.468186 3.674662 3.442635 9 C 3.676329 2.467320 2.873403 4.210958 2.131171 10 H 4.648051 3.494102 2.187455 2.650157 5.012071 11 H 5.297889 3.957831 3.469738 4.575018 4.306058 12 H 4.576770 3.469301 3.959422 5.294492 2.496555 13 S 4.201637 4.729044 4.462430 3.727788 6.566837 14 O 3.262163 3.967986 3.851492 3.061008 5.835190 15 O 5.594155 6.035475 5.568865 4.687053 7.932645 16 H 1.079710 2.141397 3.488203 4.018895 2.455578 17 H 1.086386 2.147815 2.770700 2.704367 3.733352 18 H 2.701938 2.762157 2.141268 1.085372 4.892300 19 H 4.014628 3.482934 2.137199 1.078534 5.603574 6 7 8 9 10 6 C 0.000000 7 C 2.833371 0.000000 8 C 2.438269 1.346704 0.000000 9 C 1.346717 2.438623 1.458663 0.000000 10 H 3.922708 1.089499 2.130200 3.442245 0.000000 11 H 3.392809 2.133739 1.088526 2.183680 2.494502 12 H 2.134079 3.392749 2.183413 1.088386 4.304894 13 S 6.061380 5.567136 6.612458 6.841197 5.728637 14 O 5.390035 5.176440 6.213453 6.310917 5.477152 15 O 7.367583 6.528894 7.652502 8.044021 6.491318 16 H 2.712737 4.659988 4.876402 4.050210 5.605039 17 H 3.461835 4.208027 4.910290 4.602244 4.904702 18 H 4.198302 3.458468 4.595164 4.900660 3.735022 19 H 4.660058 2.715843 4.053383 4.878603 2.461635 11 12 13 14 15 11 H 0.000000 12 H 2.456751 0.000000 13 S 7.508250 7.857534 0.000000 14 O 7.200537 7.347909 1.412233 0.000000 15 O 8.463486 9.066784 1.415771 2.607657 0.000000 16 H 5.932769 4.774997 4.868878 3.945154 6.283128 17 H 5.990328 5.565133 3.350952 2.252254 4.724592 18 H 5.558120 5.978911 3.226581 2.253995 4.251163 19 H 4.778523 5.934822 4.007665 3.574341 4.678297 16 17 18 19 16 H 0.000000 17 H 1.805759 0.000000 18 H 3.716077 2.111850 0.000000 19 H 5.093259 3.710808 1.805131 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 0.550388 -1.860757 0.340966 2 6 0 1.459620 -0.878581 0.187207 3 6 0 1.166572 0.542436 0.515057 4 6 0 0.059555 0.916516 1.176838 5 1 0 3.039376 -2.237403 -0.477601 6 6 0 2.802778 -1.183095 -0.337019 7 6 0 2.161098 1.543498 0.089513 8 6 0 3.349401 1.191004 -0.437074 9 6 0 3.688918 -0.213733 -0.634910 10 1 0 1.893707 2.587945 0.246492 11 1 0 4.093212 1.930121 -0.729207 12 1 0 4.679361 -0.437021 -1.027019 13 16 0 -3.147916 -0.037261 -0.465978 14 8 0 -2.482516 -0.686982 0.596805 15 8 0 -4.291674 0.791724 -0.560888 16 1 0 0.749374 -2.897439 0.114096 17 1 0 -0.467253 -1.689170 0.680375 18 1 0 -0.663222 0.212721 1.577213 19 1 0 -0.194356 1.944762 1.380492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1925256 0.3856153 0.3529147 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 313.8698904446 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999759 -0.021753 0.001025 -0.002604 Ang= -2.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146922276667E-01 A.U. after 16 cycles NFock= 15 Conv=0.70D-08 -V/T= 0.9996 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 0.004367550 0.000592167 -0.003107339 2 6 -0.004414985 -0.001460066 0.002820419 3 6 -0.000156621 -0.001323297 -0.000841226 4 6 0.001191618 0.000904991 0.000515123 5 1 0.000089412 -0.000040775 -0.000003971 6 6 -0.000663414 0.000510238 0.000279867 7 6 -0.000721370 0.000361543 -0.000071837 8 6 -0.000025694 -0.000296139 -0.000168995 9 6 0.000298826 0.000136368 0.000123959 10 1 0.000006982 0.000010759 -0.000134957 11 1 -0.000011252 -0.000047871 -0.000106219 12 1 -0.000023269 -0.000072246 -0.000066899 13 16 -0.005456998 0.005999976 -0.002564072 14 8 0.000028738 -0.001144616 -0.001316368 15 8 0.004348838 -0.005243024 0.003353664 16 1 0.000292845 0.000732838 0.000102311 17 1 0.000672014 0.000470243 0.001146464 18 1 -0.000274252 -0.000480305 -0.001166201 19 1 0.000451032 0.000389216 0.001206277 ------------------------------------------------------------------- Cartesian Forces: Max 0.005999976 RMS 0.001894207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007480213 RMS 0.001151085 Search for a saddle point. Step number 46 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05584 0.00120 0.00295 0.00817 0.01140 Eigenvalues --- 0.01268 0.01490 0.01926 0.02166 0.02246 Eigenvalues --- 0.02721 0.02756 0.02813 0.03354 0.04321 Eigenvalues --- 0.06760 0.08257 0.08784 0.10117 0.10486 Eigenvalues --- 0.10700 0.10942 0.10988 0.11307 0.11429 Eigenvalues --- 0.11920 0.13792 0.15114 0.15673 0.17875 Eigenvalues --- 0.21342 0.24743 0.26298 0.26456 0.26555 Eigenvalues --- 0.27016 0.27494 0.27692 0.28063 0.28108 Eigenvalues --- 0.40450 0.41645 0.42948 0.45484 0.53028 Eigenvalues --- 0.61532 0.63299 0.65888 0.69671 0.72840 Eigenvalues --- 1.67114 Eigenvectors required to have negative eigenvalues: A28 R8 D16 A29 R19 1 -0.39938 -0.37955 0.30585 -0.30554 0.28715 D15 D3 D20 D4 D18 1 0.27947 0.18380 0.16938 0.16766 0.16589 RFO step: Lambda0=9.107968850D-04 Lambda=-9.45381549D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11231492 RMS(Int)= 0.00642994 Iteration 2 RMS(Cart)= 0.01287896 RMS(Int)= 0.00115717 Iteration 3 RMS(Cart)= 0.00008007 RMS(Int)= 0.00115609 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00115609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54589 -0.00589 0.00000 -0.00037 -0.00037 2.54552 R2 2.04036 -0.00069 0.00000 -0.00069 -0.00069 2.03967 R3 2.05297 -0.00046 0.00000 -0.00024 -0.00024 2.05273 R4 2.81097 -0.00038 0.00000 -0.00008 0.00030 2.81127 R5 2.78478 -0.00052 0.00000 -0.00004 -0.00019 2.78459 R6 2.53771 -0.00043 0.00000 -0.00062 -0.00062 2.53709 R7 2.78521 -0.00045 0.00000 0.00018 0.00054 2.78575 R8 7.27827 0.00115 0.00000 -0.23750 -0.23750 7.04077 R9 2.05106 -0.00014 0.00000 0.00065 0.00065 2.05171 R10 2.03813 -0.00004 0.00000 0.00048 0.00048 2.03861 R11 2.05911 0.00002 0.00000 -0.00023 -0.00023 2.05888 R12 2.54493 0.00018 0.00000 -0.00013 -0.00056 2.54437 R13 2.54490 0.00016 0.00000 -0.00007 0.00002 2.54492 R14 2.05886 0.00007 0.00000 -0.00006 -0.00006 2.05879 R15 2.75647 -0.00007 0.00000 0.00091 0.00062 2.75709 R16 2.05702 0.00001 0.00000 -0.00014 -0.00014 2.05688 R17 2.05675 0.00002 0.00000 0.00002 0.00002 2.05677 R18 2.66873 -0.00056 0.00000 -0.00018 -0.00018 2.66855 R19 2.67542 -0.00748 0.00000 0.00010 0.00010 2.67551 A1 2.15510 0.00002 0.00000 0.00062 0.00062 2.15573 A2 2.15639 -0.00032 0.00000 -0.00228 -0.00228 2.15412 A3 1.97135 0.00033 0.00000 0.00161 0.00161 1.97296 A4 2.13926 0.00005 0.00000 -0.00102 -0.00135 2.13792 A5 2.10028 0.00001 0.00000 0.00333 0.00299 2.10326 A6 2.04359 -0.00006 0.00000 -0.00231 -0.00164 2.04195 A7 2.13783 0.00078 0.00000 0.00058 -0.00165 2.13617 A8 2.04011 0.00031 0.00000 -0.00307 -0.00574 2.03437 A9 1.45694 0.00002 0.00000 0.02206 0.01993 1.47688 A10 2.10520 -0.00109 0.00000 0.00249 0.00740 2.11261 A11 0.79180 0.00110 0.00000 0.02717 0.03337 0.82516 A12 2.61048 -0.00058 0.00000 -0.08063 -0.08214 2.52834 A13 2.15329 -0.00009 0.00000 0.00224 0.00222 2.15552 A14 2.15639 0.00001 0.00000 0.00039 0.00037 2.15677 A15 1.97335 0.00007 0.00000 -0.00246 -0.00248 1.97088 A16 2.03057 0.00007 0.00000 0.00074 0.00094 2.03151 A17 2.12903 0.00006 0.00000 -0.00181 -0.00221 2.12682 A18 2.12356 -0.00013 0.00000 0.00105 0.00124 2.12481 A19 2.13001 -0.00016 0.00000 -0.00193 -0.00133 2.12868 A20 2.03076 0.00011 0.00000 -0.00025 -0.00054 2.03021 A21 2.12213 0.00005 0.00000 0.00223 0.00191 2.12403 A22 2.10654 -0.00006 0.00000 -0.00052 -0.00053 2.10601 A23 2.12958 0.00003 0.00000 0.00036 0.00036 2.12995 A24 2.04706 0.00002 0.00000 0.00017 0.00017 2.04722 A25 2.10602 -0.00009 0.00000 -0.00018 -0.00072 2.10529 A26 2.13035 0.00001 0.00000 0.00032 0.00059 2.13094 A27 2.04682 0.00008 0.00000 -0.00013 0.00014 2.04695 A28 2.34686 0.00347 0.00000 0.00159 0.00159 2.34845 A29 1.85832 0.00106 0.00000 -0.00749 -0.00749 1.85083 D1 -3.13407 0.00032 0.00000 -0.00281 -0.00291 -3.13698 D2 0.01924 0.00030 0.00000 -0.00285 -0.00275 0.01650 D3 0.03744 -0.00109 0.00000 -0.00097 -0.00107 0.03637 D4 -3.09243 -0.00111 0.00000 -0.00100 -0.00091 -3.09334 D5 0.18534 0.00039 0.00000 0.07147 0.07174 0.25708 D6 -2.96589 -0.00005 0.00000 0.07171 0.07239 -2.89350 D7 -0.23936 -0.00059 0.00000 -0.02322 -0.02564 -0.26500 D8 -2.96762 0.00041 0.00000 0.07153 0.07161 -2.89600 D9 0.16435 -0.00003 0.00000 0.07178 0.07226 0.23660 D10 2.89087 -0.00057 0.00000 -0.02315 -0.02577 2.86511 D11 -0.11579 0.00004 0.00000 -0.03886 -0.03927 -0.15506 D12 3.01889 -0.00002 0.00000 -0.04187 -0.04273 2.97616 D13 3.03689 0.00002 0.00000 -0.03889 -0.03912 2.99778 D14 -0.11161 -0.00004 0.00000 -0.04191 -0.04258 -0.15419 D15 0.07460 -0.00114 0.00000 -0.01455 -0.01407 0.06052 D16 -3.08651 -0.00117 0.00000 -0.00322 -0.00274 -3.08926 D17 -3.05701 -0.00068 0.00000 -0.01478 -0.01467 -3.07169 D18 0.06506 -0.00071 0.00000 -0.00345 -0.00335 0.06171 D19 0.68754 -0.00037 0.00000 0.11562 0.11503 0.80257 D20 -2.47357 -0.00040 0.00000 0.12694 0.12636 -2.34721 D21 -0.12617 0.00016 0.00000 -0.05709 -0.05708 -0.18325 D22 3.04092 -0.00002 0.00000 -0.05901 -0.05862 2.98230 D23 3.00599 -0.00027 0.00000 -0.05686 -0.05650 2.94949 D24 -0.11011 -0.00045 0.00000 -0.05877 -0.05804 -0.16815 D25 -2.35530 0.00046 0.00000 0.04724 0.04483 -2.31048 D26 0.81179 0.00028 0.00000 0.04532 0.04328 0.85507 D27 -2.00254 0.00010 0.00000 0.11875 0.11863 -1.88391 D28 1.64932 0.00043 0.00000 0.22072 0.21872 1.86804 D29 0.34944 0.00002 0.00000 0.03835 0.04047 0.38991 D30 0.00812 0.00005 0.00000 -0.00784 -0.00776 0.00036 D31 -3.13593 0.00011 0.00000 -0.00526 -0.00501 -3.14094 D32 -3.14075 -0.00001 0.00000 -0.01102 -0.01141 3.13103 D33 -0.00161 0.00005 0.00000 -0.00844 -0.00866 -0.01027 D34 0.02344 -0.00019 0.00000 0.00803 0.00780 0.03124 D35 -3.11556 -0.00017 0.00000 0.00312 0.00325 -3.11231 D36 3.13821 0.00000 0.00000 0.01000 0.00939 -3.13558 D37 -0.00079 0.00002 0.00000 0.00509 0.00483 0.00405 D38 0.03962 0.00007 0.00000 0.02643 0.02677 0.06640 D39 -3.09963 0.00001 0.00000 0.02397 0.02415 -3.07548 D40 -3.10444 0.00005 0.00000 0.03111 0.03112 -3.07332 D41 0.03949 -0.00001 0.00000 0.02865 0.02850 0.06798 D42 -2.15673 0.00022 0.00000 0.16938 0.16938 -1.98735 Item Value Threshold Converged? Maximum Force 0.007480 0.000450 NO RMS Force 0.001151 0.000300 NO Maximum Displacement 0.638810 0.001800 NO RMS Displacement 0.121110 0.001200 NO Predicted change in Energy=-9.271845D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.832094 -0.012733 -0.530509 2 6 0 -0.618980 0.486687 -0.836168 3 6 0 -0.426358 1.882790 -1.312532 4 6 0 -1.381270 2.819681 -1.199073 5 1 0 0.456918 -1.323459 -0.243125 6 6 0 0.586297 -0.353269 -0.721700 7 6 0 0.882190 2.199828 -1.912807 8 6 0 1.923842 1.349170 -1.842213 9 6 0 1.781027 0.050052 -1.193716 10 1 0 0.968495 3.171536 -2.397851 11 1 0 2.898116 1.593297 -2.261641 12 1 0 2.673549 -0.567439 -1.111771 13 16 0 -4.283477 1.773713 -3.286084 14 8 0 -4.107309 1.822711 -1.885836 15 8 0 -4.822604 2.658488 -4.251002 16 1 0 -1.990305 -1.021169 -0.179775 17 1 0 -2.755212 0.549454 -0.638929 18 1 0 -2.334251 2.647685 -0.708128 19 1 0 -1.279759 3.824097 -1.579367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347031 0.000000 3 C 2.486094 1.487660 0.000000 4 C 2.944960 2.481058 1.342569 0.000000 5 H 2.653331 2.187666 3.493400 4.632319 0.000000 6 C 2.449720 1.473539 2.524780 3.763882 1.089515 7 C 3.764772 2.519427 1.474158 2.452934 3.922020 8 C 4.205044 2.867393 2.467540 3.674206 3.442658 9 C 3.674021 2.465466 2.871515 4.203688 2.131530 10 H 4.633556 3.488173 2.187327 2.661253 5.010942 11 H 5.286874 3.953040 3.469401 4.576703 4.305963 12 H 4.576721 3.468123 3.956432 5.284104 2.497911 13 S 4.098032 4.592066 4.334071 3.724577 6.428330 14 O 3.222169 3.880104 3.725814 2.982765 5.781787 15 O 5.469977 5.835090 5.344463 4.602503 7.732550 16 H 1.079346 2.141264 3.487413 4.020201 2.466636 17 H 1.086258 2.146237 2.766783 2.712086 3.739284 18 H 2.713215 2.761967 2.142527 1.085718 4.876150 19 H 4.015774 3.482425 2.137326 1.078786 5.594544 6 7 8 9 10 6 C 0.000000 7 C 2.832771 0.000000 8 C 2.437801 1.346714 0.000000 9 C 1.346420 2.438552 1.458990 0.000000 10 H 3.921710 1.089465 2.131300 3.442937 0.000000 11 H 3.391909 2.133898 1.088452 2.184023 2.496564 12 H 2.134161 3.392402 2.183803 1.088395 4.305943 13 S 5.900408 5.362050 6.387160 6.642833 5.506912 14 O 5.302833 5.003804 6.049870 6.188203 5.276863 15 O 7.126209 6.182411 7.282246 7.730387 6.101985 16 H 2.716367 4.650747 4.868547 4.049510 5.590451 17 H 3.462288 4.192516 4.897038 4.597244 4.882123 18 H 4.187542 3.463715 4.593870 4.890706 3.746694 19 H 4.654905 2.724602 4.056773 4.874480 2.480000 11 12 13 14 15 11 H 0.000000 12 H 2.457929 0.000000 13 S 7.256536 7.655641 0.000000 14 O 7.019248 7.231323 1.412138 0.000000 15 O 8.043737 8.743779 1.415821 2.608483 0.000000 16 H 5.921677 4.777658 4.766463 3.934464 6.175491 17 H 5.973518 5.562595 3.292695 2.236991 4.665749 18 H 5.559029 5.964730 3.348009 2.282830 4.329431 19 H 4.785040 5.927299 4.017372 3.477716 4.587813 16 17 18 19 16 H 0.000000 17 H 1.806311 0.000000 18 H 3.722626 2.141161 0.000000 19 H 5.093165 3.712771 1.804149 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 0.527176 -1.905071 0.298217 2 6 0 1.417001 -0.900662 0.180454 3 6 0 1.109296 0.492958 0.600303 4 6 0 0.057309 0.794126 1.378193 5 1 0 3.018567 -2.188509 -0.569425 6 6 0 2.751329 -1.146910 -0.394219 7 6 0 2.030193 1.542428 0.127331 8 6 0 3.202891 1.247641 -0.465562 9 6 0 3.591087 -0.139358 -0.698345 10 1 0 1.721097 2.572021 0.304338 11 1 0 3.895857 2.021306 -0.791090 12 1 0 4.577183 -0.316797 -1.123474 13 16 0 -3.048071 -0.064098 -0.490640 14 8 0 -2.430508 -0.669291 0.625823 15 8 0 -4.068628 0.902782 -0.658441 16 1 0 0.734235 -2.922374 0.002906 17 1 0 -0.482865 -1.768610 0.673918 18 1 0 -0.609065 0.048031 1.800177 19 1 0 -0.210486 1.801653 1.655603 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0481685 0.4094570 0.3760786 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 315.5998156813 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999796 -0.020094 0.001208 -0.001464 Ang= -2.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.145988320628E-01 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 0.9996 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 0.004454526 0.000630227 -0.003223662 2 6 -0.004709805 -0.001534953 0.003192918 3 6 -0.000202160 -0.001947920 -0.001094112 4 6 0.001517488 0.000966956 -0.000006701 5 1 0.000094686 0.000048567 0.000136805 6 6 -0.000884344 0.000226055 0.000281637 7 6 -0.001078891 0.000939234 0.000136805 8 6 -0.000088163 -0.000189019 -0.000248120 9 6 0.000663876 0.000205988 -0.000003279 10 1 0.000156951 0.000088979 0.000124031 11 1 -0.000020655 -0.000034493 -0.000058974 12 1 -0.000054036 -0.000103927 -0.000174212 13 16 -0.003815495 0.006538114 -0.003438888 14 8 -0.000649502 -0.001411264 -0.001237770 15 8 0.003168862 -0.005417797 0.004202243 16 1 0.000313486 0.000707118 0.000269783 17 1 0.000722665 0.000345534 0.001167684 18 1 -0.000142208 -0.000419165 -0.001156836 19 1 0.000552718 0.000361764 0.001130648 ------------------------------------------------------------------- Cartesian Forces: Max 0.006538114 RMS 0.001934827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007456284 RMS 0.001166321 Search for a saddle point. Step number 47 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 41 42 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05668 0.00091 0.00317 0.00748 0.01135 Eigenvalues --- 0.01227 0.01465 0.01930 0.02233 0.02301 Eigenvalues --- 0.02727 0.02802 0.02828 0.03379 0.04374 Eigenvalues --- 0.06764 0.08374 0.08822 0.10170 0.10496 Eigenvalues --- 0.10712 0.10951 0.10996 0.11306 0.11442 Eigenvalues --- 0.12369 0.13980 0.15111 0.15642 0.17843 Eigenvalues --- 0.21327 0.24788 0.26296 0.26456 0.26556 Eigenvalues --- 0.27027 0.27491 0.27691 0.28060 0.28107 Eigenvalues --- 0.40477 0.41669 0.42935 0.45497 0.53045 Eigenvalues --- 0.61574 0.63281 0.65926 0.69698 0.72843 Eigenvalues --- 1.67586 Eigenvectors required to have negative eigenvalues: A28 A29 D16 R19 D15 1 -0.40187 -0.33103 0.30459 0.28402 0.28264 R8 D18 D17 D8 D4 1 -0.28061 0.20101 0.17906 -0.16603 0.16417 RFO step: Lambda0=8.709759139D-04 Lambda=-6.70869512D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06408121 RMS(Int)= 0.00155472 Iteration 2 RMS(Cart)= 0.00249152 RMS(Int)= 0.00061454 Iteration 3 RMS(Cart)= 0.00000444 RMS(Int)= 0.00061454 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54552 -0.00597 0.00000 0.00574 0.00574 2.55126 R2 2.03967 -0.00062 0.00000 0.00069 0.00069 2.04036 R3 2.05273 -0.00055 0.00000 0.00029 0.00029 2.05302 R4 2.81127 0.00001 0.00000 -0.00023 -0.00027 2.81100 R5 2.78459 -0.00038 0.00000 -0.00043 -0.00060 2.78399 R6 2.53709 -0.00074 0.00000 0.00258 0.00258 2.53967 R7 2.78575 -0.00066 0.00000 -0.00113 -0.00104 2.78472 R8 7.04077 0.00136 0.00000 0.06851 0.06851 7.10928 R9 2.05171 -0.00033 0.00000 -0.00055 -0.00055 2.05116 R10 2.03861 -0.00001 0.00000 0.00002 0.00002 2.03863 R11 2.05888 0.00001 0.00000 0.00023 0.00023 2.05912 R12 2.54437 0.00056 0.00000 0.00045 0.00035 2.54472 R13 2.54492 0.00007 0.00000 -0.00039 -0.00023 2.54469 R14 2.05879 0.00004 0.00000 0.00032 0.00032 2.05911 R15 2.75709 -0.00004 0.00000 -0.00051 -0.00045 2.75664 R16 2.05688 0.00000 0.00000 0.00025 0.00025 2.05713 R17 2.05677 0.00000 0.00000 0.00034 0.00034 2.05711 R18 2.66855 -0.00072 0.00000 0.00440 0.00440 2.67296 R19 2.67551 -0.00746 0.00000 0.01149 0.01149 2.68700 A1 2.15573 -0.00005 0.00000 -0.00029 -0.00029 2.15544 A2 2.15412 -0.00022 0.00000 0.00042 0.00042 2.15454 A3 1.97296 0.00030 0.00000 -0.00028 -0.00029 1.97267 A4 2.13792 0.00055 0.00000 -0.00280 -0.00244 2.13548 A5 2.10326 -0.00027 0.00000 -0.00166 -0.00132 2.10195 A6 2.04195 -0.00027 0.00000 0.00432 0.00355 2.04549 A7 2.13617 0.00113 0.00000 -0.00032 -0.00077 2.13540 A8 2.03437 0.00048 0.00000 0.01030 0.00785 2.04222 A9 1.47688 0.00020 0.00000 -0.00210 -0.00334 1.47354 A10 2.11261 -0.00162 0.00000 -0.01016 -0.00749 2.10512 A11 0.82516 0.00133 0.00000 -0.02904 -0.02645 0.79871 A12 2.52834 -0.00083 0.00000 0.05406 0.05292 2.58126 A13 2.15552 -0.00014 0.00000 -0.00019 -0.00019 2.15533 A14 2.15677 0.00002 0.00000 -0.00048 -0.00048 2.15629 A15 1.97088 0.00012 0.00000 0.00066 0.00066 1.97154 A16 2.03151 0.00003 0.00000 -0.00147 -0.00104 2.03047 A17 2.12682 0.00006 0.00000 0.00230 0.00144 2.12826 A18 2.12481 -0.00010 0.00000 -0.00086 -0.00044 2.12437 A19 2.12868 -0.00010 0.00000 0.00123 0.00085 2.12953 A20 2.03021 0.00016 0.00000 -0.00036 -0.00019 2.03002 A21 2.12403 -0.00006 0.00000 -0.00107 -0.00091 2.12312 A22 2.10601 -0.00003 0.00000 0.00117 0.00078 2.10679 A23 2.12995 0.00002 0.00000 -0.00084 -0.00068 2.12927 A24 2.04722 0.00001 0.00000 -0.00032 -0.00015 2.04707 A25 2.10529 -0.00010 0.00000 0.00281 0.00217 2.10747 A26 2.13094 0.00003 0.00000 -0.00165 -0.00134 2.12960 A27 2.04695 0.00007 0.00000 -0.00116 -0.00085 2.04611 A28 2.34845 0.00322 0.00000 -0.02871 -0.02871 2.31973 A29 1.85083 0.00047 0.00000 -0.03890 -0.03890 1.81193 D1 -3.13698 0.00043 0.00000 -0.00772 -0.00776 3.13845 D2 0.01650 0.00043 0.00000 0.00594 0.00598 0.02247 D3 0.03637 -0.00109 0.00000 -0.00175 -0.00178 0.03459 D4 -3.09334 -0.00109 0.00000 0.01191 0.01195 -3.08139 D5 0.25708 0.00038 0.00000 -0.07383 -0.07356 0.18352 D6 -2.89350 -0.00017 0.00000 -0.09689 -0.09663 -2.99013 D7 -0.26500 -0.00076 0.00000 -0.02034 -0.02162 -0.28662 D8 -2.89600 0.00038 0.00000 -0.08707 -0.08691 -2.98291 D9 0.23660 -0.00017 0.00000 -0.11013 -0.10998 0.12663 D10 2.86511 -0.00076 0.00000 -0.03358 -0.03497 2.83014 D11 -0.15506 0.00001 0.00000 0.06026 0.06002 -0.09504 D12 2.97616 -0.00003 0.00000 0.05650 0.05604 3.03220 D13 2.99778 0.00000 0.00000 0.07323 0.07310 3.07088 D14 -0.15419 -0.00004 0.00000 0.06947 0.06913 -0.08506 D15 0.06052 -0.00110 0.00000 0.01723 0.01747 0.07800 D16 -3.08926 -0.00117 0.00000 0.01635 0.01659 -3.07266 D17 -3.07169 -0.00054 0.00000 0.04120 0.04128 -3.03041 D18 0.06171 -0.00060 0.00000 0.04032 0.04040 0.10211 D19 0.80257 -0.00039 0.00000 -0.04361 -0.04393 0.75864 D20 -2.34721 -0.00045 0.00000 -0.04449 -0.04481 -2.39202 D21 -0.18325 0.00035 0.00000 0.07695 0.07700 -0.10625 D22 2.98230 0.00025 0.00000 0.08664 0.08687 3.06917 D23 2.94949 -0.00018 0.00000 0.05428 0.05439 3.00388 D24 -0.16815 -0.00028 0.00000 0.06396 0.06426 -0.10389 D25 -2.31048 0.00017 0.00000 -0.01831 -0.01935 -2.32982 D26 0.85507 0.00007 0.00000 -0.00862 -0.00948 0.84559 D27 -1.88391 -0.00016 0.00000 0.01759 0.01751 -1.86640 D28 1.86804 -0.00013 0.00000 -0.02854 -0.02934 1.83870 D29 0.38991 0.00028 0.00000 0.09335 0.09421 0.48412 D30 0.00036 0.00019 0.00000 0.01252 0.01251 0.01287 D31 -3.14094 0.00017 0.00000 0.01793 0.01805 -3.12288 D32 3.13103 0.00015 0.00000 0.00856 0.00832 3.13935 D33 -0.01027 0.00014 0.00000 0.01398 0.01386 0.00359 D34 0.03124 -0.00031 0.00000 0.00378 0.00374 0.03498 D35 -3.11231 -0.00020 0.00000 0.01651 0.01660 -3.09571 D36 -3.13558 -0.00020 0.00000 -0.00641 -0.00664 3.14096 D37 0.00405 -0.00009 0.00000 0.00632 0.00622 0.01027 D38 0.06640 0.00001 0.00000 -0.05191 -0.05172 0.01468 D39 -3.07548 0.00002 0.00000 -0.05707 -0.05701 -3.13249 D40 -3.07332 -0.00010 0.00000 -0.06405 -0.06399 -3.13731 D41 0.06798 -0.00008 0.00000 -0.06921 -0.06928 -0.00129 D42 -1.98735 0.00019 0.00000 -0.01383 -0.01383 -2.00118 Item Value Threshold Converged? Maximum Force 0.007456 0.000450 NO RMS Force 0.001166 0.000300 NO Maximum Displacement 0.198178 0.001800 NO RMS Displacement 0.064487 0.001200 NO Predicted change in Energy= 8.303859D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.828864 0.015620 -0.484070 2 6 0 -0.616297 0.493511 -0.836176 3 6 0 -0.421475 1.882029 -1.332944 4 6 0 -1.390809 2.810810 -1.270367 5 1 0 0.429332 -1.361801 -0.339637 6 6 0 0.574732 -0.370979 -0.769102 7 6 0 0.909003 2.220787 -1.868287 8 6 0 1.944815 1.362891 -1.801839 9 6 0 1.774617 0.032461 -1.228302 10 1 0 1.019110 3.218189 -2.292980 11 1 0 2.937995 1.628922 -2.159389 12 1 0 2.651612 -0.611558 -1.194980 13 16 0 -4.290029 1.735999 -3.258655 14 8 0 -4.146821 1.826811 -1.854389 15 8 0 -4.825834 2.618629 -4.236242 16 1 0 -1.991790 -0.989207 -0.124127 17 1 0 -2.746314 0.591729 -0.565768 18 1 0 -2.352100 2.642213 -0.795344 19 1 0 -1.292068 3.804063 -1.679629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350067 0.000000 3 C 2.486929 1.487519 0.000000 4 C 2.936536 2.481585 1.343934 0.000000 5 H 2.649075 2.186795 3.497565 4.646488 0.000000 6 C 2.451117 1.473224 2.527131 3.773380 1.089637 7 C 3.778193 2.524930 1.473609 2.448423 3.924511 8 C 4.218094 2.871867 2.467529 3.674959 3.443642 9 C 3.679571 2.466333 2.873094 4.211997 2.131544 10 H 4.651834 3.495811 2.186842 2.649416 5.013950 11 H 5.303997 3.958919 3.468878 4.574469 4.306891 12 H 4.579674 3.468306 3.959909 5.297118 2.496598 13 S 4.088442 4.572580 4.323817 3.676137 6.355266 14 O 3.245167 3.908842 3.762068 2.984114 5.779524 15 O 5.462259 5.813499 5.326358 4.542328 7.657945 16 H 1.079713 2.144166 3.488713 4.014371 2.459086 17 H 1.086412 2.149359 2.767365 2.694100 3.735257 18 H 2.696230 2.762535 2.143409 1.085426 4.896546 19 H 4.008717 3.482504 2.138303 1.078794 5.607580 6 7 8 9 10 6 C 0.000000 7 C 2.834994 0.000000 8 C 2.439258 1.346591 0.000000 9 C 1.346608 2.438778 1.458752 0.000000 10 H 3.924513 1.089632 2.130793 3.442846 0.000000 11 H 3.393746 2.133507 1.088586 2.183818 2.495143 12 H 2.133702 3.392964 2.183184 1.088574 4.305535 13 S 5.856887 5.403525 6.413642 6.618482 5.596103 14 O 5.319886 5.071171 6.109502 6.218931 5.367973 15 O 7.079895 6.217222 7.303758 7.700773 6.188627 16 H 2.717578 4.664842 4.883026 4.055715 5.609957 17 H 3.463740 4.208531 4.912154 4.603319 4.905096 18 H 4.200756 3.458844 4.594907 4.901841 3.733592 19 H 4.663151 2.717917 4.056066 4.881929 2.461908 11 12 13 14 15 11 H 0.000000 12 H 2.455983 0.000000 13 S 7.311921 7.612894 0.000000 14 O 7.094139 7.252528 1.414468 0.000000 15 O 8.097523 8.694572 1.421900 2.600242 0.000000 16 H 5.941352 4.780222 4.746990 3.945621 6.160988 17 H 5.993894 5.566095 3.308180 2.268787 4.680289 18 H 5.556301 5.981962 3.262621 2.237740 4.237888 19 H 4.780674 5.940136 3.969633 3.477022 4.519847 16 17 18 19 16 H 0.000000 17 H 1.806574 0.000000 18 H 3.710467 2.100618 0.000000 19 H 5.087694 3.697920 1.804307 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 0.517546 -1.896423 0.374790 2 6 0 1.407031 -0.896450 0.197162 3 6 0 1.109922 0.510315 0.578542 4 6 0 0.031521 0.845413 1.307184 5 1 0 2.947516 -2.207784 -0.633128 6 6 0 2.716802 -1.163999 -0.421954 7 6 0 2.078970 1.537088 0.156397 8 6 0 3.244633 1.217417 -0.437192 9 6 0 3.576372 -0.173271 -0.726833 10 1 0 1.815952 2.570530 0.380265 11 1 0 3.978822 1.973084 -0.710967 12 1 0 4.537225 -0.368062 -1.199919 13 16 0 -3.037331 -0.074216 -0.495707 14 8 0 -2.466547 -0.653795 0.661451 15 8 0 -4.048174 0.906909 -0.689076 16 1 0 0.712571 -2.922820 0.102293 17 1 0 -0.480950 -1.745493 0.775434 18 1 0 -0.656916 0.118883 1.727136 19 1 0 -0.235936 1.863662 1.542625 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0474873 0.4094994 0.3760431 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 315.5299800315 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.008725 0.000938 0.002761 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.141580492492E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9996 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 0.007033898 0.001242097 -0.004440341 2 6 -0.007543738 -0.002533999 0.002793068 3 6 -0.000575622 -0.000252380 0.001239398 4 6 0.002237044 0.000210771 -0.000436276 5 1 0.000202683 0.000072687 0.000214433 6 6 -0.001194955 0.000542650 0.000150505 7 6 -0.001194211 0.000314161 -0.000254718 8 6 0.000204228 -0.000302351 0.000296112 9 6 0.000544018 0.000015229 -0.000368990 10 1 0.000057914 -0.000054507 -0.000255194 11 1 -0.000139759 -0.000246153 -0.000534906 12 1 0.000060249 0.000100151 0.000307215 13 16 -0.005970682 0.010157164 -0.005569119 14 8 -0.000339534 -0.002164504 -0.001824712 15 8 0.004919181 -0.008488557 0.006793034 16 1 0.000504370 0.001030031 0.000299608 17 1 0.001035818 0.000377324 0.001413890 18 1 -0.000531973 -0.000563058 -0.001442004 19 1 0.000691072 0.000543246 0.001618996 ------------------------------------------------------------------- Cartesian Forces: Max 0.010157164 RMS 0.002916125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011793208 RMS 0.001768753 Search for a saddle point. Step number 48 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 41 42 43 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03009 0.00086 0.00443 0.00771 0.01091 Eigenvalues --- 0.01294 0.01691 0.01928 0.02227 0.02507 Eigenvalues --- 0.02675 0.02767 0.03230 0.03746 0.04718 Eigenvalues --- 0.06516 0.08343 0.08812 0.10019 0.10509 Eigenvalues --- 0.10707 0.10942 0.10989 0.11314 0.11451 Eigenvalues --- 0.12230 0.13900 0.15112 0.15695 0.18424 Eigenvalues --- 0.21280 0.25168 0.26306 0.26457 0.26555 Eigenvalues --- 0.27220 0.27501 0.27716 0.28107 0.28148 Eigenvalues --- 0.40624 0.41749 0.42959 0.45630 0.53350 Eigenvalues --- 0.61662 0.63319 0.66110 0.69714 0.72859 Eigenvalues --- 1.68412 Eigenvectors required to have negative eigenvalues: R8 D29 D28 D42 D15 1 -0.43917 -0.28053 -0.26885 -0.25085 0.24651 D16 D17 D27 D18 A29 1 0.24485 0.21402 -0.21329 0.21235 -0.20930 RFO step: Lambda0=1.138393490D-03 Lambda=-2.18438791D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09621116 RMS(Int)= 0.00492946 Iteration 2 RMS(Cart)= 0.00606179 RMS(Int)= 0.00025371 Iteration 3 RMS(Cart)= 0.00003783 RMS(Int)= 0.00025229 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55126 -0.00935 0.00000 -0.01070 -0.01070 2.54056 R2 2.04036 -0.00093 0.00000 -0.00083 -0.00083 2.03953 R3 2.05302 -0.00078 0.00000 -0.00063 -0.00063 2.05240 R4 2.81100 -0.00043 0.00000 0.00051 0.00031 2.81131 R5 2.78399 -0.00067 0.00000 0.00221 0.00205 2.78604 R6 2.53967 -0.00161 0.00000 -0.00307 -0.00307 2.53659 R7 2.78472 -0.00052 0.00000 0.00122 0.00118 2.78590 R8 7.10928 0.00147 0.00000 0.00401 0.00401 7.11329 R9 2.05116 -0.00007 0.00000 -0.00079 -0.00079 2.05037 R10 2.03863 -0.00005 0.00000 -0.00054 -0.00054 2.03808 R11 2.05912 -0.00001 0.00000 0.00002 0.00002 2.05913 R12 2.54472 0.00034 0.00000 0.00045 0.00050 2.54522 R13 2.54469 0.00031 0.00000 0.00049 0.00066 2.54534 R14 2.05911 0.00006 0.00000 -0.00022 -0.00022 2.05889 R15 2.75664 -0.00032 0.00000 -0.00016 0.00005 2.75669 R16 2.05713 -0.00001 0.00000 -0.00033 -0.00033 2.05680 R17 2.05711 0.00000 0.00000 -0.00032 -0.00032 2.05679 R18 2.67296 -0.00122 0.00000 -0.00889 -0.00889 2.66406 R19 2.68700 -0.01179 0.00000 -0.02340 -0.02340 2.66360 A1 2.15544 -0.00013 0.00000 0.00103 0.00092 2.15635 A2 2.15454 -0.00023 0.00000 0.00121 0.00110 2.15564 A3 1.97267 0.00042 0.00000 -0.00139 -0.00150 1.97117 A4 2.13548 0.00072 0.00000 0.00754 0.00802 2.14350 A5 2.10195 -0.00060 0.00000 -0.00188 -0.00140 2.10054 A6 2.04549 -0.00011 0.00000 -0.00598 -0.00705 2.03845 A7 2.13540 0.00124 0.00000 0.00525 0.00550 2.14090 A8 2.04222 0.00019 0.00000 -0.00217 -0.00326 2.03896 A9 1.47354 0.00026 0.00000 -0.01275 -0.01271 1.46083 A10 2.10512 -0.00144 0.00000 -0.00266 -0.00192 2.10320 A11 0.79871 0.00131 0.00000 0.02518 0.02541 0.82412 A12 2.58126 -0.00092 0.00000 -0.01398 -0.01435 2.56691 A13 2.15533 -0.00004 0.00000 -0.00421 -0.00421 2.15112 A14 2.15629 -0.00001 0.00000 0.00098 0.00098 2.15727 A15 1.97154 0.00004 0.00000 0.00322 0.00322 1.97476 A16 2.03047 0.00003 0.00000 0.00013 0.00051 2.03098 A17 2.12826 0.00025 0.00000 0.00130 0.00052 2.12877 A18 2.12437 -0.00028 0.00000 -0.00136 -0.00098 2.12339 A19 2.12953 -0.00001 0.00000 -0.00015 -0.00070 2.12883 A20 2.03002 0.00013 0.00000 0.00111 0.00139 2.03141 A21 2.12312 -0.00011 0.00000 -0.00088 -0.00061 2.12251 A22 2.10679 -0.00010 0.00000 -0.00091 -0.00120 2.10559 A23 2.12927 0.00008 0.00000 0.00086 0.00100 2.13028 A24 2.04707 0.00002 0.00000 0.00006 0.00021 2.04728 A25 2.10747 -0.00025 0.00000 -0.00145 -0.00187 2.10560 A26 2.12960 0.00010 0.00000 0.00048 0.00068 2.13028 A27 2.04611 0.00015 0.00000 0.00101 0.00120 2.04731 A28 2.31973 0.00489 0.00000 0.05748 0.05748 2.37722 A29 1.81193 0.00093 0.00000 0.05458 0.05458 1.86651 D1 3.13845 0.00072 0.00000 -0.00700 -0.00707 3.13138 D2 0.02247 0.00042 0.00000 0.00860 0.00868 0.03115 D3 0.03459 -0.00120 0.00000 -0.03667 -0.03675 -0.00216 D4 -3.08139 -0.00150 0.00000 -0.02107 -0.02100 -3.10239 D5 0.18352 0.00013 0.00000 0.09529 0.09531 0.27882 D6 -2.99013 -0.00005 0.00000 0.11016 0.11015 -2.87998 D7 -0.28662 -0.00093 0.00000 0.07588 0.07578 -0.21083 D8 -2.98291 0.00041 0.00000 0.08022 0.08015 -2.90276 D9 0.12663 0.00022 0.00000 0.09509 0.09500 0.22162 D10 2.83014 -0.00065 0.00000 0.06080 0.06063 2.89077 D11 -0.09504 -0.00001 0.00000 -0.09759 -0.09756 -0.19260 D12 3.03220 0.00006 0.00000 -0.09292 -0.09291 2.93929 D13 3.07088 -0.00030 0.00000 -0.08297 -0.08295 2.98793 D14 -0.08506 -0.00023 0.00000 -0.07830 -0.07830 -0.16336 D15 0.07800 -0.00121 0.00000 -0.01542 -0.01537 0.06263 D16 -3.07266 -0.00132 0.00000 -0.01707 -0.01702 -3.08969 D17 -3.03041 -0.00105 0.00000 -0.03083 -0.03072 -3.06114 D18 0.10211 -0.00116 0.00000 -0.03248 -0.03238 0.06973 D19 0.75864 -0.00053 0.00000 -0.00534 -0.00549 0.75315 D20 -2.39202 -0.00065 0.00000 -0.00699 -0.00714 -2.39916 D21 -0.10625 -0.00002 0.00000 -0.04888 -0.04890 -0.15514 D22 3.06917 -0.00028 0.00000 -0.05152 -0.05151 3.01766 D23 3.00388 -0.00015 0.00000 -0.03413 -0.03425 2.96963 D24 -0.10389 -0.00041 0.00000 -0.03677 -0.03686 -0.14075 D25 -2.32982 0.00054 0.00000 0.01608 0.01602 -2.31380 D26 0.84559 0.00028 0.00000 0.01344 0.01341 0.85900 D27 -1.86640 0.00015 0.00000 -0.14065 -0.14056 -2.00696 D28 1.83870 0.00016 0.00000 -0.13411 -0.13427 1.70443 D29 0.48412 -0.00016 0.00000 -0.19326 -0.19319 0.29094 D30 0.01287 0.00003 0.00000 0.00936 0.00944 0.02230 D31 -3.12288 -0.00003 0.00000 0.00164 0.00168 -3.12120 D32 3.13935 0.00011 0.00000 0.01430 0.01434 -3.12950 D33 0.00359 0.00005 0.00000 0.00658 0.00659 0.01018 D34 0.03498 -0.00020 0.00000 -0.02116 -0.02122 0.01376 D35 -3.09571 -0.00033 0.00000 -0.02274 -0.02274 -3.11845 D36 3.14096 0.00008 0.00000 -0.01834 -0.01843 3.12253 D37 0.01027 -0.00006 0.00000 -0.01992 -0.01996 -0.00969 D38 0.01468 0.00019 0.00000 0.04315 0.04317 0.05785 D39 -3.13249 0.00025 0.00000 0.05051 0.05056 -3.08192 D40 -3.13731 0.00032 0.00000 0.04466 0.04463 -3.09269 D41 -0.00129 0.00038 0.00000 0.05202 0.05202 0.05073 D42 -2.00118 0.00020 0.00000 -0.14849 -0.14849 -2.14967 Item Value Threshold Converged? Maximum Force 0.011793 0.000450 NO RMS Force 0.001769 0.000300 NO Maximum Displacement 0.440457 0.001800 NO RMS Displacement 0.095071 0.001200 NO Predicted change in Energy=-6.868017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.822360 -0.029209 -0.581269 2 6 0 -0.607423 0.484356 -0.841286 3 6 0 -0.408363 1.872675 -1.337418 4 6 0 -1.366192 2.810616 -1.269462 5 1 0 0.468816 -1.305383 -0.188321 6 6 0 0.600809 -0.346663 -0.689084 7 6 0 0.916006 2.194881 -1.899197 8 6 0 1.956204 1.344205 -1.806562 9 6 0 1.801747 0.049306 -1.152794 10 1 0 1.018117 3.172854 -2.368439 11 1 0 2.940056 1.589499 -2.202173 12 1 0 2.690898 -0.571183 -1.057752 13 16 0 -4.345827 1.861424 -3.272805 14 8 0 -4.131436 1.769026 -1.882507 15 8 0 -5.058914 2.715937 -4.137709 16 1 0 -1.981080 -1.037244 -0.229831 17 1 0 -2.747580 0.524868 -0.709870 18 1 0 -2.330021 2.643709 -0.799971 19 1 0 -1.254640 3.807445 -1.665777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344407 0.000000 3 C 2.487631 1.487683 0.000000 4 C 2.957415 2.484059 1.342307 0.000000 5 H 2.651889 2.188109 3.491406 4.634389 0.000000 6 C 2.446252 1.474308 2.522741 3.764883 1.089646 7 C 3.765920 2.523074 1.474234 2.446247 3.921596 8 C 4.202993 2.871111 2.467904 3.671124 3.442577 9 C 3.669735 2.467875 2.871122 4.204079 2.131219 10 H 4.638479 3.493221 2.188222 2.650264 5.010913 11 H 5.284709 3.957014 3.469855 4.572182 4.306154 12 H 4.570587 3.469862 3.956775 5.285959 2.496518 13 S 4.145691 4.667362 4.387422 3.713836 6.536321 14 O 3.202921 3.892709 3.764192 3.017832 5.786585 15 O 5.537091 5.971778 5.493664 4.676751 7.894585 16 H 1.079275 2.139177 3.488240 4.032982 2.464876 17 H 1.086081 2.144570 2.771703 2.728739 3.737249 18 H 2.729476 2.762581 2.139185 1.085009 4.878824 19 H 4.027204 3.484479 2.137134 1.078507 5.594120 6 7 8 9 10 6 C 0.000000 7 C 2.832519 0.000000 8 C 2.438213 1.346938 0.000000 9 C 1.346874 2.438267 1.458777 0.000000 10 H 3.921910 1.089516 2.130650 3.442153 0.000000 11 H 3.392674 2.134258 1.088413 2.183836 2.495697 12 H 2.134197 3.392548 2.183850 1.088407 4.305103 13 S 6.001706 5.448384 6.490992 6.750622 5.595500 14 O 5.319262 5.065403 6.102917 6.220336 5.359548 15 O 7.301027 6.401726 7.518495 7.942878 6.345816 16 H 2.711820 4.650432 4.864112 4.042553 5.594082 17 H 3.460015 4.198250 4.898941 4.595510 4.893174 18 H 4.188601 3.456361 4.590605 4.891514 3.734985 19 H 4.653303 2.714140 4.049307 4.871166 2.462086 11 12 13 14 15 11 H 0.000000 12 H 2.457708 0.000000 13 S 7.369144 7.767853 0.000000 14 O 7.080989 7.259548 1.409762 0.000000 15 O 8.306544 8.963865 1.409519 2.615873 0.000000 16 H 5.916713 4.767604 4.822240 3.902629 6.231447 17 H 5.975751 5.558722 3.302940 2.199560 4.679010 18 H 5.554388 5.967546 3.284867 2.276412 4.311910 19 H 4.775194 5.925314 3.990611 3.532432 4.666297 16 17 18 19 16 H 0.000000 17 H 1.805035 0.000000 18 H 3.741154 2.161472 0.000000 19 H 5.104964 3.730675 1.805642 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 0.535689 -1.878331 0.289453 2 6 0 1.442584 -0.890393 0.194862 3 6 0 1.136226 0.521775 0.548590 4 6 0 0.060191 0.870517 1.271305 5 1 0 3.062407 -2.216918 -0.441004 6 6 0 2.794369 -1.167210 -0.324402 7 6 0 2.090224 1.545670 0.085024 8 6 0 3.273382 1.219068 -0.469692 9 6 0 3.649870 -0.178845 -0.648936 10 1 0 1.800542 2.584114 0.242392 11 1 0 3.987763 1.973873 -0.793066 12 1 0 4.641246 -0.381403 -1.049900 13 16 0 -3.096603 -0.028435 -0.466254 14 8 0 -2.426048 -0.694103 0.580011 15 8 0 -4.232448 0.797927 -0.583414 16 1 0 0.742277 -2.904752 0.027503 17 1 0 -0.483988 -1.725555 0.630761 18 1 0 -0.630285 0.149412 1.696152 19 1 0 -0.201555 1.892099 1.497218 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1506477 0.3962856 0.3628288 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 314.8224390199 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003188 -0.002048 -0.003074 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.147659476937E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9996 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 0.002194203 0.000793683 -0.000497081 2 6 -0.001278041 -0.001214561 0.000035394 3 6 0.000518871 -0.000785021 0.000084728 4 6 0.000473829 0.000504152 0.000358027 5 1 -0.000018672 -0.000082270 -0.000213918 6 6 -0.000276703 0.000350227 0.000446016 7 6 -0.000304253 0.000105724 0.000080158 8 6 -0.000210954 0.000024730 0.000018323 9 6 -0.000065587 -0.000130755 -0.000044044 10 1 -0.000096174 -0.000180942 -0.000337585 11 1 -0.000024705 -0.000028036 -0.000109827 12 1 -0.000001851 0.000078808 0.000132302 13 16 -0.002569932 0.002432680 -0.001314843 14 8 -0.000664873 -0.000563394 -0.000583042 15 8 0.001794705 -0.002062437 0.001248840 16 1 0.000227877 0.000419976 0.000116382 17 1 0.000315586 0.000300947 0.000420156 18 1 -0.000475031 -0.000328872 -0.001042662 19 1 0.000461704 0.000365361 0.001202675 ------------------------------------------------------------------- Cartesian Forces: Max 0.002569932 RMS 0.000830678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003044972 RMS 0.000610812 Search for a saddle point. Step number 49 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 41 42 43 44 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01495 0.00092 0.00318 0.00762 0.01047 Eigenvalues --- 0.01264 0.01646 0.01928 0.02225 0.02492 Eigenvalues --- 0.02655 0.02771 0.03223 0.03731 0.04672 Eigenvalues --- 0.06431 0.08352 0.08814 0.10017 0.10508 Eigenvalues --- 0.10708 0.10944 0.10991 0.11316 0.11453 Eigenvalues --- 0.12290 0.13912 0.15103 0.15654 0.18386 Eigenvalues --- 0.21218 0.25188 0.26301 0.26456 0.26556 Eigenvalues --- 0.27233 0.27499 0.27714 0.28107 0.28150 Eigenvalues --- 0.40632 0.41756 0.42946 0.45585 0.53380 Eigenvalues --- 0.61640 0.63285 0.66133 0.69727 0.72857 Eigenvalues --- 1.68484 Eigenvectors required to have negative eigenvalues: R8 D42 D15 D28 D16 1 -0.39757 -0.27972 0.27062 -0.26956 0.26545 D17 D18 D29 A29 D27 1 0.24999 0.24482 -0.24335 -0.21450 -0.19840 RFO step: Lambda0=7.377440150D-04 Lambda=-5.37990236D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10666097 RMS(Int)= 0.00874738 Iteration 2 RMS(Cart)= 0.01204886 RMS(Int)= 0.00033862 Iteration 3 RMS(Cart)= 0.00046516 RMS(Int)= 0.00011668 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00011667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54056 -0.00304 0.00000 0.00433 0.00433 2.54489 R2 2.03953 -0.00039 0.00000 0.00100 0.00100 2.04054 R3 2.05240 -0.00017 0.00000 0.00180 0.00180 2.05419 R4 2.81131 -0.00052 0.00000 -0.00067 -0.00077 2.81054 R5 2.78604 -0.00047 0.00000 -0.00127 -0.00129 2.78475 R6 2.53659 0.00008 0.00000 -0.00029 -0.00029 2.53630 R7 2.78590 -0.00038 0.00000 0.00034 0.00028 2.78618 R8 7.11329 0.00152 0.00000 0.10211 0.10211 7.21541 R9 2.05037 0.00002 0.00000 -0.00047 -0.00047 2.04990 R10 2.03808 -0.00006 0.00000 -0.00068 -0.00068 2.03741 R11 2.05913 -0.00002 0.00000 -0.00010 -0.00010 2.05903 R12 2.54522 -0.00017 0.00000 -0.00073 -0.00067 2.54456 R13 2.54534 -0.00010 0.00000 -0.00036 -0.00032 2.54502 R14 2.05889 -0.00003 0.00000 -0.00016 -0.00016 2.05873 R15 2.75669 0.00001 0.00000 0.00067 0.00076 2.75745 R16 2.05680 0.00001 0.00000 0.00000 0.00000 2.05680 R17 2.05679 -0.00003 0.00000 -0.00021 -0.00021 2.05658 R18 2.66406 0.00021 0.00000 -0.00080 -0.00080 2.66327 R19 2.66360 -0.00292 0.00000 0.00621 0.00621 2.66982 A1 2.15635 -0.00002 0.00000 -0.00054 -0.00054 2.15581 A2 2.15564 -0.00027 0.00000 0.00224 0.00224 2.15788 A3 1.97117 0.00029 0.00000 -0.00169 -0.00169 1.96948 A4 2.14350 -0.00048 0.00000 0.00023 0.00037 2.14387 A5 2.10054 0.00016 0.00000 -0.00127 -0.00112 2.09942 A6 2.03845 0.00034 0.00000 0.00049 0.00010 2.03855 A7 2.14090 0.00052 0.00000 -0.00214 -0.00216 2.13874 A8 2.03896 -0.00008 0.00000 -0.00540 -0.00537 2.03359 A9 1.46083 0.00042 0.00000 -0.02756 -0.02706 1.43377 A10 2.10320 -0.00044 0.00000 0.00771 0.00764 2.11084 A11 0.82412 0.00049 0.00000 0.00545 0.00552 0.82964 A12 2.56691 -0.00063 0.00000 0.03570 0.03561 2.60253 A13 2.15112 0.00006 0.00000 -0.00188 -0.00188 2.14923 A14 2.15727 -0.00001 0.00000 0.00010 0.00010 2.15737 A15 1.97476 -0.00005 0.00000 0.00173 0.00172 1.97648 A16 2.03098 0.00009 0.00000 0.00027 0.00034 2.03131 A17 2.12877 -0.00014 0.00000 -0.00220 -0.00233 2.12644 A18 2.12339 0.00005 0.00000 0.00194 0.00201 2.12540 A19 2.12883 -0.00005 0.00000 0.00074 0.00055 2.12938 A20 2.03141 0.00004 0.00000 -0.00157 -0.00148 2.02993 A21 2.12251 0.00002 0.00000 0.00074 0.00084 2.12335 A22 2.10559 0.00005 0.00000 -0.00054 -0.00060 2.10500 A23 2.13028 -0.00004 0.00000 0.00043 0.00046 2.13074 A24 2.04728 -0.00001 0.00000 0.00009 0.00011 2.04739 A25 2.10560 -0.00012 0.00000 -0.00084 -0.00087 2.10473 A26 2.13028 0.00005 0.00000 0.00084 0.00085 2.13113 A27 2.04731 0.00006 0.00000 -0.00001 0.00001 2.04732 A28 2.37722 0.00181 0.00000 0.01382 0.01382 2.39104 A29 1.86651 0.00076 0.00000 0.02040 0.02040 1.88691 D1 3.13138 0.00042 0.00000 -0.01712 -0.01711 3.11427 D2 0.03115 0.00002 0.00000 -0.00092 -0.00093 0.03022 D3 -0.00216 -0.00024 0.00000 -0.01831 -0.01830 -0.02045 D4 -3.10239 -0.00064 0.00000 -0.00211 -0.00212 -3.10451 D5 0.27882 -0.00004 0.00000 0.04732 0.04726 0.32608 D6 -2.87998 -0.00034 0.00000 0.05799 0.05784 -2.82214 D7 -0.21083 -0.00087 0.00000 0.07736 0.07777 -0.13307 D8 -2.90276 0.00034 0.00000 0.03162 0.03159 -2.87117 D9 0.22162 0.00004 0.00000 0.04230 0.04216 0.26379 D10 2.89077 -0.00049 0.00000 0.06166 0.06209 2.95286 D11 -0.19260 0.00033 0.00000 -0.05493 -0.05488 -0.24749 D12 2.93929 0.00028 0.00000 -0.05390 -0.05377 2.88551 D13 2.98793 -0.00002 0.00000 -0.03968 -0.03966 2.94827 D14 -0.16336 -0.00007 0.00000 -0.03865 -0.03856 -0.20192 D15 0.06263 -0.00110 0.00000 0.02487 0.02481 0.08744 D16 -3.08969 -0.00118 0.00000 0.01899 0.01893 -3.07076 D17 -3.06114 -0.00079 0.00000 0.01395 0.01390 -3.04724 D18 0.06973 -0.00087 0.00000 0.00807 0.00802 0.07776 D19 0.75315 -0.00015 0.00000 -0.02838 -0.02827 0.72488 D20 -2.39916 -0.00023 0.00000 -0.03426 -0.03415 -2.43331 D21 -0.15514 0.00008 0.00000 -0.02319 -0.02309 -0.17823 D22 3.01766 -0.00013 0.00000 -0.01999 -0.01995 2.99771 D23 2.96963 -0.00021 0.00000 -0.01286 -0.01279 2.95684 D24 -0.14075 -0.00041 0.00000 -0.00966 -0.00965 -0.15040 D25 -2.31380 0.00024 0.00000 -0.00191 -0.00177 -2.31557 D26 0.85900 0.00004 0.00000 0.00129 0.00137 0.86037 D27 -2.00696 0.00000 0.00000 -0.17495 -0.17469 -2.18165 D28 1.70443 0.00050 0.00000 -0.21341 -0.21342 1.49102 D29 0.29094 -0.00012 0.00000 -0.19738 -0.19762 0.09331 D30 0.02230 0.00003 0.00000 0.01256 0.01252 0.03483 D31 -3.12120 -0.00002 0.00000 0.00981 0.00976 -3.11144 D32 -3.12950 -0.00003 0.00000 0.01364 0.01368 -3.11582 D33 0.01018 -0.00007 0.00000 0.01089 0.01091 0.02110 D34 0.01376 -0.00008 0.00000 -0.00277 -0.00273 0.01103 D35 -3.11845 -0.00012 0.00000 0.00007 0.00005 -3.11841 D36 3.12253 0.00013 0.00000 -0.00617 -0.00608 3.11645 D37 -0.00969 0.00009 0.00000 -0.00333 -0.00330 -0.01299 D38 0.05785 0.00003 0.00000 0.00911 0.00905 0.06689 D39 -3.08192 0.00007 0.00000 0.01173 0.01168 -3.07024 D40 -3.09269 0.00007 0.00000 0.00641 0.00640 -3.08629 D41 0.05073 0.00011 0.00000 0.00902 0.00904 0.05976 D42 -2.14967 0.00024 0.00000 -0.24178 -0.24178 -2.39145 Item Value Threshold Converged? Maximum Force 0.003045 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.586318 0.001800 NO RMS Displacement 0.109896 0.001200 NO Predicted change in Energy= 7.052899D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.811993 -0.050060 -0.685582 2 6 0 -0.588589 0.483286 -0.865655 3 6 0 -0.378173 1.867018 -1.368638 4 6 0 -1.341121 2.801372 -1.335722 5 1 0 0.474901 -1.265228 -0.092596 6 6 0 0.618240 -0.329469 -0.632064 7 6 0 0.959520 2.175632 -1.906357 8 6 0 1.998960 1.331516 -1.762083 9 6 0 1.831151 0.057773 -1.070255 10 1 0 1.070841 3.140746 -2.399330 11 1 0 2.992023 1.567444 -2.139980 12 1 0 2.720669 -0.552018 -0.924325 13 16 0 -4.429650 1.998204 -3.233893 14 8 0 -4.157317 1.693338 -1.885142 15 8 0 -5.369179 2.774706 -3.948284 16 1 0 -1.977379 -1.061109 -0.344395 17 1 0 -2.737301 0.488473 -0.873795 18 1 0 -2.308388 2.640059 -0.871959 19 1 0 -1.228399 3.789436 -1.752171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.489496 1.487273 0.000000 4 C 2.962274 2.482094 1.342152 0.000000 5 H 2.656718 2.187677 3.488120 4.623909 0.000000 6 C 2.446828 1.473626 2.521892 3.759841 1.089594 7 C 3.758361 2.518678 1.474383 2.451556 3.919707 8 C 4.194158 2.866790 2.468262 3.674017 3.442821 9 C 3.664983 2.465373 2.871151 4.202514 2.132033 10 H 4.629137 3.488261 2.187316 2.657818 5.008870 11 H 5.273534 3.952225 3.470293 4.576631 4.307170 12 H 4.566616 3.467922 3.956257 5.283239 2.498783 13 S 4.188245 4.759966 4.462158 3.713104 6.676253 14 O 3.158943 3.903767 3.818228 3.075802 5.781329 15 O 5.592682 6.132475 5.691100 4.801192 8.083357 16 H 1.079806 2.141403 3.490052 4.038108 2.473610 17 H 1.087031 2.148734 2.776822 2.740839 3.742189 18 H 2.741876 2.758517 2.137759 1.084759 4.858536 19 H 4.027397 3.482226 2.136744 1.078150 5.586148 6 7 8 9 10 6 C 0.000000 7 C 2.831224 0.000000 8 C 2.437663 1.346767 0.000000 9 C 1.346522 2.438060 1.459180 0.000000 10 H 3.920520 1.089431 2.130916 3.442272 0.000000 11 H 3.392187 2.134372 1.088413 2.184271 2.496695 12 H 2.134280 3.392065 2.184124 1.088293 4.305122 13 S 6.137489 5.553106 6.628553 6.902480 5.679551 14 O 5.335532 5.139560 6.168127 6.261059 5.449129 15 O 7.515478 6.676885 7.819958 8.216418 6.633785 16 H 2.712064 4.641293 4.852398 4.035303 5.583009 17 H 3.462242 4.192753 4.892028 4.592913 4.885055 18 H 4.176219 3.459030 4.588883 4.882960 3.742023 19 H 4.650818 2.723073 4.056762 4.873517 2.475100 11 12 13 14 15 11 H 0.000000 12 H 2.458366 0.000000 13 S 7.514215 7.935036 0.000000 14 O 7.154988 7.298731 1.409340 0.000000 15 O 8.639280 9.255110 1.412807 2.625742 0.000000 16 H 5.901557 4.761003 4.870547 3.835753 6.261453 17 H 5.965950 5.556493 3.273133 2.119190 4.648239 18 H 5.554524 5.956803 3.238899 2.311138 4.341699 19 H 4.785354 5.926946 3.956264 3.604146 4.795691 16 17 18 19 16 H 0.000000 17 H 1.805256 0.000000 18 H 3.753203 2.193922 0.000000 19 H 5.105937 3.734259 1.806160 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 0.528749 -1.831821 0.233250 2 6 0 1.470053 -0.869537 0.193770 3 6 0 1.175388 0.559163 0.483548 4 6 0 0.075904 0.949355 1.147066 5 1 0 3.107775 -2.251346 -0.247139 6 6 0 2.847512 -1.193709 -0.217437 7 6 0 2.164534 1.544497 0.009720 8 6 0 3.367802 1.174476 -0.468833 9 6 0 3.733973 -0.235761 -0.548560 10 1 0 1.882235 2.592973 0.098406 11 1 0 4.107096 1.901761 -0.799202 12 1 0 4.743675 -0.471407 -0.879251 13 16 0 -3.162041 0.035682 -0.423940 14 8 0 -2.419234 -0.728215 0.498524 15 8 0 -4.434411 0.647971 -0.470855 16 1 0 0.725161 -2.867955 0.001237 17 1 0 -0.509922 -1.647719 0.495747 18 1 0 -0.630870 0.252763 1.585167 19 1 0 -0.186825 1.981980 1.311583 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3119334 0.3800872 0.3468924 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 313.8335704715 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.012808 -0.001146 0.000319 Ang= 1.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.144114913234E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9996 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 0.004923198 0.001965618 -0.000283691 2 6 -0.004615952 -0.002879148 0.000301365 3 6 0.000208202 -0.001557952 -0.000264395 4 6 0.000608729 0.000897915 0.000574472 5 1 0.000000695 -0.000277834 -0.000498741 6 6 -0.000345580 0.000169725 0.000779846 7 6 -0.000779182 0.001044993 -0.000001074 8 6 -0.000236101 -0.000263286 0.000041404 9 6 0.000512835 0.000040278 -0.000113338 10 1 -0.000013699 -0.000219228 -0.000419548 11 1 -0.000042034 -0.000029349 -0.000110798 12 1 0.000017382 0.000125110 0.000232251 13 16 -0.005529265 0.003635812 -0.003277412 14 8 -0.001182975 0.000512890 -0.001167086 15 8 0.004942304 -0.003902490 0.003455984 16 1 0.000379499 0.000769049 0.000221282 17 1 0.000852675 0.000068631 0.000463092 18 1 -0.000322901 -0.000576230 -0.001342024 19 1 0.000622170 0.000475494 0.001408408 ------------------------------------------------------------------- Cartesian Forces: Max 0.005529265 RMS 0.001782634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007179077 RMS 0.001169206 Search for a saddle point. Step number 50 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 42 44 46 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01228 0.00089 0.00247 0.00749 0.01021 Eigenvalues --- 0.01264 0.01612 0.01927 0.02224 0.02478 Eigenvalues --- 0.02645 0.02769 0.03217 0.03702 0.04642 Eigenvalues --- 0.06375 0.08278 0.08784 0.09965 0.10504 Eigenvalues --- 0.10706 0.10939 0.10988 0.11314 0.11453 Eigenvalues --- 0.12157 0.13814 0.15094 0.15616 0.18383 Eigenvalues --- 0.21117 0.25183 0.26296 0.26455 0.26555 Eigenvalues --- 0.27232 0.27496 0.27711 0.28106 0.28143 Eigenvalues --- 0.40610 0.41757 0.42939 0.45531 0.53393 Eigenvalues --- 0.61613 0.63258 0.66125 0.69699 0.72854 Eigenvalues --- 1.68195 Eigenvectors required to have negative eigenvalues: R8 D17 D18 A29 D15 1 -0.47310 0.28761 0.27784 -0.27111 0.26855 D16 A28 D9 D8 D22 1 0.25878 -0.19093 -0.18205 -0.16382 0.16340 RFO step: Lambda0=1.582657063D-03 Lambda=-1.52961592D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13631606 RMS(Int)= 0.01246432 Iteration 2 RMS(Cart)= 0.01961825 RMS(Int)= 0.00079598 Iteration 3 RMS(Cart)= 0.00072124 RMS(Int)= 0.00047735 Iteration 4 RMS(Cart)= 0.00000229 RMS(Int)= 0.00047735 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54489 -0.00665 0.00000 0.00308 0.00308 2.54797 R2 2.04054 -0.00071 0.00000 0.00037 0.00037 2.04091 R3 2.05419 -0.00077 0.00000 -0.00114 -0.00114 2.05305 R4 2.81054 0.00035 0.00000 0.00056 0.00004 2.81057 R5 2.78475 0.00003 0.00000 0.00066 0.00040 2.78515 R6 2.53630 -0.00008 0.00000 0.00192 0.00192 2.53822 R7 2.78618 -0.00037 0.00000 0.00010 -0.00010 2.78608 R8 7.21541 0.00187 0.00000 -0.13984 -0.13984 7.07557 R9 2.04990 -0.00020 0.00000 0.00126 0.00126 2.05116 R10 2.03741 -0.00004 0.00000 0.00098 0.00098 2.03839 R11 2.05903 -0.00001 0.00000 0.00038 0.00038 2.05941 R12 2.54456 0.00016 0.00000 -0.00039 -0.00016 2.54440 R13 2.54502 0.00009 0.00000 -0.00066 -0.00037 2.54465 R14 2.05873 -0.00001 0.00000 0.00066 0.00066 2.05938 R15 2.75745 -0.00018 0.00000 -0.00139 -0.00088 2.75657 R16 2.05680 -0.00001 0.00000 0.00012 0.00012 2.05692 R17 2.05658 -0.00002 0.00000 0.00060 0.00060 2.05718 R18 2.66327 -0.00012 0.00000 0.00562 0.00562 2.66888 R19 2.66982 -0.00718 0.00000 0.00845 0.00845 2.67827 A1 2.15581 -0.00011 0.00000 -0.00025 -0.00026 2.15555 A2 2.15788 -0.00033 0.00000 0.00124 0.00124 2.15912 A3 1.96948 0.00044 0.00000 -0.00103 -0.00104 1.96844 A4 2.14387 0.00017 0.00000 -0.00180 -0.00071 2.14316 A5 2.09942 -0.00035 0.00000 -0.00480 -0.00369 2.09573 A6 2.03855 0.00021 0.00000 0.00674 0.00455 2.04310 A7 2.13874 0.00125 0.00000 -0.00085 -0.00019 2.13854 A8 2.03359 -0.00030 0.00000 0.01075 0.00876 2.04235 A9 1.43377 0.00131 0.00000 0.01880 0.01924 1.45301 A10 2.11084 -0.00095 0.00000 -0.01006 -0.00909 2.10175 A11 0.82964 0.00052 0.00000 -0.02158 -0.02151 0.80814 A12 2.60253 -0.00133 0.00000 0.01034 0.00969 2.61222 A13 2.14923 -0.00011 0.00000 0.00342 0.00342 2.15265 A14 2.15737 -0.00002 0.00000 -0.00007 -0.00007 2.15730 A15 1.97648 0.00012 0.00000 -0.00336 -0.00336 1.97312 A16 2.03131 0.00012 0.00000 -0.00175 -0.00108 2.03024 A17 2.12644 -0.00005 0.00000 0.00525 0.00390 2.13034 A18 2.12540 -0.00007 0.00000 -0.00351 -0.00284 2.12256 A19 2.12938 0.00014 0.00000 0.00337 0.00213 2.13151 A20 2.02993 0.00004 0.00000 -0.00143 -0.00083 2.02910 A21 2.12335 -0.00018 0.00000 -0.00217 -0.00156 2.12179 A22 2.10500 0.00024 0.00000 0.00081 0.00028 2.10527 A23 2.13074 -0.00015 0.00000 -0.00072 -0.00046 2.13027 A24 2.04739 -0.00009 0.00000 -0.00015 0.00010 2.04750 A25 2.10473 -0.00024 0.00000 0.00289 0.00230 2.10703 A26 2.13113 0.00011 0.00000 -0.00176 -0.00148 2.12965 A27 2.04732 0.00013 0.00000 -0.00110 -0.00081 2.04650 A28 2.39104 0.00056 0.00000 -0.04346 -0.04346 2.34757 A29 1.88691 0.00111 0.00000 -0.06780 -0.06780 1.81911 D1 3.11427 0.00066 0.00000 0.00308 0.00305 3.11732 D2 0.03022 0.00011 0.00000 -0.00037 -0.00033 0.02988 D3 -0.02045 -0.00011 0.00000 0.01085 0.01082 -0.00964 D4 -3.10451 -0.00067 0.00000 0.00740 0.00744 -3.09707 D5 0.32608 -0.00011 0.00000 -0.10967 -0.10956 0.21653 D6 -2.82214 -0.00053 0.00000 -0.13780 -0.13800 -2.96014 D7 -0.13307 -0.00139 0.00000 -0.10034 -0.10007 -0.23314 D8 -2.87117 0.00041 0.00000 -0.10668 -0.10652 -2.97769 D9 0.26379 -0.00002 0.00000 -0.13480 -0.13496 0.12882 D10 2.95286 -0.00087 0.00000 -0.09734 -0.09704 2.85582 D11 -0.24749 0.00060 0.00000 0.10463 0.10469 -0.14280 D12 2.88551 0.00043 0.00000 0.10261 0.10276 2.98828 D13 2.94827 0.00008 0.00000 0.10163 0.10165 3.04992 D14 -0.20192 -0.00009 0.00000 0.09961 0.09973 -0.10219 D15 0.08744 -0.00156 0.00000 0.01706 0.01711 0.10455 D16 -3.07076 -0.00163 0.00000 0.01631 0.01637 -3.05439 D17 -3.04724 -0.00112 0.00000 0.04632 0.04643 -3.00081 D18 0.07776 -0.00118 0.00000 0.04558 0.04568 0.12344 D19 0.72488 0.00015 0.00000 0.01962 0.01946 0.74435 D20 -2.43331 0.00008 0.00000 0.01888 0.01872 -2.41459 D21 -0.17823 0.00017 0.00000 0.08548 0.08571 -0.09253 D22 2.99771 0.00001 0.00000 0.09323 0.09340 3.09110 D23 2.95684 -0.00024 0.00000 0.05788 0.05793 3.01477 D24 -0.15040 -0.00040 0.00000 0.06563 0.06562 -0.08478 D25 -2.31557 -0.00028 0.00000 -0.00440 -0.00424 -2.31981 D26 0.86037 -0.00044 0.00000 0.00335 0.00345 0.86382 D27 -2.18165 -0.00015 0.00000 0.20913 0.20938 -1.97227 D28 1.49102 0.00063 0.00000 0.20996 0.20987 1.70088 D29 0.09331 0.00022 0.00000 0.28580 0.28564 0.37895 D30 0.03483 0.00003 0.00000 -0.00571 -0.00577 0.02906 D31 -3.11144 -0.00002 0.00000 0.00243 0.00236 -3.10908 D32 -3.11582 -0.00015 0.00000 -0.00782 -0.00778 -3.12360 D33 0.02110 -0.00020 0.00000 0.00031 0.00034 0.02144 D34 0.01103 -0.00019 0.00000 0.00800 0.00809 0.01912 D35 -3.11841 -0.00012 0.00000 0.01463 0.01463 -3.10378 D36 3.11645 -0.00002 0.00000 -0.00014 0.00001 3.11646 D37 -0.01299 0.00005 0.00000 0.00649 0.00655 -0.00644 D38 0.06689 0.00012 0.00000 -0.05148 -0.05154 0.01535 D39 -3.07024 0.00016 0.00000 -0.05923 -0.05929 -3.12953 D40 -3.08629 0.00005 0.00000 -0.05781 -0.05778 3.13911 D41 0.05976 0.00009 0.00000 -0.06556 -0.06553 -0.00577 D42 -2.39145 0.00023 0.00000 0.24644 0.24644 -2.14501 Item Value Threshold Converged? Maximum Force 0.007179 0.000450 NO RMS Force 0.001169 0.000300 NO Maximum Displacement 0.726474 0.001800 NO RMS Displacement 0.147947 0.001200 NO Predicted change in Energy=-1.188917D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.831151 0.001192 -0.537791 2 6 0 -0.614881 0.497346 -0.841945 3 6 0 -0.413444 1.879640 -1.352558 4 6 0 -1.381818 2.809854 -1.320162 5 1 0 0.434033 -1.338188 -0.280735 6 6 0 0.579540 -0.359868 -0.738306 7 6 0 0.927310 2.215314 -1.865732 8 6 0 1.961467 1.356909 -1.782612 9 6 0 1.783791 0.034261 -1.193651 10 1 0 1.047960 3.215390 -2.281554 11 1 0 2.959042 1.618813 -2.130503 12 1 0 2.659179 -0.610937 -1.143727 13 16 0 -4.292897 1.802592 -3.238578 14 8 0 -4.124560 1.768157 -1.836756 15 8 0 -4.984746 2.654389 -4.135501 16 1 0 -1.992886 -1.007361 -0.186981 17 1 0 -2.753803 0.567126 -0.631351 18 1 0 -2.342262 2.654592 -0.838925 19 1 0 -1.281057 3.791897 -1.754861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348329 0.000000 3 C 2.490443 1.487292 0.000000 4 C 2.950015 2.482856 1.343166 0.000000 5 H 2.644063 2.187318 3.495917 4.645855 0.000000 6 C 2.445812 1.473838 2.525612 3.772614 1.089795 7 C 3.778210 2.525452 1.474330 2.446058 3.922105 8 C 4.215626 2.874243 2.469494 3.674570 3.442708 9 C 3.674105 2.468152 2.873764 4.212007 2.130464 10 H 4.654144 3.496467 2.186999 2.644344 5.011512 11 H 5.300885 3.961187 3.470863 4.573653 4.305946 12 H 4.572190 3.469702 3.960757 5.297414 2.494980 13 S 4.074248 4.579882 4.314297 3.628950 6.399781 14 O 3.173201 3.862960 3.744230 2.979033 5.731610 15 O 5.470662 5.881842 5.407570 4.575084 7.756485 16 H 1.080002 2.142899 3.491128 4.028477 2.451157 17 H 1.086426 2.150396 2.778508 2.717836 3.730341 18 H 2.718906 2.763614 2.141193 1.085425 4.895067 19 H 4.019118 3.482998 2.138067 1.078668 5.606456 6 7 8 9 10 6 C 0.000000 7 C 2.832595 0.000000 8 C 2.438775 1.346569 0.000000 9 C 1.346439 2.437672 1.458712 0.000000 10 H 3.922181 1.089779 2.130116 3.441593 0.000000 11 H 3.393438 2.133975 1.088475 2.183967 2.494816 12 H 2.133612 3.392396 2.183435 1.088612 4.304817 13 S 5.887974 5.413466 6.437045 6.650929 5.606839 14 O 5.278602 5.071705 6.100147 6.191009 5.389554 15 O 7.182476 6.347996 7.447780 7.831516 6.336039 16 H 2.709350 4.661693 4.875727 4.044953 5.609421 17 H 3.461492 4.217916 4.917614 4.603247 4.918320 18 H 4.199288 3.455055 4.593105 4.900641 3.726832 19 H 4.661798 2.715658 4.055109 4.881402 2.456438 11 12 13 14 15 11 H 0.000000 12 H 2.456711 0.000000 13 S 7.338408 7.651463 0.000000 14 O 7.091263 7.222153 1.412313 0.000000 15 O 8.258100 8.834175 1.417280 2.609512 0.000000 16 H 5.932593 4.765944 4.743220 3.869017 6.160393 17 H 5.999175 5.563338 3.269988 2.185053 4.648961 18 H 5.553813 5.980885 3.207681 2.226661 4.224942 19 H 4.779314 5.940024 3.902554 3.491094 4.547382 16 17 18 19 16 H 0.000000 17 H 1.804291 0.000000 18 H 3.735906 2.137748 0.000000 19 H 5.098806 3.718925 1.805147 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 0.502289 -1.873780 0.353519 2 6 0 1.408792 -0.886067 0.209768 3 6 0 1.113446 0.533090 0.542639 4 6 0 0.020847 0.900998 1.231818 5 1 0 2.973258 -2.230900 -0.517025 6 6 0 2.736062 -1.178862 -0.360165 7 6 0 2.104032 1.540161 0.120508 8 6 0 3.277708 1.197535 -0.443709 9 6 0 3.606371 -0.203436 -0.682666 10 1 0 1.852406 2.580156 0.327179 11 1 0 4.022849 1.940067 -0.723332 12 1 0 4.574651 -0.418889 -1.131095 13 16 0 -3.039352 -0.039066 -0.477200 14 8 0 -2.426911 -0.683085 0.620426 15 8 0 -4.158088 0.817792 -0.628552 16 1 0 0.697236 -2.904122 0.095073 17 1 0 -0.505275 -1.717522 0.728646 18 1 0 -0.671806 0.192276 1.674642 19 1 0 -0.250984 1.928504 1.415841 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1289206 0.4054025 0.3708517 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 315.5628981747 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.007913 0.002713 0.002150 Ang= -0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.140369150487E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9996 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 0.005720865 0.001763194 -0.001676943 2 6 -0.005509506 -0.003140849 0.000355154 3 6 0.000590400 -0.000181023 0.002121428 4 6 0.001256787 0.000693496 0.000311315 5 1 0.000039109 -0.000072717 -0.000140855 6 6 -0.000866489 0.000431258 0.000637473 7 6 -0.001241179 0.000334037 -0.000520332 8 6 -0.000082593 -0.000360271 0.000527428 9 6 0.000608645 -0.000079049 -0.000738112 10 1 -0.000106463 -0.000293445 -0.000726759 11 1 -0.000109562 -0.000171923 -0.000443260 12 1 0.000081788 0.000235981 0.000525202 13 16 -0.006014713 0.006637741 -0.004275255 14 8 -0.000891045 -0.001002020 -0.001554053 15 8 0.004847044 -0.005938180 0.004765240 16 1 0.000539622 0.000927518 0.000208967 17 1 0.000933309 0.000407715 0.000609352 18 1 -0.000625762 -0.000803862 -0.001877714 19 1 0.000829746 0.000612398 0.001891723 ------------------------------------------------------------------- Cartesian Forces: Max 0.006637741 RMS 0.002247279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008950663 RMS 0.001440166 Search for a saddle point. Step number 51 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 41 42 43 44 46 47 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00184 0.00068 0.00219 0.00859 0.00929 Eigenvalues --- 0.01297 0.01777 0.01926 0.02219 0.02453 Eigenvalues --- 0.02604 0.02741 0.03162 0.03842 0.04641 Eigenvalues --- 0.06585 0.08292 0.08784 0.09966 0.10510 Eigenvalues --- 0.10710 0.10936 0.10987 0.11314 0.11456 Eigenvalues --- 0.12151 0.13690 0.15106 0.15685 0.18586 Eigenvalues --- 0.21113 0.25378 0.26314 0.26458 0.26556 Eigenvalues --- 0.27340 0.27526 0.27740 0.28107 0.28272 Eigenvalues --- 0.40732 0.41810 0.43010 0.45659 0.53587 Eigenvalues --- 0.61655 0.63311 0.66338 0.69762 0.72869 Eigenvalues --- 1.68443 Eigenvectors required to have negative eigenvalues: D24 D22 D32 D23 D21 1 0.25836 0.25288 0.25111 0.24457 0.23909 D30 D26 R8 D25 D28 1 0.23533 0.22100 0.21921 0.20721 0.20541 RFO step: Lambda0=1.072937371D-03 Lambda=-2.32237424D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16609098 RMS(Int)= 0.00965959 Iteration 2 RMS(Cart)= 0.01300045 RMS(Int)= 0.00095680 Iteration 3 RMS(Cart)= 0.00007341 RMS(Int)= 0.00095565 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00095565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54797 -0.00782 0.00000 -0.00219 -0.00219 2.54578 R2 2.04091 -0.00088 0.00000 -0.00047 -0.00047 2.04044 R3 2.05305 -0.00063 0.00000 -0.00034 -0.00034 2.05271 R4 2.81057 -0.00042 0.00000 0.00246 0.00195 2.81252 R5 2.78515 -0.00050 0.00000 0.00188 0.00203 2.78718 R6 2.53822 -0.00070 0.00000 -0.00236 -0.00236 2.53585 R7 2.78608 -0.00070 0.00000 -0.00052 -0.00110 2.78498 R8 7.07557 0.00219 0.00000 0.12570 0.12570 7.20127 R9 2.05116 -0.00016 0.00000 -0.00028 -0.00028 2.05088 R10 2.03839 -0.00013 0.00000 -0.00036 -0.00036 2.03803 R11 2.05941 0.00000 0.00000 -0.00061 -0.00061 2.05881 R12 2.54440 0.00033 0.00000 -0.00227 -0.00164 2.54276 R13 2.54465 0.00028 0.00000 -0.00168 -0.00180 2.54285 R14 2.05938 0.00000 0.00000 -0.00118 -0.00118 2.05821 R15 2.75657 -0.00032 0.00000 0.00324 0.00372 2.76028 R16 2.05692 0.00000 0.00000 -0.00028 -0.00028 2.05664 R17 2.05718 -0.00005 0.00000 -0.00011 -0.00011 2.05707 R18 2.66888 -0.00033 0.00000 0.00058 0.00058 2.66947 R19 2.67827 -0.00895 0.00000 0.00171 0.00171 2.67998 A1 2.15555 -0.00006 0.00000 -0.00126 -0.00126 2.15429 A2 2.15912 -0.00058 0.00000 0.00057 0.00056 2.15968 A3 1.96844 0.00066 0.00000 0.00073 0.00073 1.96917 A4 2.14316 -0.00029 0.00000 -0.00091 0.00035 2.14351 A5 2.09573 0.00001 0.00000 0.00685 0.00812 2.10385 A6 2.04310 0.00031 0.00000 -0.00339 -0.00727 2.03583 A7 2.13854 0.00119 0.00000 0.00329 0.00479 2.14334 A8 2.04235 -0.00009 0.00000 -0.00436 -0.00717 2.03518 A9 1.45301 0.00086 0.00000 -0.01018 -0.00834 1.44467 A10 2.10175 -0.00110 0.00000 0.00119 0.00249 2.10424 A11 0.80814 0.00085 0.00000 0.01878 0.01825 0.82639 A12 2.61222 -0.00140 0.00000 -0.00342 -0.00309 2.60913 A13 2.15265 -0.00005 0.00000 -0.00262 -0.00262 2.15004 A14 2.15730 -0.00004 0.00000 0.00072 0.00072 2.15801 A15 1.97312 0.00010 0.00000 0.00188 0.00188 1.97500 A16 2.03024 0.00010 0.00000 0.00052 0.00162 2.03185 A17 2.13034 -0.00005 0.00000 -0.00144 -0.00370 2.12664 A18 2.12256 -0.00005 0.00000 0.00080 0.00191 2.12447 A19 2.13151 -0.00003 0.00000 -0.00481 -0.00863 2.12288 A20 2.02910 0.00012 0.00000 0.00151 0.00322 2.03233 A21 2.12179 -0.00007 0.00000 0.00440 0.00612 2.12791 A22 2.10527 0.00018 0.00000 -0.00017 -0.00325 2.10202 A23 2.13027 -0.00010 0.00000 0.00117 0.00212 2.13239 A24 2.04750 -0.00008 0.00000 -0.00018 0.00077 2.04827 A25 2.10703 -0.00035 0.00000 0.00094 -0.00111 2.10592 A26 2.12965 0.00016 0.00000 0.00058 0.00131 2.13096 A27 2.04650 0.00019 0.00000 -0.00162 -0.00088 2.04562 A28 2.34757 0.00309 0.00000 -0.01243 -0.01243 2.33514 A29 1.81911 0.00127 0.00000 0.07036 0.07036 1.88947 D1 3.11732 0.00080 0.00000 0.01003 0.01006 3.12738 D2 0.02988 0.00012 0.00000 -0.04756 -0.04759 -0.01771 D3 -0.00964 -0.00034 0.00000 0.00680 0.00683 -0.00281 D4 -3.09707 -0.00102 0.00000 -0.05079 -0.05082 3.13529 D5 0.21653 -0.00020 0.00000 0.07685 0.07702 0.29354 D6 -2.96014 -0.00026 0.00000 0.08098 0.08088 -2.87926 D7 -0.23314 -0.00147 0.00000 0.06222 0.06269 -0.17045 D8 -2.97769 0.00045 0.00000 0.13310 0.13301 -2.84468 D9 0.12882 0.00039 0.00000 0.13724 0.13688 0.26570 D10 2.85582 -0.00081 0.00000 0.11847 0.11869 2.97451 D11 -0.14280 0.00035 0.00000 0.08015 0.08036 -0.06244 D12 2.98828 0.00033 0.00000 0.06836 0.06865 3.05692 D13 3.04992 -0.00027 0.00000 0.02575 0.02595 3.07587 D14 -0.10219 -0.00030 0.00000 0.01395 0.01424 -0.08795 D15 0.10455 -0.00170 0.00000 -0.07765 -0.07775 0.02680 D16 -3.05439 -0.00171 0.00000 -0.07914 -0.07923 -3.13362 D17 -3.00081 -0.00166 0.00000 -0.08182 -0.08157 -3.08238 D18 0.12344 -0.00166 0.00000 -0.08331 -0.08306 0.04038 D19 0.74435 -0.00028 0.00000 -0.06935 -0.06949 0.67485 D20 -2.41459 -0.00028 0.00000 -0.07084 -0.07098 -2.48557 D21 -0.09253 -0.00020 0.00000 -0.18002 -0.17972 -0.27225 D22 3.09110 -0.00053 0.00000 -0.20950 -0.20940 2.88170 D23 3.01477 -0.00021 0.00000 -0.17593 -0.17589 2.83888 D24 -0.08478 -0.00054 0.00000 -0.20541 -0.20557 -0.29035 D25 -2.31981 0.00038 0.00000 -0.13384 -0.13336 -2.45317 D26 0.86382 0.00005 0.00000 -0.16332 -0.16304 0.70078 D27 -1.97227 0.00009 0.00000 -0.14570 -0.14503 -2.11730 D28 1.70088 0.00071 0.00000 -0.13967 -0.13974 1.56115 D29 0.37895 -0.00030 0.00000 -0.18511 -0.18571 0.19324 D30 0.02906 0.00000 0.00000 -0.13355 -0.13336 -0.10429 D31 -3.10908 -0.00013 0.00000 -0.09594 -0.09594 3.07816 D32 -3.12360 -0.00002 0.00000 -0.14597 -0.14569 3.01390 D33 0.02144 -0.00016 0.00000 -0.10836 -0.10828 -0.08683 D34 0.01912 -0.00008 0.00000 0.06721 0.06708 0.08620 D35 -3.10378 -0.00023 0.00000 0.01343 0.01321 -3.09057 D36 3.11646 0.00028 0.00000 0.09816 0.09829 -3.06843 D37 -0.00644 0.00013 0.00000 0.04437 0.04442 0.03799 D38 0.01535 0.00018 0.00000 0.09530 0.09508 0.11043 D39 -3.12953 0.00031 0.00000 0.05943 0.05945 -3.07009 D40 3.13911 0.00033 0.00000 0.14662 0.14643 -2.99764 D41 -0.00577 0.00045 0.00000 0.11075 0.11080 0.10503 D42 -2.14501 0.00028 0.00000 -0.09910 -0.09910 -2.24411 Item Value Threshold Converged? Maximum Force 0.008951 0.000450 NO RMS Force 0.001440 0.000300 NO Maximum Displacement 0.681498 0.001800 NO RMS Displacement 0.166376 0.001200 NO Predicted change in Energy=-6.213672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.815626 -0.055084 -0.664038 2 6 0 -0.593994 0.457279 -0.908905 3 6 0 -0.386416 1.842414 -1.412309 4 6 0 -1.337131 2.787595 -1.353050 5 1 0 0.465660 -1.341526 -0.250465 6 6 0 0.617819 -0.351330 -0.678612 7 6 0 0.947823 2.154519 -1.954824 8 6 0 2.008417 1.360213 -1.720503 9 6 0 1.843690 0.098100 -1.003901 10 1 0 1.030594 3.066821 -2.543990 11 1 0 3.006750 1.606133 -2.077313 12 1 0 2.745485 -0.470195 -0.783094 13 16 0 -4.460345 1.963082 -3.223108 14 8 0 -4.169098 1.731347 -1.860401 15 8 0 -5.326475 2.856469 -3.903493 16 1 0 -1.978380 -1.062409 -0.310949 17 1 0 -2.740879 0.495043 -0.809649 18 1 0 -2.315187 2.619692 -0.913679 19 1 0 -1.203891 3.792957 -1.719944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347168 0.000000 3 C 2.490592 1.488322 0.000000 4 C 2.963869 2.485939 1.341916 0.000000 5 H 2.651461 2.189089 3.494766 4.638469 0.000000 6 C 2.451454 1.474914 2.521768 3.758929 1.089473 7 C 3.766315 2.520272 1.473746 2.446208 3.919139 8 C 4.212183 2.871676 2.462260 3.655835 3.441003 9 C 3.678256 2.465834 2.860560 4.180061 2.130530 10 H 4.624011 3.481737 2.188102 2.665038 5.001293 11 H 5.292664 3.956058 3.465780 4.559574 4.299210 12 H 4.581509 3.468163 3.943713 5.254122 2.498101 13 S 4.197186 4.750963 4.459871 3.732479 6.634951 14 O 3.187703 3.912795 3.810749 3.064817 5.789251 15 O 5.594396 6.092622 5.624810 4.735437 8.032223 16 H 1.079752 2.140918 3.490751 4.039766 2.460670 17 H 1.086248 2.149510 2.778868 2.742551 3.737321 18 H 2.732455 2.763794 2.138446 1.085280 4.885101 19 H 4.036903 3.486619 2.137177 1.078479 5.595506 6 7 8 9 10 6 C 0.000000 7 C 2.831413 0.000000 8 C 2.438991 1.345617 0.000000 9 C 1.345571 2.436327 1.460679 0.000000 10 H 3.915836 1.089157 2.132317 3.441846 0.000000 11 H 3.390430 2.134223 1.088329 2.186112 2.501317 12 H 2.133543 3.390231 2.184583 1.088554 4.307214 13 S 6.133409 5.558190 6.668294 6.938580 5.641795 14 O 5.352452 5.135258 6.190234 6.289254 5.411800 15 O 7.484949 6.607334 7.797747 8.211425 6.504215 16 H 2.716810 4.649045 4.873447 4.054033 5.575924 17 H 3.466175 4.203785 4.912635 4.605819 4.883235 18 H 4.181477 3.456531 4.575019 4.864445 3.748612 19 H 4.645225 2.714686 4.029536 4.842772 2.489829 11 12 13 14 15 11 H 0.000000 12 H 2.460570 0.000000 13 S 7.562920 7.987396 0.000000 14 O 7.180218 7.336132 1.412621 0.000000 15 O 8.622117 9.271468 1.418184 2.603775 0.000000 16 H 5.923907 4.784196 4.877952 3.873644 6.282811 17 H 5.989719 5.570689 3.307036 2.161559 4.672634 18 H 5.541151 5.930839 3.219674 2.263278 4.250048 19 H 4.758088 5.886402 4.026468 3.614198 4.758214 16 17 18 19 16 H 0.000000 17 H 1.804373 0.000000 18 H 3.746277 2.169371 0.000000 19 H 5.114654 3.750628 1.805989 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 0.533252 -1.845480 0.248167 2 6 0 1.458750 -0.871760 0.147258 3 6 0 1.160519 0.557495 0.436033 4 6 0 0.075182 0.949723 1.120825 5 1 0 3.071032 -2.244408 -0.408162 6 6 0 2.840336 -1.190105 -0.259250 7 6 0 2.146665 1.545901 -0.035665 8 6 0 3.386835 1.182072 -0.410222 9 6 0 3.760249 -0.229141 -0.461413 10 1 0 1.821476 2.585233 -0.053055 11 1 0 4.136800 1.909247 -0.715555 12 1 0 4.795480 -0.461497 -0.704839 13 16 0 -3.174718 -0.005724 -0.446553 14 8 0 -2.432175 -0.709796 0.527311 15 8 0 -4.396804 0.713281 -0.418591 16 1 0 0.735286 -2.883259 0.028936 17 1 0 -0.496092 -1.670782 0.547948 18 1 0 -0.649618 0.255517 1.533833 19 1 0 -0.157783 1.981434 1.331578 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3217641 0.3807932 0.3463887 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 313.8686951969 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007412 -0.002165 -0.001900 Ang= 0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139096243877E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9996 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 0.005695118 0.001228585 -0.002033536 2 6 -0.004892067 -0.002191339 0.001438958 3 6 -0.000495859 -0.001471894 0.000134061 4 6 -0.000003562 0.000306302 0.000207044 5 1 0.000201979 0.000908471 0.002209793 6 6 -0.002513082 0.000142934 -0.000613824 7 6 -0.000876282 0.001049133 -0.000688589 8 6 0.000360953 -0.001310565 0.000798347 9 6 0.002356425 0.000102856 -0.001973525 10 1 0.000416510 0.000703083 0.001175638 11 1 0.000003312 -0.000107042 0.000170556 12 1 -0.000109807 -0.000325502 -0.000663143 13 16 -0.007637054 0.007131792 -0.002373080 14 8 -0.000158062 -0.000813993 -0.001471879 15 8 0.006200207 -0.006326208 0.003004159 16 1 0.000369490 0.000825240 0.000529642 17 1 0.000724657 0.000303664 0.000021864 18 1 0.000089256 -0.000146293 -0.000360294 19 1 0.000267869 -0.000009222 0.000487808 ------------------------------------------------------------------- Cartesian Forces: Max 0.007637054 RMS 0.002325274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009213137 RMS 0.001447115 Search for a saddle point. Step number 52 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 37 42 44 46 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00054 0.00143 0.00617 0.00742 0.00944 Eigenvalues --- 0.01295 0.01759 0.01922 0.02217 0.02439 Eigenvalues --- 0.02603 0.02737 0.03175 0.03833 0.04674 Eigenvalues --- 0.06565 0.08314 0.08787 0.09962 0.10507 Eigenvalues --- 0.10711 0.10936 0.10981 0.11311 0.11465 Eigenvalues --- 0.12172 0.13655 0.15082 0.15608 0.18582 Eigenvalues --- 0.21054 0.25402 0.26301 0.26455 0.26555 Eigenvalues --- 0.27352 0.27525 0.27737 0.28100 0.28273 Eigenvalues --- 0.40697 0.41834 0.42956 0.45589 0.53603 Eigenvalues --- 0.61598 0.63132 0.66394 0.69714 0.72865 Eigenvalues --- 1.68342 Eigenvectors required to have negative eigenvalues: D28 D42 R8 D27 D29 1 -0.49618 -0.47059 0.44376 -0.33037 -0.26112 D20 D19 A12 D10 D7 1 -0.20900 -0.19480 0.13728 0.10819 0.10579 RFO step: Lambda0=5.433717217D-04 Lambda=-3.05257895D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.041 Iteration 1 RMS(Cart)= 0.13482185 RMS(Int)= 0.01722421 Iteration 2 RMS(Cart)= 0.02835169 RMS(Int)= 0.00117864 Iteration 3 RMS(Cart)= 0.00136068 RMS(Int)= 0.00078048 Iteration 4 RMS(Cart)= 0.00000544 RMS(Int)= 0.00078047 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54578 -0.00732 0.00000 -0.00097 -0.00097 2.54481 R2 2.04044 -0.00065 0.00000 0.00037 0.00037 2.04080 R3 2.05271 -0.00047 0.00000 0.00063 0.00063 2.05334 R4 2.81252 -0.00078 0.00000 0.00083 0.00115 2.81368 R5 2.78718 -0.00079 0.00000 0.00014 0.00007 2.78726 R6 2.53585 -0.00013 0.00000 0.00042 0.00042 2.53627 R7 2.78498 0.00048 0.00000 0.00023 0.00050 2.78548 R8 7.20127 0.00168 0.00000 0.27853 0.27853 7.47980 R9 2.05088 -0.00020 0.00000 -0.00103 -0.00103 2.04985 R10 2.03803 -0.00014 0.00000 -0.00100 -0.00100 2.03703 R11 2.05881 0.00001 0.00000 0.00026 0.00026 2.05907 R12 2.54276 0.00169 0.00000 -0.00018 -0.00053 2.54223 R13 2.54285 0.00136 0.00000 -0.00011 -0.00005 2.54279 R14 2.05821 -0.00002 0.00000 0.00007 0.00007 2.05828 R15 2.76028 -0.00092 0.00000 -0.00049 -0.00075 2.75953 R16 2.05664 -0.00008 0.00000 0.00012 0.00012 2.05676 R17 2.05707 -0.00006 0.00000 -0.00010 -0.00010 2.05697 R18 2.66947 -0.00018 0.00000 -0.00113 -0.00113 2.66834 R19 2.67998 -0.00921 0.00000 -0.00346 -0.00346 2.67652 A1 2.15429 0.00011 0.00000 -0.00023 -0.00023 2.15406 A2 2.15968 -0.00068 0.00000 0.00173 0.00173 2.16141 A3 1.96917 0.00058 0.00000 -0.00151 -0.00151 1.96766 A4 2.14351 -0.00010 0.00000 0.00176 0.00139 2.14489 A5 2.10385 -0.00031 0.00000 -0.00273 -0.00310 2.10075 A6 2.03583 0.00041 0.00000 0.00096 0.00170 2.03753 A7 2.14334 0.00058 0.00000 -0.00043 -0.00220 2.14114 A8 2.03518 -0.00012 0.00000 0.00003 -0.00130 2.03388 A9 1.44467 0.00079 0.00000 -0.03223 -0.03338 1.41129 A10 2.10424 -0.00048 0.00000 0.00069 0.00375 2.10799 A11 0.82639 0.00020 0.00000 -0.01920 -0.01420 0.81219 A12 2.60913 -0.00064 0.00000 0.08115 0.08056 2.68968 A13 2.15004 -0.00004 0.00000 -0.00412 -0.00413 2.14590 A14 2.15801 -0.00010 0.00000 -0.00052 -0.00052 2.15749 A15 1.97500 0.00014 0.00000 0.00453 0.00452 1.97952 A16 2.03185 -0.00019 0.00000 -0.00051 -0.00050 2.03136 A17 2.12664 0.00034 0.00000 0.00115 0.00112 2.12776 A18 2.12447 -0.00014 0.00000 -0.00060 -0.00059 2.12388 A19 2.12288 -0.00002 0.00000 0.00181 0.00239 2.12527 A20 2.03233 0.00013 0.00000 -0.00099 -0.00128 2.03105 A21 2.12791 -0.00011 0.00000 -0.00079 -0.00109 2.12682 A22 2.10202 0.00016 0.00000 0.00021 0.00034 2.10236 A23 2.13239 0.00007 0.00000 -0.00024 -0.00030 2.13209 A24 2.04827 -0.00023 0.00000 0.00001 -0.00005 2.04822 A25 2.10592 -0.00056 0.00000 -0.00033 -0.00063 2.10528 A26 2.13096 0.00027 0.00000 0.00007 0.00021 2.13118 A27 2.04562 0.00031 0.00000 0.00029 0.00044 2.04606 A28 2.33514 0.00431 0.00000 0.01008 0.01008 2.34522 A29 1.88947 0.00102 0.00000 0.03771 0.03771 1.92718 D1 3.12738 0.00080 0.00000 -0.00034 -0.00040 3.12698 D2 -0.01771 0.00053 0.00000 -0.00152 -0.00147 -0.01918 D3 -0.00281 0.00000 0.00000 0.00097 0.00092 -0.00189 D4 3.13529 -0.00027 0.00000 -0.00021 -0.00016 3.13514 D5 0.29354 0.00003 0.00000 -0.02799 -0.02797 0.26558 D6 -2.87926 -0.00056 0.00000 -0.01735 -0.01684 -2.89609 D7 -0.17045 -0.00079 0.00000 0.06377 0.06231 -0.10814 D8 -2.84468 0.00029 0.00000 -0.02685 -0.02693 -2.87161 D9 0.26570 -0.00029 0.00000 -0.01621 -0.01579 0.24991 D10 2.97451 -0.00053 0.00000 0.06491 0.06335 3.03787 D11 -0.06244 -0.00085 0.00000 0.00898 0.00871 -0.05373 D12 3.05692 -0.00051 0.00000 0.01112 0.01056 3.06748 D13 3.07587 -0.00110 0.00000 0.00788 0.00770 3.08357 D14 -0.08795 -0.00076 0.00000 0.01002 0.00955 -0.07840 D15 0.02680 -0.00078 0.00000 0.01073 0.01083 0.03764 D16 -3.13362 -0.00089 0.00000 0.00300 0.00310 -3.13053 D17 -3.08238 -0.00018 0.00000 -0.00030 -0.00067 -3.08305 D18 0.04038 -0.00029 0.00000 -0.00803 -0.00840 0.03197 D19 0.67485 0.00039 0.00000 -0.11779 -0.11752 0.55733 D20 -2.48557 0.00029 0.00000 -0.12553 -0.12526 -2.61083 D21 -0.27225 0.00095 0.00000 0.01186 0.01171 -0.26054 D22 2.88170 0.00096 0.00000 0.00967 0.00977 2.89148 D23 2.83888 0.00040 0.00000 0.02222 0.02250 2.86139 D24 -0.29035 0.00040 0.00000 0.02003 0.02057 -0.26979 D25 -2.45317 0.00027 0.00000 -0.04814 -0.04952 -2.50269 D26 0.70078 0.00028 0.00000 -0.05034 -0.05145 0.64932 D27 -2.11730 -0.00018 0.00000 -0.19971 -0.19954 -2.31684 D28 1.56115 0.00046 0.00000 -0.29814 -0.29921 1.26193 D29 0.19324 0.00039 0.00000 -0.15820 -0.15730 0.03594 D30 -0.10429 0.00117 0.00000 0.00124 0.00126 -0.10303 D31 3.07816 0.00046 0.00000 0.00041 0.00059 3.07876 D32 3.01390 0.00153 0.00000 0.00350 0.00321 3.01710 D33 -0.08683 0.00082 0.00000 0.00267 0.00254 -0.08429 D34 0.08620 -0.00057 0.00000 -0.00051 -0.00056 0.08564 D35 -3.09057 -0.00035 0.00000 -0.00106 -0.00092 -3.09149 D36 -3.06843 -0.00058 0.00000 0.00180 0.00148 -3.06695 D37 0.03799 -0.00036 0.00000 0.00125 0.00112 0.03911 D38 0.11043 -0.00058 0.00000 -0.00638 -0.00612 0.10431 D39 -3.07009 0.00009 0.00000 -0.00560 -0.00549 -3.07557 D40 -2.99764 -0.00080 0.00000 -0.00585 -0.00577 -3.00341 D41 0.10503 -0.00012 0.00000 -0.00507 -0.00514 0.09989 D42 -2.24411 0.00024 0.00000 -0.28619 -0.28619 -2.53030 Item Value Threshold Converged? Maximum Force 0.009213 0.000450 NO RMS Force 0.001447 0.000300 NO Maximum Displacement 0.823372 0.001800 NO RMS Displacement 0.156685 0.001200 NO Predicted change in Energy= 1.218482D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.792692 -0.056553 -0.766080 2 6 0 -0.561625 0.455019 -0.956483 3 6 0 -0.329197 1.833158 -1.469933 4 6 0 -1.292855 2.766806 -1.501547 5 1 0 0.459770 -1.336355 -0.222282 6 6 0 0.635802 -0.349864 -0.650188 7 6 0 1.037185 2.143654 -1.927431 8 6 0 2.083344 1.354906 -1.620780 9 6 0 1.878239 0.097699 -0.906786 10 1 0 1.155064 3.051055 -2.518254 11 1 0 3.101330 1.601938 -1.916200 12 1 0 2.765781 -0.468386 -0.629922 13 16 0 -4.652444 2.135527 -3.136872 14 8 0 -4.264709 1.672085 -1.860667 15 8 0 -5.762185 2.863679 -3.631165 16 1 0 -1.971079 -1.059165 -0.406597 17 1 0 -2.711669 0.487283 -0.967045 18 1 0 -2.295229 2.593119 -1.125077 19 1 0 -1.144016 3.765513 -1.878918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346657 0.000000 3 C 2.491633 1.488933 0.000000 4 C 2.960085 2.485186 1.342138 0.000000 5 H 2.647110 2.188908 3.496415 4.641567 0.000000 6 C 2.448886 1.474953 2.523646 3.762733 1.089612 7 C 3.768003 2.520004 1.474012 2.449241 3.918087 8 C 4.212645 2.871750 2.464109 3.661475 3.440156 9 C 3.676863 2.466391 2.863866 4.187327 2.130049 10 H 4.627807 3.482176 2.187528 2.665858 5.000428 11 H 5.293847 3.956478 3.467150 4.564835 4.298925 12 H 4.579063 3.468566 3.947355 5.262958 2.497444 13 S 4.313241 4.930821 4.643336 3.789411 6.832534 14 O 3.208922 4.001454 3.958140 3.187366 5.835728 15 O 5.700293 6.324665 5.937192 4.951724 8.244603 16 H 1.079946 2.140488 3.491704 4.036950 2.453535 17 H 1.086583 2.150312 2.782166 2.737691 3.733410 18 H 2.720696 2.757767 2.135825 1.084736 4.883219 19 H 4.033283 3.485604 2.136631 1.077950 5.598717 6 7 8 9 10 6 C 0.000000 7 C 2.830210 0.000000 8 C 2.437964 1.345588 0.000000 9 C 1.345290 2.436190 1.460282 0.000000 10 H 3.914786 1.089194 2.131686 3.441238 0.000000 11 H 3.389859 2.134075 1.088390 2.185773 2.500072 12 H 2.133370 3.390328 2.184471 1.088502 4.306584 13 S 6.350300 5.816759 6.948291 7.195543 5.911686 14 O 5.437697 5.323243 6.360498 6.412830 5.630979 15 O 7.755470 7.046458 8.238347 8.570237 7.008710 16 H 2.712614 4.649800 4.872404 4.050404 5.579048 17 H 3.465079 4.209491 4.916532 4.606806 4.891912 18 H 4.180624 3.456990 4.577204 4.867506 3.749023 19 H 4.649071 2.718532 4.036523 4.850972 2.490978 11 12 13 14 15 11 H 0.000000 12 H 2.460354 0.000000 13 S 7.867386 8.251983 0.000000 14 O 7.366583 7.451453 1.412025 0.000000 15 O 9.115645 9.635160 1.416353 2.607104 0.000000 16 H 5.923656 4.778780 4.984995 3.851595 6.337115 17 H 5.994523 5.570405 3.345365 2.148081 4.695790 18 H 5.543570 5.935640 3.132598 2.295267 4.286427 19 H 4.765020 5.896813 4.067968 3.757858 5.021071 16 17 18 19 16 H 0.000000 17 H 1.803906 0.000000 18 H 3.736371 2.152427 0.000000 19 H 5.111681 3.746444 1.807782 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 0.537486 -1.778527 0.200134 2 6 0 1.504907 -0.844785 0.124596 3 6 0 1.245728 0.606692 0.331874 4 6 0 0.117633 1.068379 0.893639 5 1 0 3.090237 -2.303251 -0.263892 6 6 0 2.896680 -1.235201 -0.168706 7 6 0 2.311849 1.532821 -0.090480 8 6 0 3.559317 1.103547 -0.355349 9 6 0 3.871369 -0.322847 -0.334231 10 1 0 2.037341 2.584103 -0.166596 11 1 0 4.362631 1.787307 -0.623216 12 1 0 4.909685 -0.607962 -0.493746 13 16 0 -3.312871 0.078190 -0.375536 14 8 0 -2.482026 -0.719487 0.441301 15 8 0 -4.657734 0.514825 -0.293380 16 1 0 0.713448 -2.831709 0.038491 17 1 0 -0.503321 -1.555215 0.418114 18 1 0 -0.665936 0.416796 1.265271 19 1 0 -0.089883 2.115722 1.041918 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5520098 0.3540463 0.3217725 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 311.8246596328 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 0.016733 -0.001339 0.002986 Ang= 1.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139397246697E-01 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 0.9996 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 0.005081397 0.001088167 -0.001885613 2 6 -0.004201877 -0.001816000 0.001342262 3 6 -0.000445109 -0.002454120 -0.000449847 4 6 0.000184368 0.000273014 0.000644041 5 1 0.000061899 0.000879932 0.002127612 6 6 -0.002648282 0.000069398 -0.000562123 7 6 -0.001272729 0.001514769 -0.000670920 8 6 0.000276602 -0.001226601 0.000746351 9 6 0.002667062 0.000142983 -0.001745394 10 1 0.000336724 0.000744196 0.001191674 11 1 -0.000006287 -0.000093886 0.000138053 12 1 -0.000055951 -0.000330407 -0.000655750 13 16 -0.008750285 0.004270812 -0.000787875 14 8 0.000402393 0.000156311 -0.001567956 15 8 0.006998805 -0.004231433 0.001511442 16 1 0.000281070 0.000807066 0.000535254 17 1 0.000688557 0.000263588 0.000136662 18 1 0.000214811 -0.000085289 -0.000437635 19 1 0.000186832 0.000027500 0.000389763 ------------------------------------------------------------------- Cartesian Forces: Max 0.008750285 RMS 0.002141890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008186576 RMS 0.001327545 Search for a saddle point. Step number 53 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00029 0.00154 0.00617 0.00745 0.00935 Eigenvalues --- 0.01291 0.01707 0.01916 0.02216 0.02422 Eigenvalues --- 0.02594 0.02720 0.03152 0.03815 0.04621 Eigenvalues --- 0.06556 0.08164 0.08749 0.09895 0.10501 Eigenvalues --- 0.10702 0.10921 0.10976 0.11305 0.11463 Eigenvalues --- 0.11714 0.13446 0.15081 0.15609 0.18570 Eigenvalues --- 0.20934 0.25374 0.26298 0.26454 0.26554 Eigenvalues --- 0.27342 0.27521 0.27734 0.28100 0.28257 Eigenvalues --- 0.40671 0.41820 0.42956 0.45542 0.53593 Eigenvalues --- 0.61483 0.63122 0.66348 0.69695 0.72861 Eigenvalues --- 1.67749 Eigenvectors required to have negative eigenvalues: D28 D42 R8 D27 D29 1 -0.49881 -0.48812 0.42116 -0.34055 -0.27917 D20 D19 A12 D7 D10 1 -0.19138 -0.18660 0.12669 0.11362 0.11359 RFO step: Lambda0=4.262890396D-04 Lambda=-2.84774094D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.295 Iteration 1 RMS(Cart)= 0.11146646 RMS(Int)= 0.01310088 Iteration 2 RMS(Cart)= 0.01841522 RMS(Int)= 0.00056126 Iteration 3 RMS(Cart)= 0.00062204 RMS(Int)= 0.00032797 Iteration 4 RMS(Cart)= 0.00000130 RMS(Int)= 0.00032796 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54481 -0.00652 0.00000 -0.00716 -0.00716 2.53765 R2 2.04080 -0.00062 0.00000 -0.00099 -0.00099 2.03981 R3 2.05334 -0.00048 0.00000 -0.00025 -0.00025 2.05310 R4 2.81368 -0.00092 0.00000 0.00067 0.00081 2.81449 R5 2.78726 -0.00077 0.00000 -0.00020 -0.00025 2.78701 R6 2.53627 -0.00029 0.00000 0.00004 0.00004 2.53631 R7 2.78548 0.00010 0.00000 -0.00026 -0.00013 2.78535 R8 7.47980 0.00142 0.00000 0.28303 0.28303 7.76283 R9 2.04985 -0.00034 0.00000 -0.00217 -0.00217 2.04768 R10 2.03703 -0.00009 0.00000 -0.00078 -0.00078 2.03625 R11 2.05907 0.00003 0.00000 0.00016 0.00016 2.05923 R12 2.54223 0.00195 0.00000 0.00139 0.00122 2.54345 R13 2.54279 0.00133 0.00000 0.00087 0.00090 2.54370 R14 2.05828 0.00001 0.00000 0.00006 0.00006 2.05833 R15 2.75953 -0.00077 0.00000 -0.00110 -0.00122 2.75832 R16 2.05676 -0.00006 0.00000 0.00017 0.00017 2.05693 R17 2.05697 -0.00004 0.00000 -0.00041 -0.00041 2.05656 R18 2.66834 -0.00016 0.00000 -0.00436 -0.00436 2.66398 R19 2.67652 -0.00819 0.00000 -0.01642 -0.01642 2.66010 A1 2.15406 0.00013 0.00000 0.00071 0.00071 2.15476 A2 2.16141 -0.00061 0.00000 -0.00138 -0.00139 2.16003 A3 1.96766 0.00049 0.00000 0.00072 0.00072 1.96837 A4 2.14489 -0.00028 0.00000 -0.00033 -0.00044 2.14445 A5 2.10075 -0.00010 0.00000 -0.00015 -0.00026 2.10049 A6 2.03753 0.00038 0.00000 0.00049 0.00071 2.03824 A7 2.14114 0.00064 0.00000 -0.00095 -0.00158 2.13956 A8 2.03388 0.00011 0.00000 -0.00079 -0.00140 2.03248 A9 1.41129 0.00074 0.00000 -0.02285 -0.02343 1.38786 A10 2.10799 -0.00076 0.00000 0.00189 0.00310 2.11109 A11 0.81219 0.00027 0.00000 -0.00413 -0.00196 0.81023 A12 2.68968 -0.00083 0.00000 0.05064 0.05067 2.74036 A13 2.14590 0.00003 0.00000 -0.00279 -0.00280 2.14311 A14 2.15749 -0.00011 0.00000 -0.00100 -0.00100 2.15649 A15 1.97952 0.00008 0.00000 0.00388 0.00388 1.98340 A16 2.03136 -0.00014 0.00000 -0.00021 -0.00015 2.03121 A17 2.12776 0.00022 0.00000 0.00094 0.00082 2.12858 A18 2.12388 -0.00008 0.00000 -0.00066 -0.00061 2.12327 A19 2.12527 -0.00007 0.00000 0.00141 0.00163 2.12690 A20 2.03105 0.00015 0.00000 -0.00012 -0.00023 2.03082 A21 2.12682 -0.00008 0.00000 -0.00126 -0.00137 2.12545 A22 2.10236 0.00017 0.00000 0.00184 0.00183 2.10419 A23 2.13209 0.00004 0.00000 -0.00122 -0.00122 2.13087 A24 2.04822 -0.00021 0.00000 -0.00046 -0.00046 2.04776 A25 2.10528 -0.00060 0.00000 -0.00094 -0.00118 2.10411 A26 2.13118 0.00029 0.00000 0.00029 0.00038 2.13156 A27 2.04606 0.00033 0.00000 0.00104 0.00113 2.04719 A28 2.34522 0.00392 0.00000 0.03698 0.03698 2.38220 A29 1.92718 0.00164 0.00000 0.05385 0.05385 1.98103 D1 3.12698 0.00078 0.00000 0.00855 0.00854 3.13552 D2 -0.01918 0.00054 0.00000 0.01152 0.01154 -0.00764 D3 -0.00189 -0.00007 0.00000 0.00399 0.00397 0.00208 D4 3.13514 -0.00030 0.00000 0.00695 0.00697 -3.14107 D5 0.26558 0.00012 0.00000 -0.00036 -0.00045 0.26513 D6 -2.89609 -0.00048 0.00000 0.00848 0.00868 -2.88742 D7 -0.10814 -0.00082 0.00000 0.05708 0.05659 -0.05154 D8 -2.87161 0.00034 0.00000 -0.00322 -0.00335 -2.87496 D9 0.24991 -0.00026 0.00000 0.00562 0.00578 0.25569 D10 3.03787 -0.00060 0.00000 0.05422 0.05370 3.09156 D11 -0.05373 -0.00083 0.00000 -0.03619 -0.03631 -0.09003 D12 3.06748 -0.00054 0.00000 -0.03232 -0.03256 3.03493 D13 3.08357 -0.00105 0.00000 -0.03340 -0.03349 3.05009 D14 -0.07840 -0.00076 0.00000 -0.02954 -0.02974 -0.10814 D15 0.03764 -0.00084 0.00000 -0.01087 -0.01089 0.02674 D16 -3.13053 -0.00087 0.00000 -0.00618 -0.00621 -3.13674 D17 -3.08305 -0.00023 0.00000 -0.02004 -0.02037 -3.10341 D18 0.03197 -0.00026 0.00000 -0.01536 -0.01568 0.01629 D19 0.55733 0.00045 0.00000 -0.09454 -0.09419 0.46314 D20 -2.61083 0.00042 0.00000 -0.08985 -0.08950 -2.70034 D21 -0.26054 0.00095 0.00000 0.01675 0.01667 -0.24387 D22 2.89148 0.00098 0.00000 0.01362 0.01364 2.90512 D23 2.86139 0.00038 0.00000 0.02538 0.02558 2.88696 D24 -0.26979 0.00041 0.00000 0.02225 0.02255 -0.24724 D25 -2.50269 0.00010 0.00000 -0.02227 -0.02287 -2.52556 D26 0.64932 0.00013 0.00000 -0.02540 -0.02590 0.62343 D27 -2.31684 -0.00022 0.00000 -0.17323 -0.17324 -2.49008 D28 1.26193 0.00059 0.00000 -0.23957 -0.23981 1.02212 D29 0.03594 0.00064 0.00000 -0.14611 -0.14585 -0.10991 D30 -0.10303 0.00117 0.00000 0.03117 0.03116 -0.07187 D31 3.07876 0.00048 0.00000 0.01924 0.01931 3.09806 D32 3.01710 0.00147 0.00000 0.03524 0.03511 3.05221 D33 -0.08429 0.00078 0.00000 0.02332 0.02326 -0.06103 D34 0.08564 -0.00063 0.00000 -0.01662 -0.01663 0.06901 D35 -3.09149 -0.00037 0.00000 -0.01115 -0.01109 -3.10258 D36 -3.06695 -0.00067 0.00000 -0.01331 -0.01343 -3.08038 D37 0.03911 -0.00040 0.00000 -0.00784 -0.00789 0.03122 D38 0.10431 -0.00054 0.00000 -0.00758 -0.00748 0.09682 D39 -3.07557 0.00012 0.00000 0.00376 0.00379 -3.07178 D40 -3.00341 -0.00080 0.00000 -0.01278 -0.01275 -3.01616 D41 0.09989 -0.00014 0.00000 -0.00144 -0.00147 0.09842 D42 -2.53030 0.00009 0.00000 -0.26183 -0.26183 -2.79213 Item Value Threshold Converged? Maximum Force 0.008187 0.000450 NO RMS Force 0.001328 0.000300 NO Maximum Displacement 0.614406 0.001800 NO RMS Displacement 0.122408 0.001200 NO Predicted change in Energy=-5.811819D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.767830 -0.055731 -0.861496 2 6 0 -0.533250 0.456700 -0.990012 3 6 0 -0.278073 1.831388 -1.503156 4 6 0 -1.243189 2.759609 -1.594510 5 1 0 0.451642 -1.312692 -0.159402 6 6 0 0.648157 -0.343032 -0.616103 7 6 0 1.108096 2.137305 -1.899972 8 6 0 2.137716 1.341287 -1.556266 9 6 0 1.902261 0.089601 -0.843255 10 1 0 1.255278 3.046904 -2.480812 11 1 0 3.166789 1.582088 -1.816673 12 1 0 2.776123 -0.479913 -0.532800 13 16 0 -4.853761 2.284502 -3.032601 14 8 0 -4.364370 1.640293 -1.878136 15 8 0 -6.087314 2.807182 -3.464661 16 1 0 -1.963437 -1.052350 -0.495931 17 1 0 -2.675116 0.483081 -1.120125 18 1 0 -2.263824 2.577996 -1.279104 19 1 0 -1.077083 3.756902 -1.967212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342867 0.000000 3 C 2.488438 1.489362 0.000000 4 C 2.956129 2.484517 1.342159 0.000000 5 H 2.645551 2.188760 3.496197 4.638494 0.000000 6 C 2.445353 1.474822 2.524453 3.763090 1.089695 7 C 3.762817 2.519222 1.473945 2.451348 3.919566 8 C 4.205670 2.870052 2.465574 3.666554 3.440594 9 C 3.673013 2.467390 2.867603 4.193708 2.130347 10 H 4.624685 3.482883 2.187340 2.666535 5.004084 11 H 5.286329 3.954763 3.468071 4.569881 4.300967 12 H 4.575530 3.469616 3.951179 5.270351 2.497230 13 S 4.439973 5.116625 4.845765 3.915363 7.024413 14 O 3.263751 4.106962 4.107913 3.327925 5.904924 15 O 5.799197 6.518918 6.208620 5.192811 8.405715 16 H 1.079420 2.137003 3.488681 4.031956 2.452271 17 H 1.086451 2.145977 2.776772 2.730941 3.731542 18 H 2.712366 2.752882 2.133268 1.083586 4.874930 19 H 4.029381 3.484538 2.135737 1.077539 5.595173 6 7 8 9 10 6 C 0.000000 7 C 2.830536 0.000000 8 C 2.437135 1.346067 0.000000 9 C 1.345937 2.437303 1.459638 0.000000 10 H 3.916299 1.089223 2.131340 3.441776 0.000000 11 H 3.389832 2.133875 1.088479 2.184969 2.498128 12 H 2.133991 3.391358 2.184449 1.088284 4.306525 13 S 6.558544 6.070276 7.207633 7.433348 6.181108 14 O 5.536400 5.495033 6.516911 6.538065 5.824279 15 O 7.962707 7.393978 8.569828 8.836874 7.412091 16 H 2.708873 4.645379 4.865518 4.045777 5.577075 17 H 3.461307 4.202061 4.908166 4.602594 4.885966 18 H 4.177512 3.456809 4.580374 4.872201 3.748074 19 H 4.648806 2.720776 4.042153 4.856837 2.491544 11 12 13 14 15 11 H 0.000000 12 H 2.460244 0.000000 13 S 8.142548 8.491533 0.000000 14 O 7.531635 7.569137 1.409716 0.000000 15 O 9.479196 9.897541 1.407666 2.616722 0.000000 16 H 5.916404 4.774146 5.091488 3.863327 6.380886 17 H 5.985052 5.566715 3.413089 2.183414 4.747777 18 H 5.547285 5.942124 3.141443 2.377061 4.410019 19 H 4.771051 5.903841 4.191219 3.910783 5.314766 16 17 18 19 16 H 0.000000 17 H 1.803789 0.000000 18 H 3.725991 2.140819 0.000000 19 H 5.106779 3.740210 1.808774 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 0.551276 -1.719274 0.133458 2 6 0 1.552160 -0.824527 0.102634 3 6 0 1.332434 0.639862 0.262266 4 6 0 0.186469 1.151214 0.738368 5 1 0 3.108610 -2.347014 -0.121347 6 6 0 2.944263 -1.270137 -0.093784 7 6 0 2.453584 1.517430 -0.119061 8 6 0 3.694852 1.037393 -0.320833 9 6 0 3.956394 -0.396907 -0.250656 10 1 0 2.224710 2.577360 -0.221885 11 1 0 4.532906 1.686662 -0.567616 12 1 0 4.989785 -0.721508 -0.356009 13 16 0 -3.457149 0.144464 -0.281717 14 8 0 -2.544848 -0.713249 0.365844 15 8 0 -4.847967 0.360388 -0.258796 16 1 0 0.698954 -2.781787 0.013433 17 1 0 -0.492580 -1.452898 0.274111 18 1 0 -0.643235 0.532816 1.059826 19 1 0 0.009154 2.207509 0.856221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7165049 0.3319398 0.3022166 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 309.8586765790 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.010954 -0.001185 0.002804 Ang= 1.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.144599200293E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 0.9996 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 0.000855091 -0.000045287 -0.001013566 2 6 -0.000065332 0.000108231 0.000881032 3 6 0.000025537 -0.002909891 -0.000929272 4 6 0.000214390 0.000053375 0.000555200 5 1 -0.000016207 0.000657857 0.001408217 6 6 -0.001362202 0.000150472 -0.000441146 7 6 -0.000921146 0.001380886 -0.000374891 8 6 0.000123565 -0.000761956 0.000112241 9 6 0.001457701 0.000077587 -0.000887997 10 1 0.000231955 0.000659450 0.001069757 11 1 0.000005259 -0.000031524 0.000154188 12 1 -0.000020828 -0.000283718 -0.000511868 13 16 -0.003006781 -0.000087090 0.000789988 14 8 0.000652710 0.000771486 -0.001083438 15 8 0.001811017 -0.000431455 -0.000209824 16 1 -0.000050176 0.000292814 0.000406510 17 1 0.000097870 0.000160170 0.000141237 18 1 -0.000047265 0.000125663 -0.000215924 19 1 0.000014840 0.000112931 0.000149556 ------------------------------------------------------------------- Cartesian Forces: Max 0.003006781 RMS 0.000847505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002188544 RMS 0.000534911 Search for a saddle point. Step number 54 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00099 0.00176 0.00644 0.00793 0.00941 Eigenvalues --- 0.01289 0.01675 0.01914 0.02216 0.02412 Eigenvalues --- 0.02587 0.02711 0.03138 0.03810 0.04593 Eigenvalues --- 0.06558 0.08074 0.08735 0.09854 0.10501 Eigenvalues --- 0.10688 0.10905 0.10976 0.11281 0.11420 Eigenvalues --- 0.11474 0.13305 0.15092 0.15601 0.18572 Eigenvalues --- 0.20859 0.25357 0.26297 0.26454 0.26554 Eigenvalues --- 0.27336 0.27519 0.27731 0.28103 0.28244 Eigenvalues --- 0.40659 0.41815 0.42969 0.45504 0.53602 Eigenvalues --- 0.61433 0.63145 0.66321 0.69693 0.72860 Eigenvalues --- 1.67375 Eigenvectors required to have negative eigenvalues: D28 D42 D27 R8 D29 1 0.53644 0.46856 0.33336 -0.32562 0.22882 D20 D19 A12 D25 D26 1 0.21985 0.20888 -0.16352 0.12509 0.12405 RFO step: Lambda0=3.748707764D-04 Lambda=-9.94186724D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.945 Iteration 1 RMS(Cart)= 0.10173990 RMS(Int)= 0.01193872 Iteration 2 RMS(Cart)= 0.01572104 RMS(Int)= 0.00091250 Iteration 3 RMS(Cart)= 0.00046451 RMS(Int)= 0.00084513 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00084513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53765 -0.00103 0.00000 -0.00129 -0.00129 2.53636 R2 2.03981 -0.00012 0.00000 -0.00014 -0.00014 2.03967 R3 2.05310 -0.00004 0.00000 0.00015 0.00015 2.05325 R4 2.81449 -0.00091 0.00000 -0.00095 -0.00062 2.81387 R5 2.78701 -0.00049 0.00000 -0.00106 -0.00110 2.78591 R6 2.53631 0.00004 0.00000 0.00072 0.00072 2.53703 R7 2.78535 -0.00009 0.00000 -0.00023 0.00003 2.78538 R8 7.76283 0.00057 0.00000 0.28117 0.28117 8.04400 R9 2.04768 -0.00004 0.00000 -0.00119 -0.00119 2.04649 R10 2.03625 0.00006 0.00000 0.00021 0.00021 2.03647 R11 2.05923 0.00001 0.00000 0.00038 0.00038 2.05960 R12 2.54345 0.00111 0.00000 0.00105 0.00074 2.54420 R13 2.54370 0.00072 0.00000 0.00117 0.00117 2.54487 R14 2.05833 0.00001 0.00000 0.00031 0.00031 2.05864 R15 2.75832 -0.00034 0.00000 -0.00154 -0.00182 2.75649 R16 2.05693 -0.00004 0.00000 0.00020 0.00020 2.05712 R17 2.05656 -0.00001 0.00000 -0.00011 -0.00011 2.05644 R18 2.66398 -0.00030 0.00000 -0.00398 -0.00398 2.65999 R19 2.66010 -0.00168 0.00000 -0.00809 -0.00809 2.65202 A1 2.15476 0.00017 0.00000 0.00093 0.00093 2.15569 A2 2.16003 -0.00023 0.00000 0.00109 0.00109 2.16112 A3 1.96837 0.00006 0.00000 -0.00202 -0.00202 1.96635 A4 2.14445 -0.00042 0.00000 -0.00286 -0.00306 2.14139 A5 2.10049 0.00037 0.00000 0.00087 0.00065 2.10114 A6 2.03824 0.00005 0.00000 0.00201 0.00234 2.04058 A7 2.13956 0.00021 0.00000 -0.00418 -0.00524 2.13432 A8 2.03248 0.00046 0.00000 0.00572 0.00363 2.03611 A9 1.38786 0.00018 0.00000 -0.03272 -0.03462 1.35324 A10 2.11109 -0.00068 0.00000 -0.00144 0.00167 2.11276 A11 0.81023 0.00027 0.00000 -0.00193 0.00319 0.81341 A12 2.74036 -0.00057 0.00000 0.06775 0.06809 2.80845 A13 2.14311 0.00023 0.00000 0.00188 0.00187 2.14498 A14 2.15649 -0.00008 0.00000 -0.00122 -0.00123 2.15526 A15 1.98340 -0.00015 0.00000 -0.00052 -0.00053 1.98287 A16 2.03121 -0.00009 0.00000 -0.00101 -0.00079 2.03042 A17 2.12858 0.00011 0.00000 0.00210 0.00166 2.13024 A18 2.12327 -0.00002 0.00000 -0.00101 -0.00080 2.12247 A19 2.12690 -0.00021 0.00000 0.00292 0.00306 2.12995 A20 2.03082 0.00018 0.00000 -0.00068 -0.00075 2.03007 A21 2.12545 0.00003 0.00000 -0.00225 -0.00233 2.12312 A22 2.10419 0.00002 0.00000 0.00276 0.00232 2.10651 A23 2.13087 0.00008 0.00000 -0.00108 -0.00096 2.12991 A24 2.04776 -0.00009 0.00000 -0.00114 -0.00102 2.04674 A25 2.10411 -0.00027 0.00000 0.00069 -0.00007 2.10403 A26 2.13156 0.00012 0.00000 -0.00059 -0.00030 2.13125 A27 2.04719 0.00016 0.00000 0.00041 0.00069 2.04788 A28 2.38220 0.00219 0.00000 0.03234 0.03234 2.41454 A29 1.98103 0.00168 0.00000 0.03929 0.03929 2.02032 D1 3.13552 0.00046 0.00000 0.00444 0.00440 3.13991 D2 -0.00764 0.00037 0.00000 0.01989 0.01993 0.01229 D3 0.00208 -0.00011 0.00000 0.00537 0.00533 0.00741 D4 -3.14107 -0.00020 0.00000 0.02082 0.02086 -3.12021 D5 0.26513 0.00014 0.00000 -0.03942 -0.03973 0.22539 D6 -2.88742 -0.00034 0.00000 -0.02944 -0.02884 -2.91626 D7 -0.05154 -0.00055 0.00000 0.04100 0.03961 -0.01193 D8 -2.87496 0.00023 0.00000 -0.05435 -0.05476 -2.92971 D9 0.25569 -0.00025 0.00000 -0.04437 -0.04387 0.21182 D10 3.09156 -0.00045 0.00000 0.02607 0.02459 3.11615 D11 -0.09003 -0.00057 0.00000 -0.04239 -0.04274 -0.13278 D12 3.03493 -0.00040 0.00000 -0.03642 -0.03710 2.99782 D13 3.05009 -0.00066 0.00000 -0.02787 -0.02809 3.02200 D14 -0.10814 -0.00049 0.00000 -0.02189 -0.02244 -0.13058 D15 0.02674 -0.00055 0.00000 -0.00004 -0.00022 0.02652 D16 -3.13674 -0.00056 0.00000 0.00831 0.00813 -3.12861 D17 -3.10341 -0.00006 0.00000 -0.01050 -0.01159 -3.11500 D18 0.01629 -0.00006 0.00000 -0.00215 -0.00324 0.01305 D19 0.46314 0.00032 0.00000 -0.11646 -0.11519 0.34795 D20 -2.70034 0.00032 0.00000 -0.10811 -0.10684 -2.80718 D21 -0.24387 0.00078 0.00000 0.07553 0.07522 -0.16865 D22 2.90512 0.00085 0.00000 0.07760 0.07756 2.98267 D23 2.88696 0.00031 0.00000 0.08532 0.08591 2.97288 D24 -0.24724 0.00038 0.00000 0.08738 0.08825 -0.15899 D25 -2.52556 0.00000 0.00000 -0.00525 -0.00677 -2.53232 D26 0.62343 0.00008 0.00000 -0.00319 -0.00443 0.61900 D27 -2.49008 -0.00024 0.00000 -0.15803 -0.15826 -2.64834 D28 1.02212 0.00042 0.00000 -0.25163 -0.25181 0.77030 D29 -0.10991 0.00064 0.00000 -0.09478 -0.09436 -0.20428 D30 -0.07187 0.00083 0.00000 0.06166 0.06163 -0.01024 D31 3.09806 0.00037 0.00000 0.03974 0.03993 3.13799 D32 3.05221 0.00101 0.00000 0.06795 0.06757 3.11978 D33 -0.06103 0.00055 0.00000 0.04603 0.04587 -0.01517 D34 0.06901 -0.00056 0.00000 -0.03951 -0.03949 0.02952 D35 -3.10258 -0.00026 0.00000 -0.01734 -0.01716 -3.11975 D36 -3.08038 -0.00064 0.00000 -0.04167 -0.04195 -3.12232 D37 0.03122 -0.00034 0.00000 -0.01951 -0.01962 0.01160 D38 0.09682 -0.00035 0.00000 -0.03147 -0.03118 0.06565 D39 -3.07178 0.00009 0.00000 -0.01059 -0.01050 -3.08228 D40 -3.01616 -0.00064 0.00000 -0.05260 -0.05247 -3.06863 D41 0.09842 -0.00020 0.00000 -0.03173 -0.03179 0.06663 D42 -2.79213 -0.00006 0.00000 -0.25275 -0.25275 -3.04489 Item Value Threshold Converged? Maximum Force 0.002189 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.445465 0.001800 NO RMS Displacement 0.112333 0.001200 NO Predicted change in Energy=-3.056308D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.753904 -0.026224 -0.927146 2 6 0 -0.511023 0.473280 -1.011992 3 6 0 -0.227325 1.840731 -1.528538 4 6 0 -1.194069 2.755324 -1.705574 5 1 0 0.426369 -1.290945 -0.120021 6 6 0 0.648875 -0.339594 -0.603022 7 6 0 1.179293 2.150994 -1.841149 8 6 0 2.186436 1.326171 -1.496342 9 6 0 1.915281 0.060657 -0.823526 10 1 0 1.362668 3.091292 -2.359778 11 1 0 3.226933 1.564791 -1.709503 12 1 0 2.772179 -0.537074 -0.519101 13 16 0 -5.041702 2.368641 -2.889127 14 8 0 -4.463011 1.590464 -1.868873 15 8 0 -6.323044 2.708899 -3.349433 16 1 0 -1.974496 -1.015618 -0.556436 17 1 0 -2.645487 0.515601 -1.230549 18 1 0 -2.232776 2.567717 -1.463318 19 1 0 -1.012379 3.746011 -2.088799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342183 0.000000 3 C 2.485485 1.489035 0.000000 4 C 2.942171 2.480994 1.342541 0.000000 5 H 2.646613 2.187878 3.495516 4.638113 0.000000 6 C 2.444709 1.474241 2.525495 3.767039 1.089894 7 C 3.765544 2.521784 1.473962 2.452844 3.921240 8 C 4.204668 2.870245 2.468208 3.676149 3.441132 9 C 3.671675 2.468346 2.873406 4.208003 2.130401 10 H 4.635122 3.490162 2.186994 2.660406 5.009708 11 H 5.286979 3.956038 3.469985 4.578498 4.304049 12 H 4.573061 3.470327 3.958528 5.289491 2.496079 13 S 4.516013 5.257669 5.030718 4.044083 7.138650 14 O 3.292384 4.195301 4.256700 3.474125 5.938606 15 O 5.850249 6.651406 6.420838 5.386169 8.484246 16 H 1.079346 2.136844 3.486591 4.018655 2.455690 17 H 1.086531 2.146042 2.773495 2.710834 3.732718 18 H 2.691715 2.748598 2.134149 1.082957 4.874912 19 H 4.016099 3.481614 2.135485 1.077652 5.596160 6 7 8 9 10 6 C 0.000000 7 C 2.831489 0.000000 8 C 2.436573 1.346685 0.000000 9 C 1.346331 2.438594 1.458674 0.000000 10 H 3.920035 1.089387 2.130673 3.442412 0.000000 11 H 3.390776 2.133962 1.088583 2.183530 2.495706 12 H 2.134118 3.392757 2.183982 1.088224 4.305793 13 S 6.703991 6.312402 7.434553 7.615321 6.466714 14 O 5.608822 5.670146 6.665116 6.641963 6.035894 15 O 8.089731 7.672760 8.818000 9.014621 7.758596 16 H 2.709475 4.650194 4.866287 4.044758 5.590654 17 H 3.460921 4.204317 4.906643 4.601440 4.896391 18 H 4.182879 3.458125 4.590420 4.888871 3.742324 19 H 4.653974 2.721918 4.054510 4.873802 2.478495 11 12 13 14 15 11 H 0.000000 12 H 2.457986 0.000000 13 S 8.390949 8.667003 0.000000 14 O 7.691639 7.661349 1.407608 0.000000 15 O 9.757070 10.063309 1.403386 2.627294 0.000000 16 H 5.919708 4.770882 5.128588 3.834953 6.370458 17 H 5.984607 5.564655 3.453474 2.205942 4.777514 18 H 5.556518 5.964968 3.156364 2.468491 4.506402 19 H 4.782610 5.927196 4.332796 4.074507 5.555894 16 17 18 19 16 H 0.000000 17 H 1.802579 0.000000 18 H 3.705325 2.106108 0.000000 19 H 5.093812 3.720105 1.808029 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 0.542026 -1.648262 0.100358 2 6 0 1.581180 -0.798800 0.095118 3 6 0 1.414501 0.676573 0.207889 4 6 0 0.252653 1.241135 0.573665 5 1 0 3.080617 -2.388680 -0.008695 6 6 0 2.958432 -1.306204 -0.043100 7 6 0 2.595788 1.501318 -0.103434 8 6 0 3.816078 0.961537 -0.285341 9 6 0 4.009379 -0.482593 -0.215673 10 1 0 2.430554 2.576065 -0.169618 11 1 0 4.692212 1.572455 -0.495532 12 1 0 5.026774 -0.855918 -0.314511 13 16 0 -3.576781 0.182281 -0.180570 14 8 0 -2.607723 -0.712936 0.310221 15 8 0 -4.974159 0.262352 -0.282628 16 1 0 0.647428 -2.719282 0.017941 17 1 0 -0.495204 -1.334520 0.179547 18 1 0 -0.626283 0.663654 0.832088 19 1 0 0.107222 2.306178 0.650275 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8325567 0.3158348 0.2879575 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 308.2796295777 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.010881 -0.000603 0.003823 Ang= 1.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.147682002458E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9996 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 -0.000175312 -0.000660592 -0.000591647 2 6 0.000936777 0.000560245 0.000491652 3 6 0.000199831 -0.002740477 -0.000870025 4 6 0.000343878 0.000613766 0.000159797 5 1 -0.000011405 0.000147069 0.000263040 6 6 -0.000854147 0.000014347 0.000082209 7 6 -0.000849012 0.000978971 0.000009801 8 6 -0.000011681 -0.000078006 -0.000189546 9 6 0.000468134 0.000167266 -0.000040917 10 1 0.000094471 0.000234901 0.000447532 11 1 -0.000011970 0.000013949 -0.000039555 12 1 -0.000015620 -0.000091607 -0.000155317 13 16 0.000052295 -0.000848571 0.000776941 14 8 0.000556075 0.000917266 -0.000713323 15 8 -0.000656314 0.000250157 -0.000436060 16 1 -0.000044510 0.000085178 0.000236730 17 1 -0.000049112 0.000188860 0.000459791 18 1 0.000054321 0.000088706 -0.000123113 19 1 -0.000026699 0.000158571 0.000232009 ------------------------------------------------------------------- Cartesian Forces: Max 0.002740477 RMS 0.000566064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001739727 RMS 0.000342077 Search for a saddle point. Step number 55 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00031 0.00186 0.00612 0.00789 0.00927 Eigenvalues --- 0.01282 0.01618 0.01913 0.02213 0.02391 Eigenvalues --- 0.02569 0.02700 0.03116 0.03787 0.04531 Eigenvalues --- 0.06543 0.07972 0.08725 0.09771 0.10500 Eigenvalues --- 0.10603 0.10835 0.10970 0.11056 0.11330 Eigenvalues --- 0.11463 0.13126 0.15102 0.15622 0.18579 Eigenvalues --- 0.20765 0.25325 0.26300 0.26454 0.26554 Eigenvalues --- 0.27323 0.27517 0.27729 0.28107 0.28233 Eigenvalues --- 0.40655 0.41803 0.42991 0.45493 0.53603 Eigenvalues --- 0.61387 0.63212 0.66280 0.69703 0.72860 Eigenvalues --- 1.66912 Eigenvectors required to have negative eigenvalues: D28 D42 R8 D27 D29 1 -0.52992 -0.47803 0.34013 -0.33870 -0.22664 D20 D19 A12 D26 D25 1 -0.21484 -0.20983 0.15685 -0.13780 -0.13649 RFO step: Lambda0=2.598718170D-04 Lambda=-1.38017578D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.965 Iteration 1 RMS(Cart)= 0.12465324 RMS(Int)= 0.02018092 Iteration 2 RMS(Cart)= 0.02338641 RMS(Int)= 0.00221715 Iteration 3 RMS(Cart)= 0.00220928 RMS(Int)= 0.00171731 Iteration 4 RMS(Cart)= 0.00001467 RMS(Int)= 0.00171727 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00171727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53636 0.00040 0.00000 0.00295 0.00295 2.53931 R2 2.03967 0.00001 0.00000 0.00087 0.00087 2.04053 R3 2.05325 0.00001 0.00000 -0.00008 -0.00008 2.05317 R4 2.81387 -0.00018 0.00000 -0.00142 -0.00073 2.81314 R5 2.78591 -0.00044 0.00000 -0.00107 -0.00117 2.78474 R6 2.53703 0.00028 0.00000 0.00129 0.00129 2.53833 R7 2.78538 -0.00056 0.00000 -0.00004 0.00058 2.78597 R8 8.04400 0.00006 0.00000 0.26818 0.26818 8.31217 R9 2.04649 -0.00010 0.00000 -0.00179 -0.00179 2.04471 R10 2.03647 0.00006 0.00000 0.00003 0.00003 2.03649 R11 2.05960 -0.00001 0.00000 0.00019 0.00019 2.05979 R12 2.54420 0.00048 0.00000 0.00024 -0.00045 2.54374 R13 2.54487 -0.00002 0.00000 -0.00009 -0.00007 2.54480 R14 2.05864 0.00001 0.00000 0.00041 0.00041 2.05905 R15 2.75649 0.00003 0.00000 -0.00058 -0.00121 2.75529 R16 2.05712 0.00000 0.00000 0.00005 0.00005 2.05718 R17 2.05644 -0.00001 0.00000 0.00001 0.00001 2.05646 R18 2.65999 -0.00033 0.00000 -0.00119 -0.00119 2.65881 R19 2.65202 0.00080 0.00000 0.00374 0.00374 2.65576 A1 2.15569 0.00003 0.00000 -0.00043 -0.00043 2.15525 A2 2.16112 -0.00001 0.00000 0.00486 0.00486 2.16598 A3 1.96635 -0.00001 0.00000 -0.00440 -0.00440 1.96194 A4 2.14139 0.00034 0.00000 0.00221 0.00145 2.14284 A5 2.10114 -0.00030 0.00000 -0.00455 -0.00534 2.09579 A6 2.04058 -0.00004 0.00000 0.00227 0.00381 2.04439 A7 2.13432 0.00070 0.00000 0.00405 0.00224 2.13655 A8 2.03611 0.00031 0.00000 0.00101 -0.00205 2.03406 A9 1.35324 0.00031 0.00000 -0.05163 -0.05604 1.29720 A10 2.11276 -0.00101 0.00000 -0.00506 -0.00023 2.11253 A11 0.81341 0.00054 0.00000 0.02833 0.03711 0.85052 A12 2.80845 -0.00068 0.00000 0.09343 0.09570 2.90415 A13 2.14498 0.00009 0.00000 0.00003 0.00003 2.14501 A14 2.15526 0.00003 0.00000 0.00037 0.00037 2.15563 A15 1.98287 -0.00013 0.00000 -0.00038 -0.00038 1.98250 A16 2.03042 0.00002 0.00000 -0.00009 -0.00004 2.03038 A17 2.13024 -0.00008 0.00000 0.00087 0.00078 2.13102 A18 2.12247 0.00006 0.00000 -0.00077 -0.00074 2.12174 A19 2.12995 -0.00005 0.00000 0.00220 0.00356 2.13351 A20 2.03007 0.00007 0.00000 -0.00067 -0.00135 2.02872 A21 2.12312 -0.00003 0.00000 -0.00152 -0.00221 2.12091 A22 2.10651 -0.00006 0.00000 -0.00029 -0.00014 2.10637 A23 2.12991 0.00000 0.00000 -0.00062 -0.00070 2.12922 A24 2.04674 0.00006 0.00000 0.00094 0.00086 2.04760 A25 2.10403 -0.00006 0.00000 -0.00001 -0.00064 2.10339 A26 2.13125 0.00001 0.00000 -0.00022 0.00009 2.13134 A27 2.04788 0.00005 0.00000 0.00025 0.00056 2.04845 A28 2.41454 0.00050 0.00000 0.01186 0.01186 2.42640 A29 2.02032 0.00174 0.00000 0.04551 0.04551 2.06582 D1 3.13991 0.00026 0.00000 -0.00935 -0.00939 3.13052 D2 0.01229 0.00017 0.00000 -0.00351 -0.00346 0.00883 D3 0.00741 -0.00038 0.00000 -0.01247 -0.01252 -0.00511 D4 -3.12021 -0.00047 0.00000 -0.00663 -0.00658 -3.12679 D5 0.22539 0.00010 0.00000 -0.03419 -0.03557 0.18983 D6 -2.91626 -0.00020 0.00000 -0.02695 -0.02552 -2.94178 D7 -0.01193 -0.00055 0.00000 0.06008 0.05827 0.04634 D8 -2.92971 0.00019 0.00000 -0.03989 -0.04141 -2.97112 D9 0.21182 -0.00011 0.00000 -0.03265 -0.03136 0.18045 D10 3.11615 -0.00046 0.00000 0.05438 0.05243 -3.11461 D11 -0.13278 -0.00003 0.00000 0.00827 0.00770 -0.12508 D12 2.99782 -0.00003 0.00000 0.00943 0.00830 3.00612 D13 3.02200 -0.00012 0.00000 0.01377 0.01332 3.03532 D14 -0.13058 -0.00012 0.00000 0.01494 0.01392 -0.11666 D15 0.02652 -0.00039 0.00000 -0.00252 -0.00330 0.02323 D16 -3.12861 -0.00050 0.00000 -0.00070 -0.00148 -3.13009 D17 -3.11500 -0.00008 0.00000 -0.01007 -0.01378 -3.12879 D18 0.01305 -0.00019 0.00000 -0.00825 -0.01197 0.00109 D19 0.34795 0.00035 0.00000 -0.14500 -0.14051 0.20744 D20 -2.80718 0.00024 0.00000 -0.14319 -0.13869 -2.94587 D21 -0.16865 0.00033 0.00000 0.03085 0.02997 -0.13868 D22 2.98267 0.00039 0.00000 0.03039 0.02999 3.01266 D23 2.97288 0.00003 0.00000 0.03800 0.03986 3.01274 D24 -0.15899 0.00009 0.00000 0.03754 0.03988 -0.11910 D25 -2.53232 -0.00013 0.00000 -0.06894 -0.07188 -2.60420 D26 0.61900 -0.00008 0.00000 -0.06939 -0.07186 0.54714 D27 -2.64834 -0.00018 0.00000 -0.21661 -0.21819 -2.86653 D28 0.77030 0.00031 0.00000 -0.33578 -0.33394 0.43637 D29 -0.20428 0.00041 0.00000 -0.14086 -0.14112 -0.34540 D30 -0.01024 0.00024 0.00000 0.00697 0.00687 -0.00337 D31 3.13799 0.00014 0.00000 0.00460 0.00492 -3.14027 D32 3.11978 0.00024 0.00000 0.00821 0.00751 3.12729 D33 -0.01517 0.00014 0.00000 0.00583 0.00555 -0.00961 D34 0.02952 -0.00028 0.00000 -0.00939 -0.00925 0.02026 D35 -3.11975 -0.00012 0.00000 -0.00569 -0.00533 -3.12508 D36 -3.12232 -0.00034 0.00000 -0.00890 -0.00926 -3.13159 D37 0.01160 -0.00018 0.00000 -0.00520 -0.00534 0.00626 D38 0.06565 -0.00003 0.00000 -0.01051 -0.00997 0.05567 D39 -3.08228 0.00006 0.00000 -0.00824 -0.00811 -3.09039 D40 -3.06863 -0.00018 0.00000 -0.01403 -0.01371 -3.08234 D41 0.06663 -0.00009 0.00000 -0.01176 -0.01185 0.05478 D42 -3.04489 -0.00011 0.00000 -0.32038 -0.32038 2.91792 Item Value Threshold Converged? Maximum Force 0.001740 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.504810 0.001800 NO RMS Displacement 0.141714 0.001200 NO Predicted change in Energy= 1.237587D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.747111 0.006117 -1.041013 2 6 0 -0.495566 0.494441 -1.069600 3 6 0 -0.172332 1.853469 -1.584029 4 6 0 -1.120862 2.764786 -1.856141 5 1 0 0.371750 -1.282356 -0.133981 6 6 0 0.630852 -0.332702 -0.602073 7 6 0 1.254969 2.155044 -1.796957 8 6 0 2.233010 1.319451 -1.398601 9 6 0 1.911884 0.052175 -0.753033 10 1 0 1.479244 3.101041 -2.288917 11 1 0 3.286206 1.553145 -1.544336 12 1 0 2.743978 -0.558961 -0.408972 13 16 0 -5.251957 2.425688 -2.621993 14 8 0 -4.550002 1.500631 -1.827562 15 8 0 -6.536645 2.598267 -3.164995 16 1 0 -1.993290 -0.981220 -0.679710 17 1 0 -2.622214 0.552813 -1.381275 18 1 0 -2.175517 2.579814 -1.700455 19 1 0 -0.907585 3.749476 -2.238585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343742 0.000000 3 C 2.487470 1.488649 0.000000 4 C 2.943956 2.482762 1.343225 0.000000 5 H 2.640539 2.187379 3.497437 4.644684 0.000000 6 C 2.441757 1.473623 2.527585 3.773012 1.089994 7 C 3.768531 2.520124 1.474270 2.453541 3.919348 8 C 4.206433 2.869496 2.470875 3.680597 3.439906 9 C 3.670600 2.468123 2.877355 4.215763 2.129838 10 H 4.641680 3.490125 2.186551 2.657239 5.008439 11 H 5.289699 3.955759 3.471780 4.581217 4.303861 12 H 4.570412 3.469975 3.963009 5.298923 2.495272 13 S 4.542881 5.363105 5.216071 4.215146 7.180939 14 O 3.272374 4.245631 4.398614 3.654846 5.902278 15 O 5.845526 6.731374 6.599898 5.574184 8.483643 16 H 1.079804 2.138403 3.488430 4.022148 2.445796 17 H 1.086490 2.150158 2.781140 2.715213 3.726582 18 H 2.691155 2.751181 2.133983 1.082011 4.884544 19 H 4.018920 3.483036 2.136325 1.077667 5.602267 6 7 8 9 10 6 C 0.000000 7 C 2.829514 0.000000 8 C 2.435360 1.346650 0.000000 9 C 1.346092 2.437904 1.458036 0.000000 10 H 3.918648 1.089603 2.129527 3.441177 0.000000 11 H 3.390455 2.133547 1.088611 2.183536 2.493090 12 H 2.133959 3.392562 2.183779 1.088230 4.304575 13 S 6.804133 6.564603 7.664540 7.774779 6.773190 14 O 5.630647 5.841822 6.798977 6.708846 6.255076 15 O 8.156725 7.923208 9.036723 9.147556 8.079280 16 H 2.704205 4.651406 4.865337 4.040256 5.595793 17 H 3.460308 4.215743 4.915408 4.604712 4.913170 18 H 4.191050 3.458031 4.595078 4.898308 3.738348 19 H 4.659306 2.722845 4.058808 4.881220 2.473854 11 12 13 14 15 11 H 0.000000 12 H 2.458466 0.000000 13 S 8.650023 8.817061 0.000000 14 O 7.841501 7.710802 1.406979 0.000000 15 O 10.010355 10.183011 1.405367 2.634441 0.000000 16 H 5.919769 4.763749 5.098862 3.743518 6.295351 17 H 5.994721 5.565737 3.458698 2.194060 4.763224 18 H 5.559572 5.976727 3.215194 2.611316 4.600506 19 H 4.784740 5.936668 4.557739 4.300401 5.819779 16 17 18 19 16 H 0.000000 17 H 1.800276 0.000000 18 H 3.708920 2.100036 0.000000 19 H 5.097875 3.727410 1.807026 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 0.501875 -1.550908 0.013369 2 6 0 1.586053 -0.758078 0.053655 3 6 0 1.496851 0.726537 0.117176 4 6 0 0.340963 1.369014 0.352546 5 1 0 2.988976 -2.436244 0.067719 6 6 0 2.935275 -1.349086 0.010351 7 6 0 2.749141 1.471915 -0.105660 8 6 0 3.943928 0.857689 -0.198795 9 6 0 4.043532 -0.593980 -0.106024 10 1 0 2.657926 2.554984 -0.182314 11 1 0 4.868035 1.413337 -0.348311 12 1 0 5.039961 -1.030182 -0.139242 13 16 0 -3.690359 0.198684 -0.029856 14 8 0 -2.655827 -0.719430 0.227828 15 8 0 -5.067738 0.194293 -0.308898 16 1 0 0.553215 -2.628028 -0.042772 17 1 0 -0.521104 -1.185175 0.027985 18 1 0 -0.592756 0.852367 0.531414 19 1 0 0.254310 2.442464 0.392076 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9411199 0.3029551 0.2762959 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 306.9268483697 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.011518 -0.000338 0.005313 Ang= 1.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.145736546385E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9996 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 0.001066654 0.000046720 -0.000321921 2 6 -0.001498505 -0.000282888 0.000118010 3 6 0.000402849 -0.002750807 -0.001057610 4 6 0.000578858 0.000043500 0.000579488 5 1 -0.000035126 0.000079458 0.000184474 6 6 -0.000766207 -0.000139863 0.000139979 7 6 -0.001080449 0.001691768 0.000094585 8 6 -0.000050844 0.000151609 -0.000138036 9 6 0.000786052 0.000007311 0.000043329 10 1 0.000021193 0.000148776 0.000233603 11 1 0.000008598 -0.000031231 -0.000060820 12 1 -0.000000060 -0.000049332 -0.000085713 13 16 -0.001709843 -0.000323382 -0.000323747 14 8 0.000064734 0.001145058 -0.000860042 15 8 0.001673271 -0.000381793 0.000801750 16 1 0.000073242 0.000240018 0.000277036 17 1 0.000284264 0.000194877 0.000328285 18 1 0.000172587 0.000149022 -0.000003353 19 1 0.000008732 0.000061179 0.000050702 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750807 RMS 0.000697954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001886249 RMS 0.000442747 Search for a saddle point. Step number 56 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00026 0.00205 0.00593 0.00797 0.00908 Eigenvalues --- 0.01271 0.01536 0.01910 0.02210 0.02363 Eigenvalues --- 0.02537 0.02686 0.03088 0.03763 0.04448 Eigenvalues --- 0.06523 0.07867 0.08718 0.09526 0.10246 Eigenvalues --- 0.10499 0.10758 0.10944 0.10995 0.11323 Eigenvalues --- 0.11459 0.12870 0.15101 0.15628 0.18575 Eigenvalues --- 0.20568 0.25272 0.26300 0.26454 0.26553 Eigenvalues --- 0.27299 0.27513 0.27727 0.28106 0.28208 Eigenvalues --- 0.40632 0.41786 0.42996 0.45450 0.53599 Eigenvalues --- 0.61279 0.63216 0.66236 0.69699 0.72856 Eigenvalues --- 1.66172 Eigenvectors required to have negative eigenvalues: D42 D28 R8 D27 D29 1 0.49963 0.49696 -0.39169 0.35204 0.26376 D19 D20 A12 D26 D25 1 0.18582 0.18008 -0.13161 0.11870 0.11342 RFO step: Lambda0=5.207896000D-04 Lambda=-1.63330576D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.11912371 RMS(Int)= 0.01937940 Iteration 2 RMS(Cart)= 0.02074040 RMS(Int)= 0.00181372 Iteration 3 RMS(Cart)= 0.00228919 RMS(Int)= 0.00105817 Iteration 4 RMS(Cart)= 0.00001508 RMS(Int)= 0.00105809 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53931 -0.00150 0.00000 -0.00311 -0.00311 2.53620 R2 2.04053 -0.00014 0.00000 -0.00046 -0.00046 2.04007 R3 2.05317 -0.00023 0.00000 -0.00064 -0.00064 2.05253 R4 2.81314 -0.00011 0.00000 -0.00146 -0.00108 2.81206 R5 2.78474 -0.00006 0.00000 -0.00044 -0.00049 2.78425 R6 2.53833 -0.00049 0.00000 0.00017 0.00017 2.53849 R7 2.78597 -0.00076 0.00000 -0.00089 -0.00055 2.78542 R8 8.31217 -0.00004 0.00000 0.26812 0.26812 8.58029 R9 2.04471 -0.00019 0.00000 -0.00277 -0.00277 2.04194 R10 2.03649 0.00004 0.00000 0.00026 0.00026 2.03675 R11 2.05979 0.00002 0.00000 0.00003 0.00003 2.05982 R12 2.54374 0.00083 0.00000 0.00116 0.00078 2.54452 R13 2.54480 0.00004 0.00000 0.00026 0.00027 2.54506 R14 2.05905 0.00003 0.00000 0.00008 0.00008 2.05913 R15 2.75529 0.00029 0.00000 -0.00010 -0.00045 2.75484 R16 2.05718 0.00001 0.00000 0.00003 0.00003 2.05721 R17 2.05646 0.00000 0.00000 -0.00033 -0.00033 2.05613 R18 2.65881 -0.00072 0.00000 -0.00415 -0.00415 2.65465 R19 2.65576 -0.00189 0.00000 -0.00737 -0.00737 2.64839 A1 2.15525 0.00005 0.00000 0.00093 0.00092 2.15617 A2 2.16598 -0.00027 0.00000 0.00022 0.00021 2.16619 A3 1.96194 0.00022 0.00000 -0.00111 -0.00112 1.96082 A4 2.14284 0.00021 0.00000 0.00069 0.00027 2.14310 A5 2.09579 0.00005 0.00000 0.00008 -0.00037 2.09542 A6 2.04439 -0.00026 0.00000 -0.00084 0.00002 2.04441 A7 2.13655 0.00042 0.00000 0.00390 0.00294 2.13949 A8 2.03406 0.00067 0.00000 0.00105 -0.00051 2.03355 A9 1.29720 0.00023 0.00000 -0.05208 -0.05453 1.24267 A10 2.11253 -0.00109 0.00000 -0.00504 -0.00258 2.10995 A11 0.85052 0.00030 0.00000 0.04499 0.04930 0.89982 A12 2.90415 -0.00102 0.00000 0.07343 0.07529 2.97944 A13 2.14501 0.00014 0.00000 0.00120 0.00120 2.14620 A14 2.15563 -0.00006 0.00000 -0.00044 -0.00045 2.15518 A15 1.98250 -0.00007 0.00000 -0.00070 -0.00071 1.98179 A16 2.03038 0.00004 0.00000 0.00011 0.00013 2.03051 A17 2.13102 -0.00013 0.00000 0.00012 0.00009 2.13111 A18 2.12174 0.00009 0.00000 -0.00023 -0.00022 2.12152 A19 2.13351 -0.00017 0.00000 -0.00040 0.00038 2.13389 A20 2.02872 0.00010 0.00000 0.00038 -0.00001 2.02870 A21 2.12091 0.00008 0.00000 0.00005 -0.00034 2.12058 A22 2.10637 0.00000 0.00000 0.00015 0.00025 2.10661 A23 2.12922 0.00000 0.00000 -0.00046 -0.00050 2.12871 A24 2.04760 0.00000 0.00000 0.00030 0.00026 2.04785 A25 2.10339 -0.00010 0.00000 -0.00067 -0.00101 2.10238 A26 2.13134 0.00004 0.00000 0.00010 0.00026 2.13160 A27 2.04845 0.00005 0.00000 0.00058 0.00075 2.04920 A28 2.42640 -0.00046 0.00000 0.02347 0.02347 2.44987 A29 2.06582 0.00168 0.00000 0.06343 0.06343 2.12925 D1 3.13052 0.00037 0.00000 0.00089 0.00087 3.13139 D2 0.00883 0.00020 0.00000 0.00557 0.00559 0.01442 D3 -0.00511 -0.00020 0.00000 -0.00817 -0.00818 -0.01329 D4 -3.12679 -0.00038 0.00000 -0.00348 -0.00347 -3.13026 D5 0.18983 0.00002 0.00000 0.00027 -0.00082 0.18901 D6 -2.94178 -0.00019 0.00000 0.00965 0.01048 -2.93131 D7 0.04634 -0.00074 0.00000 0.06659 0.06589 0.11223 D8 -2.97112 0.00019 0.00000 -0.00428 -0.00541 -2.97653 D9 0.18045 -0.00002 0.00000 0.00510 0.00589 0.18634 D10 -3.11461 -0.00057 0.00000 0.06204 0.06130 -3.05331 D11 -0.12508 0.00006 0.00000 -0.01606 -0.01638 -0.14146 D12 3.00612 0.00005 0.00000 -0.01621 -0.01683 2.98929 D13 3.03532 -0.00011 0.00000 -0.01165 -0.01193 3.02339 D14 -0.11666 -0.00013 0.00000 -0.01179 -0.01238 -0.12904 D15 0.02323 -0.00036 0.00000 -0.01957 -0.02031 0.00292 D16 -3.13009 -0.00043 0.00000 -0.01348 -0.01422 3.13888 D17 -3.12879 -0.00012 0.00000 -0.02932 -0.03208 3.12232 D18 0.00109 -0.00020 0.00000 -0.02323 -0.02598 -0.02490 D19 0.20744 0.00059 0.00000 -0.11518 -0.11168 0.09576 D20 -2.94587 0.00051 0.00000 -0.10908 -0.10559 -3.05146 D21 -0.13868 0.00022 0.00000 0.00437 0.00377 -0.13492 D22 3.01266 0.00025 0.00000 0.00045 0.00010 3.01276 D23 3.01274 0.00000 0.00000 0.01355 0.01482 3.02757 D24 -0.11910 0.00003 0.00000 0.00963 0.01116 -0.10794 D25 -2.60420 -0.00026 0.00000 -0.05926 -0.06086 -2.66507 D26 0.54714 -0.00023 0.00000 -0.06318 -0.06453 0.48261 D27 -2.86653 -0.00043 0.00000 -0.22491 -0.22594 -3.09248 D28 0.43637 0.00035 0.00000 -0.30643 -0.30464 0.13173 D29 -0.34540 0.00028 0.00000 -0.17830 -0.17905 -0.52444 D30 -0.00337 0.00021 0.00000 0.00903 0.00893 0.00556 D31 -3.14027 0.00012 0.00000 0.00654 0.00671 -3.13357 D32 3.12729 0.00020 0.00000 0.00888 0.00846 3.13576 D33 -0.00961 0.00010 0.00000 0.00639 0.00624 -0.00337 D34 0.02026 -0.00025 0.00000 -0.00786 -0.00771 0.01255 D35 -3.12508 -0.00012 0.00000 -0.00850 -0.00827 -3.13334 D36 -3.13159 -0.00028 0.00000 -0.00373 -0.00385 -3.13544 D37 0.00626 -0.00015 0.00000 -0.00437 -0.00441 0.00185 D38 0.05567 0.00000 0.00000 0.00103 0.00133 0.05700 D39 -3.09039 0.00008 0.00000 0.00340 0.00345 -3.08694 D40 -3.08234 -0.00013 0.00000 0.00164 0.00186 -3.08048 D41 0.05478 -0.00004 0.00000 0.00402 0.00399 0.05876 D42 2.91792 0.00000 0.00000 -0.32537 -0.32537 2.59255 Item Value Threshold Converged? Maximum Force 0.001886 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.556964 0.001800 NO RMS Displacement 0.131431 0.001200 NO Predicted change in Energy= 2.321421D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.735697 0.032707 -1.170273 2 6 0 -0.483813 0.514405 -1.125797 3 6 0 -0.122061 1.866335 -1.631560 4 6 0 -1.044125 2.781834 -1.972368 5 1 0 0.314455 -1.254375 -0.116726 6 6 0 0.607674 -0.315814 -0.587101 7 6 0 1.316961 2.153430 -1.770885 8 6 0 2.265259 1.310224 -1.319687 9 6 0 1.899456 0.052844 -0.679091 10 1 0 1.575710 3.093837 -2.256694 11 1 0 3.326756 1.530651 -1.418404 12 1 0 2.706392 -0.563373 -0.287942 13 16 0 -5.467934 2.401738 -2.327261 14 8 0 -4.635245 1.399401 -1.802512 15 8 0 -6.683147 2.547467 -3.009999 16 1 0 -2.009917 -0.949272 -0.815354 17 1 0 -2.586376 0.582539 -1.562389 18 1 0 -2.106987 2.600925 -1.900405 19 1 0 -0.798545 3.765616 -2.337778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342097 0.000000 3 C 2.485720 1.488078 0.000000 4 C 2.946070 2.484324 1.343313 0.000000 5 H 2.640012 2.187245 3.496298 4.645442 0.000000 6 C 2.439866 1.473364 2.526892 3.773968 1.090012 7 C 3.765225 2.518993 1.473980 2.451574 3.918468 8 C 4.202621 2.868504 2.470995 3.680170 3.439465 9 C 3.668242 2.468310 2.877929 4.217181 2.130095 10 H 4.638561 3.489131 2.186316 2.653625 5.007711 11 H 5.285247 3.954594 3.471665 4.580059 4.304032 12 H 4.567929 3.470017 3.963450 5.300385 2.495628 13 S 4.569521 5.463241 5.417473 4.454268 7.189551 14 O 3.267256 4.298319 4.540494 3.851768 5.863782 15 O 5.846869 6.790824 6.738834 5.738482 8.472984 16 H 1.079559 2.137223 3.486810 4.024002 2.446196 17 H 1.086151 2.148493 2.779526 2.717263 3.725455 18 H 2.695680 2.754682 2.133502 1.080547 4.889604 19 H 4.021931 3.484010 2.136268 1.077803 5.601084 6 7 8 9 10 6 C 0.000000 7 C 2.828710 0.000000 8 C 2.434804 1.346790 0.000000 9 C 1.346504 2.437986 1.457799 0.000000 10 H 3.917953 1.089645 2.129491 3.441116 0.000000 11 H 3.390266 2.133395 1.088627 2.183502 2.492477 12 H 2.134338 3.392736 2.183910 1.088057 4.304603 13 S 6.879408 6.812196 7.874571 7.906465 7.077917 14 O 5.648663 5.999860 6.917950 6.765915 6.453942 15 O 8.199078 8.105084 9.190315 9.236739 8.311120 16 H 2.702804 4.648432 4.861770 4.038069 5.592935 17 H 3.458349 4.212743 4.911902 4.602551 4.910360 18 H 4.195416 3.455495 4.595614 4.902643 3.732581 19 H 4.658368 2.719536 4.056150 4.880074 2.468795 11 12 13 14 15 11 H 0.000000 12 H 2.459214 0.000000 13 S 8.884334 8.931422 0.000000 14 O 7.972342 7.748938 1.404781 0.000000 15 O 10.186523 10.259160 1.401468 2.640072 0.000000 16 H 5.915553 4.761371 5.047080 3.658292 6.235602 17 H 5.990390 5.563337 3.492548 2.218736 4.768653 18 H 5.559080 5.981758 3.393795 2.800952 4.709066 19 H 4.781048 5.935196 4.864511 4.539356 6.046843 16 17 18 19 16 H 0.000000 17 H 1.799114 0.000000 18 H 3.713578 2.101892 0.000000 19 H 5.100526 3.732230 1.805497 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 0.470271 -1.448252 -0.111950 2 6 0 1.589703 -0.716922 0.003178 3 6 0 1.579914 0.770559 0.044167 4 6 0 0.449502 1.483022 0.182207 5 1 0 2.891059 -2.468911 0.148255 6 6 0 2.902896 -1.382233 0.063893 7 6 0 2.884050 1.441474 -0.103210 8 6 0 4.045808 0.760266 -0.114203 9 6 0 4.057891 -0.692533 0.005830 10 1 0 2.859491 2.526735 -0.197720 11 1 0 5.006853 1.261449 -0.215778 12 1 0 5.027908 -1.183994 0.043258 13 16 0 -3.802075 0.156119 0.119513 14 8 0 -2.706932 -0.723687 0.123302 15 8 0 -5.126528 0.228921 -0.332851 16 1 0 0.464058 -2.527049 -0.152016 17 1 0 -0.529025 -1.026990 -0.172531 18 1 0 -0.525526 1.026667 0.275163 19 1 0 0.425849 2.560033 0.216079 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9758741 0.2920097 0.2669458 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 305.6925407812 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.003258 -0.000035 0.005120 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143272418072E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9996 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 -0.000975815 -0.000149421 0.000256289 2 6 0.000108189 0.000203989 -0.000249315 3 6 0.000609223 -0.002472945 -0.001775480 4 6 0.000555133 -0.000152564 0.000638737 5 1 -0.000024345 0.000014468 0.000010693 6 6 -0.000010379 -0.000245763 0.000260072 7 6 -0.000577482 0.001783909 0.000592851 8 6 0.000031712 0.000304356 -0.000397113 9 6 0.000148828 -0.000077987 0.000242080 10 1 0.000028019 0.000142407 0.000205007 11 1 0.000018038 -0.000011842 0.000025068 12 1 0.000024588 -0.000034010 -0.000015063 13 16 0.000770161 0.000419142 0.000621295 14 8 0.000157264 0.000360056 -0.000627313 15 8 -0.000799034 -0.000405138 -0.000327894 16 1 -0.000025054 -0.000037889 0.000176469 17 1 0.000061303 0.000007891 0.000140093 18 1 -0.000096133 0.000389459 0.000557586 19 1 -0.000004215 -0.000038118 -0.000334063 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472945 RMS 0.000580217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001393870 RMS 0.000363513 Search for a saddle point. Step number 57 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00006 0.00220 0.00589 0.00812 0.00888 Eigenvalues --- 0.01261 0.01482 0.01909 0.02208 0.02345 Eigenvalues --- 0.02512 0.02680 0.03071 0.03748 0.04386 Eigenvalues --- 0.06511 0.07804 0.08715 0.09204 0.10086 Eigenvalues --- 0.10496 0.10745 0.10935 0.10991 0.11321 Eigenvalues --- 0.11455 0.12666 0.15098 0.15617 0.18565 Eigenvalues --- 0.20352 0.25230 0.26298 0.26453 0.26553 Eigenvalues --- 0.27279 0.27509 0.27724 0.28106 0.28182 Eigenvalues --- 0.40609 0.41772 0.42994 0.45414 0.53594 Eigenvalues --- 0.61181 0.63210 0.66202 0.69693 0.72852 Eigenvalues --- 1.65529 Eigenvectors required to have negative eigenvalues: D42 D28 R8 D27 D29 1 0.51912 0.49356 -0.36180 0.36027 0.27627 D19 A12 D20 D26 D25 1 0.14737 -0.14730 0.14617 0.13168 0.12750 RFO step: Lambda0=4.991332665D-04 Lambda=-5.39813265D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.13854839 RMS(Int)= 0.02594650 Iteration 2 RMS(Cart)= 0.03011418 RMS(Int)= 0.00325677 Iteration 3 RMS(Cart)= 0.00453138 RMS(Int)= 0.00156703 Iteration 4 RMS(Cart)= 0.00004825 RMS(Int)= 0.00156647 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00156647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53620 0.00092 0.00000 0.00408 0.00408 2.54028 R2 2.04007 0.00010 0.00000 0.00099 0.00099 2.04106 R3 2.05253 -0.00009 0.00000 -0.00068 -0.00068 2.05185 R4 2.81206 0.00028 0.00000 -0.00127 -0.00076 2.81130 R5 2.78425 0.00031 0.00000 -0.00058 -0.00064 2.78362 R6 2.53849 -0.00040 0.00000 -0.00070 -0.00070 2.53779 R7 2.78542 -0.00037 0.00000 -0.00001 0.00044 2.78586 R8 8.58029 -0.00015 0.00000 0.25197 0.25197 8.83226 R9 2.04194 0.00007 0.00000 -0.00214 -0.00214 2.03980 R10 2.03675 0.00008 0.00000 0.00090 0.00090 2.03765 R11 2.05982 0.00000 0.00000 -0.00009 -0.00009 2.05974 R12 2.54452 0.00041 0.00000 -0.00024 -0.00074 2.54379 R13 2.54506 -0.00008 0.00000 -0.00040 -0.00040 2.54467 R14 2.05913 0.00004 0.00000 0.00015 0.00015 2.05928 R15 2.75484 0.00047 0.00000 0.00081 0.00035 2.75519 R16 2.05721 0.00001 0.00000 -0.00012 -0.00012 2.05709 R17 2.05613 0.00003 0.00000 -0.00003 -0.00003 2.05610 R18 2.65465 -0.00008 0.00000 -0.00063 -0.00063 2.65402 R19 2.64839 0.00081 0.00000 0.00612 0.00612 2.65451 A1 2.15617 -0.00003 0.00000 -0.00132 -0.00132 2.15486 A2 2.16619 0.00000 0.00000 0.00377 0.00377 2.16996 A3 1.96082 0.00003 0.00000 -0.00246 -0.00246 1.95836 A4 2.14310 0.00037 0.00000 0.00154 0.00099 2.14409 A5 2.09542 0.00009 0.00000 -0.00162 -0.00221 2.09321 A6 2.04441 -0.00046 0.00000 0.00011 0.00125 2.04566 A7 2.13949 0.00012 0.00000 0.00296 0.00163 2.14112 A8 2.03355 0.00071 0.00000 -0.00046 -0.00256 2.03099 A9 1.24267 0.00002 0.00000 -0.07501 -0.07836 1.16431 A10 2.10995 -0.00082 0.00000 -0.00264 0.00069 2.11063 A11 0.89982 0.00016 0.00000 0.07197 0.07699 0.97681 A12 2.97944 -0.00082 0.00000 0.09719 0.09980 3.07924 A13 2.14620 0.00023 0.00000 0.00421 0.00421 2.15041 A14 2.15518 -0.00009 0.00000 -0.00085 -0.00085 2.15433 A15 1.98179 -0.00014 0.00000 -0.00336 -0.00336 1.97843 A16 2.03051 0.00002 0.00000 0.00004 0.00006 2.03057 A17 2.13111 -0.00009 0.00000 -0.00023 -0.00027 2.13084 A18 2.12152 0.00007 0.00000 0.00020 0.00021 2.12173 A19 2.13389 -0.00024 0.00000 0.00012 0.00114 2.13503 A20 2.02870 0.00014 0.00000 -0.00105 -0.00156 2.02714 A21 2.12058 0.00009 0.00000 0.00094 0.00042 2.12100 A22 2.10661 -0.00003 0.00000 -0.00090 -0.00077 2.10585 A23 2.12871 0.00004 0.00000 0.00081 0.00075 2.12946 A24 2.04785 -0.00001 0.00000 0.00007 0.00000 2.04785 A25 2.10238 0.00012 0.00000 0.00015 -0.00030 2.10208 A26 2.13160 -0.00006 0.00000 0.00020 0.00042 2.13203 A27 2.04920 -0.00006 0.00000 -0.00035 -0.00013 2.04907 A28 2.44987 -0.00132 0.00000 0.00287 0.00287 2.45274 A29 2.12925 0.00139 0.00000 0.04698 0.04698 2.17623 D1 3.13139 0.00023 0.00000 -0.00607 -0.00607 3.12532 D2 0.01442 0.00002 0.00000 -0.00749 -0.00749 0.00693 D3 -0.01329 0.00001 0.00000 -0.00659 -0.00660 -0.01988 D4 -3.13026 -0.00021 0.00000 -0.00802 -0.00801 -3.13827 D5 0.18901 0.00004 0.00000 -0.00176 -0.00327 0.18574 D6 -2.93131 -0.00030 0.00000 0.00579 0.00719 -2.92411 D7 0.11223 -0.00073 0.00000 0.07160 0.07033 0.18256 D8 -2.97653 0.00025 0.00000 -0.00040 -0.00193 -2.97846 D9 0.18634 -0.00008 0.00000 0.00715 0.00853 0.19487 D10 -3.05331 -0.00051 0.00000 0.07296 0.07167 -2.98164 D11 -0.14146 0.00019 0.00000 0.00208 0.00159 -0.13987 D12 2.98929 0.00019 0.00000 0.00282 0.00189 2.99119 D13 3.02339 -0.00003 0.00000 0.00071 0.00025 3.02364 D14 -0.12904 -0.00002 0.00000 0.00146 0.00055 -0.12849 D15 0.00292 -0.00005 0.00000 0.00831 0.00696 0.00987 D16 3.13888 -0.00024 0.00000 0.00795 0.00661 -3.13770 D17 3.12232 0.00032 0.00000 0.00046 -0.00401 3.11831 D18 -0.02490 0.00013 0.00000 0.00011 -0.00436 -0.02926 D19 0.09576 0.00086 0.00000 -0.08818 -0.08236 0.01340 D20 -3.05146 0.00067 0.00000 -0.08853 -0.08272 -3.13418 D21 -0.13492 0.00022 0.00000 -0.00991 -0.01107 -0.14599 D22 3.01276 0.00027 0.00000 -0.01206 -0.01285 2.99991 D23 3.02757 -0.00012 0.00000 -0.00257 -0.00082 3.02675 D24 -0.10794 -0.00007 0.00000 -0.00472 -0.00260 -0.11054 D25 -2.66507 -0.00023 0.00000 -0.08030 -0.08204 -2.74711 D26 0.48261 -0.00018 0.00000 -0.08245 -0.08382 0.39879 D27 -3.09248 -0.00051 0.00000 -0.24821 -0.24954 2.94117 D28 0.13173 0.00029 0.00000 -0.33206 -0.32893 -0.19720 D29 -0.52444 0.00014 0.00000 -0.19999 -0.20179 -0.72623 D30 0.00556 0.00013 0.00000 -0.00794 -0.00816 -0.00260 D31 -3.13357 0.00005 0.00000 -0.00705 -0.00680 -3.14037 D32 3.13576 0.00013 0.00000 -0.00717 -0.00785 3.12791 D33 -0.00337 0.00005 0.00000 -0.00627 -0.00649 -0.00986 D34 0.01255 -0.00023 0.00000 0.00390 0.00426 0.01681 D35 -3.13334 -0.00005 0.00000 -0.00024 0.00016 -3.13318 D36 -3.13544 -0.00029 0.00000 0.00616 0.00613 -3.12931 D37 0.00185 -0.00011 0.00000 0.00202 0.00203 0.00388 D38 0.05700 0.00003 0.00000 0.00535 0.00582 0.06283 D39 -3.08694 0.00011 0.00000 0.00450 0.00453 -3.08241 D40 -3.08048 -0.00014 0.00000 0.00930 0.00973 -3.07075 D41 0.05876 -0.00006 0.00000 0.00844 0.00844 0.06720 D42 2.59255 0.00013 0.00000 -0.37159 -0.37159 2.22096 Item Value Threshold Converged? Maximum Force 0.001394 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.672413 0.001800 NO RMS Displacement 0.156121 0.001200 NO Predicted change in Energy= 3.228324D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.735049 0.076625 -1.326523 2 6 0 -0.481742 0.546744 -1.203083 3 6 0 -0.070952 1.888586 -1.696932 4 6 0 -0.955018 2.810259 -2.112191 5 1 0 0.222734 -1.219878 -0.123504 6 6 0 0.559293 -0.290023 -0.581893 7 6 0 1.378699 2.151368 -1.749406 8 6 0 2.283597 1.304389 -1.223036 9 6 0 1.858311 0.062878 -0.587815 10 1 0 1.681502 3.077489 -2.237367 11 1 0 3.352503 1.507355 -1.257931 12 1 0 2.628302 -0.554879 -0.130300 13 16 0 -5.646295 2.247655 -1.971435 14 8 0 -4.698223 1.233473 -1.759138 15 8 0 -6.749943 2.546850 -2.787304 16 1 0 -2.040664 -0.901335 -0.984804 17 1 0 -2.555155 0.629648 -1.774337 18 1 0 -2.022328 2.649058 -2.109660 19 1 0 -0.670755 3.784855 -2.475566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344257 0.000000 3 C 2.487895 1.487674 0.000000 4 C 2.949318 2.484747 1.342943 0.000000 5 H 2.638388 2.186946 3.496352 4.645857 0.000000 6 C 2.439858 1.473028 2.527223 3.774480 1.089965 7 C 3.765477 2.516849 1.474211 2.451936 3.917284 8 C 4.203288 2.867321 2.471794 3.680608 3.439194 9 C 3.668530 2.467495 2.878438 4.217422 2.129827 10 H 4.637633 3.486265 2.185557 2.652984 5.006375 11 H 5.285345 3.953128 3.472478 4.580618 4.303508 12 H 4.568214 3.469411 3.963689 5.300211 2.495802 13 S 4.519638 5.491454 5.593633 4.726988 7.062870 14 O 3.210273 4.308074 4.673829 4.077068 5.736728 15 O 5.777980 6.767608 6.799348 5.840061 8.360759 16 H 1.080083 2.138882 3.488632 4.028097 2.442597 17 H 1.085793 2.152265 2.786069 2.725738 3.723260 18 H 2.704301 2.759530 2.134602 1.079417 4.894260 19 H 4.025418 3.484293 2.135854 1.078278 5.601596 6 7 8 9 10 6 C 0.000000 7 C 2.827526 0.000000 8 C 2.434428 1.346581 0.000000 9 C 1.346113 2.437439 1.457986 0.000000 10 H 3.916642 1.089723 2.129617 3.440954 0.000000 11 H 3.389633 2.133589 1.088564 2.183616 2.493363 12 H 2.134217 3.392165 2.183980 1.088040 4.304679 13 S 6.846894 7.029162 8.020789 7.937680 7.379428 14 O 5.598966 6.145862 7.002732 6.762428 6.658077 15 O 8.144729 8.204173 9.251783 9.225502 8.466007 16 H 2.701078 4.647113 4.860166 4.036002 5.590571 17 H 3.459408 4.217993 4.916577 4.605186 4.914833 18 H 4.199647 3.456076 4.597306 4.905476 3.730713 19 H 4.658717 2.719531 4.055828 4.879845 2.467837 11 12 13 14 15 11 H 0.000000 12 H 2.459436 0.000000 13 S 9.057345 8.928210 0.000000 14 O 8.070961 7.715523 1.404448 0.000000 15 O 10.270294 10.228972 1.404706 2.644170 0.000000 16 H 5.912922 4.759145 4.887755 3.495657 6.108706 17 H 5.994787 5.565446 3.494559 2.226562 4.722077 18 H 5.560371 5.984265 3.648750 3.047485 4.777028 19 H 4.780820 5.934420 5.231935 4.821133 6.211792 16 17 18 19 16 H 0.000000 17 H 1.797769 0.000000 18 H 3.724370 2.115269 0.000000 19 H 5.104841 3.741393 1.802962 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 0.405397 -1.306143 -0.283305 2 6 0 1.563268 -0.656316 -0.073335 3 6 0 1.658771 0.827544 -0.026289 4 6 0 0.577426 1.622640 0.018543 5 1 0 2.714091 -2.499928 0.170453 6 6 0 2.813508 -1.417278 0.092937 7 6 0 3.017332 1.398003 -0.073049 8 6 0 4.122648 0.633582 0.011902 9 6 0 4.016807 -0.815341 0.134958 10 1 0 3.080118 2.480961 -0.176756 11 1 0 5.123368 1.061111 -0.015472 12 1 0 4.941048 -1.376420 0.256613 13 16 0 -3.872933 0.047192 0.256606 14 8 0 -2.743558 -0.742187 -0.015179 15 8 0 -5.120594 0.381556 -0.295427 16 1 0 0.327021 -2.382192 -0.333842 17 1 0 -0.555056 -0.817960 -0.418038 18 1 0 -0.433747 1.245187 0.032598 19 1 0 0.632366 2.699076 0.049413 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9177208 0.2867472 0.2625394 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 304.9183396301 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.008667 0.000277 0.006941 Ang= -1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.140185188305E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9996 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 0.001360076 0.000635321 0.000449478 2 6 -0.002891504 -0.000679083 -0.000275344 3 6 0.001007785 -0.003457142 -0.002259111 4 6 0.000520526 0.000535046 0.000880249 5 1 -0.000040496 0.000036533 0.000123719 6 6 -0.000344134 -0.000369245 0.000241471 7 6 -0.000757397 0.002350609 0.000499189 8 6 0.000034600 0.000043587 -0.000351762 9 6 0.000714621 0.000087680 0.000280992 10 1 0.000105147 0.000209076 0.000315499 11 1 0.000003695 0.000039010 0.000053632 12 1 0.000041199 -0.000094623 -0.000108929 13 16 -0.002029443 0.001268784 -0.000564503 14 8 -0.000154829 0.000307794 -0.001001881 15 8 0.002091204 -0.001190028 0.001260325 16 1 0.000026472 0.000234312 0.000201083 17 1 0.000455513 -0.000105341 0.000137596 18 1 -0.000177993 0.000228926 0.000462794 19 1 0.000034959 -0.000081215 -0.000344497 ------------------------------------------------------------------- Cartesian Forces: Max 0.003457142 RMS 0.000970141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002628497 RMS 0.000535758 Search for a saddle point. Step number 58 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00013 0.00248 0.00583 0.00825 0.00857 Eigenvalues --- 0.01241 0.01425 0.01909 0.02204 0.02329 Eigenvalues --- 0.02486 0.02676 0.03058 0.03726 0.04302 Eigenvalues --- 0.06487 0.07736 0.08713 0.08818 0.10006 Eigenvalues --- 0.10491 0.10738 0.10928 0.10989 0.11320 Eigenvalues --- 0.11447 0.12411 0.15096 0.15604 0.18542 Eigenvalues --- 0.20048 0.25183 0.26293 0.26452 0.26552 Eigenvalues --- 0.27254 0.27505 0.27720 0.28105 0.28155 Eigenvalues --- 0.40583 0.41754 0.42991 0.45381 0.53586 Eigenvalues --- 0.61025 0.63197 0.66165 0.69683 0.72846 Eigenvalues --- 1.64624 Eigenvectors required to have negative eigenvalues: D42 D28 R8 D27 D29 1 -0.55868 -0.43658 0.37758 -0.36184 -0.34959 D7 A12 D10 A11 A9 1 0.11336 0.10842 0.10290 0.09882 -0.09408 RFO step: Lambda0=2.386680708D-04 Lambda=-1.93350181D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.865 Iteration 1 RMS(Cart)= 0.10914735 RMS(Int)= 0.02888625 Iteration 2 RMS(Cart)= 0.03634451 RMS(Int)= 0.00451003 Iteration 3 RMS(Cart)= 0.00613667 RMS(Int)= 0.00030271 Iteration 4 RMS(Cart)= 0.00014245 RMS(Int)= 0.00027653 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00027653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54028 -0.00206 0.00000 -0.00683 -0.00683 2.53345 R2 2.04106 -0.00016 0.00000 -0.00100 -0.00100 2.04006 R3 2.05185 -0.00045 0.00000 -0.00197 -0.00197 2.04989 R4 2.81130 0.00039 0.00000 -0.00431 -0.00447 2.80683 R5 2.78362 0.00047 0.00000 0.00063 0.00061 2.78423 R6 2.53779 -0.00009 0.00000 0.00045 0.00045 2.53824 R7 2.78586 -0.00031 0.00000 -0.00283 -0.00292 2.78294 R8 8.83226 0.00004 0.00000 0.26948 0.26948 9.10174 R9 2.03980 0.00014 0.00000 -0.00171 -0.00171 2.03810 R10 2.03765 0.00005 0.00000 0.00035 0.00035 2.03800 R11 2.05974 0.00003 0.00000 -0.00035 -0.00035 2.05939 R12 2.54379 0.00090 0.00000 0.00341 0.00352 2.54730 R13 2.54467 0.00007 0.00000 0.00118 0.00122 2.54589 R14 2.05928 0.00007 0.00000 -0.00060 -0.00060 2.05868 R15 2.75519 0.00039 0.00000 0.00098 0.00111 2.75631 R16 2.05709 0.00001 0.00000 -0.00025 -0.00025 2.05683 R17 2.05610 0.00004 0.00000 0.00004 0.00004 2.05614 R18 2.65402 -0.00009 0.00000 -0.00511 -0.00511 2.64891 R19 2.65451 -0.00263 0.00000 -0.01315 -0.01315 2.64136 A1 2.15486 0.00006 0.00000 0.00246 0.00242 2.15727 A2 2.16996 -0.00021 0.00000 -0.00172 -0.00176 2.16820 A3 1.95836 0.00015 0.00000 -0.00079 -0.00083 1.95753 A4 2.14409 0.00042 0.00000 0.00276 0.00293 2.14703 A5 2.09321 0.00014 0.00000 0.00643 0.00664 2.09985 A6 2.04566 -0.00056 0.00000 -0.00949 -0.00998 2.03568 A7 2.14112 0.00024 0.00000 0.00543 0.00563 2.14674 A8 2.03099 0.00084 0.00000 0.01059 0.01079 2.04178 A9 1.16431 0.00011 0.00000 -0.04578 -0.04483 1.11948 A10 2.11063 -0.00107 0.00000 -0.01600 -0.01639 2.09424 A11 0.97681 0.00013 0.00000 0.05116 0.05057 1.02739 A12 3.07924 -0.00109 0.00000 0.03936 0.03893 3.11817 A13 2.15041 0.00009 0.00000 0.00308 0.00307 2.15348 A14 2.15433 -0.00004 0.00000 0.00031 0.00031 2.15463 A15 1.97843 -0.00004 0.00000 -0.00336 -0.00336 1.97507 A16 2.03057 0.00003 0.00000 0.00131 0.00137 2.03193 A17 2.13084 -0.00009 0.00000 -0.00191 -0.00203 2.12881 A18 2.12173 0.00006 0.00000 0.00058 0.00065 2.12237 A19 2.13503 -0.00029 0.00000 -0.00849 -0.00881 2.12622 A20 2.02714 0.00026 0.00000 0.00768 0.00783 2.03497 A21 2.12100 0.00003 0.00000 0.00078 0.00092 2.12193 A22 2.10585 0.00007 0.00000 -0.00110 -0.00119 2.10465 A23 2.12946 -0.00004 0.00000 0.00112 0.00116 2.13062 A24 2.04785 -0.00002 0.00000 0.00002 0.00006 2.04791 A25 2.10208 0.00005 0.00000 0.00292 0.00294 2.10502 A26 2.13203 -0.00003 0.00000 -0.00239 -0.00241 2.12962 A27 2.04907 -0.00002 0.00000 -0.00055 -0.00056 2.04851 A28 2.45274 -0.00181 0.00000 0.02837 0.02837 2.48112 A29 2.17623 0.00112 0.00000 0.07157 0.07157 2.24780 D1 3.12532 0.00032 0.00000 0.01715 0.01708 -3.14078 D2 0.00693 0.00013 0.00000 0.03323 0.03329 0.04022 D3 -0.01988 0.00012 0.00000 -0.00103 -0.00109 -0.02098 D4 -3.13827 -0.00008 0.00000 0.01505 0.01512 -3.12316 D5 0.18574 0.00016 0.00000 0.06285 0.06276 0.24850 D6 -2.92411 -0.00028 0.00000 0.06246 0.06201 -2.86210 D7 0.18256 -0.00086 0.00000 0.08163 0.08273 0.26529 D8 -2.97846 0.00036 0.00000 0.04738 0.04731 -2.93115 D9 0.19487 -0.00007 0.00000 0.04699 0.04656 0.24143 D10 -2.98164 -0.00065 0.00000 0.06616 0.06728 -2.91436 D11 -0.13987 0.00014 0.00000 -0.04896 -0.04870 -0.18857 D12 2.99119 0.00012 0.00000 -0.05103 -0.05058 2.94060 D13 3.02364 -0.00006 0.00000 -0.03392 -0.03365 2.98999 D14 -0.12849 -0.00008 0.00000 -0.03599 -0.03553 -0.16402 D15 0.00987 -0.00024 0.00000 -0.00986 -0.00993 -0.00006 D16 -3.13770 -0.00034 0.00000 -0.00412 -0.00419 3.14130 D17 3.11831 0.00025 0.00000 -0.00896 -0.00866 3.10965 D18 -0.02926 0.00015 0.00000 -0.00322 -0.00292 -0.03218 D19 0.01340 0.00089 0.00000 -0.03087 -0.03110 -0.01771 D20 -3.13418 0.00079 0.00000 -0.02513 -0.02536 3.12365 D21 -0.14599 0.00026 0.00000 -0.03023 -0.02986 -0.17585 D22 2.99991 0.00034 0.00000 -0.02234 -0.02211 2.97780 D23 3.02675 -0.00020 0.00000 -0.03102 -0.03099 2.99575 D24 -0.11054 -0.00011 0.00000 -0.02313 -0.02325 -0.13379 D25 -2.74711 -0.00017 0.00000 0.00684 0.00679 -2.74032 D26 0.39879 -0.00009 0.00000 0.01474 0.01453 0.41333 D27 2.94117 -0.00069 0.00000 -0.24178 -0.24137 2.69979 D28 -0.19720 0.00035 0.00000 -0.26098 -0.26105 -0.45825 D29 -0.72623 0.00000 0.00000 -0.28602 -0.28637 -1.01260 D30 -0.00260 0.00021 0.00000 0.00658 0.00677 0.00417 D31 -3.14037 0.00012 0.00000 0.01199 0.01191 -3.12846 D32 3.12791 0.00019 0.00000 0.00441 0.00479 3.13270 D33 -0.00986 0.00010 0.00000 0.00981 0.00994 0.00007 D34 0.01681 -0.00029 0.00000 -0.00092 -0.00117 0.01565 D35 -3.13318 -0.00006 0.00000 0.00470 0.00450 -3.12868 D36 -3.12931 -0.00038 0.00000 -0.00922 -0.00929 -3.13860 D37 0.00388 -0.00015 0.00000 -0.00359 -0.00362 0.00026 D38 0.06283 0.00001 0.00000 0.01323 0.01303 0.07586 D39 -3.08241 0.00010 0.00000 0.00807 0.00812 -3.07429 D40 -3.07075 -0.00021 0.00000 0.00786 0.00762 -3.06313 D41 0.06720 -0.00013 0.00000 0.00270 0.00271 0.06991 D42 2.22096 0.00013 0.00000 -0.41302 -0.41302 1.80794 Item Value Threshold Converged? Maximum Force 0.002628 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.483474 0.001800 NO RMS Displacement 0.136085 0.001200 NO Predicted change in Energy= 7.873715D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.709283 0.073152 -1.477411 2 6 0 -0.478448 0.556727 -1.257128 3 6 0 -0.032797 1.887569 -1.743341 4 6 0 -0.883592 2.824646 -2.192973 5 1 0 0.158897 -1.163160 -0.064208 6 6 0 0.523566 -0.256122 -0.545788 7 6 0 1.417417 2.143478 -1.755040 8 6 0 2.291482 1.305336 -1.164659 9 6 0 1.825106 0.092012 -0.503010 10 1 0 1.748226 3.052513 -2.256067 11 1 0 3.362980 1.496530 -1.160626 12 1 0 2.567734 -0.513985 0.011919 13 16 0 -5.828938 2.050793 -1.736995 14 8 0 -4.786634 1.115425 -1.796781 15 8 0 -6.783795 2.691709 -2.531461 16 1 0 -2.043360 -0.892092 -1.127938 17 1 0 -2.489515 0.608884 -2.007428 18 1 0 -1.952105 2.684560 -2.235955 19 1 0 -0.568125 3.793145 -2.547337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340643 0.000000 3 C 2.484640 1.485311 0.000000 4 C 2.960492 2.486645 1.343181 0.000000 5 H 2.648718 2.187985 3.487576 4.639076 0.000000 6 C 2.441712 1.473350 2.517754 3.766224 1.089781 7 C 3.760264 2.521905 1.472667 2.439348 3.921307 8 C 4.197882 2.870798 2.464983 3.666992 3.442729 9 C 3.666295 2.467998 2.866051 4.202417 2.131726 10 H 4.630040 3.490688 2.189069 2.642417 5.010201 11 H 5.277709 3.955897 3.467531 4.567604 4.306070 12 H 4.566805 3.469313 3.951096 5.283906 2.495941 13 S 4.577117 5.575863 5.798443 5.026252 6.998705 14 O 3.264723 4.377652 4.816434 4.279269 5.714196 15 O 5.806765 6.777865 6.844249 5.911399 8.315546 16 H 1.079553 2.136519 3.485341 4.036521 2.460677 17 H 1.084753 2.147105 2.782130 2.742813 3.732336 18 H 2.730166 2.767208 2.135792 1.078514 4.896710 19 H 4.035509 3.485266 2.136400 1.078463 5.591015 6 7 8 9 10 6 C 0.000000 7 C 2.831844 0.000000 8 C 2.438581 1.347228 0.000000 9 C 1.347974 2.437684 1.458575 0.000000 10 H 3.920703 1.089406 2.130476 3.441466 0.000000 11 H 3.392947 2.134733 1.088430 2.184076 2.495698 12 H 2.134515 3.392268 2.184165 1.088063 4.305260 13 S 6.862590 7.246971 8.174625 7.996495 7.660698 14 O 5.625331 6.288791 7.108824 6.814420 6.831373 15 O 8.125892 8.256105 9.281747 9.218796 8.544085 16 H 2.707852 4.645958 4.860133 4.040299 5.586475 17 H 3.458798 4.205093 4.904410 4.598520 4.898122 18 H 4.199193 3.446409 4.588896 4.898135 3.718635 19 H 4.646994 2.700281 4.034644 4.858520 2.449257 11 12 13 14 15 11 H 0.000000 12 H 2.459563 0.000000 13 S 9.226634 8.952144 0.000000 14 O 8.183285 7.746813 1.401743 0.000000 15 O 10.308476 10.207661 1.397748 2.648221 0.000000 16 H 5.910592 4.764916 4.833438 3.464539 6.106163 17 H 5.979690 5.560069 3.647462 2.361718 4.801417 18 H 5.551386 5.976000 3.959855 3.269497 4.840723 19 H 4.759307 5.910565 5.600767 5.052656 6.312524 16 17 18 19 16 H 0.000000 17 H 1.795964 0.000000 18 H 3.745460 2.156263 0.000000 19 H 5.112969 3.758026 1.800366 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 0.404698 -1.205576 -0.463571 2 6 0 1.564040 -0.619323 -0.132580 3 6 0 1.736763 0.854591 -0.070191 4 6 0 0.703390 1.712637 -0.064410 5 1 0 2.599455 -2.510229 0.241148 6 6 0 2.758559 -1.436602 0.142995 7 6 0 3.117882 1.365458 -0.053693 8 6 0 4.176051 0.547368 0.107644 9 6 0 3.986370 -0.891414 0.253813 10 1 0 3.241101 2.441915 -0.167109 11 1 0 5.197723 0.921882 0.132284 12 1 0 4.870719 -1.495654 0.445394 13 16 0 -3.970679 -0.099463 0.299709 14 8 0 -2.812070 -0.724559 -0.181713 15 8 0 -5.102663 0.603150 -0.122957 16 1 0 0.268397 -2.275432 -0.511165 17 1 0 -0.507553 -0.666216 -0.695042 18 1 0 -0.327981 1.399812 -0.104492 19 1 0 0.820345 2.783779 -0.019037 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7996127 0.2799319 0.2567591 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 303.8585387915 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.015592 0.000670 0.005310 Ang= -1.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137889183161E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9996 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 -0.002918745 0.000248411 0.001025838 2 6 0.002309319 -0.000253808 -0.000211537 3 6 -0.000226477 0.000322217 -0.004404830 4 6 -0.000633841 -0.000131906 0.000714537 5 1 0.000048283 0.000063266 -0.000069043 6 6 0.001552022 0.000149862 0.000909235 7 6 0.001507936 0.000206165 0.002430235 8 6 -0.000153243 0.000181625 -0.000127586 9 6 -0.001139051 -0.000756405 -0.000189638 10 1 -0.000175843 0.000068250 0.000064314 11 1 -0.000021295 -0.000058411 -0.000060153 12 1 0.000011882 0.000075825 0.000078206 13 16 0.001171583 -0.000467155 0.003693104 14 8 0.000988950 -0.000278822 -0.001434644 15 8 -0.001767106 0.000912526 -0.002512056 16 1 0.000151665 -0.000404240 -0.000259883 17 1 -0.000093925 -0.000046253 0.000019888 18 1 -0.000694816 0.000210154 0.000740135 19 1 0.000082699 -0.000041299 -0.000406122 ------------------------------------------------------------------- Cartesian Forces: Max 0.004404830 RMS 0.001178869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003053431 RMS 0.000661119 Search for a saddle point. Step number 59 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00068 0.00277 0.00593 0.00840 0.00853 Eigenvalues --- 0.01236 0.01428 0.01910 0.02204 0.02331 Eigenvalues --- 0.02489 0.02674 0.03061 0.03720 0.04294 Eigenvalues --- 0.06478 0.07664 0.08709 0.08735 0.09986 Eigenvalues --- 0.10489 0.10736 0.10925 0.10988 0.11319 Eigenvalues --- 0.11441 0.12300 0.15092 0.15579 0.18552 Eigenvalues --- 0.19988 0.25198 0.26290 0.26451 0.26552 Eigenvalues --- 0.27263 0.27505 0.27719 0.28105 0.28161 Eigenvalues --- 0.40565 0.41758 0.42985 0.45343 0.53582 Eigenvalues --- 0.60929 0.63173 0.66148 0.69667 0.72842 Eigenvalues --- 1.64061 Eigenvectors required to have negative eigenvalues: D42 D28 D27 R8 D29 1 -0.56567 -0.46099 -0.36431 0.33353 -0.29641 A12 A9 A11 D26 D25 1 0.17292 -0.13019 0.12999 -0.12214 -0.11422 RFO step: Lambda0=1.147741301D-08 Lambda=-3.42313604D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00367193 RMS(Int)= 0.01452066 Iteration 2 RMS(Cart)= 0.00038953 RMS(Int)= 0.01434983 Iteration 3 RMS(Cart)= 0.00038023 RMS(Int)= 0.01418318 Iteration 4 RMS(Cart)= 0.00037127 RMS(Int)= 0.01402057 Iteration 5 RMS(Cart)= 0.00036264 RMS(Int)= 0.01386182 Iteration 6 RMS(Cart)= 0.00035431 RMS(Int)= 0.01370682 Iteration 7 RMS(Cart)= 0.00034628 RMS(Int)= 0.01355541 Iteration 8 RMS(Cart)= 0.00033853 RMS(Int)= 0.01340748 Iteration 9 RMS(Cart)= 0.00033105 RMS(Int)= 0.01326289 Iteration 10 RMS(Cart)= 0.00032381 RMS(Int)= 0.01312154 Iteration 11 RMS(Cart)= 0.00031683 RMS(Int)= 0.01298331 Iteration 12 RMS(Cart)= 0.00031007 RMS(Int)= 0.01284810 Iteration 13 RMS(Cart)= 0.00030353 RMS(Int)= 0.01271580 Iteration 14 RMS(Cart)= 0.00029720 RMS(Int)= 0.01258632 Iteration 15 RMS(Cart)= 0.00029108 RMS(Int)= 0.01245957 Iteration 16 RMS(Cart)= 0.00028515 RMS(Int)= 0.01233546 Iteration 17 RMS(Cart)= 0.00027940 RMS(Int)= 0.01221391 Iteration 18 RMS(Cart)= 0.00027383 RMS(Int)= 0.01209483 Iteration 19 RMS(Cart)= 0.00026843 RMS(Int)= 0.01197815 Iteration 20 RMS(Cart)= 0.00026320 RMS(Int)= 0.01186380 Iteration 21 RMS(Cart)= 0.00025811 RMS(Int)= 0.01175169 Iteration 22 RMS(Cart)= 0.00025318 RMS(Int)= 0.01164178 Iteration 23 RMS(Cart)= 0.00024839 RMS(Int)= 0.01153398 Iteration 24 RMS(Cart)= 0.00024375 RMS(Int)= 0.01142825 Iteration 25 RMS(Cart)= 0.00023923 RMS(Int)= 0.01132451 Iteration 26 RMS(Cart)= 0.00023484 RMS(Int)= 0.01122271 Iteration 27 RMS(Cart)= 0.00023057 RMS(Int)= 0.01112280 Iteration 28 RMS(Cart)= 0.00022642 RMS(Int)= 0.01102472 Iteration 29 RMS(Cart)= 0.00022239 RMS(Int)= 0.01092842 Iteration 30 RMS(Cart)= 0.00021846 RMS(Int)= 0.01083385 Iteration 31 RMS(Cart)= 0.00021464 RMS(Int)= 0.01074096 Iteration 32 RMS(Cart)= 0.00021092 RMS(Int)= 0.01064972 Iteration 33 RMS(Cart)= 0.00020730 RMS(Int)= 0.01056007 Iteration 34 RMS(Cart)= 0.00020378 RMS(Int)= 0.01047197 Iteration 35 RMS(Cart)= 0.00020034 RMS(Int)= 0.01038538 Iteration 36 RMS(Cart)= 0.00019700 RMS(Int)= 0.01030026 Iteration 37 RMS(Cart)= 0.00019373 RMS(Int)= 0.01021657 Iteration 38 RMS(Cart)= 0.00019055 RMS(Int)= 0.01013428 Iteration 39 RMS(Cart)= 0.00018745 RMS(Int)= 0.01005336 Iteration 40 RMS(Cart)= 0.00018443 RMS(Int)= 0.00997375 Iteration 41 RMS(Cart)= 0.00018148 RMS(Int)= 0.00989545 Iteration 42 RMS(Cart)= 0.00017860 RMS(Int)= 0.00981840 Iteration 43 RMS(Cart)= 0.00017579 RMS(Int)= 0.00974258 Iteration 44 RMS(Cart)= 0.00017304 RMS(Int)= 0.00966797 Iteration 45 RMS(Cart)= 0.00017037 RMS(Int)= 0.00959452 Iteration 46 RMS(Cart)= 0.00016775 RMS(Int)= 0.00952222 Iteration 47 RMS(Cart)= 0.00016519 RMS(Int)= 0.00945103 Iteration 48 RMS(Cart)= 0.00016270 RMS(Int)= 0.00938094 Iteration 49 RMS(Cart)= 0.00016026 RMS(Int)= 0.00931191 Iteration 50 RMS(Cart)= 0.00015787 RMS(Int)= 0.00924391 Iteration 51 RMS(Cart)= 0.00015554 RMS(Int)= 0.00917694 Iteration 52 RMS(Cart)= 0.00015326 RMS(Int)= 0.00911095 Iteration 53 RMS(Cart)= 0.00015104 RMS(Int)= 0.00904594 Iteration 54 RMS(Cart)= 0.00014886 RMS(Int)= 0.00898187 Iteration 55 RMS(Cart)= 0.00014672 RMS(Int)= 0.00891873 Iteration 56 RMS(Cart)= 0.00014464 RMS(Int)= 0.00885650 Iteration 57 RMS(Cart)= 0.00014260 RMS(Int)= 0.00879515 Iteration 58 RMS(Cart)= 0.00014060 RMS(Int)= 0.00873467 Iteration 59 RMS(Cart)= 0.00013864 RMS(Int)= 0.00867503 Iteration 60 RMS(Cart)= 0.00003180 RMS(Int)= 0.00866143 Iteration 61 RMS(Cart)= 0.00003170 RMS(Int)= 0.00864787 Iteration 62 RMS(Cart)= 0.00003160 RMS(Int)= 0.00863436 Iteration 63 RMS(Cart)= 0.00003150 RMS(Int)= 0.00862089 Iteration 64 RMS(Cart)= 0.00003140 RMS(Int)= 0.00860746 Iteration 65 RMS(Cart)= 0.00003129 RMS(Int)= 0.00859408 Iteration 66 RMS(Cart)= 0.00003119 RMS(Int)= 0.00858074 Iteration 67 RMS(Cart)= 0.00003109 RMS(Int)= 0.00856744 Iteration 68 RMS(Cart)= 0.00003100 RMS(Int)= 0.00855419 Iteration 69 RMS(Cart)= 0.00003090 RMS(Int)= 0.00854098 Iteration 70 RMS(Cart)= 0.00003080 RMS(Int)= 0.00852781 Iteration 71 RMS(Cart)= 0.00003070 RMS(Int)= 0.00851468 Iteration 72 RMS(Cart)= 0.00003060 RMS(Int)= 0.00850160 Iteration 73 RMS(Cart)= 0.00003051 RMS(Int)= 0.00848856 Iteration 74 RMS(Cart)= 0.00003041 RMS(Int)= 0.00847556 Iteration 75 RMS(Cart)= 0.00003031 RMS(Int)= 0.00846260 Iteration 76 RMS(Cart)= 0.00003022 RMS(Int)= 0.00844968 Iteration 77 RMS(Cart)= 0.00003012 RMS(Int)= 0.00843681 Iteration 78 RMS(Cart)= 0.00003003 RMS(Int)= 0.00842397 Iteration 79 RMS(Cart)= 0.00002993 RMS(Int)= 0.00841118 Iteration 80 RMS(Cart)= 0.00002984 RMS(Int)= 0.00839842 Iteration 81 RMS(Cart)= 0.00002975 RMS(Int)= 0.00838571 Iteration 82 RMS(Cart)= 0.00002965 RMS(Int)= 0.00837304 Iteration 83 RMS(Cart)= 0.00002956 RMS(Int)= 0.00836040 Iteration 84 RMS(Cart)= 0.00002947 RMS(Int)= 0.00834781 Iteration 85 RMS(Cart)= 0.00002938 RMS(Int)= 0.00833525 Iteration 86 RMS(Cart)= 0.00002929 RMS(Int)= 0.00832274 Iteration 87 RMS(Cart)= 0.00002920 RMS(Int)= 0.00831026 Iteration 88 RMS(Cart)= 0.00002911 RMS(Int)= 0.00829783 Iteration 89 RMS(Cart)= 0.00002902 RMS(Int)= 0.00828543 Iteration 90 RMS(Cart)= 0.00002893 RMS(Int)= 0.00827307 Iteration 91 RMS(Cart)= 0.00002884 RMS(Int)= 0.00826075 Iteration 92 RMS(Cart)= 0.00002875 RMS(Int)= 0.00824846 Iteration 93 RMS(Cart)= 0.00002866 RMS(Int)= 0.00823622 Iteration 94 RMS(Cart)= 0.00002857 RMS(Int)= 0.00822401 Iteration 95 RMS(Cart)= 0.00002849 RMS(Int)= 0.00821184 Iteration 96 RMS(Cart)= 0.00002840 RMS(Int)= 0.00819971 Iteration 97 RMS(Cart)= 0.00002831 RMS(Int)= 0.00818762 Iteration 98 RMS(Cart)= 0.00002823 RMS(Int)= 0.00817556 Iteration 99 RMS(Cart)= 0.00002814 RMS(Int)= 0.00816354 Iteration100 RMS(Cart)= 0.00002805 RMS(Int)= 0.00815155 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 4.95D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00330474 RMS(Int)= 0.01307568 Iteration 2 RMS(Cart)= 0.00031579 RMS(Int)= 0.01293715 Iteration 3 RMS(Cart)= 0.00030899 RMS(Int)= 0.01280166 Iteration 4 RMS(Cart)= 0.00030242 RMS(Int)= 0.01266913 Iteration 5 RMS(Cart)= 0.00029606 RMS(Int)= 0.01253945 Iteration 6 RMS(Cart)= 0.00028991 RMS(Int)= 0.01241252 Iteration 7 RMS(Cart)= 0.00028395 RMS(Int)= 0.01228826 Iteration 8 RMS(Cart)= 0.00027819 RMS(Int)= 0.01216657 Iteration 9 RMS(Cart)= 0.00027260 RMS(Int)= 0.01204739 Iteration 10 RMS(Cart)= 0.00026719 RMS(Int)= 0.01193062 Iteration 11 RMS(Cart)= 0.00026194 RMS(Int)= 0.01181620 Iteration 12 RMS(Cart)= 0.00025684 RMS(Int)= 0.01170405 Iteration 13 RMS(Cart)= 0.00025191 RMS(Int)= 0.01159410 Iteration 14 RMS(Cart)= 0.00024711 RMS(Int)= 0.01148629 Iteration 15 RMS(Cart)= 0.00024246 RMS(Int)= 0.01138055 Iteration 16 RMS(Cart)= 0.00023794 RMS(Int)= 0.01127682 Iteration 17 RMS(Cart)= 0.00023355 RMS(Int)= 0.01117505 Iteration 18 RMS(Cart)= 0.00022928 RMS(Int)= 0.01107517 Iteration 19 RMS(Cart)= 0.00022513 RMS(Int)= 0.01097714 Iteration 20 RMS(Cart)= 0.00022110 RMS(Int)= 0.01088089 Iteration 21 RMS(Cart)= 0.00021718 RMS(Int)= 0.01078639 Iteration 22 RMS(Cart)= 0.00021337 RMS(Int)= 0.01069358 Iteration 23 RMS(Cart)= 0.00020965 RMS(Int)= 0.01060241 Iteration 24 RMS(Cart)= 0.00020604 RMS(Int)= 0.01051285 Iteration 25 RMS(Cart)= 0.00020252 RMS(Int)= 0.01042484 Iteration 26 RMS(Cart)= 0.00019909 RMS(Int)= 0.01033835 Iteration 27 RMS(Cart)= 0.00019575 RMS(Int)= 0.01025334 Iteration 28 RMS(Cart)= 0.00019250 RMS(Int)= 0.01016977 Iteration 29 RMS(Cart)= 0.00018933 RMS(Int)= 0.01008760 Iteration 30 RMS(Cart)= 0.00018624 RMS(Int)= 0.01000679 Iteration 31 RMS(Cart)= 0.00018323 RMS(Int)= 0.00992732 Iteration 32 RMS(Cart)= 0.00018029 RMS(Int)= 0.00984914 Iteration 33 RMS(Cart)= 0.00017742 RMS(Int)= 0.00977223 Iteration 34 RMS(Cart)= 0.00017462 RMS(Int)= 0.00969655 Iteration 35 RMS(Cart)= 0.00017189 RMS(Int)= 0.00962208 Iteration 36 RMS(Cart)= 0.00016923 RMS(Int)= 0.00954878 Iteration 37 RMS(Cart)= 0.00016662 RMS(Int)= 0.00947663 Iteration 38 RMS(Cart)= 0.00016408 RMS(Int)= 0.00940560 Iteration 39 RMS(Cart)= 0.00016160 RMS(Int)= 0.00933566 Iteration 40 RMS(Cart)= 0.00015917 RMS(Int)= 0.00926679 Iteration 41 RMS(Cart)= 0.00015680 RMS(Int)= 0.00919896 Iteration 42 RMS(Cart)= 0.00015449 RMS(Int)= 0.00913214 Iteration 43 RMS(Cart)= 0.00015222 RMS(Int)= 0.00906633 Iteration 44 RMS(Cart)= 0.00015001 RMS(Int)= 0.00900148 Iteration 45 RMS(Cart)= 0.00014784 RMS(Int)= 0.00893759 Iteration 46 RMS(Cart)= 0.00014573 RMS(Int)= 0.00887463 Iteration 47 RMS(Cart)= 0.00014365 RMS(Int)= 0.00881257 Iteration 48 RMS(Cart)= 0.00014163 RMS(Int)= 0.00875140 Iteration 49 RMS(Cart)= 0.00013964 RMS(Int)= 0.00869111 Iteration 50 RMS(Cart)= 0.00013770 RMS(Int)= 0.00863166 Iteration 51 RMS(Cart)= 0.00013580 RMS(Int)= 0.00857305 Iteration 52 RMS(Cart)= 0.00013394 RMS(Int)= 0.00851525 Iteration 53 RMS(Cart)= 0.00013212 RMS(Int)= 0.00845825 Iteration 54 RMS(Cart)= 0.00013034 RMS(Int)= 0.00840203 Iteration 55 RMS(Cart)= 0.00012859 RMS(Int)= 0.00834657 Iteration 56 RMS(Cart)= 0.00012688 RMS(Int)= 0.00829186 Iteration 57 RMS(Cart)= 0.00012520 RMS(Int)= 0.00823789 Iteration 58 RMS(Cart)= 0.00012356 RMS(Int)= 0.00818464 Iteration 59 RMS(Cart)= 0.00012195 RMS(Int)= 0.00813208 Iteration 60 RMS(Cart)= 0.00012037 RMS(Int)= 0.00808022 Iteration 61 RMS(Cart)= 0.00011882 RMS(Int)= 0.00802904 Iteration 62 RMS(Cart)= 0.00011730 RMS(Int)= 0.00797852 Iteration 63 RMS(Cart)= 0.00011581 RMS(Int)= 0.00792864 Iteration 64 RMS(Cart)= 0.00011435 RMS(Int)= 0.00787941 Iteration 65 RMS(Cart)= 0.00011292 RMS(Int)= 0.00783080 Iteration 66 RMS(Cart)= 0.00011151 RMS(Int)= 0.00778280 Iteration 67 RMS(Cart)= 0.00011013 RMS(Int)= 0.00773540 Iteration 68 RMS(Cart)= 0.00010878 RMS(Int)= 0.00768859 Iteration 69 RMS(Cart)= 0.00010745 RMS(Int)= 0.00764236 Iteration 70 RMS(Cart)= 0.00010615 RMS(Int)= 0.00759670 Iteration 71 RMS(Cart)= 0.00010487 RMS(Int)= 0.00755159 Iteration 72 RMS(Cart)= 0.00010361 RMS(Int)= 0.00750703 Iteration 73 RMS(Cart)= 0.00010238 RMS(Int)= 0.00746301 Iteration 74 RMS(Cart)= 0.00010117 RMS(Int)= 0.00741951 Iteration 75 RMS(Cart)= 0.00009998 RMS(Int)= 0.00737653 Iteration 76 RMS(Cart)= 0.00009881 RMS(Int)= 0.00733406 Iteration 77 RMS(Cart)= 0.00009766 RMS(Int)= 0.00729208 Iteration 78 RMS(Cart)= 0.00009654 RMS(Int)= 0.00725060 Iteration 79 RMS(Cart)= 0.00009543 RMS(Int)= 0.00720959 Iteration 80 RMS(Cart)= 0.00009434 RMS(Int)= 0.00716906 Iteration 81 RMS(Cart)= 0.00009327 RMS(Int)= 0.00712900 Iteration 82 RMS(Cart)= 0.00009222 RMS(Int)= 0.00708939 Iteration 83 RMS(Cart)= 0.00009118 RMS(Int)= 0.00705022 Iteration 84 RMS(Cart)= 0.00009017 RMS(Int)= 0.00701150 Iteration 85 RMS(Cart)= 0.00008917 RMS(Int)= 0.00697321 Iteration 86 RMS(Cart)= 0.00008818 RMS(Int)= 0.00693535 Iteration 87 RMS(Cart)= 0.00008722 RMS(Int)= 0.00689790 Iteration 88 RMS(Cart)= 0.00008626 RMS(Int)= 0.00686087 Iteration 89 RMS(Cart)= 0.00008533 RMS(Int)= 0.00682424 Iteration 90 RMS(Cart)= 0.00008441 RMS(Int)= 0.00678800 Iteration 91 RMS(Cart)= 0.00008350 RMS(Int)= 0.00675216 Iteration 92 RMS(Cart)= 0.00008261 RMS(Int)= 0.00671670 Iteration 93 RMS(Cart)= 0.00001873 RMS(Int)= 0.00670869 Iteration 94 RMS(Cart)= 0.00001869 RMS(Int)= 0.00670071 Iteration 95 RMS(Cart)= 0.00001864 RMS(Int)= 0.00669274 Iteration 96 RMS(Cart)= 0.00001860 RMS(Int)= 0.00668480 Iteration 97 RMS(Cart)= 0.00001855 RMS(Int)= 0.00667687 Iteration 98 RMS(Cart)= 0.00001851 RMS(Int)= 0.00666896 Iteration 99 RMS(Cart)= 0.00001846 RMS(Int)= 0.00666107 Iteration100 RMS(Cart)= 0.00001842 RMS(Int)= 0.00665320 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 4.88D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00293754 RMS(Int)= 0.01162888 Iteration 2 RMS(Cart)= 0.00025014 RMS(Int)= 0.01151910 Iteration 3 RMS(Cart)= 0.00024532 RMS(Int)= 0.01141148 Iteration 4 RMS(Cart)= 0.00024065 RMS(Int)= 0.01130595 Iteration 5 RMS(Cart)= 0.00023612 RMS(Int)= 0.01120245 Iteration 6 RMS(Cart)= 0.00023172 RMS(Int)= 0.01110091 Iteration 7 RMS(Cart)= 0.00022744 RMS(Int)= 0.01100129 Iteration 8 RMS(Cart)= 0.00022329 RMS(Int)= 0.01090353 Iteration 9 RMS(Cart)= 0.00021925 RMS(Int)= 0.01080756 Iteration 10 RMS(Cart)= 0.00021533 RMS(Int)= 0.01071335 Iteration 11 RMS(Cart)= 0.00021151 RMS(Int)= 0.01062084 Iteration 12 RMS(Cart)= 0.00020780 RMS(Int)= 0.01052998 Iteration 13 RMS(Cart)= 0.00020419 RMS(Int)= 0.01044073 Iteration 14 RMS(Cart)= 0.00020067 RMS(Int)= 0.01035305 Iteration 15 RMS(Cart)= 0.00019725 RMS(Int)= 0.01026689 Iteration 16 RMS(Cart)= 0.00019392 RMS(Int)= 0.01018222 Iteration 17 RMS(Cart)= 0.00019067 RMS(Int)= 0.01009899 Iteration 18 RMS(Cart)= 0.00018751 RMS(Int)= 0.01001716 Iteration 19 RMS(Cart)= 0.00018443 RMS(Int)= 0.00993670 Iteration 20 RMS(Cart)= 0.00018142 RMS(Int)= 0.00985758 Iteration 21 RMS(Cart)= 0.00017849 RMS(Int)= 0.00977976 Iteration 22 RMS(Cart)= 0.00017564 RMS(Int)= 0.00970320 Iteration 23 RMS(Cart)= 0.00017285 RMS(Int)= 0.00962789 Iteration 24 RMS(Cart)= 0.00017013 RMS(Int)= 0.00955377 Iteration 25 RMS(Cart)= 0.00016748 RMS(Int)= 0.00948083 Iteration 26 RMS(Cart)= 0.00016489 RMS(Int)= 0.00940904 Iteration 27 RMS(Cart)= 0.00016236 RMS(Int)= 0.00933837 Iteration 28 RMS(Cart)= 0.00015989 RMS(Int)= 0.00926880 Iteration 29 RMS(Cart)= 0.00015748 RMS(Int)= 0.00920029 Iteration 30 RMS(Cart)= 0.00015513 RMS(Int)= 0.00913282 Iteration 31 RMS(Cart)= 0.00015282 RMS(Int)= 0.00906637 Iteration 32 RMS(Cart)= 0.00015057 RMS(Int)= 0.00900091 Iteration 33 RMS(Cart)= 0.00014837 RMS(Int)= 0.00893643 Iteration 34 RMS(Cart)= 0.00014622 RMS(Int)= 0.00887289 Iteration 35 RMS(Cart)= 0.00014412 RMS(Int)= 0.00881028 Iteration 36 RMS(Cart)= 0.00014207 RMS(Int)= 0.00874859 Iteration 37 RMS(Cart)= 0.00014005 RMS(Int)= 0.00868777 Iteration 38 RMS(Cart)= 0.00013809 RMS(Int)= 0.00862783 Iteration 39 RMS(Cart)= 0.00013616 RMS(Int)= 0.00856874 Iteration 40 RMS(Cart)= 0.00013428 RMS(Int)= 0.00851047 Iteration 41 RMS(Cart)= 0.00013243 RMS(Int)= 0.00845302 Iteration 42 RMS(Cart)= 0.00013063 RMS(Int)= 0.00839637 Iteration 43 RMS(Cart)= 0.00012886 RMS(Int)= 0.00834049 Iteration 44 RMS(Cart)= 0.00012712 RMS(Int)= 0.00828538 Iteration 45 RMS(Cart)= 0.00012543 RMS(Int)= 0.00823101 Iteration 46 RMS(Cart)= 0.00012377 RMS(Int)= 0.00817737 Iteration 47 RMS(Cart)= 0.00012214 RMS(Int)= 0.00812445 Iteration 48 RMS(Cart)= 0.00012054 RMS(Int)= 0.00807223 Iteration 49 RMS(Cart)= 0.00011898 RMS(Int)= 0.00802070 Iteration 50 RMS(Cart)= 0.00011744 RMS(Int)= 0.00796985 Iteration 51 RMS(Cart)= 0.00011594 RMS(Int)= 0.00791965 Iteration 52 RMS(Cart)= 0.00011447 RMS(Int)= 0.00787010 Iteration 53 RMS(Cart)= 0.00011302 RMS(Int)= 0.00782119 Iteration 54 RMS(Cart)= 0.00011161 RMS(Int)= 0.00777290 Iteration 55 RMS(Cart)= 0.00011021 RMS(Int)= 0.00772521 Iteration 56 RMS(Cart)= 0.00010885 RMS(Int)= 0.00767813 Iteration 57 RMS(Cart)= 0.00010751 RMS(Int)= 0.00763163 Iteration 58 RMS(Cart)= 0.00010620 RMS(Int)= 0.00758571 Iteration 59 RMS(Cart)= 0.00010491 RMS(Int)= 0.00754036 Iteration 60 RMS(Cart)= 0.00010365 RMS(Int)= 0.00749555 Iteration 61 RMS(Cart)= 0.00010240 RMS(Int)= 0.00745130 Iteration 62 RMS(Cart)= 0.00010118 RMS(Int)= 0.00740757 Iteration 63 RMS(Cart)= 0.00009999 RMS(Int)= 0.00736437 Iteration 64 RMS(Cart)= 0.00009881 RMS(Int)= 0.00732169 Iteration 65 RMS(Cart)= 0.00009766 RMS(Int)= 0.00727951 Iteration 66 RMS(Cart)= 0.00009652 RMS(Int)= 0.00723783 Iteration 67 RMS(Cart)= 0.00009541 RMS(Int)= 0.00719663 Iteration 68 RMS(Cart)= 0.00009431 RMS(Int)= 0.00715592 Iteration 69 RMS(Cart)= 0.00009324 RMS(Int)= 0.00711567 Iteration 70 RMS(Cart)= 0.00009218 RMS(Int)= 0.00707589 Iteration 71 RMS(Cart)= 0.00009114 RMS(Int)= 0.00703656 Iteration 72 RMS(Cart)= 0.00009012 RMS(Int)= 0.00699768 Iteration 73 RMS(Cart)= 0.00008912 RMS(Int)= 0.00695923 Iteration 74 RMS(Cart)= 0.00008813 RMS(Int)= 0.00692122 Iteration 75 RMS(Cart)= 0.00008716 RMS(Int)= 0.00688363 Iteration 76 RMS(Cart)= 0.00008621 RMS(Int)= 0.00684645 Iteration 77 RMS(Cart)= 0.00008527 RMS(Int)= 0.00680969 Iteration 78 RMS(Cart)= 0.00008435 RMS(Int)= 0.00677333 Iteration 79 RMS(Cart)= 0.00008344 RMS(Int)= 0.00673736 Iteration 80 RMS(Cart)= 0.00008255 RMS(Int)= 0.00670179 Iteration 81 RMS(Cart)= 0.00008167 RMS(Int)= 0.00666659 Iteration 82 RMS(Cart)= 0.00008080 RMS(Int)= 0.00663178 Iteration 83 RMS(Cart)= 0.00007995 RMS(Int)= 0.00659733 Iteration 84 RMS(Cart)= 0.00007912 RMS(Int)= 0.00656325 Iteration 85 RMS(Cart)= 0.00007829 RMS(Int)= 0.00652953 Iteration 86 RMS(Cart)= 0.00007748 RMS(Int)= 0.00649616 Iteration 87 RMS(Cart)= 0.00007669 RMS(Int)= 0.00646314 Iteration 88 RMS(Cart)= 0.00007590 RMS(Int)= 0.00643046 Iteration 89 RMS(Cart)= 0.00007513 RMS(Int)= 0.00639812 Iteration 90 RMS(Cart)= 0.00007437 RMS(Int)= 0.00636610 Iteration 91 RMS(Cart)= 0.00007362 RMS(Int)= 0.00633442 Iteration 92 RMS(Cart)= 0.00007288 RMS(Int)= 0.00630306 Iteration 93 RMS(Cart)= 0.00007215 RMS(Int)= 0.00627201 Iteration 94 RMS(Cart)= 0.00007144 RMS(Int)= 0.00624127 Iteration 95 RMS(Cart)= 0.00007073 RMS(Int)= 0.00621084 Iteration 96 RMS(Cart)= 0.00007004 RMS(Int)= 0.00618071 Iteration 97 RMS(Cart)= 0.00006935 RMS(Int)= 0.00615088 Iteration 98 RMS(Cart)= 0.00006868 RMS(Int)= 0.00612135 Iteration 99 RMS(Cart)= 0.00006802 RMS(Int)= 0.00609210 Iteration100 RMS(Cart)= 0.00006736 RMS(Int)= 0.00606313 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 4.23D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00257035 RMS(Int)= 0.01018036 Iteration 2 RMS(Cart)= 0.00019303 RMS(Int)= 0.01009560 Iteration 3 RMS(Cart)= 0.00018972 RMS(Int)= 0.01001233 Iteration 4 RMS(Cart)= 0.00018650 RMS(Int)= 0.00993049 Iteration 5 RMS(Cart)= 0.00018337 RMS(Int)= 0.00985004 Iteration 6 RMS(Cart)= 0.00018032 RMS(Int)= 0.00977097 Iteration 7 RMS(Cart)= 0.00017734 RMS(Int)= 0.00969321 Iteration 8 RMS(Cart)= 0.00017445 RMS(Int)= 0.00961675 Iteration 9 RMS(Cart)= 0.00017162 RMS(Int)= 0.00954155 Iteration 10 RMS(Cart)= 0.00016887 RMS(Int)= 0.00946758 Iteration 11 RMS(Cart)= 0.00016619 RMS(Int)= 0.00939480 Iteration 12 RMS(Cart)= 0.00016357 RMS(Int)= 0.00932318 Iteration 13 RMS(Cart)= 0.00016102 RMS(Int)= 0.00925271 Iteration 14 RMS(Cart)= 0.00015853 RMS(Int)= 0.00918334 Iteration 15 RMS(Cart)= 0.00015609 RMS(Int)= 0.00911505 Iteration 16 RMS(Cart)= 0.00015372 RMS(Int)= 0.00904782 Iteration 17 RMS(Cart)= 0.00015140 RMS(Int)= 0.00898162 Iteration 18 RMS(Cart)= 0.00014914 RMS(Int)= 0.00891642 Iteration 19 RMS(Cart)= 0.00014693 RMS(Int)= 0.00885221 Iteration 20 RMS(Cart)= 0.00014476 RMS(Int)= 0.00878896 Iteration 21 RMS(Cart)= 0.00014265 RMS(Int)= 0.00872665 Iteration 22 RMS(Cart)= 0.00014059 RMS(Int)= 0.00866525 Iteration 23 RMS(Cart)= 0.00013857 RMS(Int)= 0.00860474 Iteration 24 RMS(Cart)= 0.00013660 RMS(Int)= 0.00854511 Iteration 25 RMS(Cart)= 0.00013467 RMS(Int)= 0.00848634 Iteration 26 RMS(Cart)= 0.00013278 RMS(Int)= 0.00842841 Iteration 27 RMS(Cart)= 0.00013093 RMS(Int)= 0.00837129 Iteration 28 RMS(Cart)= 0.00012912 RMS(Int)= 0.00831497 Iteration 29 RMS(Cart)= 0.00012735 RMS(Int)= 0.00825944 Iteration 30 RMS(Cart)= 0.00012562 RMS(Int)= 0.00820467 Iteration 31 RMS(Cart)= 0.00012392 RMS(Int)= 0.00815066 Iteration 32 RMS(Cart)= 0.00012226 RMS(Int)= 0.00809737 Iteration 33 RMS(Cart)= 0.00012064 RMS(Int)= 0.00804481 Iteration 34 RMS(Cart)= 0.00011904 RMS(Int)= 0.00799295 Iteration 35 RMS(Cart)= 0.00011748 RMS(Int)= 0.00794178 Iteration 36 RMS(Cart)= 0.00011595 RMS(Int)= 0.00789129 Iteration 37 RMS(Cart)= 0.00011446 RMS(Int)= 0.00784146 Iteration 38 RMS(Cart)= 0.00011299 RMS(Int)= 0.00779228 Iteration 39 RMS(Cart)= 0.00011155 RMS(Int)= 0.00774373 Iteration 40 RMS(Cart)= 0.00011014 RMS(Int)= 0.00769581 Iteration 41 RMS(Cart)= 0.00010875 RMS(Int)= 0.00764849 Iteration 42 RMS(Cart)= 0.00010739 RMS(Int)= 0.00760178 Iteration 43 RMS(Cart)= 0.00010606 RMS(Int)= 0.00755565 Iteration 44 RMS(Cart)= 0.00010476 RMS(Int)= 0.00751010 Iteration 45 RMS(Cart)= 0.00010347 RMS(Int)= 0.00746512 Iteration 46 RMS(Cart)= 0.00010222 RMS(Int)= 0.00742069 Iteration 47 RMS(Cart)= 0.00010098 RMS(Int)= 0.00737680 Iteration 48 RMS(Cart)= 0.00009977 RMS(Int)= 0.00733344 Iteration 49 RMS(Cart)= 0.00009858 RMS(Int)= 0.00729061 Iteration 50 RMS(Cart)= 0.00009741 RMS(Int)= 0.00724830 Iteration 51 RMS(Cart)= 0.00009627 RMS(Int)= 0.00720648 Iteration 52 RMS(Cart)= 0.00009514 RMS(Int)= 0.00716517 Iteration 53 RMS(Cart)= 0.00009404 RMS(Int)= 0.00712434 Iteration 54 RMS(Cart)= 0.00009295 RMS(Int)= 0.00708399 Iteration 55 RMS(Cart)= 0.00009188 RMS(Int)= 0.00704410 Iteration 56 RMS(Cart)= 0.00009084 RMS(Int)= 0.00700468 Iteration 57 RMS(Cart)= 0.00008981 RMS(Int)= 0.00696571 Iteration 58 RMS(Cart)= 0.00008879 RMS(Int)= 0.00692718 Iteration 59 RMS(Cart)= 0.00008780 RMS(Int)= 0.00688909 Iteration 60 RMS(Cart)= 0.00008682 RMS(Int)= 0.00685144 Iteration 61 RMS(Cart)= 0.00008586 RMS(Int)= 0.00681420 Iteration 62 RMS(Cart)= 0.00008492 RMS(Int)= 0.00677738 Iteration 63 RMS(Cart)= 0.00008399 RMS(Int)= 0.00674096 Iteration 64 RMS(Cart)= 0.00008308 RMS(Int)= 0.00670495 Iteration 65 RMS(Cart)= 0.00008218 RMS(Int)= 0.00666933 Iteration 66 RMS(Cart)= 0.00008129 RMS(Int)= 0.00663409 Iteration 67 RMS(Cart)= 0.00008043 RMS(Int)= 0.00659924 Iteration 68 RMS(Cart)= 0.00007957 RMS(Int)= 0.00656477 Iteration 69 RMS(Cart)= 0.00007873 RMS(Int)= 0.00653066 Iteration 70 RMS(Cart)= 0.00007790 RMS(Int)= 0.00649691 Iteration 71 RMS(Cart)= 0.00007709 RMS(Int)= 0.00646353 Iteration 72 RMS(Cart)= 0.00007629 RMS(Int)= 0.00643049 Iteration 73 RMS(Cart)= 0.00007550 RMS(Int)= 0.00639780 Iteration 74 RMS(Cart)= 0.00007472 RMS(Int)= 0.00636544 Iteration 75 RMS(Cart)= 0.00007396 RMS(Int)= 0.00633343 Iteration 76 RMS(Cart)= 0.00007321 RMS(Int)= 0.00630174 Iteration 77 RMS(Cart)= 0.00007247 RMS(Int)= 0.00627037 Iteration 78 RMS(Cart)= 0.00007174 RMS(Int)= 0.00623933 Iteration 79 RMS(Cart)= 0.00007102 RMS(Int)= 0.00620860 Iteration 80 RMS(Cart)= 0.00007032 RMS(Int)= 0.00617817 Iteration 81 RMS(Cart)= 0.00006962 RMS(Int)= 0.00614806 Iteration 82 RMS(Cart)= 0.00006894 RMS(Int)= 0.00611824 Iteration 83 RMS(Cart)= 0.00006826 RMS(Int)= 0.00608872 Iteration 84 RMS(Cart)= 0.00006759 RMS(Int)= 0.00605949 Iteration 85 RMS(Cart)= 0.00006694 RMS(Int)= 0.00603054 Iteration 86 RMS(Cart)= 0.00006629 RMS(Int)= 0.00600188 Iteration 87 RMS(Cart)= 0.00006566 RMS(Int)= 0.00597349 Iteration 88 RMS(Cart)= 0.00006503 RMS(Int)= 0.00594538 Iteration 89 RMS(Cart)= 0.00006441 RMS(Int)= 0.00591754 Iteration 90 RMS(Cart)= 0.00006380 RMS(Int)= 0.00588997 Iteration 91 RMS(Cart)= 0.00006320 RMS(Int)= 0.00586265 Iteration 92 RMS(Cart)= 0.00006261 RMS(Int)= 0.00583560 Iteration 93 RMS(Cart)= 0.00006203 RMS(Int)= 0.00580880 Iteration 94 RMS(Cart)= 0.00006146 RMS(Int)= 0.00578225 Iteration 95 RMS(Cart)= 0.00006089 RMS(Int)= 0.00575595 Iteration 96 RMS(Cart)= 0.00006033 RMS(Int)= 0.00572989 Iteration 97 RMS(Cart)= 0.00005978 RMS(Int)= 0.00570408 Iteration 98 RMS(Cart)= 0.00005924 RMS(Int)= 0.00567850 Iteration 99 RMS(Cart)= 0.00005870 RMS(Int)= 0.00565315 Iteration100 RMS(Cart)= 0.00005817 RMS(Int)= 0.00562804 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 3.50D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00220316 RMS(Int)= 0.00873022 Iteration 2 RMS(Cart)= 0.00014967 RMS(Int)= 0.00866446 Iteration 3 RMS(Cart)= 0.00014722 RMS(Int)= 0.00859979 Iteration 4 RMS(Cart)= 0.00014482 RMS(Int)= 0.00853619 Iteration 5 RMS(Cart)= 0.00014249 RMS(Int)= 0.00847363 Iteration 6 RMS(Cart)= 0.00014023 RMS(Int)= 0.00841207 Iteration 7 RMS(Cart)= 0.00013802 RMS(Int)= 0.00835150 Iteration 8 RMS(Cart)= 0.00013587 RMS(Int)= 0.00829189 Iteration 9 RMS(Cart)= 0.00013377 RMS(Int)= 0.00823321 Iteration 10 RMS(Cart)= 0.00013172 RMS(Int)= 0.00817544 Iteration 11 RMS(Cart)= 0.00012973 RMS(Int)= 0.00811856 Iteration 12 RMS(Cart)= 0.00012779 RMS(Int)= 0.00806254 Iteration 13 RMS(Cart)= 0.00012589 RMS(Int)= 0.00800737 Iteration 14 RMS(Cart)= 0.00012404 RMS(Int)= 0.00795301 Iteration 15 RMS(Cart)= 0.00012223 RMS(Int)= 0.00789947 Iteration 16 RMS(Cart)= 0.00012046 RMS(Int)= 0.00784670 Iteration 17 RMS(Cart)= 0.00011874 RMS(Int)= 0.00779470 Iteration 18 RMS(Cart)= 0.00011706 RMS(Int)= 0.00774345 Iteration 19 RMS(Cart)= 0.00011541 RMS(Int)= 0.00769293 Iteration 20 RMS(Cart)= 0.00011380 RMS(Int)= 0.00764312 Iteration 21 RMS(Cart)= 0.00011223 RMS(Int)= 0.00759401 Iteration 22 RMS(Cart)= 0.00011069 RMS(Int)= 0.00754558 Iteration 23 RMS(Cart)= 0.00010919 RMS(Int)= 0.00749781 Iteration 24 RMS(Cart)= 0.00010772 RMS(Int)= 0.00745070 Iteration 25 RMS(Cart)= 0.00010628 RMS(Int)= 0.00740423 Iteration 26 RMS(Cart)= 0.00010487 RMS(Int)= 0.00735838 Iteration 27 RMS(Cart)= 0.00010349 RMS(Int)= 0.00731314 Iteration 28 RMS(Cart)= 0.00010214 RMS(Int)= 0.00726849 Iteration 29 RMS(Cart)= 0.00010082 RMS(Int)= 0.00722444 Iteration 30 RMS(Cart)= 0.00009953 RMS(Int)= 0.00718095 Iteration 31 RMS(Cart)= 0.00009826 RMS(Int)= 0.00713803 Iteration 32 RMS(Cart)= 0.00009702 RMS(Int)= 0.00709565 Iteration 33 RMS(Cart)= 0.00009580 RMS(Int)= 0.00705381 Iteration 34 RMS(Cart)= 0.00009461 RMS(Int)= 0.00701250 Iteration 35 RMS(Cart)= 0.00009344 RMS(Int)= 0.00697171 Iteration 36 RMS(Cart)= 0.00009230 RMS(Int)= 0.00693142 Iteration 37 RMS(Cart)= 0.00009117 RMS(Int)= 0.00689163 Iteration 38 RMS(Cart)= 0.00009007 RMS(Int)= 0.00685233 Iteration 39 RMS(Cart)= 0.00008899 RMS(Int)= 0.00681350 Iteration 40 RMS(Cart)= 0.00008793 RMS(Int)= 0.00677514 Iteration 41 RMS(Cart)= 0.00008689 RMS(Int)= 0.00673724 Iteration 42 RMS(Cart)= 0.00008587 RMS(Int)= 0.00669979 Iteration 43 RMS(Cart)= 0.00008487 RMS(Int)= 0.00666278 Iteration 44 RMS(Cart)= 0.00008388 RMS(Int)= 0.00662621 Iteration 45 RMS(Cart)= 0.00008292 RMS(Int)= 0.00659006 Iteration 46 RMS(Cart)= 0.00008197 RMS(Int)= 0.00655433 Iteration 47 RMS(Cart)= 0.00008104 RMS(Int)= 0.00651901 Iteration 48 RMS(Cart)= 0.00008013 RMS(Int)= 0.00648409 Iteration 49 RMS(Cart)= 0.00007923 RMS(Int)= 0.00644957 Iteration 50 RMS(Cart)= 0.00007835 RMS(Int)= 0.00641544 Iteration 51 RMS(Cart)= 0.00007748 RMS(Int)= 0.00638168 Iteration 52 RMS(Cart)= 0.00007663 RMS(Int)= 0.00634831 Iteration 53 RMS(Cart)= 0.00007579 RMS(Int)= 0.00631530 Iteration 54 RMS(Cart)= 0.00007497 RMS(Int)= 0.00628265 Iteration 55 RMS(Cart)= 0.00007416 RMS(Int)= 0.00625036 Iteration 56 RMS(Cart)= 0.00007337 RMS(Int)= 0.00621842 Iteration 57 RMS(Cart)= 0.00007259 RMS(Int)= 0.00618682 Iteration 58 RMS(Cart)= 0.00007182 RMS(Int)= 0.00615556 Iteration 59 RMS(Cart)= 0.00007107 RMS(Int)= 0.00612464 Iteration 60 RMS(Cart)= 0.00007032 RMS(Int)= 0.00609404 Iteration 61 RMS(Cart)= 0.00006959 RMS(Int)= 0.00606376 Iteration 62 RMS(Cart)= 0.00006888 RMS(Int)= 0.00603380 Iteration 63 RMS(Cart)= 0.00006817 RMS(Int)= 0.00600414 Iteration 64 RMS(Cart)= 0.00006747 RMS(Int)= 0.00597480 Iteration 65 RMS(Cart)= 0.00006679 RMS(Int)= 0.00594575 Iteration 66 RMS(Cart)= 0.00006611 RMS(Int)= 0.00591700 Iteration 67 RMS(Cart)= 0.00006545 RMS(Int)= 0.00588854 Iteration 68 RMS(Cart)= 0.00006480 RMS(Int)= 0.00586037 Iteration 69 RMS(Cart)= 0.00006416 RMS(Int)= 0.00583248 Iteration 70 RMS(Cart)= 0.00006352 RMS(Int)= 0.00580487 Iteration 71 RMS(Cart)= 0.00006290 RMS(Int)= 0.00577754 Iteration 72 RMS(Cart)= 0.00006229 RMS(Int)= 0.00575047 Iteration 73 RMS(Cart)= 0.00006168 RMS(Int)= 0.00572366 Iteration 74 RMS(Cart)= 0.00006109 RMS(Int)= 0.00569712 Iteration 75 RMS(Cart)= 0.00006050 RMS(Int)= 0.00567084 Iteration 76 RMS(Cart)= 0.00005993 RMS(Int)= 0.00564480 Iteration 77 RMS(Cart)= 0.00005936 RMS(Int)= 0.00561902 Iteration 78 RMS(Cart)= 0.00005880 RMS(Int)= 0.00559349 Iteration 79 RMS(Cart)= 0.00005825 RMS(Int)= 0.00556819 Iteration 80 RMS(Cart)= 0.00005770 RMS(Int)= 0.00554313 Iteration 81 RMS(Cart)= 0.00005717 RMS(Int)= 0.00551831 Iteration 82 RMS(Cart)= 0.00005664 RMS(Int)= 0.00549372 Iteration 83 RMS(Cart)= 0.00005612 RMS(Int)= 0.00546936 Iteration 84 RMS(Cart)= 0.00005560 RMS(Int)= 0.00544523 Iteration 85 RMS(Cart)= 0.00005510 RMS(Int)= 0.00542131 Iteration 86 RMS(Cart)= 0.00005460 RMS(Int)= 0.00539762 Iteration 87 RMS(Cart)= 0.00005411 RMS(Int)= 0.00537414 Iteration 88 RMS(Cart)= 0.00005362 RMS(Int)= 0.00535087 Iteration 89 RMS(Cart)= 0.00005315 RMS(Int)= 0.00532781 Iteration 90 RMS(Cart)= 0.00005267 RMS(Int)= 0.00530496 Iteration 91 RMS(Cart)= 0.00005221 RMS(Int)= 0.00528231 Iteration 92 RMS(Cart)= 0.00005175 RMS(Int)= 0.00525986 Iteration 93 RMS(Cart)= 0.00005130 RMS(Int)= 0.00523761 Iteration 94 RMS(Cart)= 0.00005085 RMS(Int)= 0.00521556 Iteration 95 RMS(Cart)= 0.00005041 RMS(Int)= 0.00519369 Iteration 96 RMS(Cart)= 0.00004998 RMS(Int)= 0.00517202 Iteration 97 RMS(Cart)= 0.00004955 RMS(Int)= 0.00515054 Iteration 98 RMS(Cart)= 0.00004913 RMS(Int)= 0.00512924 Iteration 99 RMS(Cart)= 0.00004871 RMS(Int)= 0.00510812 Iteration100 RMS(Cart)= 0.00004830 RMS(Int)= 0.00508719 New curvilinear step not converged. ITry= 5 IFail=1 DXMaxC= 2.83D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00283839 RMS(Int)= 0.00681332 Iteration 2 RMS(Cart)= 0.00285437 RMS(Int)= 0.00552367 Iteration 3 RMS(Cart)= 0.00291409 RMS(Int)= 0.00421637 Iteration 4 RMS(Cart)= 0.00303555 RMS(Int)= 0.00286769 Iteration 5 RMS(Cart)= 0.00324543 RMS(Int)= 0.00146029 Iteration 6 RMS(Cart)= 0.00323482 RMS(Int)= 0.00031635 Iteration 7 RMS(Cart)= 0.00041991 RMS(Int)= 0.00008191 Iteration 8 RMS(Cart)= 0.00006632 RMS(Int)= 0.00007748 Iteration 9 RMS(Cart)= 0.00000015 RMS(Int)= 0.00007748 ITry= 6 IFail=0 DXMaxC= 5.02D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53345 0.00257 0.00000 0.00606 0.00303 2.53648 R2 2.04006 0.00023 0.00000 0.00094 0.00047 2.04053 R3 2.04989 0.00003 0.00000 -0.00028 -0.00014 2.04974 R4 2.80683 0.00107 0.00000 0.00474 0.00240 2.80923 R5 2.78423 0.00079 0.00000 -0.00013 -0.00007 2.78416 R6 2.53824 0.00046 0.00000 -0.00188 -0.00094 2.53730 R7 2.78294 0.00118 0.00000 0.00280 0.00143 2.78436 R8 9.10174 -0.00041 0.00000 -0.03624 -0.01812 9.08362 R9 2.03810 0.00063 0.00000 0.00210 0.00105 2.03915 R10 2.03800 0.00012 0.00000 0.00046 0.00023 2.03823 R11 2.05939 -0.00010 0.00000 0.00007 0.00004 2.05942 R12 2.54730 -0.00123 0.00000 -0.00331 -0.00168 2.54562 R13 2.54589 -0.00011 0.00000 -0.00144 -0.00071 2.54518 R14 2.05868 -0.00003 0.00000 0.00073 0.00037 2.05905 R15 2.75631 0.00019 0.00000 -0.00003 -0.00003 2.75627 R16 2.05683 -0.00003 0.00000 0.00015 0.00008 2.05691 R17 2.05614 0.00000 0.00000 -0.00016 -0.00008 2.05606 R18 2.64891 0.00079 0.00000 0.00528 0.00264 2.65155 R19 2.64136 0.00305 0.00000 0.01166 0.00583 2.64719 A1 2.15727 -0.00019 0.00000 -0.00321 -0.00162 2.15566 A2 2.16820 0.00020 0.00000 0.00203 0.00100 2.16920 A3 1.95753 0.00000 0.00000 0.00152 0.00075 1.95828 A4 2.14703 -0.00003 0.00000 -0.00265 -0.00136 2.14567 A5 2.09985 -0.00005 0.00000 -0.00539 -0.00273 2.09712 A6 2.03568 0.00010 0.00000 0.00849 0.00429 2.03997 A7 2.14674 -0.00061 0.00000 -0.00529 -0.00269 2.14406 A8 2.04178 -0.00073 0.00000 -0.01036 -0.00533 2.03645 A9 1.11948 0.00031 0.00000 -0.02414 -0.01232 1.10716 A10 2.09424 0.00136 0.00000 0.01605 0.00819 2.10244 A11 1.02739 -0.00093 0.00000 0.01902 0.00972 1.03711 A12 3.11817 0.00050 0.00000 0.04180 0.02105 3.13922 A13 2.15348 0.00000 0.00000 0.00078 0.00039 2.15387 A14 2.15463 -0.00001 0.00000 -0.00080 -0.00040 2.15423 A15 1.97507 0.00002 0.00000 0.00002 0.00001 1.97508 A16 2.03193 -0.00010 0.00000 -0.00141 -0.00070 2.03124 A17 2.12881 0.00022 0.00000 0.00162 0.00079 2.12960 A18 2.12237 -0.00012 0.00000 -0.00020 -0.00009 2.12228 A19 2.12622 0.00013 0.00000 0.00789 0.00399 2.13022 A20 2.03497 -0.00024 0.00000 -0.00859 -0.00432 2.03065 A21 2.12193 0.00011 0.00000 0.00077 0.00036 2.12228 A22 2.10465 0.00024 0.00000 0.00113 0.00057 2.10522 A23 2.13062 -0.00010 0.00000 -0.00088 -0.00044 2.13018 A24 2.04791 -0.00013 0.00000 -0.00026 -0.00013 2.04778 A25 2.10502 0.00013 0.00000 -0.00284 -0.00146 2.10357 A26 2.12962 -0.00002 0.00000 0.00281 0.00142 2.13104 A27 2.04851 -0.00010 0.00000 0.00009 0.00006 2.04857 A28 2.48112 -0.00256 0.00000 -0.02551 -0.01275 2.46836 A29 2.24780 0.00064 0.00000 -0.02633 -0.01316 2.23464 D1 -3.14078 -0.00015 0.00000 -0.01823 -0.00913 3.13328 D2 0.04022 -0.00059 0.00000 -0.03233 -0.01616 0.02407 D3 -0.02098 0.00020 0.00000 0.00280 0.00139 -0.01959 D4 -3.12316 -0.00024 0.00000 -0.01130 -0.00564 -3.12880 D5 0.24850 0.00002 0.00000 -0.02852 -0.01431 0.23420 D6 -2.86210 -0.00095 0.00000 -0.04335 -0.02154 -2.88363 D7 0.26529 -0.00063 0.00000 -0.01702 -0.00872 0.25657 D8 -2.93115 0.00044 0.00000 -0.01518 -0.00764 -2.93879 D9 0.24143 -0.00053 0.00000 -0.03001 -0.01487 0.22657 D10 -2.91436 -0.00021 0.00000 -0.00368 -0.00205 -2.91641 D11 -0.18857 0.00040 0.00000 0.03344 0.01669 -0.17188 D12 2.94060 0.00042 0.00000 0.03367 0.01677 2.95738 D13 2.98999 -0.00001 0.00000 0.02043 0.01019 3.00018 D14 -0.16402 0.00001 0.00000 0.02066 0.01027 -0.15375 D15 -0.00006 -0.00008 0.00000 0.01744 0.00869 0.00863 D16 3.14130 -0.00032 0.00000 0.01662 0.00827 -3.13361 D17 3.10965 0.00088 0.00000 0.03224 0.01594 3.12559 D18 -0.03218 0.00064 0.00000 0.03141 0.01553 -0.01665 D19 -0.01771 0.00059 0.00000 0.00576 0.00309 -0.01461 D20 3.12365 0.00035 0.00000 0.00493 0.00268 3.12633 D21 -0.17585 0.00063 0.00000 0.02022 0.01000 -0.16585 D22 2.97780 0.00050 0.00000 0.01312 0.00648 2.98428 D23 2.99575 -0.00027 0.00000 0.00624 0.00315 2.99890 D24 -0.13379 -0.00040 0.00000 -0.00086 -0.00037 -0.13416 D25 -2.74032 0.00003 0.00000 -0.03273 -0.01640 -2.75672 D26 0.41333 -0.00009 0.00000 -0.03983 -0.01992 0.39341 D27 2.69979 -0.00050 0.00000 0.00533 0.00259 2.70238 D28 -0.45825 0.00012 0.00000 -0.00580 -0.00279 -0.46104 D29 -1.01260 -0.00005 0.00000 0.04665 0.02329 -0.98931 D30 0.00417 0.00027 0.00000 -0.00190 -0.00095 0.00322 D31 -3.12846 -0.00001 0.00000 -0.00992 -0.00493 -3.13339 D32 3.13270 0.00029 0.00000 -0.00166 -0.00087 3.13183 D33 0.00007 0.00001 0.00000 -0.00968 -0.00485 -0.00478 D34 0.01565 -0.00025 0.00000 0.00081 0.00041 0.01606 D35 -3.12868 -0.00020 0.00000 -0.00370 -0.00183 -3.13051 D36 -3.13860 -0.00012 0.00000 0.00821 0.00409 -3.13451 D37 0.00026 -0.00006 0.00000 0.00370 0.00185 0.00211 D38 0.07586 -0.00014 0.00000 -0.00989 -0.00491 0.07095 D39 -3.07429 0.00012 0.00000 -0.00222 -0.00110 -3.07539 D40 -3.06313 -0.00020 0.00000 -0.00559 -0.00277 -3.06590 D41 0.06991 0.00007 0.00000 0.00208 0.00104 0.07095 D42 1.80794 0.00001 0.00000 0.00352 0.00176 1.80970 Item Value Threshold Converged? Maximum Force 0.003053 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.050194 0.001800 NO RMS Displacement 0.018607 0.001200 NO Predicted change in Energy=-1.291694D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719578 0.091799 -1.475659 2 6 0 -0.481647 0.565786 -1.264738 3 6 0 -0.030970 1.895311 -1.753788 4 6 0 -0.880545 2.830193 -2.208779 5 1 0 0.143867 -1.164769 -0.081899 6 6 0 0.514435 -0.255634 -0.554992 7 6 0 1.421213 2.144537 -1.749015 8 6 0 2.288940 1.302815 -1.155250 9 6 0 1.816274 0.086679 -0.503339 10 1 0 1.757432 3.053930 -2.246197 11 1 0 3.360747 1.492147 -1.142982 12 1 0 2.554269 -0.522801 0.014046 13 16 0 -5.807311 2.031433 -1.716894 14 8 0 -4.769636 1.088969 -1.778490 15 8 0 -6.760580 2.665147 -2.524369 16 1 0 -2.054369 -0.875270 -1.131182 17 1 0 -2.500210 0.633220 -1.999114 18 1 0 -1.950137 2.692767 -2.247260 19 1 0 -0.563378 3.794860 -2.572325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342246 0.000000 3 C 2.486244 1.486579 0.000000 4 C 2.956390 2.485532 1.342683 0.000000 5 H 2.644610 2.187509 3.491400 4.640341 0.000000 6 C 2.441137 1.473312 2.522131 3.768727 1.089800 7 C 3.762050 2.519494 1.473421 2.445321 3.919489 8 C 4.199695 2.869033 2.468052 3.672661 3.441277 9 C 3.667108 2.467733 2.871773 4.208114 2.130887 10 H 4.632229 3.488208 2.187063 2.647712 5.008512 11 H 5.280279 3.954359 3.469779 4.573275 4.305045 12 H 4.567573 3.469452 3.956762 5.289751 2.496270 13 S 4.530997 5.542136 5.778063 5.015276 6.950212 14 O 3.223183 4.350232 4.806845 4.282761 5.665710 15 O 5.756181 6.739361 6.817191 5.890811 8.264703 16 H 1.079802 2.137273 3.486818 4.033551 2.452967 17 H 1.084678 2.149058 2.783919 2.737511 3.728219 18 H 2.722785 2.765115 2.136037 1.079071 4.894306 19 H 4.031393 3.484736 2.135825 1.078584 5.594671 6 7 8 9 10 6 C 0.000000 7 C 2.829974 0.000000 8 C 2.436789 1.346849 0.000000 9 C 1.347082 2.437736 1.458556 0.000000 10 H 3.918983 1.089600 2.130509 3.441742 0.000000 11 H 3.391454 2.134170 1.088470 2.184005 2.495369 12 H 2.134504 3.392181 2.184154 1.088022 4.305421 13 S 6.822402 7.229480 8.148350 7.960768 7.651863 14 O 5.588051 6.280263 7.089263 6.782684 6.832455 15 O 8.083023 8.234922 9.253337 9.181257 8.531416 16 H 2.704570 4.645494 4.858906 4.037500 5.586743 17 H 3.458848 4.210010 4.908810 4.600878 4.903917 18 H 4.198923 3.451782 4.592845 4.900898 3.725118 19 H 4.651647 2.709245 4.044022 4.867653 2.457946 11 12 13 14 15 11 H 0.000000 12 H 2.459499 0.000000 13 S 9.201820 8.912704 0.000000 14 O 8.165142 7.710420 1.403140 0.000000 15 O 10.282286 10.167251 1.400833 2.646608 0.000000 16 H 5.910015 4.761862 4.782944 3.413197 6.051772 17 H 5.985109 5.562100 3.601606 2.325227 4.749250 18 H 5.555754 5.978550 3.949234 3.277422 4.818497 19 H 4.769095 5.920409 5.598238 5.064052 6.299512 16 17 18 19 16 H 0.000000 17 H 1.796558 0.000000 18 H 3.739971 2.146134 0.000000 19 H 5.109800 3.751780 1.800937 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 0.380971 -1.185900 -0.458594 2 6 0 1.549666 -0.608780 -0.138109 3 6 0 1.732727 0.865114 -0.074529 4 6 0 0.703490 1.727358 -0.072392 5 1 0 2.566543 -2.512670 0.217362 6 6 0 2.736244 -1.439645 0.130858 7 6 0 3.120685 1.358661 -0.043625 8 6 0 4.170411 0.530363 0.117623 9 6 0 3.968303 -0.908081 0.249605 10 1 0 3.253743 2.434831 -0.150317 11 1 0 5.195057 0.896123 0.150591 12 1 0 4.846552 -1.521204 0.440784 13 16 0 -3.951250 -0.101047 0.306186 14 8 0 -2.798505 -0.735626 -0.180939 15 8 0 -5.079313 0.605948 -0.129663 16 1 0 0.239614 -2.254934 -0.514775 17 1 0 -0.529593 -0.639855 -0.680483 18 1 0 -0.329958 1.419028 -0.108612 19 1 0 0.825618 2.798307 -0.033722 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7916100 0.2822276 0.2586341 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 304.1188812626 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001420 -0.000095 0.000717 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139071516710E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9996 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 -0.000776568 0.000370324 0.000709486 2 6 0.000063808 -0.000339309 -0.000285500 3 6 0.000427851 -0.001646215 -0.002609484 4 6 -0.000345165 0.000455748 0.000432533 5 1 0.000008108 0.000034029 0.000013873 6 6 0.000627317 -0.000088203 0.000513124 7 6 0.000379785 0.001103623 0.001095998 8 6 -0.000050501 -0.000017437 -0.000187850 9 6 -0.000273351 -0.000156675 0.000057764 10 1 0.000010877 0.000114424 0.000214321 11 1 -0.000016055 -0.000002469 0.000008999 12 1 0.000021519 -0.000027502 -0.000029424 13 16 -0.000027367 0.000179401 0.002086734 14 8 0.000349961 0.000250384 -0.001325968 15 8 -0.000099285 -0.000194859 -0.001018235 16 1 -0.000009988 -0.000091946 -0.000018559 17 1 -0.000011036 -0.000063422 0.000101581 18 1 -0.000316386 0.000117051 0.000437102 19 1 0.000036474 0.000003050 -0.000196494 ------------------------------------------------------------------- Cartesian Forces: Max 0.002609484 RMS 0.000633509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002313569 RMS 0.000365422 Search for a saddle point. Step number 60 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00156 0.00316 0.00609 0.00738 0.00884 Eigenvalues --- 0.01215 0.01455 0.01911 0.02226 0.02335 Eigenvalues --- 0.02487 0.02676 0.03060 0.03708 0.04288 Eigenvalues --- 0.06500 0.07583 0.08704 0.08855 0.10038 Eigenvalues --- 0.10491 0.10736 0.10930 0.10988 0.11324 Eigenvalues --- 0.11444 0.12322 0.15093 0.15585 0.18541 Eigenvalues --- 0.20059 0.25196 0.26301 0.26453 0.26556 Eigenvalues --- 0.27264 0.27513 0.27721 0.28105 0.28171 Eigenvalues --- 0.40591 0.41782 0.43016 0.45356 0.53600 Eigenvalues --- 0.61077 0.63186 0.66149 0.69677 0.72858 Eigenvalues --- 1.63941 Eigenvectors required to have negative eigenvalues: D42 D29 D28 D27 R8 1 -0.54946 -0.42792 -0.41038 -0.35479 0.32168 D7 D10 D6 D5 D9 1 0.14250 0.12549 0.09767 0.08511 0.08066 RFO step: Lambda0=5.637383567D-05 Lambda=-8.44466981D-05. Linear search not attempted -- option 19 set. New curvilinear step failed, DQL= 5.39D+00 SP=-2.01D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.40D+00 SP=-2.04D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.40D+00 SP=-2.07D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.41D+00 SP=-2.10D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.41D+00 SP=-2.13D-01. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.41D+00 SP=-2.17D-01. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-2.20D-01. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-2.23D-01. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.43D+00 SP=-2.26D-01. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00045480 RMS(Int)= 0.00187036 Iteration 2 RMS(Cart)= 0.00000325 RMS(Int)= 0.00186888 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00186740 Iteration 4 RMS(Cart)= 0.00000324 RMS(Int)= 0.00186592 Iteration 5 RMS(Cart)= 0.00000323 RMS(Int)= 0.00186445 Iteration 6 RMS(Cart)= 0.00000323 RMS(Int)= 0.00186297 Iteration 7 RMS(Cart)= 0.00000322 RMS(Int)= 0.00186150 Iteration 8 RMS(Cart)= 0.00000322 RMS(Int)= 0.00186003 Iteration 9 RMS(Cart)= 0.00000321 RMS(Int)= 0.00185857 Iteration 10 RMS(Cart)= 0.00000320 RMS(Int)= 0.00185710 Iteration 11 RMS(Cart)= 0.00000320 RMS(Int)= 0.00185564 Iteration 12 RMS(Cart)= 0.00000319 RMS(Int)= 0.00185418 Iteration 13 RMS(Cart)= 0.00000319 RMS(Int)= 0.00185273 Iteration 14 RMS(Cart)= 0.00000318 RMS(Int)= 0.00185127 Iteration 15 RMS(Cart)= 0.00000318 RMS(Int)= 0.00184982 Iteration 16 RMS(Cart)= 0.00000317 RMS(Int)= 0.00184837 Iteration 17 RMS(Cart)= 0.00000317 RMS(Int)= 0.00184692 Iteration 18 RMS(Cart)= 0.00000316 RMS(Int)= 0.00184548 Iteration 19 RMS(Cart)= 0.00000316 RMS(Int)= 0.00184404 Iteration 20 RMS(Cart)= 0.00000315 RMS(Int)= 0.00184260 Iteration 21 RMS(Cart)= 0.00000315 RMS(Int)= 0.00184116 Iteration 22 RMS(Cart)= 0.00000314 RMS(Int)= 0.00183972 Iteration 23 RMS(Cart)= 0.00000314 RMS(Int)= 0.00183829 Iteration 24 RMS(Cart)= 0.00000313 RMS(Int)= 0.00183686 Iteration 25 RMS(Cart)= 0.00000313 RMS(Int)= 0.00183543 Iteration 26 RMS(Cart)= 0.00000313 RMS(Int)= 0.00183400 Iteration 27 RMS(Cart)= 0.00000312 RMS(Int)= 0.00183258 Iteration 28 RMS(Cart)= 0.00000312 RMS(Int)= 0.00183115 Iteration 29 RMS(Cart)= 0.00000311 RMS(Int)= 0.00182973 Iteration 30 RMS(Cart)= 0.00000311 RMS(Int)= 0.00182831 Iteration 31 RMS(Cart)= 0.00000310 RMS(Int)= 0.00182690 Iteration 32 RMS(Cart)= 0.00000310 RMS(Int)= 0.00182549 Iteration 33 RMS(Cart)= 0.00000309 RMS(Int)= 0.00182407 Iteration 34 RMS(Cart)= 0.00000309 RMS(Int)= 0.00182266 Iteration 35 RMS(Cart)= 0.00000308 RMS(Int)= 0.00182126 Iteration 36 RMS(Cart)= 0.00000308 RMS(Int)= 0.00181985 Iteration 37 RMS(Cart)= 0.00000307 RMS(Int)= 0.00181845 Iteration 38 RMS(Cart)= 0.00000307 RMS(Int)= 0.00181705 Iteration 39 RMS(Cart)= 0.00000306 RMS(Int)= 0.00181565 Iteration 40 RMS(Cart)= 0.00000306 RMS(Int)= 0.00181425 Iteration 41 RMS(Cart)= 0.00000305 RMS(Int)= 0.00181286 Iteration 42 RMS(Cart)= 0.00000305 RMS(Int)= 0.00181147 Iteration 43 RMS(Cart)= 0.00000304 RMS(Int)= 0.00181008 Iteration 44 RMS(Cart)= 0.00000304 RMS(Int)= 0.00180869 Iteration 45 RMS(Cart)= 0.00000303 RMS(Int)= 0.00180731 Iteration 46 RMS(Cart)= 0.00000303 RMS(Int)= 0.00180592 Iteration 47 RMS(Cart)= 0.00000302 RMS(Int)= 0.00180454 Iteration 48 RMS(Cart)= 0.00000302 RMS(Int)= 0.00180316 Iteration 49 RMS(Cart)= 0.00000302 RMS(Int)= 0.00180179 Iteration 50 RMS(Cart)= 0.00000301 RMS(Int)= 0.00180041 Iteration 51 RMS(Cart)= 0.00000301 RMS(Int)= 0.00179904 Iteration 52 RMS(Cart)= 0.00000300 RMS(Int)= 0.00179767 Iteration 53 RMS(Cart)= 0.00000300 RMS(Int)= 0.00179630 Iteration 54 RMS(Cart)= 0.00000299 RMS(Int)= 0.00179493 Iteration 55 RMS(Cart)= 0.00000299 RMS(Int)= 0.00179357 Iteration 56 RMS(Cart)= 0.00000298 RMS(Int)= 0.00179221 Iteration 57 RMS(Cart)= 0.00000298 RMS(Int)= 0.00179085 Iteration 58 RMS(Cart)= 0.00000297 RMS(Int)= 0.00178949 Iteration 59 RMS(Cart)= 0.00000297 RMS(Int)= 0.00178813 Iteration 60 RMS(Cart)= 0.00000297 RMS(Int)= 0.00178678 Iteration 61 RMS(Cart)= 0.00000296 RMS(Int)= 0.00178543 Iteration 62 RMS(Cart)= 0.00000296 RMS(Int)= 0.00178408 Iteration 63 RMS(Cart)= 0.00000295 RMS(Int)= 0.00178273 Iteration 64 RMS(Cart)= 0.00000295 RMS(Int)= 0.00178138 Iteration 65 RMS(Cart)= 0.00000294 RMS(Int)= 0.00178004 Iteration 66 RMS(Cart)= 0.00000294 RMS(Int)= 0.00177870 Iteration 67 RMS(Cart)= 0.00000293 RMS(Int)= 0.00177736 Iteration 68 RMS(Cart)= 0.00000293 RMS(Int)= 0.00177602 Iteration 69 RMS(Cart)= 0.00000292 RMS(Int)= 0.00177469 Iteration 70 RMS(Cart)= 0.00000292 RMS(Int)= 0.00177335 Iteration 71 RMS(Cart)= 0.00000292 RMS(Int)= 0.00177202 Iteration 72 RMS(Cart)= 0.00000291 RMS(Int)= 0.00177069 Iteration 73 RMS(Cart)= 0.00000291 RMS(Int)= 0.00176936 Iteration 74 RMS(Cart)= 0.00000290 RMS(Int)= 0.00176804 Iteration 75 RMS(Cart)= 0.00000290 RMS(Int)= 0.00176672 Iteration 76 RMS(Cart)= 0.00000289 RMS(Int)= 0.00176539 Iteration 77 RMS(Cart)= 0.00000289 RMS(Int)= 0.00176408 Iteration 78 RMS(Cart)= 0.00000289 RMS(Int)= 0.00176276 Iteration 79 RMS(Cart)= 0.00000288 RMS(Int)= 0.00176144 Iteration 80 RMS(Cart)= 0.00000288 RMS(Int)= 0.00176013 Iteration 81 RMS(Cart)= 0.00000287 RMS(Int)= 0.00175882 Iteration 82 RMS(Cart)= 0.00000287 RMS(Int)= 0.00175751 Iteration 83 RMS(Cart)= 0.00000286 RMS(Int)= 0.00175620 Iteration 84 RMS(Cart)= 0.00000286 RMS(Int)= 0.00175490 Iteration 85 RMS(Cart)= 0.00000286 RMS(Int)= 0.00175359 Iteration 86 RMS(Cart)= 0.00000285 RMS(Int)= 0.00175229 Iteration 87 RMS(Cart)= 0.00000285 RMS(Int)= 0.00175099 Iteration 88 RMS(Cart)= 0.00000284 RMS(Int)= 0.00174969 Iteration 89 RMS(Cart)= 0.00000284 RMS(Int)= 0.00174840 Iteration 90 RMS(Cart)= 0.00000283 RMS(Int)= 0.00174710 Iteration 91 RMS(Cart)= 0.00000283 RMS(Int)= 0.00174581 Iteration 92 RMS(Cart)= 0.00000283 RMS(Int)= 0.00174452 Iteration 93 RMS(Cart)= 0.00000282 RMS(Int)= 0.00174323 Iteration 94 RMS(Cart)= 0.00000282 RMS(Int)= 0.00174195 Iteration 95 RMS(Cart)= 0.00000281 RMS(Int)= 0.00174066 Iteration 96 RMS(Cart)= 0.00000281 RMS(Int)= 0.00173938 Iteration 97 RMS(Cart)= 0.00000280 RMS(Int)= 0.00173810 Iteration 98 RMS(Cart)= 0.00000280 RMS(Int)= 0.00173682 Iteration 99 RMS(Cart)= 0.00000280 RMS(Int)= 0.00173554 Iteration100 RMS(Cart)= 0.00000279 RMS(Int)= 0.00173427 New curvilinear step not converged. ITry=10 IFail=1 DXMaxC= 3.05D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00909610 RMS(Int)= 0.57740839 XScale= 0.03632309 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00181922 RMS(Int)= 0.01993976 XScale= 24.36726182 RedQX1 iteration 2 Try 2 RMS(Cart)= 0.00181930 RMS(Int)= 0.01875579 XScale= 7.34214002 RedQX1 iteration 2 Try 3 RMS(Cart)= 0.00181951 RMS(Int)= 0.57785371 XScale= 0.03629826 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00167395 RMS(Int)= 0.57785668 XScale= 0.03629824 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00033479 RMS(Int)= 0.25758729 XScale= 0.07936609 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00006696 RMS(Int)= 0.01865743 XScale= 6.30281553 RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00006696 RMS(Int)= 0.01854774 XScale= 5.08771349 RedQX1 iteration 5 Try 3 RMS(Cart)= 0.00006696 RMS(Int)= 0.01847801 XScale= 3.66264934 RedQX1 iteration 5 Try 4 RMS(Cart)= 0.00006696 RMS(Int)= 0.01917867 XScale= 1.99633180 RedQX1 iteration 5 Try 5 RMS(Cart)= 0.00006695 RMS(Int)= 0.24649585 XScale= 0.08288498 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00006652 RMS(Int)= 0.22538660 XScale= 0.09052683 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00001330 RMS(Int)= 0.01991508 XScale= 1.64245265 RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00001330 RMS(Int)= 0.02156066 XScale= 1.27618666 RedQX1 iteration 7 Try 3 RMS(Cart)= 0.00001330 RMS(Int)= 0.02585689 XScale= 0.89544786 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00001329 RMS(Int)= 0.02585230 XScale= 0.89569992 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000266 RMS(Int)= 0.02209958 XScale= 1.20217421 RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.02275310 XScale= 1.12757353 RedQX1 iteration 9 Try 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.02355259 XScale= 1.05235781 RedQX1 iteration 9 Try 4 RMS(Cart)= 0.00000266 RMS(Int)= 0.02454045 XScale= 0.97649624 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000266 RMS(Int)= 0.02454024 XScale= 0.97651092 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.02373289 XScale= 1.03728753 RedQX1 iteration 11 Try 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.02392102 XScale= 1.02219135 RedQX1 iteration 11 Try 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.02411742 XScale= 1.00706899 RedQX1 iteration 11 Try 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.02432254 XScale= 0.99192018 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.02432253 XScale= 0.99192076 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.02415770 XScale= 1.00404347 RedQX1 iteration 13 Try 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.02419834 XScale= 1.00101689 RedQX1 iteration 13 Try 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.02423933 XScale= 0.99798925 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.02423933 XScale= 0.99798926 RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.02420651 XScale= 1.00041153 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53648 0.00054 0.00000 0.00252 0.00022 2.53670 R2 2.04053 0.00008 0.00000 0.00053 0.00005 2.04058 R3 2.04974 -0.00007 0.00000 -0.00051 -0.00004 2.04970 R4 2.80923 0.00063 0.00000 0.00099 0.00009 2.80931 R5 2.78416 0.00057 0.00000 0.00026 0.00003 2.78418 R6 2.53730 0.00057 0.00000 -0.00068 -0.00006 2.53725 R7 2.78436 0.00048 0.00000 0.00072 0.00007 2.78443 R8 9.08362 -0.00026 0.00000 0.04219 0.00366 9.08728 R9 2.03915 0.00028 0.00000 0.00108 0.00009 2.03924 R10 2.03823 0.00008 0.00000 0.00034 0.00003 2.03826 R11 2.05942 -0.00003 0.00000 -0.00013 -0.00001 2.05941 R12 2.54562 -0.00024 0.00000 -0.00089 -0.00007 2.54554 R13 2.54518 -0.00001 0.00000 -0.00036 -0.00003 2.54515 R14 2.05905 0.00000 0.00000 0.00005 0.00001 2.05905 R15 2.75627 0.00015 0.00000 0.00038 0.00003 2.75631 R16 2.05691 -0.00002 0.00000 -0.00003 0.00000 2.05691 R17 2.05606 0.00002 0.00000 0.00001 0.00000 2.05607 R18 2.65155 0.00013 0.00000 0.00204 0.00021 2.65176 R19 2.64719 0.00057 0.00000 0.00532 0.00054 2.64773 A1 2.15566 -0.00005 0.00000 -0.00101 -0.00009 2.15557 A2 2.16920 0.00009 0.00000 0.00192 0.00017 2.16937 A3 1.95828 -0.00005 0.00000 -0.00086 -0.00008 1.95820 A4 2.14567 0.00020 0.00000 -0.00064 -0.00006 2.14561 A5 2.09712 0.00003 0.00000 -0.00052 -0.00004 2.09708 A6 2.03997 -0.00023 0.00000 0.00117 0.00010 2.04007 A7 2.14406 -0.00018 0.00000 -0.00243 -0.00021 2.14384 A8 2.03645 0.00005 0.00000 -0.00229 -0.00020 2.03625 A9 1.10716 0.00019 0.00000 -0.02084 -0.00181 1.10536 A10 2.10244 0.00015 0.00000 0.00491 0.00043 2.10286 A11 1.03711 -0.00038 0.00000 0.01853 0.00161 1.03872 A12 3.13922 -0.00027 0.00000 0.02713 0.00235 3.14157 A13 2.15387 -0.00004 0.00000 0.00082 0.00007 2.15394 A14 2.15423 0.00002 0.00000 0.00001 0.00000 2.15423 A15 1.97508 0.00002 0.00000 -0.00083 -0.00007 1.97501 A16 2.03124 -0.00003 0.00000 -0.00026 -0.00002 2.03121 A17 2.12960 0.00008 0.00000 -0.00015 -0.00001 2.12959 A18 2.12228 -0.00004 0.00000 0.00040 0.00003 2.12232 A19 2.13022 -0.00011 0.00000 0.00093 0.00008 2.13030 A20 2.03065 0.00009 0.00000 -0.00153 -0.00013 2.03052 A21 2.12228 0.00002 0.00000 0.00060 0.00005 2.12234 A22 2.10522 0.00014 0.00000 0.00022 0.00002 2.10524 A23 2.13018 -0.00007 0.00000 0.00008 0.00001 2.13019 A24 2.04778 -0.00007 0.00000 -0.00029 -0.00003 2.04775 A25 2.10357 0.00012 0.00000 -0.00042 -0.00004 2.10353 A26 2.13104 -0.00006 0.00000 0.00063 0.00006 2.13110 A27 2.04857 -0.00007 0.00000 -0.00021 -0.00002 2.04855 A28 2.46836 -0.00231 0.00000 -0.01058 -0.00098 2.46738 A29 2.23464 0.00070 0.00000 0.00438 0.00037 2.23501 D1 3.13328 0.00012 0.00000 -0.00606 -0.00053 3.13275 D2 0.02407 -0.00020 0.00000 -0.00657 -0.00057 0.02350 D3 -0.01959 0.00011 0.00000 -0.00033 -0.00003 -0.01962 D4 -3.12880 -0.00022 0.00000 -0.00084 -0.00007 -3.12887 D5 0.23420 0.00004 0.00000 0.01155 0.00100 0.23520 D6 -2.88363 -0.00058 0.00000 0.00220 0.00019 -2.88344 D7 0.25657 -0.00074 0.00000 0.01805 0.00156 0.25814 D8 -2.93879 0.00035 0.00000 0.01201 0.00104 -2.93775 D9 0.22657 -0.00026 0.00000 0.00266 0.00023 0.22680 D10 -2.91641 -0.00042 0.00000 0.01851 0.00160 -2.91481 D11 -0.17188 0.00028 0.00000 0.00059 0.00005 -0.17183 D12 2.95738 0.00029 0.00000 -0.00027 -0.00002 2.95735 D13 3.00018 -0.00003 0.00000 0.00014 0.00001 3.00020 D14 -0.15375 -0.00002 0.00000 -0.00071 -0.00006 -0.15381 D15 0.00863 -0.00021 0.00000 0.00919 0.00080 0.00943 D16 -3.13361 -0.00038 0.00000 0.00695 0.00060 -3.13301 D17 3.12559 0.00043 0.00000 0.01879 0.00163 3.12722 D18 -0.01665 0.00026 0.00000 0.01654 0.00143 -0.01522 D19 -0.01461 0.00059 0.00000 0.00294 0.00026 -0.01436 D20 3.12633 0.00042 0.00000 0.00069 0.00006 3.12639 D21 -0.16585 0.00038 0.00000 -0.00311 -0.00027 -0.16612 D22 2.98428 0.00037 0.00000 -0.00231 -0.00020 2.98408 D23 2.99890 -0.00022 0.00000 -0.01212 -0.00105 2.99785 D24 -0.13416 -0.00022 0.00000 -0.01133 -0.00098 -0.13514 D25 -2.75672 -0.00004 0.00000 0.00034 0.11107 -2.64565 D26 0.39341 -0.00004 0.00000 0.00113 0.11114 0.50454 D27 2.70238 -0.00056 0.00000 -0.07033 -0.00610 2.69629 D28 -0.46104 0.00019 0.00000 -0.07647 -0.00663 -0.46767 D29 -0.98931 -0.00008 0.00000 -0.08087 -0.11805 -1.10736 D30 0.00322 0.00020 0.00000 -0.00136 -0.00012 0.00310 D31 -3.13339 0.00005 0.00000 -0.00244 -0.00021 -3.13361 D32 3.13183 0.00021 0.00000 -0.00226 -0.00020 3.13164 D33 -0.00478 0.00007 0.00000 -0.00335 -0.00029 -0.00507 D34 0.01606 -0.00024 0.00000 0.00150 0.00013 0.01619 D35 -3.13051 -0.00010 0.00000 0.00172 0.00015 -3.13036 D36 -3.13451 -0.00023 0.00000 0.00065 0.00006 -3.13445 D37 0.00211 -0.00009 0.00000 0.00087 0.00008 0.00218 D38 0.07095 -0.00005 0.00000 0.00097 0.00008 0.07104 D39 -3.07539 0.00009 0.00000 0.00201 0.00017 -3.07522 D40 -3.06590 -0.00018 0.00000 0.00076 0.00007 -3.06583 D41 0.07095 -0.00004 0.00000 0.00180 0.00016 0.07110 D42 1.80970 0.00001 0.00000 -0.12613 -0.01092 1.79878 Item Value Threshold Converged? Maximum Force 0.002314 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.015968 0.001800 NO RMS Displacement 0.003943 0.001200 NO Predicted change in Energy= 8.899215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719643 0.092623 -1.479500 2 6 0 -0.481874 0.566544 -1.266740 3 6 0 -0.030152 1.895711 -1.755937 4 6 0 -0.879110 2.830637 -2.211896 5 1 0 0.141138 -1.163377 -0.081666 6 6 0 0.512770 -0.254641 -0.554679 7 6 0 1.422155 2.144367 -1.748990 8 6 0 2.288640 1.302890 -1.153102 9 6 0 1.814563 0.087379 -0.501009 10 1 0 1.759413 3.053262 -2.246385 11 1 0 3.360476 1.491942 -1.139158 12 1 0 2.551521 -0.521780 0.018235 13 16 0 -5.808920 2.024939 -1.710312 14 8 0 -4.769918 1.084239 -1.778687 15 8 0 -6.757692 2.668335 -2.515920 16 1 0 -2.054997 -0.874385 -1.135324 17 1 0 -2.499369 0.633715 -2.004596 18 1 0 -1.948829 2.693835 -2.250468 19 1 0 -0.561357 3.794883 -2.576094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342363 0.000000 3 C 2.486347 1.486624 0.000000 4 C 2.956285 2.485404 1.342653 0.000000 5 H 2.644614 2.187504 3.491496 4.640144 0.000000 6 C 2.441219 1.473327 2.522261 3.768639 1.089795 7 C 3.762070 2.519408 1.473456 2.445623 3.919458 8 C 4.199716 2.868949 2.468126 3.672833 3.441252 9 C 3.667163 2.467705 2.871913 4.208144 2.130867 10 H 4.632205 3.488100 2.187009 2.648124 5.008480 11 H 5.280296 3.954275 3.469842 4.573507 4.305014 12 H 4.567663 3.469452 3.956891 5.289747 2.496312 13 S 4.528721 5.540857 5.780393 5.020335 6.944137 14 O 3.221335 4.349417 4.808783 4.286719 5.661284 15 O 5.752426 6.735271 6.814274 5.888675 8.258418 16 H 1.079826 2.137350 3.486917 4.033473 2.452901 17 H 1.084656 2.149240 2.784152 2.737641 3.728200 18 H 2.722723 2.764967 2.136091 1.079120 4.893848 19 H 4.031237 3.484666 2.135811 1.078600 5.594642 6 7 8 9 10 6 C 0.000000 7 C 2.829947 0.000000 8 C 2.436746 1.346835 0.000000 9 C 1.347043 2.437753 1.458575 0.000000 10 H 3.918956 1.089603 2.130529 3.441779 0.000000 11 H 3.391401 2.134161 1.088470 2.184005 2.495411 12 H 2.134503 3.392182 2.184161 1.088024 4.305447 13 S 6.818778 7.232164 8.148762 7.958269 7.656663 14 O 5.585480 6.282239 7.089599 6.780973 6.835786 15 O 8.077740 8.232413 9.249749 9.176315 8.530059 16 H 2.704563 4.645432 4.858810 4.037430 5.586645 17 H 3.458962 4.210197 4.908959 4.601007 4.904070 18 H 4.198652 3.452090 4.592939 4.900749 3.725623 19 H 4.651721 2.709727 4.044431 4.867911 2.458594 11 12 13 14 15 11 H 0.000000 12 H 2.459480 0.000000 13 S 9.202615 8.909020 0.000000 14 O 8.165693 7.707899 1.403252 0.000000 15 O 10.278945 10.161704 1.401118 2.646529 0.000000 16 H 5.909896 4.761832 4.777931 3.408947 6.047500 17 H 5.985259 5.562240 3.602115 2.325812 4.747046 18 H 5.555923 5.978323 3.954680 3.282060 4.816252 19 H 4.769601 5.920654 5.605283 5.069067 6.298198 16 17 18 19 16 H 0.000000 17 H 1.796515 0.000000 18 H 3.739921 2.146542 0.000000 19 H 5.109681 3.751731 1.800949 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 0.379283 -1.182375 -0.462933 2 6 0 1.548406 -0.607205 -0.140023 3 6 0 1.733799 0.866430 -0.076142 4 6 0 0.705804 1.730110 -0.075071 5 1 0 2.561152 -2.512877 0.217650 6 6 0 2.732954 -1.440165 0.131481 7 6 0 3.122644 1.357410 -0.042650 8 6 0 4.170561 0.527296 0.120889 9 6 0 3.965666 -0.910784 0.252733 10 1 0 3.257770 2.433326 -0.149330 11 1 0 5.195785 0.891245 0.155892 12 1 0 4.842440 -1.525373 0.445979 13 16 0 -3.951510 -0.104910 0.306877 14 8 0 -2.798870 -0.735865 -0.185496 15 8 0 -5.075560 0.612098 -0.123871 16 1 0 0.236412 -2.251196 -0.519797 17 1 0 -0.529953 -0.634940 -0.686727 18 1 0 -0.328127 1.423280 -0.111716 19 1 0 0.829420 2.800917 -0.036743 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7870481 0.2823373 0.2587211 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 304.1213368560 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000492 0.000010 0.000173 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139095856204E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9996 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 -0.000629322 0.000384042 0.000708642 2 6 -0.000075220 -0.000379125 -0.000307077 3 6 0.000438754 -0.001714548 -0.002506219 4 6 -0.000341220 0.000496200 0.000419474 5 1 0.000006255 0.000034473 0.000020289 6 6 0.000571480 -0.000091139 0.000490715 7 6 0.000329136 0.001128026 0.001033015 8 6 -0.000049867 -0.000027839 -0.000179028 9 6 -0.000229939 -0.000131132 0.000059542 10 1 0.000016695 0.000114438 0.000216079 11 1 -0.000016511 -0.000000551 0.000008512 12 1 0.000020567 -0.000030535 -0.000034964 13 16 -0.000151290 0.000215824 0.001946880 14 8 0.000303608 0.000306394 -0.001321290 15 8 0.000067062 -0.000286620 -0.000882715 16 1 -0.000010569 -0.000072110 -0.000005789 17 1 0.000002265 -0.000055728 0.000108326 18 1 -0.000286509 0.000105912 0.000407558 19 1 0.000034625 0.000004016 -0.000181951 ------------------------------------------------------------------- Cartesian Forces: Max 0.002506219 RMS 0.000612872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002303012 RMS 0.000353692 Search for a saddle point. Step number 61 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 59 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00090 -0.00002 0.00402 0.00692 0.00901 Eigenvalues --- 0.01083 0.01506 0.01907 0.02040 0.02331 Eigenvalues --- 0.02399 0.02669 0.03071 0.03506 0.03756 Eigenvalues --- 0.05679 0.06587 0.08654 0.08895 0.09966 Eigenvalues --- 0.10472 0.10735 0.10906 0.10987 0.11320 Eigenvalues --- 0.11428 0.12264 0.15093 0.15584 0.18522 Eigenvalues --- 0.19878 0.25161 0.26290 0.26451 0.26557 Eigenvalues --- 0.27256 0.27518 0.27724 0.28106 0.28195 Eigenvalues --- 0.40566 0.41722 0.42944 0.45353 0.53590 Eigenvalues --- 0.60184 0.63163 0.66039 0.69496 0.72747 Eigenvalues --- 1.59107 Eigenvectors required to have negative eigenvalues: D42 R8 D28 D27 D29 1 -0.48180 0.44900 -0.43148 -0.35376 -0.31467 D10 D26 D7 D25 A12 1 0.13769 -0.13074 0.12910 -0.11443 0.10695 RFO step: Lambda0=1.098572268D-04 Lambda=-1.27717498D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00868571 RMS(Int)= 0.50973995 Iteration 2 RMS(Cart)= 0.04734531 RMS(Int)= 0.50319705 Iteration 3 RMS(Cart)= 0.00998510 RMS(Int)= 0.46675692 Iteration 4 RMS(Cart)= 0.00374893 RMS(Int)= 0.43195836 Iteration 5 RMS(Cart)= 0.00500597 RMS(Int)= 0.40553959 Iteration 6 RMS(Cart)= 0.00252148 RMS(Int)= 0.39682700 Iteration 7 RMS(Cart)= 0.00132316 RMS(Int)= 0.39271928 Iteration 8 RMS(Cart)= 0.00109272 RMS(Int)= 0.38937523 Iteration 9 RMS(Cart)= 0.00100273 RMS(Int)= 0.38630590 Iteration 10 RMS(Cart)= 0.00095569 RMS(Int)= 0.38336343 Iteration 11 RMS(Cart)= 0.00092711 RMS(Int)= 0.38048041 Iteration 12 RMS(Cart)= 0.00090817 RMS(Int)= 0.37761549 Iteration 13 RMS(Cart)= 0.00089502 RMS(Int)= 0.37473477 Iteration 14 RMS(Cart)= 0.00088569 RMS(Int)= 0.37180063 Iteration 15 RMS(Cart)= 0.00087982 RMS(Int)= 0.36875724 Iteration 16 RMS(Cart)= 0.00087728 RMS(Int)= 0.36549575 Iteration 17 RMS(Cart)= 0.00087940 RMS(Int)= 0.36171657 Iteration 18 RMS(Cart)= 0.00089108 RMS(Int)= 0.35567959 Iteration 19 RMS(Cart)= 0.00094381 RMS(Int)= 0.21490581 Iteration 20 RMS(Cart)= 0.00272567 RMS(Int)= 0.35880442 Iteration 21 RMS(Cart)= 0.00101226 RMS(Int)= 0.35466148 Iteration 22 RMS(Cart)= 0.00101835 RMS(Int)= 0.34467713 Iteration 23 RMS(Cart)= 0.00113676 RMS(Int)= 0.22852681 Iteration 24 RMS(Cart)= 0.00237982 RMS(Int)= 0.34432326 Iteration 25 RMS(Cart)= 0.00122119 RMS(Int)= 0.33350581 Iteration 26 RMS(Cart)= 0.00131024 RMS(Int)= 0.23977151 Iteration 27 RMS(Cart)= 0.00207614 RMS(Int)= 0.33224083 Iteration 28 RMS(Cart)= 0.00138543 RMS(Int)= 0.23270520 Iteration 29 RMS(Cart)= 0.00222521 RMS(Int)= 0.34103502 Iteration 30 RMS(Cart)= 0.00130550 RMS(Int)= 0.33388170 Iteration 31 RMS(Cart)= 0.00132606 RMS(Int)= 0.23804967 Iteration 32 RMS(Cart)= 0.00210545 RMS(Int)= 0.33488755 Iteration 33 RMS(Cart)= 0.00136712 RMS(Int)= 0.26897687 Iteration 34 RMS(Cart)= 0.00194021 RMS(Int)= 0.30504492 Iteration 35 RMS(Cart)= 0.00064485 RMS(Int)= 0.30145610 Iteration 36 RMS(Cart)= 0.00066718 RMS(Int)= 0.29638059 Iteration 37 RMS(Cart)= 0.00071833 RMS(Int)= 0.26829293 Iteration 38 RMS(Cart)= 0.00195993 RMS(Int)= 0.30560774 Iteration 39 RMS(Cart)= 0.00063077 RMS(Int)= 0.30198442 Iteration 40 RMS(Cart)= 0.00065400 RMS(Int)= 0.29672079 Iteration 41 RMS(Cart)= 0.00070912 RMS(Int)= 0.27057178 Iteration 42 RMS(Cart)= 0.00194877 RMS(Int)= 0.30327189 Iteration 43 RMS(Cart)= 0.00066800 RMS(Int)= 0.29947462 Iteration 44 RMS(Cart)= 0.00069375 RMS(Int)= 0.29307380 Iteration 45 RMS(Cart)= 0.00077071 RMS(Int)= 0.27845716 Iteration 46 RMS(Cart)= 0.00191276 RMS(Int)= 0.29506660 Iteration 47 RMS(Cart)= 0.00080342 RMS(Int)= 0.29015520 Iteration 48 RMS(Cart)= 0.00084869 RMS(Int)= 0.26840108 Iteration 49 RMS(Cart)= 0.00195641 RMS(Int)= 0.30554345 Iteration 50 RMS(Cart)= 0.00063414 RMS(Int)= 0.30194172 Iteration 51 RMS(Cart)= 0.00065681 RMS(Int)= 0.29679506 Iteration 52 RMS(Cart)= 0.00070957 RMS(Int)= 0.26909268 Iteration 53 RMS(Cart)= 0.00195469 RMS(Int)= 0.30478746 Iteration 54 RMS(Cart)= 0.00064411 RMS(Int)= 0.30110520 Iteration 55 RMS(Cart)= 0.00066816 RMS(Int)= 0.29550402 Iteration 56 RMS(Cart)= 0.00072959 RMS(Int)= 0.27400306 Iteration 57 RMS(Cart)= 0.00193228 RMS(Int)= 0.29973833 Iteration 58 RMS(Cart)= 0.00072617 RMS(Int)= 0.29559667 Iteration 59 RMS(Cart)= 0.00075736 RMS(Int)= 0.28437558 Iteration 60 RMS(Cart)= 0.00093324 RMS(Int)= 0.28906441 Iteration 61 RMS(Cart)= 0.00186079 RMS(Int)= 0.28349589 Iteration 62 RMS(Cart)= 0.00100908 RMS(Int)= 0.26094367 Iteration 63 RMS(Cart)= 0.00146452 RMS(Int)= 0.31292999 Iteration 64 RMS(Cart)= 0.00166716 RMS(Int)= 0.25125902 Iteration 65 RMS(Cart)= 0.00172627 RMS(Int)= 0.32228712 Iteration 66 RMS(Cart)= 0.00155220 RMS(Int)= 0.22900413 Iteration 67 RMS(Cart)= 0.00232252 RMS(Int)= 0.34492061 Iteration 68 RMS(Cart)= 0.00125753 RMS(Int)= 0.33937493 Iteration 69 RMS(Cart)= 0.00125954 RMS(Int)= 0.22834373 Iteration 70 RMS(Cart)= 0.00235244 RMS(Int)= 0.34534382 Iteration 71 RMS(Cart)= 0.00123816 RMS(Int)= 0.33926522 Iteration 72 RMS(Cart)= 0.00125079 RMS(Int)= 0.23099126 Iteration 73 RMS(Cart)= 0.00228652 RMS(Int)= 0.34247655 Iteration 74 RMS(Cart)= 0.00127191 RMS(Int)= 0.33463883 Iteration 75 RMS(Cart)= 0.00130783 RMS(Int)= 0.23779821 Iteration 76 RMS(Cart)= 0.00211618 RMS(Int)= 0.33495062 Iteration 77 RMS(Cart)= 0.00136208 RMS(Int)= 0.05544871 Iteration 78 RMS(Cart)= 0.00381557 RMS(Int)= 0.51949429 Iteration 79 RMS(Cart)= 0.01680329 RMS(Int)= 0.51238772 Iteration 80 RMS(Cart)= 0.00420659 RMS(Int)= 0.47789204 Iteration 81 RMS(Cart)= 0.00417491 RMS(Int)= 0.44215235 Iteration 82 RMS(Cart)= 0.00526559 RMS(Int)= 0.41171413 Iteration 83 RMS(Cart)= 0.00353043 RMS(Int)= 0.39824224 Iteration 84 RMS(Cart)= 0.00145256 RMS(Int)= 0.39370909 Iteration 85 RMS(Cart)= 0.00113161 RMS(Int)= 0.39025078 Iteration 86 RMS(Cart)= 0.00102083 RMS(Int)= 0.38713466 Iteration 87 RMS(Cart)= 0.00096595 RMS(Int)= 0.38417032 Iteration 88 RMS(Cart)= 0.00093347 RMS(Int)= 0.38127815 Iteration 89 RMS(Cart)= 0.00091223 RMS(Int)= 0.37841268 Iteration 90 RMS(Cart)= 0.00089755 RMS(Int)= 0.37553923 Iteration 91 RMS(Cart)= 0.00088722 RMS(Int)= 0.37262194 Iteration 92 RMS(Cart)= 0.00088024 RMS(Int)= 0.36961099 Iteration 93 RMS(Cart)= 0.00087662 RMS(Int)= 0.36641524 Iteration 94 RMS(Cart)= 0.00087721 RMS(Int)= 0.36280626 Iteration 95 RMS(Cart)= 0.00088559 RMS(Int)= 0.35775841 Iteration 96 RMS(Cart)= 0.00092006 RMS(Int)= 0.20436599 Iteration 97 RMS(Cart)= 0.00300592 RMS(Int)= 0.36960206 Iteration 98 RMS(Cart)= 0.00083655 RMS(Int)= 0.36625482 Iteration 99 RMS(Cart)= 0.00084348 RMS(Int)= 0.36221233 Iteration100 RMS(Cart)= 0.00086300 RMS(Int)= 0.35337897 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 2.42D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00783408 RMS(Int)= 0.51602195 Iteration 2 RMS(Cart)= 0.04257307 RMS(Int)= 0.50939471 Iteration 3 RMS(Cart)= 0.00871064 RMS(Int)= 0.47294221 Iteration 4 RMS(Cart)= 0.00337060 RMS(Int)= 0.43807877 Iteration 5 RMS(Cart)= 0.00451977 RMS(Int)= 0.41147302 Iteration 6 RMS(Cart)= 0.00229927 RMS(Int)= 0.40262296 Iteration 7 RMS(Cart)= 0.00119550 RMS(Int)= 0.39849976 Iteration 8 RMS(Cart)= 0.00098564 RMS(Int)= 0.39514941 Iteration 9 RMS(Cart)= 0.00090402 RMS(Int)= 0.39207633 Iteration 10 RMS(Cart)= 0.00086140 RMS(Int)= 0.38913120 Iteration 11 RMS(Cart)= 0.00083550 RMS(Int)= 0.38624619 Iteration 12 RMS(Cart)= 0.00081833 RMS(Int)= 0.38337980 Iteration 13 RMS(Cart)= 0.00080641 RMS(Int)= 0.38049812 Iteration 14 RMS(Cart)= 0.00079781 RMS(Int)= 0.37756362 Iteration 15 RMS(Cart)= 0.00079244 RMS(Int)= 0.37452071 Iteration 16 RMS(Cart)= 0.00079005 RMS(Int)= 0.37126132 Iteration 17 RMS(Cart)= 0.00079184 RMS(Int)= 0.36748898 Iteration 18 RMS(Cart)= 0.00080219 RMS(Int)= 0.36150042 Iteration 19 RMS(Cart)= 0.00084851 RMS(Int)= 0.20886428 Iteration 20 RMS(Cart)= 0.00245795 RMS(Int)= 0.36476214 Iteration 21 RMS(Cart)= 0.00090831 RMS(Int)= 0.36064944 Iteration 22 RMS(Cart)= 0.00091398 RMS(Int)= 0.35118531 Iteration 23 RMS(Cart)= 0.00100221 RMS(Int)= 0.22181217 Iteration 24 RMS(Cart)= 0.00216016 RMS(Int)= 0.35105037 Iteration 25 RMS(Cart)= 0.00108778 RMS(Int)= 0.34183901 Iteration 26 RMS(Cart)= 0.00114712 RMS(Int)= 0.23103928 Iteration 27 RMS(Cart)= 0.00193283 RMS(Int)= 0.34137379 Iteration 28 RMS(Cart)= 0.00121111 RMS(Int)= 0.18400721 Iteration 29 RMS(Cart)= 0.00304522 RMS(Int)= 0.38995311 Iteration 30 RMS(Cart)= 0.00051164 RMS(Int)= 0.38703244 Iteration 31 RMS(Cart)= 0.00052812 RMS(Int)= 0.38399098 Iteration 32 RMS(Cart)= 0.00054661 RMS(Int)= 0.38069110 Iteration 33 RMS(Cart)= 0.00056893 RMS(Int)= 0.37670988 Iteration 34 RMS(Cart)= 0.00060200 RMS(Int)= 0.36798120 Iteration 35 RMS(Cart)= 0.00071629 RMS(Int)= 0.20499524 Iteration 36 RMS(Cart)= 0.00256919 RMS(Int)= 0.36843591 Iteration 37 RMS(Cart)= 0.00084124 RMS(Int)= 0.36447431 Iteration 38 RMS(Cart)= 0.00084997 RMS(Int)= 0.35690736 Iteration 39 RMS(Cart)= 0.00091657 RMS(Int)= 0.21543559 Iteration 40 RMS(Cart)= 0.00230987 RMS(Int)= 0.35784552 Iteration 41 RMS(Cart)= 0.00100172 RMS(Int)= 0.35245883 Iteration 42 RMS(Cart)= 0.00101650 RMS(Int)= 0.21413277 Iteration 43 RMS(Cart)= 0.00232542 RMS(Int)= 0.35958211 Iteration 44 RMS(Cart)= 0.00099512 RMS(Int)= 0.35508158 Iteration 45 RMS(Cart)= 0.00099719 RMS(Int)= 0.32680679 Iteration 46 RMS(Cart)= 0.00132481 RMS(Int)= 0.24701208 Iteration 47 RMS(Cart)= 0.00157378 RMS(Int)= 0.31846714 Iteration 48 RMS(Cart)= 0.00143823 RMS(Int)= 0.25479715 Iteration 49 RMS(Cart)= 0.00138664 RMS(Int)= 0.31029776 Iteration 50 RMS(Cart)= 0.00151583 RMS(Int)= 0.26313765 Iteration 51 RMS(Cart)= 0.00121252 RMS(Int)= 0.10481464 Iteration 52 RMS(Cart)= 0.00383570 RMS(Int)= 0.46935677 Iteration 53 RMS(Cart)= 0.01081809 RMS(Int)= 0.45961007 Iteration 54 RMS(Cart)= 0.00247434 RMS(Int)= 0.42330796 Iteration 55 RMS(Cart)= 0.00363303 RMS(Int)= 0.40403649 Iteration 56 RMS(Cart)= 0.00123614 RMS(Int)= 0.39952054 Iteration 57 RMS(Cart)= 0.00096378 RMS(Int)= 0.39609182 Iteration 58 RMS(Cart)= 0.00087467 RMS(Int)= 0.39299436 Iteration 59 RMS(Cart)= 0.00083172 RMS(Int)= 0.39004078 Iteration 60 RMS(Cart)= 0.00080705 RMS(Int)= 0.38715346 Iteration 61 RMS(Cart)= 0.00079149 RMS(Int)= 0.38428745 Iteration 62 RMS(Cart)= 0.00078122 RMS(Int)= 0.38140729 Iteration 63 RMS(Cart)= 0.00077451 RMS(Int)= 0.37847456 Iteration 64 RMS(Cart)= 0.00077056 RMS(Int)= 0.37543306 Iteration 65 RMS(Cart)= 0.00076965 RMS(Int)= 0.37217337 Iteration 66 RMS(Cart)= 0.00077287 RMS(Int)= 0.36839389 Iteration 67 RMS(Cart)= 0.00078071 RMS(Int)= 0.36239417 Iteration 68 RMS(Cart)= 0.00083313 RMS(Int)= 0.20811511 Iteration 69 RMS(Cart)= 0.00247931 RMS(Int)= 0.36551211 Iteration 70 RMS(Cart)= 0.00089797 RMS(Int)= 0.36146660 Iteration 71 RMS(Cart)= 0.00090203 RMS(Int)= 0.35301132 Iteration 72 RMS(Cart)= 0.00097630 RMS(Int)= 0.21971239 Iteration 73 RMS(Cart)= 0.00220812 RMS(Int)= 0.35333680 Iteration 74 RMS(Cart)= 0.00106056 RMS(Int)= 0.34618223 Iteration 75 RMS(Cart)= 0.00109411 RMS(Int)= 0.22572816 Iteration 76 RMS(Cart)= 0.00205296 RMS(Int)= 0.34733951 Iteration 77 RMS(Cart)= 0.00114655 RMS(Int)= 0.33683214 Iteration 78 RMS(Cart)= 0.00121358 RMS(Int)= 0.23629485 Iteration 79 RMS(Cart)= 0.00180960 RMS(Int)= 0.33544420 Iteration 80 RMS(Cart)= 0.00127586 RMS(Int)= 0.23239990 Iteration 81 RMS(Cart)= 0.00187206 RMS(Int)= 0.34104311 Iteration 82 RMS(Cart)= 0.00124244 RMS(Int)= 0.32826573 Iteration 83 RMS(Cart)= 0.00132018 RMS(Int)= 0.24510084 Iteration 84 RMS(Cart)= 0.00160720 RMS(Int)= 0.32456283 Iteration 85 RMS(Cart)= 0.00138574 RMS(Int)= 0.24781740 Iteration 86 RMS(Cart)= 0.00152955 RMS(Int)= 0.32345195 Iteration 87 RMS(Cart)= 0.00140876 RMS(Int)= 0.24817242 Iteration 88 RMS(Cart)= 0.00151373 RMS(Int)= 0.32379249 Iteration 89 RMS(Cart)= 0.00141270 RMS(Int)= 0.24702588 Iteration 90 RMS(Cart)= 0.00153406 RMS(Int)= 0.32545409 Iteration 91 RMS(Cart)= 0.00140229 RMS(Int)= 0.24386219 Iteration 92 RMS(Cart)= 0.00160054 RMS(Int)= 0.32915377 Iteration 93 RMS(Cart)= 0.00137222 RMS(Int)= 0.23375853 Iteration 94 RMS(Cart)= 0.00183128 RMS(Int)= 0.33987348 Iteration 95 RMS(Cart)= 0.00126437 RMS(Int)= 0.32852215 Iteration 96 RMS(Cart)= 0.00132064 RMS(Int)= 0.24469680 Iteration 97 RMS(Cart)= 0.00161352 RMS(Int)= 0.32553958 Iteration 98 RMS(Cart)= 0.00137837 RMS(Int)= 0.24653536 Iteration 99 RMS(Cart)= 0.00155547 RMS(Int)= 0.32522192 Iteration100 RMS(Cart)= 0.00139496 RMS(Int)= 0.24564556 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 2.14D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00689273 RMS(Int)= 0.52232849 Iteration 2 RMS(Cart)= 0.03784685 RMS(Int)= 0.51507186 Iteration 3 RMS(Cart)= 0.00745460 RMS(Int)= 0.47860691 Iteration 4 RMS(Cart)= 0.00300681 RMS(Int)= 0.44372956 Iteration 5 RMS(Cart)= 0.00402112 RMS(Int)= 0.41715138 Iteration 6 RMS(Cart)= 0.00203564 RMS(Int)= 0.40835334 Iteration 7 RMS(Cart)= 0.00106231 RMS(Int)= 0.40423378 Iteration 8 RMS(Cart)= 0.00087675 RMS(Int)= 0.40088343 Iteration 9 RMS(Cart)= 0.00080431 RMS(Int)= 0.39780932 Iteration 10 RMS(Cart)= 0.00076644 RMS(Int)= 0.39486295 Iteration 11 RMS(Cart)= 0.00074339 RMS(Int)= 0.39197665 Iteration 12 RMS(Cart)= 0.00072809 RMS(Int)= 0.38910901 Iteration 13 RMS(Cart)= 0.00071745 RMS(Int)= 0.38622613 Iteration 14 RMS(Cart)= 0.00070974 RMS(Int)= 0.38329045 Iteration 15 RMS(Cart)= 0.00070491 RMS(Int)= 0.38024627 Iteration 16 RMS(Cart)= 0.00070274 RMS(Int)= 0.37698515 Iteration 17 RMS(Cart)= 0.00070428 RMS(Int)= 0.37320905 Iteration 18 RMS(Cart)= 0.00071345 RMS(Int)= 0.36719579 Iteration 19 RMS(Cart)= 0.00075485 RMS(Int)= 0.20315407 Iteration 20 RMS(Cart)= 0.00218615 RMS(Int)= 0.37038139 Iteration 21 RMS(Cart)= 0.00080936 RMS(Int)= 0.36625866 Iteration 22 RMS(Cart)= 0.00081365 RMS(Int)= 0.35663863 Iteration 23 RMS(Cart)= 0.00089400 RMS(Int)= 0.21630833 Iteration 24 RMS(Cart)= 0.00191014 RMS(Int)= 0.35643482 Iteration 25 RMS(Cart)= 0.00097063 RMS(Int)= 0.34669470 Iteration 26 RMS(Cart)= 0.00103323 RMS(Int)= 0.22622498 Iteration 27 RMS(Cart)= 0.00169658 RMS(Int)= 0.34592795 Iteration 28 RMS(Cart)= 0.00108731 RMS(Int)= 0.20832768 Iteration 29 RMS(Cart)= 0.00204643 RMS(Int)= 0.36543630 Iteration 30 RMS(Cart)= 0.00088824 RMS(Int)= 0.36108725 Iteration 31 RMS(Cart)= 0.00088765 RMS(Int)= 0.34549989 Iteration 32 RMS(Cart)= 0.00103506 RMS(Int)= 0.22799147 Iteration 33 RMS(Cart)= 0.00166742 RMS(Int)= 0.34331082 Iteration 34 RMS(Cart)= 0.00110611 RMS(Int)= 0.22473581 Iteration 35 RMS(Cart)= 0.00170363 RMS(Int)= 0.34863256 Iteration 36 RMS(Cart)= 0.00108316 RMS(Int)= 0.33798625 Iteration 37 RMS(Cart)= 0.00113326 RMS(Int)= 0.23506006 Iteration 38 RMS(Cart)= 0.00151078 RMS(Int)= 0.33599675 Iteration 39 RMS(Cart)= 0.00118328 RMS(Int)= 0.23472262 Iteration 40 RMS(Cart)= 0.00149747 RMS(Int)= 0.33800026 Iteration 41 RMS(Cart)= 0.00118394 RMS(Int)= 0.22343099 Iteration 42 RMS(Cart)= 0.00172435 RMS(Int)= 0.35018450 Iteration 43 RMS(Cart)= 0.00107403 RMS(Int)= 0.34241968 Iteration 44 RMS(Cart)= 0.00109300 RMS(Int)= 0.22976874 Iteration 45 RMS(Cart)= 0.00161271 RMS(Int)= 0.34263087 Iteration 46 RMS(Cart)= 0.00112892 RMS(Int)= 0.21550798 Iteration 47 RMS(Cart)= 0.00189898 RMS(Int)= 0.35819883 Iteration 48 RMS(Cart)= 0.00098076 RMS(Int)= 0.35287544 Iteration 49 RMS(Cart)= 0.00098254 RMS(Int)= 0.21246136 Iteration 50 RMS(Cart)= 0.00197131 RMS(Int)= 0.36116122 Iteration 51 RMS(Cart)= 0.00093904 RMS(Int)= 0.35613437 Iteration 52 RMS(Cart)= 0.00094180 RMS(Int)= 0.20181475 Iteration 53 RMS(Cart)= 0.00220356 RMS(Int)= 0.37195540 Iteration 54 RMS(Cart)= 0.00080027 RMS(Int)= 0.36813158 Iteration 55 RMS(Cart)= 0.00080103 RMS(Int)= 0.36189074 Iteration 56 RMS(Cart)= 0.00083582 RMS(Int)= 0.20885317 Iteration 57 RMS(Cart)= 0.00206104 RMS(Int)= 0.36456377 Iteration 58 RMS(Cart)= 0.00088536 RMS(Int)= 0.35968846 Iteration 59 RMS(Cart)= 0.00089194 RMS(Int)= 0.18712035 Iteration 60 RMS(Cart)= 0.00251728 RMS(Int)= 0.38672305 Iteration 61 RMS(Cart)= 0.00058922 RMS(Int)= 0.38358884 Iteration 62 RMS(Cart)= 0.00059783 RMS(Int)= 0.38010560 Iteration 63 RMS(Cart)= 0.00061144 RMS(Int)= 0.37554022 Iteration 64 RMS(Cart)= 0.00064073 RMS(Int)= 0.21421510 New curvilinear step failed, DQL= 5.44D+00 SP=-3.33D-01. ITry= 3 IFail=1 DXMaxC= 1.87D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00603416 RMS(Int)= 0.52865858 Iteration 2 RMS(Cart)= 0.03309163 RMS(Int)= 0.52087747 Iteration 3 RMS(Cart)= 0.00630013 RMS(Int)= 0.48440129 Iteration 4 RMS(Cart)= 0.00263696 RMS(Int)= 0.44950232 Iteration 5 RMS(Cart)= 0.00352412 RMS(Int)= 0.42290729 Iteration 6 RMS(Cart)= 0.00178238 RMS(Int)= 0.41410670 Iteration 7 RMS(Cart)= 0.00093008 RMS(Int)= 0.40998643 Iteration 8 RMS(Cart)= 0.00076793 RMS(Int)= 0.40663506 Iteration 9 RMS(Cart)= 0.00070445 RMS(Int)= 0.40355967 Iteration 10 RMS(Cart)= 0.00067123 RMS(Int)= 0.40061202 Iteration 11 RMS(Cart)= 0.00065102 RMS(Int)= 0.39772455 Iteration 12 RMS(Cart)= 0.00063759 RMS(Int)= 0.39485589 Iteration 13 RMS(Cart)= 0.00062826 RMS(Int)= 0.39197209 Iteration 14 RMS(Cart)= 0.00062137 RMS(Int)= 0.38903564 Iteration 15 RMS(Cart)= 0.00061712 RMS(Int)= 0.38599081 Iteration 16 RMS(Cart)= 0.00061520 RMS(Int)= 0.38272905 Iteration 17 RMS(Cart)= 0.00061650 RMS(Int)= 0.37895191 Iteration 18 RMS(Cart)= 0.00062452 RMS(Int)= 0.37293134 Iteration 19 RMS(Cart)= 0.00065946 RMS(Int)= 0.19735475 Iteration 20 RMS(Cart)= 0.00191107 RMS(Int)= 0.37610338 Iteration 21 RMS(Cart)= 0.00070846 RMS(Int)= 0.37197661 Iteration 22 RMS(Cart)= 0.00071229 RMS(Int)= 0.36228533 Iteration 23 RMS(Cart)= 0.00078325 RMS(Int)= 0.21059988 Iteration 24 RMS(Cart)= 0.00166980 RMS(Int)= 0.36205674 Iteration 25 RMS(Cart)= 0.00085050 RMS(Int)= 0.35215723 Iteration 26 RMS(Cart)= 0.00090314 RMS(Int)= 0.22071512 Iteration 27 RMS(Cart)= 0.00147763 RMS(Int)= 0.35132340 Iteration 28 RMS(Cart)= 0.00095429 RMS(Int)= 0.20559399 Iteration 29 RMS(Cart)= 0.00174031 RMS(Int)= 0.36806605 Iteration 30 RMS(Cart)= 0.00081284 RMS(Int)= 0.36336681 Iteration 31 RMS(Cart)= 0.00081256 RMS(Int)= 0.05510135 New curvilinear step failed, DQL= 5.44D+00 SP=-9.76D-01. ITry= 4 IFail=1 DXMaxC= 1.60D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00523934 RMS(Int)= 0.53501178 Iteration 2 RMS(Cart)= 0.02828529 RMS(Int)= 0.52783104 Iteration 3 RMS(Cart)= 0.00525936 RMS(Int)= 0.49139234 Iteration 4 RMS(Cart)= 0.00224012 RMS(Int)= 0.45636272 Iteration 5 RMS(Cart)= 0.00303803 RMS(Int)= 0.42925649 Iteration 6 RMS(Cart)= 0.00158818 RMS(Int)= 0.42002075 Iteration 7 RMS(Cart)= 0.00080534 RMS(Int)= 0.41585635 Iteration 8 RMS(Cart)= 0.00066079 RMS(Int)= 0.41248948 Iteration 9 RMS(Cart)= 0.00060497 RMS(Int)= 0.40940667 Iteration 10 RMS(Cart)= 0.00057615 RMS(Int)= 0.40645518 Iteration 11 RMS(Cart)= 0.00055864 RMS(Int)= 0.40356562 Iteration 12 RMS(Cart)= 0.00054694 RMS(Int)= 0.40069608 Iteration 13 RMS(Cart)= 0.00053877 RMS(Int)= 0.39781259 Iteration 14 RMS(Cart)= 0.00053306 RMS(Int)= 0.39487778 Iteration 15 RMS(Cart)= 0.00052921 RMS(Int)= 0.39183683 Iteration 16 RMS(Cart)= 0.00052754 RMS(Int)= 0.38858374 Iteration 17 RMS(Cart)= 0.00052851 RMS(Int)= 0.38483060 Iteration 18 RMS(Cart)= 0.00053504 RMS(Int)= 0.37897145 Iteration 19 RMS(Cart)= 0.00056393 RMS(Int)= 0.19077904 Iteration 20 RMS(Cart)= 0.00164821 RMS(Int)= 0.38264721 Iteration 21 RMS(Cart)= 0.00060027 RMS(Int)= 0.37861375 Iteration 22 RMS(Cart)= 0.00060316 RMS(Int)= 0.37031296 Iteration 23 RMS(Cart)= 0.00065068 RMS(Int)= 0.20212175 Iteration 24 RMS(Cart)= 0.00147097 RMS(Int)= 0.37072281 Iteration 25 RMS(Cart)= 0.00070589 RMS(Int)= 0.36368081 Iteration 26 RMS(Cart)= 0.00072720 RMS(Int)= 0.20790272 Iteration 27 RMS(Cart)= 0.00137114 RMS(Int)= 0.36497460 Iteration 28 RMS(Cart)= 0.00076118 RMS(Int)= 0.35506509 Iteration 29 RMS(Cart)= 0.00080104 RMS(Int)= 0.21773094 Iteration 30 RMS(Cart)= 0.00122006 RMS(Int)= 0.35400644 Iteration 31 RMS(Cart)= 0.00084123 RMS(Int)= 0.21153396 Iteration 32 RMS(Cart)= 0.00129837 RMS(Int)= 0.36183348 Iteration 33 RMS(Cart)= 0.00080091 RMS(Int)= 0.35349087 Iteration 34 RMS(Cart)= 0.00082100 RMS(Int)= 0.21884407 Iteration 35 RMS(Cart)= 0.00119828 RMS(Int)= 0.35318849 Iteration 36 RMS(Cart)= 0.00085105 RMS(Int)= 0.21055830 Iteration 37 RMS(Cart)= 0.00131351 RMS(Int)= 0.36287363 Iteration 38 RMS(Cart)= 0.00079355 RMS(Int)= 0.35536878 Iteration 39 RMS(Cart)= 0.00080748 RMS(Int)= 0.21652432 Iteration 40 RMS(Cart)= 0.00123124 RMS(Int)= 0.35589762 Iteration 41 RMS(Cart)= 0.00083378 RMS(Int)= 0.18141556 Iteration 42 RMS(Cart)= 0.00180258 RMS(Int)= 0.39227996 Iteration 43 RMS(Cart)= 0.00050854 RMS(Int)= 0.38894168 Iteration 44 RMS(Cart)= 0.00051198 RMS(Int)= 0.38493382 Iteration 45 RMS(Cart)= 0.00052270 RMS(Int)= 0.37661800 Iteration 46 RMS(Cart)= 0.00058015 RMS(Int)= 0.19588485 Iteration 47 RMS(Cart)= 0.00157296 RMS(Int)= 0.37714235 Iteration 48 RMS(Cart)= 0.00064636 RMS(Int)= 0.37205277 Iteration 49 RMS(Cart)= 0.00065508 RMS(Int)= 0.18920085 Iteration 50 RMS(Cart)= 0.00166742 RMS(Int)= 0.38440706 Iteration 51 RMS(Cart)= 0.00058938 RMS(Int)= 0.38062965 Iteration 52 RMS(Cart)= 0.00059949 RMS(Int)= 0.37456383 Iteration 53 RMS(Cart)= 0.00061508 RMS(Int)= 0.19551771 Iteration 54 RMS(Cart)= 0.00157083 RMS(Int)= 0.37782479 Iteration 55 RMS(Cart)= 0.00064814 RMS(Int)= 0.37325719 Iteration 56 RMS(Cart)= 0.00065158 RMS(Int)= 0.32653868 Iteration 57 RMS(Cart)= 0.00099804 RMS(Int)= 0.24713681 Iteration 58 RMS(Cart)= 0.00079505 RMS(Int)= 0.23377714 Iteration 59 RMS(Cart)= 0.00094066 RMS(Int)= 0.33946375 Iteration 60 RMS(Cart)= 0.00096976 RMS(Int)= 0.22520772 Iteration 61 RMS(Cart)= 0.00107652 RMS(Int)= 0.34802085 Iteration 62 RMS(Cart)= 0.00090961 RMS(Int)= 0.16113102 Iteration 63 RMS(Cart)= 0.00209693 RMS(Int)= 0.41260191 Iteration 64 RMS(Cart)= 0.00028299 RMS(Int)= 0.40973235 Iteration 65 RMS(Cart)= 0.00029618 RMS(Int)= 0.40682361 Iteration 66 RMS(Cart)= 0.00030989 RMS(Int)= 0.40380085 Iteration 67 RMS(Cart)= 0.00032504 RMS(Int)= 0.40052792 Iteration 68 RMS(Cart)= 0.00034250 RMS(Int)= 0.39659793 Iteration 69 RMS(Cart)= 0.00036679 RMS(Int)= 0.38831303 Iteration 70 RMS(Cart)= 0.00044118 RMS(Int)= 0.18433384 Iteration 71 RMS(Cart)= 0.00175969 RMS(Int)= 0.38895400 Iteration 72 RMS(Cart)= 0.00052804 RMS(Int)= 0.38526712 Iteration 73 RMS(Cart)= 0.00053365 RMS(Int)= 0.37981081 Iteration 74 RMS(Cart)= 0.00055838 RMS(Int)= 0.18797547 Iteration 75 RMS(Cart)= 0.00169109 RMS(Int)= 0.38554792 Iteration 76 RMS(Cart)= 0.00057374 RMS(Int)= 0.38178708 Iteration 77 RMS(Cart)= 0.00057601 RMS(Int)= 0.37594232 Iteration 78 RMS(Cart)= 0.00060051 RMS(Int)= 0.19365358 Iteration 79 RMS(Cart)= 0.00160001 RMS(Int)= 0.37974379 Iteration 80 RMS(Cart)= 0.00063016 RMS(Int)= 0.37543542 Iteration 81 RMS(Cart)= 0.00063277 RMS(Int)= 0.36105228 Iteration 82 RMS(Cart)= 0.00073602 RMS(Int)= 0.21224857 Iteration 83 RMS(Cart)= 0.00131381 RMS(Int)= 0.35946102 Iteration 84 RMS(Cart)= 0.00079356 RMS(Int)= 0.19668573 Iteration 85 RMS(Cart)= 0.00154196 RMS(Int)= 0.37692427 Iteration 86 RMS(Cart)= 0.00066663 RMS(Int)= 0.37257585 Iteration 87 RMS(Cart)= 0.00066592 RMS(Int)= 0.35694535 Iteration 88 RMS(Cart)= 0.00077450 RMS(Int)= 0.21640578 Iteration 89 RMS(Cart)= 0.00124786 RMS(Int)= 0.35474586 Iteration 90 RMS(Cart)= 0.00082909 RMS(Int)= 0.21323974 Iteration 91 RMS(Cart)= 0.00127381 RMS(Int)= 0.35997914 Iteration 92 RMS(Cart)= 0.00081308 RMS(Int)= 0.34910841 Iteration 93 RMS(Cart)= 0.00085187 RMS(Int)= 0.22383125 Iteration 94 RMS(Cart)= 0.00112551 RMS(Int)= 0.34695827 Iteration 95 RMS(Cart)= 0.00089008 RMS(Int)= 0.22386485 Iteration 96 RMS(Cart)= 0.00111022 RMS(Int)= 0.34860603 Iteration 97 RMS(Cart)= 0.00089244 RMS(Int)= 0.21564467 Iteration 98 RMS(Cart)= 0.00123011 RMS(Int)= 0.35772228 Iteration 99 RMS(Cart)= 0.00083592 RMS(Int)= 0.34645612 Iteration100 RMS(Cart)= 0.00087368 RMS(Int)= 0.22652939 New curvilinear step not converged. ITry= 5 IFail=1 DXMaxC= 1.36D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00459501 RMS(Int)= 0.54140484 Iteration 2 RMS(Cart)= 0.02338305 RMS(Int)= 0.53351484 Iteration 3 RMS(Cart)= 0.00415611 RMS(Int)= 0.49703113 Iteration 4 RMS(Cart)= 0.00187384 RMS(Int)= 0.46199525 Iteration 5 RMS(Cart)= 0.00253740 RMS(Int)= 0.43494219 Iteration 6 RMS(Cart)= 0.00131818 RMS(Int)= 0.42576291 Iteration 7 RMS(Cart)= 0.00067071 RMS(Int)= 0.42160389 Iteration 8 RMS(Cart)= 0.00055112 RMS(Int)= 0.41823978 Iteration 9 RMS(Cart)= 0.00050473 RMS(Int)= 0.41515758 Iteration 10 RMS(Cart)= 0.00048060 RMS(Int)= 0.41220582 Iteration 11 RMS(Cart)= 0.00046595 RMS(Int)= 0.40931573 Iteration 12 RMS(Cart)= 0.00045621 RMS(Int)= 0.40644558 Iteration 13 RMS(Cart)= 0.00044941 RMS(Int)= 0.40356140 Iteration 14 RMS(Cart)= 0.00044436 RMS(Int)= 0.40062593 Iteration 15 RMS(Cart)= 0.00044137 RMS(Int)= 0.39758418 Iteration 16 RMS(Cart)= 0.00043964 RMS(Int)= 0.39432984 Iteration 17 RMS(Cart)= 0.00044050 RMS(Int)= 0.39057359 Iteration 18 RMS(Cart)= 0.00044594 RMS(Int)= 0.38469280 Iteration 19 RMS(Cart)= 0.00047054 RMS(Int)= 0.18508482 Iteration 20 RMS(Cart)= 0.00137114 RMS(Int)= 0.38827755 Iteration 21 RMS(Cart)= 0.00050116 RMS(Int)= 0.38422868 Iteration 22 RMS(Cart)= 0.00050360 RMS(Int)= 0.37571951 Iteration 23 RMS(Cart)= 0.00054470 RMS(Int)= 0.19673304 Iteration 24 RMS(Cart)= 0.00121955 RMS(Int)= 0.37601590 Iteration 25 RMS(Cart)= 0.00059117 RMS(Int)= 0.36865219 Iteration 26 RMS(Cart)= 0.00061110 RMS(Int)= 0.20314496 Iteration 27 RMS(Cart)= 0.00112852 RMS(Int)= 0.36956828 Iteration 28 RMS(Cart)= 0.00064122 RMS(Int)= 0.35739793 Iteration 29 RMS(Cart)= 0.00068958 RMS(Int)= 0.21564849 Iteration 30 RMS(Cart)= 0.00096937 RMS(Int)= 0.35515314 Iteration 31 RMS(Cart)= 0.00072623 RMS(Int)= 0.21510494 Iteration 32 RMS(Cart)= 0.00096137 RMS(Int)= 0.35757280 Iteration 33 RMS(Cart)= 0.00072614 RMS(Int)= 0.18878516 Iteration 34 RMS(Cart)= 0.00131104 RMS(Int)= 0.38481121 Iteration 35 RMS(Cart)= 0.00053870 RMS(Int)= 0.38069135 Iteration 36 RMS(Cart)= 0.00053795 RMS(Int)= 0.37127400 Iteration 37 RMS(Cart)= 0.00058196 RMS(Int)= 0.20141251 Iteration 38 RMS(Cart)= 0.00115716 RMS(Int)= 0.37103460 Iteration 39 RMS(Cart)= 0.00062604 RMS(Int)= 0.35723301 Iteration 40 RMS(Cart)= 0.00068851 RMS(Int)= 0.21594481 Iteration 41 RMS(Cart)= 0.00096707 RMS(Int)= 0.35452961 Iteration 42 RMS(Cart)= 0.00072855 RMS(Int)= 0.21623119 Iteration 43 RMS(Cart)= 0.00094825 RMS(Int)= 0.35626924 Iteration 44 RMS(Cart)= 0.00073260 RMS(Int)= 0.20359761 Iteration 45 RMS(Cart)= 0.00110805 RMS(Int)= 0.36985720 Iteration 46 RMS(Cart)= 0.00065392 RMS(Int)= 0.36313042 Iteration 47 RMS(Cart)= 0.00066038 RMS(Int)= 0.20797007 Iteration 48 RMS(Cart)= 0.00106005 RMS(Int)= 0.36475813 Iteration 49 RMS(Cart)= 0.00067697 RMS(Int)= 0.34057653 Iteration 50 RMS(Cart)= 0.00079270 RMS(Int)= 0.23289425 Iteration 51 RMS(Cart)= 0.00075794 RMS(Int)= 0.29759811 Iteration 52 RMS(Cart)= 0.00098298 RMS(Int)= 0.27600891 Iteration 53 RMS(Cart)= 0.00032091 RMS(Int)= 0.27242195 Iteration 54 RMS(Cart)= 0.00033175 RMS(Int)= 0.26737537 Iteration 55 RMS(Cart)= 0.00035702 RMS(Int)= 0.29627302 Iteration 56 RMS(Cart)= 0.00097629 RMS(Int)= 0.27725684 Iteration 57 RMS(Cart)= 0.00030809 RMS(Int)= 0.27367696 Iteration 58 RMS(Cart)= 0.00031941 RMS(Int)= 0.26864895 Iteration 59 RMS(Cart)= 0.00034472 RMS(Int)= 0.29477763 Iteration 60 RMS(Cart)= 0.00098013 RMS(Int)= 0.27876250 Iteration 61 RMS(Cart)= 0.00029603 RMS(Int)= 0.27526357 Iteration 62 RMS(Cart)= 0.00030690 RMS(Int)= 0.27059964 Iteration 63 RMS(Cart)= 0.00032894 RMS(Int)= 0.25901520 New curvilinear step failed, DQL= 5.44D+00 SP=-3.35D-01. ITry= 6 IFail=1 DXMaxC= 1.11D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00328058 RMS(Int)= 0.54782651 Iteration 2 RMS(Cart)= 0.01905431 RMS(Int)= 0.54108954 Iteration 3 RMS(Cart)= 0.00319269 RMS(Int)= 0.50483812 Iteration 4 RMS(Cart)= 0.00146443 RMS(Int)= 0.46959990 Iteration 5 RMS(Cart)= 0.00203968 RMS(Int)= 0.44172808 Iteration 6 RMS(Cart)= 0.00112282 RMS(Int)= 0.43177893 Iteration 7 RMS(Cart)= 0.00054484 RMS(Int)= 0.42754768 Iteration 8 RMS(Cart)= 0.00044338 RMS(Int)= 0.42416243 Iteration 9 RMS(Cart)= 0.00040496 RMS(Int)= 0.42107117 Iteration 10 RMS(Cart)= 0.00038516 RMS(Int)= 0.41811474 Iteration 11 RMS(Cart)= 0.00037318 RMS(Int)= 0.41522239 Iteration 12 RMS(Cart)= 0.00036525 RMS(Int)= 0.41235167 Iteration 13 RMS(Cart)= 0.00035974 RMS(Int)= 0.40946853 Iteration 14 RMS(Cart)= 0.00035554 RMS(Int)= 0.40653613 Iteration 15 RMS(Cart)= 0.00035296 RMS(Int)= 0.40350073 Iteration 16 RMS(Cart)= 0.00035168 RMS(Int)= 0.40025976 Iteration 17 RMS(Cart)= 0.00035219 RMS(Int)= 0.39653936 Iteration 18 RMS(Cart)= 0.00035627 RMS(Int)= 0.39088602 Iteration 19 RMS(Cart)= 0.00037428 RMS(Int)= 0.17796126 Iteration 20 RMS(Cart)= 0.00110994 RMS(Int)= 0.39540684 Iteration 21 RMS(Cart)= 0.00039257 RMS(Int)= 0.39150148 Iteration 22 RMS(Cart)= 0.00039425 RMS(Int)= 0.38456711 Iteration 23 RMS(Cart)= 0.00041707 RMS(Int)= 0.18693243 Iteration 24 RMS(Cart)= 0.00101465 RMS(Int)= 0.38609089 Iteration 25 RMS(Cart)= 0.00044953 RMS(Int)= 0.38073128 Iteration 26 RMS(Cart)= 0.00045516 RMS(Int)= 0.18525659 Iteration 27 RMS(Cart)= 0.00102942 RMS(Int)= 0.38813074 Iteration 28 RMS(Cart)= 0.00044344 RMS(Int)= 0.38361293 Iteration 29 RMS(Cart)= 0.00044420 RMS(Int)= 0.35201995 Iteration 30 RMS(Cart)= 0.00059557 RMS(Int)= 0.22149147 Iteration 31 RMS(Cart)= 0.00066052 RMS(Int)= 0.33883183 Iteration 32 RMS(Cart)= 0.00067156 RMS(Int)= 0.23442500 Iteration 33 RMS(Cart)= 0.00053445 RMS(Int)= 0.19832660 Iteration 34 RMS(Cart)= 0.00087742 RMS(Int)= 0.37522380 Iteration 35 RMS(Cart)= 0.00052872 RMS(Int)= 0.36890758 Iteration 36 RMS(Cart)= 0.00053072 RMS(Int)= 0.20145385 Iteration 37 RMS(Cart)= 0.00085314 RMS(Int)= 0.37139247 Iteration 38 RMS(Cart)= 0.00053876 RMS(Int)= 0.35599726 Iteration 39 RMS(Cart)= 0.00058958 RMS(Int)= 0.21720797 Iteration 40 RMS(Cart)= 0.00070077 RMS(Int)= 0.35092678 Iteration 41 RMS(Cart)= 0.00062387 RMS(Int)= 0.22156083 Iteration 42 RMS(Cart)= 0.00065380 RMS(Int)= 0.34804890 Iteration 43 RMS(Cart)= 0.00064015 RMS(Int)= 0.22421454 Iteration 44 RMS(Cart)= 0.00064365 RMS(Int)= 0.34563008 Iteration 45 RMS(Cart)= 0.00065180 RMS(Int)= 0.22662311 Iteration 46 RMS(Cart)= 0.00061220 RMS(Int)= 0.34243807 Iteration 47 RMS(Cart)= 0.00066328 RMS(Int)= 0.23016560 Iteration 48 RMS(Cart)= 0.00056836 RMS(Int)= 0.33401320 Iteration 49 RMS(Cart)= 0.00069102 RMS(Int)= 0.23919180 Iteration 50 RMS(Cart)= 0.00049137 RMS(Int)= 0.22352176 Iteration 51 RMS(Cart)= 0.00061092 RMS(Int)= 0.34974491 Iteration 52 RMS(Cart)= 0.00065272 RMS(Int)= 0.21436347 Iteration 53 RMS(Cart)= 0.00070801 RMS(Int)= 0.35877364 Iteration 54 RMS(Cart)= 0.00060978 RMS(Int)= 0.16976885 Iteration 55 RMS(Cart)= 0.00119288 RMS(Int)= 0.40382639 Iteration 56 RMS(Cart)= 0.00033853 RMS(Int)= 0.40048781 Iteration 57 RMS(Cart)= 0.00034081 RMS(Int)= 0.39647921 Iteration 58 RMS(Cart)= 0.00034793 RMS(Int)= 0.38814303 Iteration 59 RMS(Cart)= 0.00038632 RMS(Int)= 0.18426179 Iteration 60 RMS(Cart)= 0.00104751 RMS(Int)= 0.38865908 Iteration 61 RMS(Cart)= 0.00043043 RMS(Int)= 0.38356565 Iteration 62 RMS(Cart)= 0.00043629 RMS(Int)= 0.17779395 Iteration 63 RMS(Cart)= 0.00110798 RMS(Int)= 0.39570570 Iteration 64 RMS(Cart)= 0.00039411 RMS(Int)= 0.39191253 Iteration 65 RMS(Cart)= 0.00039643 RMS(Int)= 0.38583978 Iteration 66 RMS(Cart)= 0.00041112 RMS(Int)= 0.18426421 Iteration 67 RMS(Cart)= 0.00104197 RMS(Int)= 0.38895928 Iteration 68 RMS(Cart)= 0.00043420 RMS(Int)= 0.38432653 Iteration 69 RMS(Cart)= 0.00043649 RMS(Int)= 0.28014837 Iteration 70 RMS(Cart)= 0.00000276 RMS(Int)= 0.24737747 Iteration 71 RMS(Cart)= 0.00003734 RMS(Int)= 0.24346098 Iteration 72 RMS(Cart)= 0.00052362 RMS(Int)= 0.23607812 Iteration 73 RMS(Cart)= 0.00009849 RMS(Int)= 0.20016839 Iteration 74 RMS(Cart)= 0.00003988 RMS(Int)= 0.19487463 New curvilinear step failed, DQL= 2.46D+00 SP=-9.96D-01. ITry= 7 IFail=1 DXMaxC= 8.79D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00283448 RMS(Int)= 0.55421738 Iteration 2 RMS(Cart)= 0.01396539 RMS(Int)= 0.54515131 Iteration 3 RMS(Cart)= 0.00228085 RMS(Int)= 0.50865989 Iteration 4 RMS(Cart)= 0.00112796 RMS(Int)= 0.47357825 Iteration 5 RMS(Cart)= 0.00153162 RMS(Int)= 0.44652397 Iteration 6 RMS(Cart)= 0.00079502 RMS(Int)= 0.43731547 Iteration 7 RMS(Cart)= 0.00040376 RMS(Int)= 0.43315067 Iteration 8 RMS(Cart)= 0.00033159 RMS(Int)= 0.42978477 Iteration 9 RMS(Cart)= 0.00030362 RMS(Int)= 0.42670105 Iteration 10 RMS(Cart)= 0.00028905 RMS(Int)= 0.42374798 Iteration 11 RMS(Cart)= 0.00028019 RMS(Int)= 0.42085691 Iteration 12 RMS(Cart)= 0.00027430 RMS(Int)= 0.41798609 Iteration 13 RMS(Cart)= 0.00027023 RMS(Int)= 0.41510159 Iteration 14 RMS(Cart)= 0.00026690 RMS(Int)= 0.41216647 Iteration 15 RMS(Cart)= 0.00026497 RMS(Int)= 0.40912594 Iteration 16 RMS(Cart)= 0.00026402 RMS(Int)= 0.40587455 Iteration 17 RMS(Cart)= 0.00026444 RMS(Int)= 0.40212643 Iteration 18 RMS(Cart)= 0.00027886 RMS(Int)= 0.39591683 Iteration 19 RMS(Cart)= 0.00028338 RMS(Int)= 0.17428433 Iteration 20 RMS(Cart)= 0.00081525 RMS(Int)= 0.39895264 Iteration 21 RMS(Cart)= 0.00030439 RMS(Int)= 0.39479892 Iteration 22 RMS(Cart)= 0.00030600 RMS(Int)= 0.38456006 Iteration 23 RMS(Cart)= 0.00033889 RMS(Int)= 0.18821617 Iteration 24 RMS(Cart)= 0.00067351 RMS(Int)= 0.38404917 Iteration 25 RMS(Cart)= 0.00036591 RMS(Int)= 0.36787086 Iteration 26 RMS(Cart)= 0.00041605 RMS(Int)= 0.20534622 Iteration 27 RMS(Cart)= 0.00057203 RMS(Int)= 0.36450789 Iteration 28 RMS(Cart)= 0.00044144 RMS(Int)= 0.20681602 Iteration 29 RMS(Cart)= 0.00055205 RMS(Int)= 0.36523216 Iteration 30 RMS(Cart)= 0.00048340 RMS(Int)= 0.20340110 Iteration 31 RMS(Cart)= 0.00057431 RMS(Int)= 0.36935955 Iteration 32 RMS(Cart)= 0.00043560 RMS(Int)= 0.14140896 Iteration 33 RMS(Cart)= 0.00106034 RMS(Int)= 0.43217585 Iteration 34 RMS(Cart)= 0.00012878 RMS(Int)= 0.42929480 Iteration 35 RMS(Cart)= 0.00013552 RMS(Int)= 0.42641535 Iteration 36 RMS(Cart)= 0.00014295 RMS(Int)= 0.42346359 Iteration 37 RMS(Cart)= 0.00015082 RMS(Int)= 0.42034174 Iteration 38 RMS(Cart)= 0.00015944 RMS(Int)= 0.41682552 Iteration 39 RMS(Cart)= 0.00021684 RMS(Int)= 0.40985170 Iteration 40 RMS(Cart)= 0.00018965 RMS(Int)= 0.16060098 Iteration 41 RMS(Cart)= 0.00092454 RMS(Int)= 0.41279642 Iteration 42 RMS(Cart)= 0.00023260 RMS(Int)= 0.40952466 Iteration 43 RMS(Cart)= 0.00023526 RMS(Int)= 0.40569896 Iteration 44 RMS(Cart)= 0.00023005 RMS(Int)= 0.39968261 Iteration 45 RMS(Cart)= 0.00025939 RMS(Int)= 0.17092419 Iteration 46 RMS(Cart)= 0.00084314 RMS(Int)= 0.40233358 Iteration 47 RMS(Cart)= 0.00028695 RMS(Int)= 0.39845815 Iteration 48 RMS(Cart)= 0.00026746 RMS(Int)= 0.39256383 Iteration 49 RMS(Cart)= 0.00030240 RMS(Int)= 0.17781438 Iteration 50 RMS(Cart)= 0.00078660 RMS(Int)= 0.39535776 Iteration 51 RMS(Cart)= 0.00032201 RMS(Int)= 0.39078074 Iteration 52 RMS(Cart)= 0.00032383 RMS(Int)= 0.33839446 Iteration 53 RMS(Cart)= 0.00000389 RMS(Int)= 0.32105188 Iteration 54 RMS(Cart)= 0.00004783 RMS(Int)= 0.31817721 Iteration 55 RMS(Cart)= 0.00029474 RMS(Int)= 0.31438371 Iteration 56 RMS(Cart)= 0.00017261 RMS(Int)= 0.27904067 Iteration 57 RMS(Cart)= 0.00010690 RMS(Int)= 0.27403331 Iteration 58 RMS(Cart)= 0.00149675 RMS(Int)= 0.24164720 Iteration 59 RMS(Cart)= 0.00001702 RMS(Int)= 0.21236936 Iteration 60 RMS(Cart)= 0.00015508 RMS(Int)= 0.20883058 Iteration 61 RMS(Cart)= 0.00137987 RMS(Int)= 0.18227506 Iteration 62 RMS(Cart)= 0.00054967 RMS(Int)= 0.14595282 Iteration 63 RMS(Cart)= 0.00032656 RMS(Int)= 0.13327650 Iteration 64 RMS(Cart)= 0.00032394 RMS(Int)= 0.11970049 Iteration 65 RMS(Cart)= 0.00022055 RMS(Int)= 0.11360487 Iteration 66 RMS(Cart)= 0.00009953 RMS(Int)= 0.11123801 Iteration 67 RMS(Cart)= 0.00097224 RMS(Int)= 0.09614447 Iteration 68 RMS(Cart)= 0.00099990 RMS(Int)= 0.07003537 Iteration 69 RMS(Cart)= 0.00278660 RMS(Int)= 0.03357948 Iteration 70 RMS(Cart)= 0.00015309 RMS(Int)= 0.02981393 Iteration 71 RMS(Cart)= 0.00038295 RMS(Int)= 0.00619713 Iteration 72 RMS(Cart)= 0.00036200 RMS(Int)= 0.00414475 Iteration 73 RMS(Cart)= 0.00000637 RMS(Int)= 0.57283315 New curvilinear step failed, DQL= 5.42D+00 SP=-9.91D-01. ITry= 8 IFail=1 DXMaxC= 6.32D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00152717 RMS(Int)= 0.56065385 Iteration 2 RMS(Cart)= 0.00954247 RMS(Int)= 0.55322177 Iteration 3 RMS(Cart)= 0.00157559 RMS(Int)= 0.51717302 Iteration 4 RMS(Cart)= 0.00072344 RMS(Int)= 0.48182430 Iteration 5 RMS(Cart)= 0.00101786 RMS(Int)= 0.45333311 Iteration 6 RMS(Cart)= 0.00059396 RMS(Int)= 0.44252311 Iteration 7 RMS(Cart)= 0.00027486 RMS(Int)= 0.43821984 Iteration 8 RMS(Cart)= 0.00022146 RMS(Int)= 0.43483804 Iteration 9 RMS(Cart)= 0.00020244 RMS(Int)= 0.43174807 Iteration 10 RMS(Cart)= 0.00019266 RMS(Int)= 0.42879219 Iteration 11 RMS(Cart)= 0.00018683 RMS(Int)= 0.42590003 Iteration 12 RMS(Cart)= 0.00018599 RMS(Int)= 0.42302933 Iteration 13 RMS(Cart)= 0.00017973 RMS(Int)= 0.42014572 Iteration 14 RMS(Cart)= 0.00017794 RMS(Int)= 0.41721206 Iteration 15 RMS(Cart)= 0.00017711 RMS(Int)= 0.41417260 Iteration 16 RMS(Cart)= 0.00017478 RMS(Int)= 0.41093389 Iteration 17 RMS(Cart)= 0.00017559 RMS(Int)= 0.40721242 Iteration 18 RMS(Cart)= 0.00018885 RMS(Int)= 0.40091733 Iteration 19 RMS(Cart)= 0.00018241 RMS(Int)= 0.16887792 Iteration 20 RMS(Cart)= 0.00043880 RMS(Int)= 0.40428616 Iteration 21 RMS(Cart)= 0.00019341 RMS(Int)= 0.39941641 Iteration 22 RMS(Cart)= 0.00019890 RMS(Int)= 0.15217114 Iteration 23 RMS(Cart)= 0.00000222 RMS(Int)= 0.14926608 Iteration 24 RMS(Cart)= 0.00024862 RMS(Int)= 0.14182836 Iteration 25 RMS(Cart)= 0.00014180 RMS(Int)= 0.13868983 New curvilinear step failed, DQL= 4.41D+00 SP=-9.93D-01. ITry= 9 IFail=1 DXMaxC= 4.16D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00077136 RMS(Int)= 0.56709331 Iteration 2 RMS(Cart)= 0.00473822 RMS(Int)= 0.55917679 Iteration 3 RMS(Cart)= 0.00080007 RMS(Int)= 0.52385543 Iteration 4 RMS(Cart)= 0.00036638 RMS(Int)= 0.48839156 Iteration 5 RMS(Cart)= 0.00050139 RMS(Int)= 0.45833459 Iteration 6 RMS(Cart)= 0.00029913 RMS(Int)= 0.44819776 Iteration 7 RMS(Cart)= 0.00014421 RMS(Int)= 0.44390018 Iteration 8 RMS(Cart)= 0.00011637 RMS(Int)= 0.44046607 Iteration 9 RMS(Cart)= 0.00010576 RMS(Int)= 0.43736277 Iteration 10 RMS(Cart)= 0.00010019 RMS(Int)= 0.43439751 Iteration 11 RMS(Cart)= 0.00009685 RMS(Int)= 0.43150076 Iteration 12 RMS(Cart)= 0.00009483 RMS(Int)= 0.42862946 Iteration 13 RMS(Cart)= 0.00009216 RMS(Int)= 0.42575103 Iteration 14 RMS(Cart)= 0.00009097 RMS(Int)= 0.42283106 Iteration 15 RMS(Cart)= 0.00009018 RMS(Int)= 0.41982059 Iteration 16 RMS(Cart)= 0.00008984 RMS(Int)= 0.41662957 Iteration 17 RMS(Cart)= 0.00008965 RMS(Int)= 0.41304049 Iteration 18 RMS(Cart)= 0.00011034 RMS(Int)= 0.40632137 Iteration 19 RMS(Cart)= 0.00001866 RMS(Int)= 0.40291825 Iteration 20 RMS(Cart)= 0.00011728 RMS(Int)= 0.39821089 Iteration 21 RMS(Cart)= 0.00013333 RMS(Int)= 0.39432242 Iteration 22 RMS(Cart)= 0.00041379 RMS(Int)= 0.39099914 Iteration 23 RMS(Cart)= 0.00019187 RMS(Int)= 0.38798500 New curvilinear step failed, DQL= 2.69D-01 SP=-9.94D-01. ITry=10 IFail=1 DXMaxC= 1.96D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.01892352 RMS(Int)= 0.56474304 XScale= 0.12923253 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00378470 RMS(Int)= 0.56653115 XScale= 0.12892514 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00075694 RMS(Int)= 0.56689377 XScale= 0.12886268 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00015139 RMS(Int)= 0.56696584 XScale= 0.12885037 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00003028 RMS(Int)= 0.50938112 XScale= 0.12887774 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00000606 RMS(Int)= 0.07389677 XScale=************ RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00000606 RMS(Int)= 0.07388741 XScale=************ RedQX1 iteration 6 Try 3 RMS(Cart)= 0.00000606 RMS(Int)= 0.07386667 XScale=************ RedQX1 iteration 6 Try 4 RMS(Cart)= 0.00000606 RMS(Int)= 0.07375173 XScale=444.26341770 RedQX1 iteration 6 Try 5 RMS(Cart)= 0.00000606 RMS(Int)= 0.50938121 XScale= 0.12887772 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000605 RMS(Int)= 0.50938115 XScale= 0.12887773 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.07360025 XScale=218.81333214 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.06847162 XScale= 11.88611337 RedQX1 iteration 8 Try 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.50911263 XScale= 0.12893826 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.50911262 XScale= 0.12893827 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.50684256 XScale= 0.12945218 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.05813700 XScale= 3.97272908 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53670 0.00037 0.00000 0.00040 0.00000 2.53670 R2 2.04058 0.00007 0.00000 0.00012 0.00000 2.04058 R3 2.04970 -0.00008 0.00000 -0.00101 0.00000 2.04970 R4 2.80931 0.00062 0.00000 0.00217 0.00000 2.80931 R5 2.78418 0.00054 0.00000 0.00071 0.00000 2.78418 R6 2.53725 0.00058 0.00000 -0.00026 0.00000 2.53725 R7 2.78443 0.00045 0.00000 0.00108 0.00000 2.78443 R8 9.08728 -0.00025 0.00000 0.12447 0.00004 9.08732 R9 2.03924 0.00026 0.00000 0.00078 0.00000 2.03924 R10 2.03826 0.00008 0.00000 0.00049 0.00000 2.03826 R11 2.05941 -0.00002 0.00000 -0.00005 0.00000 2.05941 R12 2.54554 -0.00020 0.00000 -0.00109 0.00000 2.54554 R13 2.54515 -0.00001 0.00000 -0.00046 0.00000 2.54515 R14 2.05905 0.00000 0.00000 0.00020 0.00000 2.05905 R15 2.75631 0.00013 0.00000 0.00008 0.00000 2.75631 R16 2.05691 -0.00002 0.00000 0.00008 0.00000 2.05691 R17 2.05607 0.00001 0.00000 -0.00007 0.00000 2.05607 R18 2.65176 0.00007 0.00000 0.00226 0.00000 2.65176 R19 2.64773 0.00033 0.00000 0.00208 0.00000 2.64773 A1 2.15557 -0.00004 0.00000 -0.00054 0.00000 2.15557 A2 2.16937 0.00008 0.00000 0.00159 0.00000 2.16937 A3 1.95820 -0.00004 0.00000 -0.00098 0.00000 1.95820 A4 2.14561 0.00021 0.00000 -0.00199 0.00000 2.14561 A5 2.09708 0.00002 0.00000 0.00022 0.00000 2.09708 A6 2.04007 -0.00022 0.00000 0.00208 0.00000 2.04007 A7 2.14384 -0.00016 0.00000 -0.00178 0.00000 2.14384 A8 2.03625 0.00004 0.00000 -0.00227 0.00000 2.03625 A9 1.10536 0.00013 0.00000 -0.05002 -0.00001 1.10534 A10 2.10286 0.00013 0.00000 0.00435 0.00000 2.10286 A11 1.03872 -0.00031 0.00000 0.04884 0.00001 1.03873 A12 3.14157 -0.00023 0.00000 0.06629 0.00002 3.14159 A13 2.15394 -0.00004 0.00000 0.00131 0.00000 2.15394 A14 2.15423 0.00002 0.00000 -0.00049 0.00000 2.15423 A15 1.97501 0.00002 0.00000 -0.00081 0.00000 1.97501 A16 2.03121 -0.00003 0.00000 -0.00053 0.00000 2.03121 A17 2.12959 0.00007 0.00000 0.00093 0.00000 2.12959 A18 2.12232 -0.00004 0.00000 -0.00035 0.00000 2.12232 A19 2.13030 -0.00010 0.00000 0.00190 0.00000 2.13030 A20 2.03052 0.00009 0.00000 -0.00249 0.00000 2.03052 A21 2.12234 0.00001 0.00000 0.00063 0.00000 2.12234 A22 2.10524 0.00014 0.00000 0.00099 0.00000 2.10524 A23 2.13019 -0.00007 0.00000 -0.00083 0.00000 2.13019 A24 2.04775 -0.00007 0.00000 -0.00018 0.00000 2.04775 A25 2.10353 0.00011 0.00000 -0.00099 0.00000 2.10353 A26 2.13110 -0.00005 0.00000 0.00103 0.00000 2.13110 A27 2.04855 -0.00006 0.00000 -0.00002 0.00000 2.04855 A28 2.46738 -0.00230 0.00000 -0.01517 0.00000 2.46738 A29 2.23501 0.00070 0.00000 0.01517 0.00000 2.23502 D1 3.13275 0.00013 0.00000 -0.00532 0.00000 3.13275 D2 0.02350 -0.00019 0.00000 -0.01727 0.00000 0.02349 D3 -0.01962 0.00010 0.00000 0.00335 0.00000 -0.01962 D4 -3.12887 -0.00022 0.00000 -0.00860 0.00000 -3.12887 D5 0.23520 0.00003 0.00000 -0.01042 0.00000 0.23520 D6 -2.88344 -0.00058 0.00000 -0.02547 -0.00001 -2.88345 D7 0.25814 -0.00073 0.00000 0.02013 0.00001 0.25814 D8 -2.93775 0.00035 0.00000 0.00114 0.00000 -2.93775 D9 0.22680 -0.00026 0.00000 -0.01391 0.00000 0.22679 D10 -2.91481 -0.00042 0.00000 0.03169 0.00001 -2.91480 D11 -0.17183 0.00028 0.00000 0.01613 0.00000 -0.17182 D12 2.95735 0.00029 0.00000 0.02012 0.00001 2.95736 D13 3.00020 -0.00004 0.00000 0.00496 0.00000 3.00020 D14 -0.15381 -0.00002 0.00000 0.00895 0.00000 -0.15381 D15 0.00943 -0.00022 0.00000 -0.00437 0.00000 0.00943 D16 -3.13301 -0.00038 0.00000 0.00070 0.00000 -3.13301 D17 3.12722 0.00041 0.00000 0.01115 0.00000 3.12723 D18 -0.01522 0.00025 0.00000 0.01622 0.00000 -0.01521 D19 -0.01436 0.00056 0.00000 -0.03477 -0.00001 -0.01437 D20 3.12639 0.00041 0.00000 -0.02970 -0.00001 3.12638 D21 -0.16612 0.00038 0.00000 0.00941 0.00000 -0.16612 D22 2.98408 0.00037 0.00000 0.00365 0.00000 2.98408 D23 2.99785 -0.00021 0.00000 -0.00517 0.00000 2.99785 D24 -0.13514 -0.00022 0.00000 -0.01093 0.00000 -0.13514 D25 -2.64565 -0.00003 0.00000 0.31731 0.10188 -2.54377 D26 0.50454 -0.00004 0.00000 0.31155 0.10188 0.60642 D27 2.69629 -0.00056 0.00000 -0.11469 -0.00003 2.69625 D28 -0.46767 0.00018 0.00000 -0.14386 -0.00004 -0.46771 D29 -1.10736 -0.00008 0.00000 -0.44305 -0.10191 -1.20927 D30 0.00310 0.00020 0.00000 0.00088 0.00000 0.00310 D31 -3.13361 0.00005 0.00000 -0.00288 0.00000 -3.13361 D32 3.13164 0.00022 0.00000 0.00508 0.00000 3.13164 D33 -0.00507 0.00007 0.00000 0.00132 0.00000 -0.00507 D34 0.01619 -0.00024 0.00000 0.00083 0.00000 0.01619 D35 -3.13036 -0.00010 0.00000 -0.00313 0.00000 -3.13036 D36 -3.13445 -0.00023 0.00000 0.00688 0.00000 -3.13445 D37 0.00218 -0.00009 0.00000 0.00292 0.00000 0.00218 D38 0.07104 -0.00005 0.00000 -0.00616 0.00000 0.07103 D39 -3.07522 0.00009 0.00000 -0.00257 0.00000 -3.07522 D40 -3.06583 -0.00018 0.00000 -0.00238 0.00000 -3.06583 D41 0.07110 -0.00004 0.00000 0.00121 0.00000 0.07110 D42 1.79878 0.00001 0.00000 -0.17860 -0.00005 1.79873 Item Value Threshold Converged? Maximum Force 0.002303 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.000107 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy= 5.982858D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719645 0.092636 -1.479521 2 6 0 -0.481875 0.566551 -1.266754 3 6 0 -0.030143 1.895715 -1.755951 4 6 0 -0.879095 2.830642 -2.211922 5 1 0 0.141118 -1.163370 -0.081669 6 6 0 0.512758 -0.254636 -0.554680 7 6 0 1.422164 2.144367 -1.748986 8 6 0 2.288640 1.302889 -1.153085 9 6 0 1.814552 0.087380 -0.500996 10 1 0 1.759431 3.053260 -2.246381 11 1 0 3.360476 1.491938 -1.139129 12 1 0 2.551503 -0.521780 0.018258 13 16 0 -5.808935 2.024895 -1.710271 14 8 0 -4.769923 1.084209 -1.778683 15 8 0 -6.757690 2.668335 -2.515863 16 1 0 -2.055006 -0.874370 -1.135346 17 1 0 -2.499365 0.633730 -2.004624 18 1 0 -1.948814 2.693843 -2.250504 19 1 0 -0.561335 3.794886 -2.576120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342363 0.000000 3 C 2.486347 1.486625 0.000000 4 C 2.956283 2.485404 1.342653 0.000000 5 H 2.644613 2.187504 3.491497 4.640144 0.000000 6 C 2.441219 1.473327 2.522262 3.768640 1.089795 7 C 3.762070 2.519408 1.473456 2.445623 3.919458 8 C 4.199717 2.868949 2.468126 3.672834 3.441252 9 C 3.667163 2.467705 2.871914 4.208145 2.130866 10 H 4.632206 3.488100 2.187009 2.648125 5.008480 11 H 5.280297 3.954275 3.469842 4.573508 4.305014 12 H 4.567663 3.469452 3.956892 5.289748 2.496312 13 S 4.528705 5.540852 5.780416 5.020379 6.944099 14 O 3.221322 4.349414 4.808801 4.286755 5.661254 15 O 5.752403 6.735253 6.814272 5.888685 8.258379 16 H 1.079826 2.137350 3.486917 4.033472 2.452900 17 H 1.084656 2.149240 2.784152 2.737640 3.728200 18 H 2.722721 2.764967 2.136091 1.079120 4.893848 19 H 4.031236 3.484666 2.135811 1.078600 5.594642 6 7 8 9 10 6 C 0.000000 7 C 2.829947 0.000000 8 C 2.436745 1.346835 0.000000 9 C 1.347043 2.437754 1.458575 0.000000 10 H 3.918956 1.089603 2.130529 3.441779 0.000000 11 H 3.391400 2.134161 1.088470 2.184005 2.495411 12 H 2.134503 3.392182 2.184161 1.088024 4.305447 13 S 6.818758 7.232189 8.148771 7.958257 7.656703 14 O 5.585464 6.282258 7.089606 6.780963 6.835815 15 O 8.077712 8.232415 9.249741 9.176293 8.530073 16 H 2.704563 4.645432 4.858810 4.037431 5.586645 17 H 3.458962 4.210198 4.908960 4.601008 4.904071 18 H 4.198652 3.452091 4.592940 4.900749 3.725624 19 H 4.651722 2.709729 4.044432 4.867913 2.458595 11 12 13 14 15 11 H 0.000000 12 H 2.459480 0.000000 13 S 9.202627 8.909000 0.000000 14 O 8.165700 7.707884 1.403252 0.000000 15 O 10.278940 10.161677 1.401118 2.646528 0.000000 16 H 5.909897 4.761832 4.777893 3.408913 6.047464 17 H 5.985260 5.562240 3.602116 2.325815 4.747033 18 H 5.555923 5.978324 3.954729 3.282102 4.816260 19 H 4.769603 5.920655 5.605343 5.069111 6.298220 16 17 18 19 16 H 0.000000 17 H 1.796514 0.000000 18 H 3.739919 2.146539 0.000000 19 H 5.109680 3.751730 1.800949 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 0.379269 -1.182345 -0.462955 2 6 0 1.548398 -0.607193 -0.140036 3 6 0 1.733811 0.866440 -0.076151 4 6 0 0.705828 1.730133 -0.075091 5 1 0 2.561113 -2.512880 0.217644 6 6 0 2.732931 -1.440170 0.131480 7 6 0 3.122663 1.357399 -0.042640 8 6 0 4.170566 0.527270 0.120911 9 6 0 3.965649 -0.910808 0.252748 10 1 0 3.257806 2.433313 -0.149316 11 1 0 5.195795 0.891204 0.155929 12 1 0 4.842413 -1.525410 0.446004 13 16 0 -3.951515 -0.104930 0.306881 14 8 0 -2.798874 -0.735863 -0.185521 15 8 0 -5.075546 0.612124 -0.123838 16 1 0 0.236383 -2.251164 -0.519824 17 1 0 -0.529957 -0.634897 -0.686757 18 1 0 -0.328107 1.423318 -0.111748 19 1 0 0.829458 2.800939 -0.036761 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7870248 0.2823374 0.2587211 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 304.1213060056 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139095906638E-01 A.U. after 7 cycles NFock= 6 Conv=0.54D-08 -V/T= 0.9996 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 -0.000629118 0.000383891 0.000708494 2 6 -0.000075317 -0.000378935 -0.000306993 3 6 0.000438831 -0.001714757 -0.002505676 4 6 -0.000341110 0.000496211 0.000419298 5 1 0.000006245 0.000034442 0.000020255 6 6 0.000571247 -0.000091155 0.000490622 7 6 0.000328902 0.001128059 0.001032677 8 6 -0.000049807 -0.000027898 -0.000179106 9 6 -0.000229814 -0.000130970 0.000059601 10 1 0.000016721 0.000114463 0.000216143 11 1 -0.000016509 -0.000000534 0.000008550 12 1 0.000020565 -0.000030549 -0.000034977 13 16 -0.000151307 0.000215610 0.001946765 14 8 0.000303532 0.000306551 -0.001321230 15 8 0.000067126 -0.000286554 -0.000882659 16 1 -0.000010620 -0.000072075 -0.000005709 17 1 0.000002262 -0.000055729 0.000108324 18 1 -0.000286438 0.000105913 0.000407521 19 1 0.000034610 0.000004017 -0.000181899 ------------------------------------------------------------------- Cartesian Forces: Max 0.002505676 RMS 0.000612801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002302874 RMS 0.000352410 Search for a saddle point. Step number 62 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 59 60 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00086 -0.00001 0.00364 0.00686 0.00915 Eigenvalues --- 0.01094 0.01545 0.01907 0.02053 0.02330 Eigenvalues --- 0.02409 0.02678 0.03084 0.03520 0.03753 Eigenvalues --- 0.05559 0.06592 0.08653 0.08910 0.09956 Eigenvalues --- 0.10471 0.10735 0.10905 0.10986 0.11319 Eigenvalues --- 0.11429 0.12270 0.15093 0.15586 0.18521 Eigenvalues --- 0.19808 0.25191 0.26281 0.26450 0.26557 Eigenvalues --- 0.27270 0.27519 0.27722 0.28106 0.28201 Eigenvalues --- 0.40550 0.41728 0.42934 0.45341 0.53588 Eigenvalues --- 0.60112 0.63150 0.66052 0.69465 0.72747 Eigenvalues --- 1.58927 Eigenvectors required to have negative eigenvalues: D42 R8 D28 D29 D27 1 -0.47341 0.46197 -0.42697 -0.36774 -0.34613 D10 D7 A12 D19 D20 1 0.13397 0.12583 0.11283 -0.10970 -0.10546 RFO step: Lambda0=9.974865453D-05 Lambda=-1.43372285D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00280355 RMS(Int)= 0.04569660 Iteration 2 RMS(Cart)= 0.03996110 RMS(Int)= 0.03290692 Iteration 3 RMS(Cart)= 0.00140350 RMS(Int)= 0.03245842 New curvilinear step failed: FormB failed. Iteration 1 RMS(Cart)= 0.00259352 RMS(Int)= 0.03904363 Iteration 2 RMS(Cart)= 0.01193061 RMS(Int)= 0.02069243 Iteration 3 RMS(Cart)= 0.01035499 RMS(Int)= 0.01837511 Iteration 4 RMS(Cart)= 0.00189897 RMS(Int)= 0.01850121 Iteration 5 RMS(Cart)= 0.01871618 RMS(Int)= 0.01508529 Iteration 6 RMS(Cart)= 0.00083194 RMS(Int)= 0.01500867 New curvilinear step failed, DQL= 5.43D+00 SP=-4.33D-02. ITry= 2 IFail=1 DXMaxC= 1.17D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00238716 RMS(Int)= 0.03247563 Iteration 2 RMS(Cart)= 0.03512968 RMS(Int)= 0.02920176 Iteration 3 RMS(Cart)= 0.00314426 RMS(Int)= 0.02594114 Iteration 4 RMS(Cart)= 0.00102022 RMS(Int)= 0.02656564 SLEqS3 Cycle: 60 Max:0.917663E-01 RMS: 5945.33 Conv:0.339518E-01 Iteration 5 RMS(Cart)= 0.02827323 RMS(Int)= 0.01360173 Iteration 6 RMS(Cart)= 0.00652582 RMS(Int)= 0.01329279 SLEqS3 Cycle: 15 Max:0.894817E-01 RMS: 2304.78 Conv:0.131687E-01 Iteration 7 RMS(Cart)= 0.00342390 RMS(Int)= 0.01325457 SLEqS3 Cycle: 15 Max:0.890943E-01 RMS: 832.488 Conv:0.475674E-02 Iteration 8 RMS(Cart)= 0.00028740 RMS(Int)= 0.01324263 SLEqS3 Cycle: 15 Max:0.887473E-01 RMS: 192.997 Conv:0.110278E-02 Iteration 9 RMS(Cart)= 0.00072668 RMS(Int)= 0.01322967 SLEqS3 Cycle: 15 Max:0.888579E-01 RMS: 156.566 Conv:0.894539E-03 Iteration 10 RMS(Cart)= 0.00002985 RMS(Int)= 0.01322966 SLEqS3 Cycle: 15 Max:0.886851E-01 RMS: 62.8356 Conv:0.358992E-03 New curvilinear step failed: FormB failed. ITry= 3 IFail=2 DXMaxC= 1.27D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00218558 RMS(Int)= 0.02605681 Iteration 2 RMS(Cart)= 0.03204826 RMS(Int)= 0.02647698 New curvilinear step failed: FormB failed. ITry= 4 IFail=2 DXMaxC= 1.40D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00196217 RMS(Int)= 0.02049682 Iteration 2 RMS(Cart)= 0.00837433 RMS(Int)= 0.01309778 Iteration 3 RMS(Cart)= 0.00943033 RMS(Int)= 0.01341793 Iteration 4 RMS(Cart)= 0.00164204 RMS(Int)= 0.01272230 New curvilinear step failed: FormB failed. ITry= 5 IFail=2 DXMaxC= 7.42D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00170487 RMS(Int)= 0.01608851 Iteration 2 RMS(Cart)= 0.00731447 RMS(Int)= 0.01075410 Iteration 3 RMS(Cart)= 0.00203768 RMS(Int)= 0.00993865 New curvilinear step failed: FormB failed. ITry= 6 IFail=2 DXMaxC= 4.74D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00137055 RMS(Int)= 0.01267577 Iteration 2 RMS(Cart)= 0.02125606 RMS(Int)= 0.01774789 Iteration 3 RMS(Cart)= 0.00287612 RMS(Int)= 0.01501196 Iteration 4 RMS(Cart)= 0.00141963 RMS(Int)= 0.01386574 SLEqS3 Cycle: 60 Max:0.439100E-01 RMS: 5483.01 Conv:0.303955E-01 Iteration 5 RMS(Cart)= 0.01703165 RMS(Int)= 0.00722341 Iteration 6 RMS(Cart)= 0.00406343 RMS(Int)= 0.00672570 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.57341991 ITry= 7 IFail=0 DXMaxC= 6.14D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53670 0.00037 0.00000 0.00022 0.00002 2.53671 R2 2.04058 0.00007 0.00000 0.00010 0.00000 2.04057 R3 2.04970 -0.00008 0.00000 -0.00087 -0.00042 2.04928 R4 2.80931 0.00063 0.00000 0.00170 -0.00093 2.80838 R5 2.78418 0.00054 0.00000 0.00082 0.00029 2.78447 R6 2.53725 0.00058 0.00000 0.00009 -0.00009 2.53716 R7 2.78443 0.00046 0.00000 0.00065 0.00002 2.78445 R8 9.08732 -0.00025 0.00000 0.11097 0.00008 9.08739 R9 2.03924 0.00026 0.00000 0.00078 0.00041 2.03965 R10 2.03826 0.00008 0.00000 0.00045 0.00004 2.03830 R11 2.05941 -0.00002 0.00000 0.00001 -0.00003 2.05938 R12 2.54554 -0.00021 0.00000 -0.00079 0.00139 2.54693 R13 2.54515 -0.00001 0.00000 -0.00040 -0.00021 2.54494 R14 2.05905 0.00000 0.00000 0.00018 0.00009 2.05914 R15 2.75631 0.00012 0.00000 0.00012 0.00180 2.75810 R16 2.05691 -0.00002 0.00000 0.00009 0.00003 2.05694 R17 2.05607 0.00001 0.00000 0.00001 0.00000 2.05607 R18 2.65176 0.00007 0.00000 0.00228 0.00101 2.65277 R19 2.64773 0.00033 0.00000 0.00188 -0.00088 2.64685 A1 2.15557 -0.00004 0.00000 -0.00029 -0.00027 2.15530 A2 2.16937 0.00008 0.00000 0.00167 0.00072 2.17009 A3 1.95820 -0.00004 0.00000 -0.00132 -0.00043 1.95778 A4 2.14561 0.00020 0.00000 -0.00163 0.00134 2.14696 A5 2.09708 0.00002 0.00000 0.00042 0.00171 2.09879 A6 2.04007 -0.00021 0.00000 0.00155 -0.00293 2.03714 A7 2.14384 -0.00017 0.00000 -0.00103 0.00145 2.14530 A8 2.03625 0.00002 0.00000 0.00007 0.00559 2.04184 A9 1.10534 0.00009 0.00000 -0.04276 -0.00559 1.09975 A10 2.10286 0.00016 0.00000 0.00124 -0.00708 2.09578 A11 1.03873 -0.00027 0.00000 0.04235 0.00708 1.04581 A12 3.14159 -0.00017 0.00000 0.06778 0.00000 3.14159 A13 2.15394 -0.00004 0.00000 0.00118 0.00027 2.15421 A14 2.15423 0.00002 0.00000 -0.00039 -0.00005 2.15419 A15 1.97501 0.00002 0.00000 -0.00079 -0.00022 1.97479 A16 2.03121 -0.00003 0.00000 -0.00055 -0.00002 2.03119 A17 2.12959 0.00007 0.00000 0.00123 0.00008 2.12966 A18 2.12232 -0.00004 0.00000 -0.00064 -0.00005 2.12226 A19 2.13030 -0.00008 0.00000 0.00123 -0.00332 2.12698 A20 2.03052 0.00008 0.00000 -0.00167 0.00128 2.03180 A21 2.12234 0.00000 0.00000 0.00048 0.00205 2.12438 A22 2.10524 0.00014 0.00000 0.00092 0.00007 2.10530 A23 2.13019 -0.00007 0.00000 -0.00077 -0.00014 2.13005 A24 2.04775 -0.00007 0.00000 -0.00016 0.00007 2.04782 A25 2.10353 0.00011 0.00000 -0.00041 0.00115 2.10468 A26 2.13110 -0.00005 0.00000 0.00059 -0.00040 2.13070 A27 2.04855 -0.00006 0.00000 -0.00017 -0.00076 2.04779 A28 2.46738 -0.00230 0.00000 -0.01645 -0.00995 2.45743 A29 2.23502 0.00070 0.00000 0.00930 0.00550 2.24052 D1 3.13275 0.00014 0.00000 -0.00312 -0.00163 3.13112 D2 0.02349 -0.00019 0.00000 -0.01596 -0.00677 0.01672 D3 -0.01962 0.00010 0.00000 0.00458 0.00208 -0.01753 D4 -3.12887 -0.00022 0.00000 -0.00826 -0.00305 -3.13193 D5 0.23520 0.00003 0.00000 -0.02242 -0.00985 0.22535 D6 -2.88345 -0.00059 0.00000 -0.03663 -0.00818 -2.89163 D7 0.25814 -0.00071 0.00000 0.00914 -0.00818 0.24997 D8 -2.93775 0.00035 0.00000 -0.00999 -0.00480 -2.94255 D9 0.22679 -0.00028 0.00000 -0.02420 -0.00313 0.22366 D10 -2.91480 -0.00039 0.00000 0.02157 -0.00313 -2.91793 D11 -0.17182 0.00028 0.00000 0.02507 0.00860 -0.16322 D12 2.95736 0.00030 0.00000 0.02963 0.00855 2.96591 D13 3.00020 -0.00003 0.00000 0.01304 0.00371 3.00391 D14 -0.15381 -0.00001 0.00000 0.01760 0.00365 -0.15015 D15 0.00943 -0.00022 0.00000 -0.00454 -0.00295 0.00647 D16 -3.13301 -0.00037 0.00000 -0.00019 -0.00167 -3.13468 D17 3.12723 0.00043 0.00000 0.01018 -0.00451 3.12271 D18 -0.01521 0.00027 0.00000 0.01452 -0.00323 -0.01844 D19 -0.01437 0.00054 0.00000 -0.03616 -0.00451 -0.01888 D20 3.12638 0.00039 0.00000 -0.03182 -0.00323 3.12315 D21 -0.16612 0.00039 0.00000 0.01548 0.00081 -0.16530 D22 2.98408 0.00038 0.00000 0.01009 0.00026 2.98434 D23 2.99785 -0.00022 0.00000 0.00166 0.00232 3.00017 D24 -0.13514 -0.00023 0.00000 -0.00373 0.00177 -0.13337 D25 -2.54377 -0.00003 0.00000 0.31636 -3.01670 0.72271 D26 0.60642 -0.00004 0.00000 0.31097 -3.01726 -2.41084 D27 2.69625 -0.00055 0.00000 -0.08628 -0.04047 2.65579 D28 -0.46771 0.00017 0.00000 -0.11651 -0.04198 -0.50969 D29 -1.20927 -0.00007 0.00000 -0.40770 2.97705 1.76778 D30 0.00310 0.00020 0.00000 -0.00089 -0.00069 0.00241 D31 -3.13361 0.00005 0.00000 -0.00317 -0.00022 -3.13383 D32 3.13164 0.00022 0.00000 0.00391 -0.00075 3.13089 D33 -0.00507 0.00007 0.00000 0.00163 -0.00028 -0.00535 D34 0.01619 -0.00024 0.00000 0.00140 0.00132 0.01751 D35 -3.13036 -0.00011 0.00000 -0.00224 0.00062 -3.12973 D36 -3.13445 -0.00023 0.00000 0.00707 0.00190 -3.13255 D37 0.00218 -0.00009 0.00000 0.00342 0.00120 0.00339 D38 0.07103 -0.00005 0.00000 -0.00922 -0.00177 0.06927 D39 -3.07522 0.00009 0.00000 -0.00704 -0.00221 -3.07743 D40 -3.06583 -0.00018 0.00000 -0.00573 -0.00110 -3.06693 D41 0.07110 -0.00004 0.00000 -0.00356 -0.00154 0.06956 D42 1.79873 0.00001 0.00000 -0.13462 -0.06415 1.73458 Item Value Threshold Converged? Maximum Force 0.002303 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.061429 0.001800 NO RMS Displacement 0.015597 0.001200 NO Predicted change in Energy= 1.540999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.725608 0.096122 -1.481030 2 6 0 -0.485887 0.566113 -1.270886 3 6 0 -0.029558 1.893386 -1.759449 4 6 0 -0.872818 2.829368 -2.223608 5 1 0 0.135986 -1.164078 -0.085406 6 6 0 0.507734 -0.254186 -0.556063 7 6 0 1.421809 2.147369 -1.747890 8 6 0 2.285880 1.307159 -1.146978 9 6 0 1.809460 0.090140 -0.497285 10 1 0 1.758802 3.056390 -2.245335 11 1 0 3.357408 1.497525 -1.127339 12 1 0 2.545213 -0.518521 0.024252 13 16 0 -5.814197 1.992388 -1.690160 14 8 0 -4.766272 1.064482 -1.797174 15 8 0 -6.729371 2.692757 -2.486258 16 1 0 -2.062439 -0.870691 -1.137753 17 1 0 -2.504649 0.638440 -2.005420 18 1 0 -1.942537 2.694214 -2.272609 19 1 0 -0.550138 3.792742 -2.585836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342372 0.000000 3 C 2.486817 1.486130 0.000000 4 C 2.957923 2.485904 1.342607 0.000000 5 H 2.646017 2.187613 3.489686 4.640820 0.000000 6 C 2.442560 1.473480 2.519700 3.767617 1.089779 7 C 3.766307 2.523333 1.473468 2.440645 3.922100 8 C 4.203598 2.871793 2.465773 3.667918 3.443253 9 C 3.669400 2.468527 2.868230 4.204543 2.131483 10 H 4.635565 3.491369 2.187897 2.641483 5.011105 11 H 5.284513 3.957151 3.468113 4.568416 4.306658 12 H 4.569855 3.470069 3.953269 5.286225 2.496626 13 S 4.511776 5.531812 5.785901 5.040072 6.924103 14 O 3.206759 4.341319 4.808842 4.296004 5.650555 15 O 5.726311 6.706775 6.786364 5.864031 8.232399 16 H 1.079825 2.137206 3.487009 4.035433 2.454911 17 H 1.084434 2.149458 2.785940 2.740555 3.729408 18 H 2.724653 2.766603 2.136386 1.079336 4.898013 19 H 4.033277 3.484875 2.135760 1.078620 5.594013 6 7 8 9 10 6 C 0.000000 7 C 2.832569 0.000000 8 C 2.439012 1.346723 0.000000 9 C 1.347778 2.438540 1.459525 0.000000 10 H 3.921571 1.089649 2.131668 3.443383 0.000000 11 H 3.393447 2.133992 1.088484 2.184912 2.497102 12 H 2.134937 3.392564 2.184524 1.088027 4.306909 13 S 6.804417 7.237896 8.147137 7.947430 7.667505 14 O 5.576234 6.282311 7.086219 6.773427 6.837041 15 O 8.048964 8.202705 9.218910 9.145560 8.499373 16 H 2.706332 4.649832 4.863229 4.040421 5.590223 17 H 3.460039 4.214293 4.912563 4.602895 4.907245 18 H 4.200407 3.448651 4.590258 4.900046 3.719116 19 H 4.649376 2.701478 4.036264 4.861996 2.447316 11 12 13 14 15 11 H 0.000000 12 H 2.459729 0.000000 13 S 9.202173 8.895146 0.000000 14 O 8.162743 7.699436 1.403784 0.000000 15 O 10.247846 10.130788 1.400654 2.641945 0.000000 16 H 5.914668 4.764949 4.751638 3.389756 6.024689 17 H 5.989387 5.564102 3.589662 2.310804 4.722255 18 H 5.552758 5.978054 3.977633 3.294776 4.791600 19 H 4.760687 5.914452 5.635054 5.083422 6.277165 16 17 18 19 16 H 0.000000 17 H 1.796072 0.000000 18 H 3.743103 2.147921 0.000000 19 H 5.111909 3.755878 1.801014 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 0.367858 -1.175202 -0.464158 2 6 0 1.540549 -0.605825 -0.143899 3 6 0 1.735151 0.866110 -0.079690 4 6 0 0.714214 1.738023 -0.086710 5 1 0 2.546206 -2.515250 0.214429 6 6 0 2.721517 -1.442871 0.131446 7 6 0 3.124253 1.355786 -0.038185 8 6 0 4.167551 0.521249 0.131347 9 6 0 3.955871 -0.917123 0.259762 10 1 0 3.262414 2.431418 -0.144309 11 1 0 5.193993 0.881048 0.173290 12 1 0 4.829620 -1.535055 0.456040 13 16 0 -3.951940 -0.125952 0.306904 14 8 0 -2.798350 -0.732007 -0.215147 15 8 0 -5.047706 0.648496 -0.094794 16 1 0 0.220273 -2.243316 -0.522236 17 1 0 -0.538934 -0.624014 -0.687580 18 1 0 -0.322059 1.439822 -0.133406 19 1 0 0.846185 2.807789 -0.046649 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7673634 0.2833541 0.2594658 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 304.2225294657 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001893 0.000018 0.000645 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139441665196E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9996 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 -0.000253748 0.000191982 0.000586154 2 6 0.000378553 -0.000207015 0.000142088 3 6 0.000236727 -0.000797762 -0.003199199 4 6 -0.001120812 0.000440754 0.000313253 5 1 0.000057267 0.000072797 0.000023860 6 6 0.001373834 0.000078150 0.000306459 7 6 0.000393504 0.000272337 0.001528570 8 6 -0.000031396 -0.000571185 0.000077994 9 6 -0.000848632 0.000157849 -0.000238331 10 1 0.000020391 0.000002735 0.000323847 11 1 -0.000041285 -0.000087063 0.000043089 12 1 -0.000024104 0.000000454 -0.000040072 13 16 0.000459012 -0.000521003 0.002165223 14 8 0.000353589 0.000370587 -0.001087043 15 8 -0.000651598 0.000409710 -0.001314520 16 1 -0.000028732 -0.000032307 0.000096700 17 1 -0.000037575 0.000039552 0.000017320 18 1 -0.000223703 0.000165111 0.000474583 19 1 -0.000011291 0.000014316 -0.000219975 ------------------------------------------------------------------- Cartesian Forces: Max 0.003199199 RMS 0.000703919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001719812 RMS 0.000425973 Search for a saddle point. Step number 63 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00078 0.00000 0.00497 0.00588 0.00813 Eigenvalues --- 0.01075 0.01375 0.01857 0.01930 0.02331 Eigenvalues --- 0.02356 0.02664 0.03023 0.03486 0.03759 Eigenvalues --- 0.05045 0.06560 0.08515 0.08748 0.09719 Eigenvalues --- 0.10465 0.10728 0.10880 0.10985 0.11272 Eigenvalues --- 0.11388 0.11826 0.14005 0.15142 0.15724 Eigenvalues --- 0.18588 0.25019 0.26205 0.26446 0.26556 Eigenvalues --- 0.27140 0.27502 0.27693 0.28022 0.28108 Eigenvalues --- 0.40536 0.41716 0.42849 0.45003 0.53587 Eigenvalues --- 0.59976 0.63139 0.66019 0.69373 0.72746 Eigenvalues --- 1.58637 Eigenvectors required to have negative eigenvalues: D42 D28 R8 D27 D29 1 -0.46163 -0.42532 0.39261 -0.31511 -0.27554 D10 D7 D26 D25 A12 1 0.20230 0.19524 -0.17480 -0.14831 -0.14045 RFO step: Lambda0=5.052929520D-05 Lambda=-1.30138798D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00207390 RMS(Int)= 0.02620017 SLEqS3 Cycle: 60 Max:0.104765 RMS: 383.290 Conv:0.205518E-02 Iteration 2 RMS(Cart)= 0.01992159 RMS(Int)= 0.01975078 SLEqS3 Cycle: 21 Max:0.100599 RMS: 53.0923 Conv:0.283323E-03 Iteration 3 RMS(Cart)= 0.00779281 RMS(Int)= 0.02191899 SLEqS3 Cycle: 30 Max:0.102284 RMS: 32.0990 Conv:0.171562E-03 Iteration 4 RMS(Cart)= 0.00415996 RMS(Int)= 0.02071744 SLEqS3 Cycle: 571 Max:0.107617 RMS:0.253084E-01 Conv:0.318656E-04 SLEqS3 Cycle: 571 Max:0.110588 RMS:0.252196E-01 Conv:0.318656E-04 Iteration 5 RMS(Cart)= 0.02466651 RMS(Int)= 0.01684893 SLEqS3 Cycle: 571 Max:0.239207E-01 RMS:0.517780E-02 Conv:0.133307E-02 SLEqS3 Cycle: 326 Max:0.108379E-01 RMS:0.244806E-02 Conv:0.133307E-02 Iteration 6 RMS(Cart)= 0.06323182 RMS(Int)= 0.00318845 Iteration 7 RMS(Cart)= 0.00835273 RMS(Int)= 0.00123029 Iteration 8 RMS(Cart)= 0.00005466 RMS(Int)= 0.00122321 Iteration 9 RMS(Cart)= 0.00000317 RMS(Int)= 0.00122321 Iteration 10 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53671 0.00012 0.00000 0.00071 0.00071 2.53742 R2 2.04057 0.00007 0.00000 0.00007 0.00007 2.04064 R3 2.04928 0.00004 0.00000 -0.00020 -0.00020 2.04909 R4 2.80838 0.00051 0.00000 0.00530 0.00594 2.81432 R5 2.78447 0.00047 0.00000 -0.00002 -0.00009 2.78438 R6 2.53716 0.00109 0.00000 -0.00113 -0.00113 2.53603 R7 2.78445 0.00066 0.00000 0.00226 0.00282 2.78727 R8 9.08739 -0.00020 0.00000 0.08058 0.08058 9.16798 R9 2.03965 0.00018 0.00000 0.00038 0.00038 2.04003 R10 2.03830 0.00008 0.00000 0.00050 0.00050 2.03879 R11 2.05938 -0.00007 0.00000 -0.00004 -0.00004 2.05935 R12 2.54693 -0.00122 0.00000 -0.00366 -0.00429 2.54265 R13 2.54494 0.00014 0.00000 -0.00059 -0.00058 2.54436 R14 2.05914 -0.00014 0.00000 0.00023 0.00023 2.05937 R15 2.75810 -0.00067 0.00000 -0.00236 -0.00294 2.75516 R16 2.05694 -0.00006 0.00000 0.00001 0.00001 2.05695 R17 2.05607 -0.00004 0.00000 -0.00013 -0.00013 2.05594 R18 2.65277 0.00014 0.00000 0.00054 0.00054 2.65331 R19 2.64685 0.00138 0.00000 0.00318 0.00318 2.65003 A1 2.15530 -0.00002 0.00000 -0.00103 -0.00103 2.15427 A2 2.17009 0.00001 0.00000 0.00080 0.00079 2.17088 A3 1.95778 0.00002 0.00000 0.00026 0.00026 1.95803 A4 2.14696 0.00005 0.00000 -0.00454 -0.00525 2.14170 A5 2.09879 -0.00022 0.00000 -0.00268 -0.00342 2.09537 A6 2.03714 0.00017 0.00000 0.00739 0.00882 2.04596 A7 2.14530 -0.00019 0.00000 -0.02097 -0.02215 2.12314 A8 2.04184 -0.00083 0.00000 -0.01317 -0.01577 2.02607 A9 1.09975 0.00068 0.00000 -0.03343 -0.03849 1.06126 A10 2.09578 0.00104 0.00000 0.03463 0.03818 2.13396 A11 1.04581 -0.00088 0.00000 0.01334 0.01781 1.06362 A12 3.14159 -0.00023 0.00000 -0.07382 -0.07604 3.06555 A13 2.15421 -0.00005 0.00000 0.00135 0.00135 2.15556 A14 2.15419 0.00008 0.00000 -0.00057 -0.00057 2.15362 A15 1.97479 -0.00003 0.00000 -0.00078 -0.00078 1.97400 A16 2.03119 -0.00007 0.00000 -0.00046 -0.00045 2.03074 A17 2.12966 0.00023 0.00000 0.00104 0.00098 2.13064 A18 2.12226 -0.00016 0.00000 -0.00046 -0.00046 2.12180 A19 2.12698 0.00025 0.00000 0.00826 0.00955 2.13652 A20 2.03180 -0.00003 0.00000 -0.00616 -0.00683 2.02497 A21 2.12438 -0.00023 0.00000 -0.00203 -0.00269 2.12169 A22 2.10530 0.00014 0.00000 0.00083 0.00099 2.10630 A23 2.13005 0.00002 0.00000 -0.00061 -0.00070 2.12934 A24 2.04782 -0.00016 0.00000 -0.00025 -0.00034 2.04747 A25 2.10468 0.00010 0.00000 -0.00308 -0.00365 2.10104 A26 2.13070 -0.00006 0.00000 0.00217 0.00243 2.13313 A27 2.04779 -0.00004 0.00000 0.00096 0.00122 2.04901 A28 2.45743 -0.00172 0.00000 -0.00220 -0.00220 2.45523 A29 2.24052 0.00068 0.00000 0.00679 0.00679 2.24731 D1 3.13112 0.00020 0.00000 -0.00742 -0.00743 3.12369 D2 0.01672 -0.00006 0.00000 -0.01520 -0.01520 0.00152 D3 -0.01753 0.00009 0.00000 -0.00286 -0.00287 -0.02040 D4 -3.13193 -0.00017 0.00000 -0.01064 -0.01064 3.14062 D5 0.22535 0.00011 0.00000 0.00867 0.00808 0.23343 D6 -2.89163 -0.00068 0.00000 -0.01449 -0.01288 -2.90451 D7 0.24997 -0.00048 0.00000 0.04982 0.04727 0.29723 D8 -2.94255 0.00036 0.00000 0.01606 0.01547 -2.92707 D9 0.22366 -0.00044 0.00000 -0.00711 -0.00549 0.21817 D10 -2.91793 -0.00023 0.00000 0.05720 0.05466 -2.86327 D11 -0.16322 0.00022 0.00000 -0.00186 -0.00240 -0.16561 D12 2.96591 0.00026 0.00000 0.00827 0.00724 2.97315 D13 3.00391 -0.00003 0.00000 -0.00900 -0.00955 2.99436 D14 -0.15015 0.00002 0.00000 0.00113 0.00009 -0.15006 D15 0.00647 -0.00016 0.00000 0.00728 0.00673 0.01320 D16 -3.13468 -0.00035 0.00000 0.01047 0.00991 -3.12477 D17 3.12271 0.00063 0.00000 0.03046 0.02820 -3.13227 D18 -0.01844 0.00044 0.00000 0.03365 0.03138 0.01294 D19 -0.01888 0.00042 0.00000 -0.03445 -0.03164 -0.05052 D20 3.12315 0.00024 0.00000 -0.03127 -0.02845 3.09470 D21 -0.16530 0.00052 0.00000 0.00696 0.00558 -0.15972 D22 2.98434 0.00049 0.00000 -0.00348 -0.00443 2.97990 D23 3.00017 -0.00024 0.00000 -0.01471 -0.01462 2.98555 D24 -0.13337 -0.00026 0.00000 -0.02516 -0.02464 -0.15801 D25 0.72271 -0.00001 0.00000 -0.11990 -0.11985 0.60286 D26 -2.41084 -0.00003 0.00000 -0.13034 -0.12987 -2.54070 D27 2.65579 -0.00048 0.00000 -0.06983 -0.07037 2.58541 D28 -0.50969 0.00008 0.00000 -0.10988 -0.10863 -0.61832 D29 1.76778 -0.00005 0.00000 0.02785 0.02714 1.79491 D30 0.00241 0.00015 0.00000 0.00296 0.00270 0.00511 D31 -3.13383 0.00002 0.00000 -0.00708 -0.00681 -3.14064 D32 3.13089 0.00020 0.00000 0.01362 0.01284 -3.13946 D33 -0.00535 0.00006 0.00000 0.00358 0.00333 -0.00203 D34 0.01751 -0.00023 0.00000 -0.00083 -0.00039 0.01712 D35 -3.12973 -0.00011 0.00000 -0.00814 -0.00768 -3.13741 D36 -3.13255 -0.00021 0.00000 0.01015 0.01016 -3.12239 D37 0.00339 -0.00009 0.00000 0.00284 0.00287 0.00626 D38 0.06927 -0.00006 0.00000 -0.00351 -0.00298 0.06629 D39 -3.07743 0.00007 0.00000 0.00607 0.00609 -3.07134 D40 -3.06693 -0.00017 0.00000 0.00346 0.00398 -3.06295 D41 0.06956 -0.00004 0.00000 0.01304 0.01304 0.08260 D42 1.73458 0.00000 0.00000 -0.12873 -0.12873 1.60585 Item Value Threshold Converged? Maximum Force 0.001720 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.403874 0.001800 NO RMS Displacement 0.091555 0.001200 NO Predicted change in Energy=-2.262742D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.717043 0.125102 -1.579622 2 6 0 -0.481853 0.587568 -1.327840 3 6 0 -0.002095 1.909598 -1.817739 4 6 0 -0.848310 2.827386 -2.310255 5 1 0 0.066668 -1.127715 -0.086465 6 6 0 0.470373 -0.232129 -0.558189 7 6 0 1.451648 2.144043 -1.733006 8 6 0 2.281188 1.305933 -1.083183 9 6 0 1.769160 0.100073 -0.443335 10 1 0 1.821292 3.039955 -2.231313 11 1 0 3.352658 1.487504 -1.021582 12 1 0 2.474435 -0.503907 0.123628 13 16 0 -5.830233 1.888310 -1.552938 14 8 0 -4.766238 0.995188 -1.757045 15 8 0 -6.712824 2.706696 -2.272537 16 1 0 -2.071580 -0.838076 -1.243922 17 1 0 -2.472447 0.668090 -2.136669 18 1 0 -1.915887 2.680284 -2.373853 19 1 0 -0.530095 3.787216 -2.686363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342745 0.000000 3 C 2.486398 1.489272 0.000000 4 C 2.931017 2.473098 1.342008 0.000000 5 H 2.642101 2.187255 3.496757 4.628742 0.000000 6 C 2.440436 1.473431 2.529167 3.764212 1.089760 7 C 3.760353 2.514995 1.474962 2.467789 3.915823 8 C 4.198413 2.865363 2.473331 3.689754 3.438051 9 C 3.666795 2.467197 2.881095 4.216014 2.129155 10 H 4.630430 3.483524 2.184832 2.679214 5.004853 11 H 5.279149 3.950589 3.473672 4.593919 4.302505 12 H 4.567844 3.469541 3.965742 5.297351 2.496121 13 S 4.475259 5.508880 5.834189 5.125910 6.783833 14 O 3.175865 4.325081 4.851484 4.360408 5.536654 15 O 5.665914 6.648921 6.773189 5.865878 8.089693 16 H 1.079863 2.136992 3.487370 4.008624 2.448612 17 H 1.084330 2.150152 2.783109 2.707492 3.724964 18 H 2.683150 2.744094 2.136777 1.079539 4.864517 19 H 4.005595 3.476443 2.135120 1.078884 5.592150 6 7 8 9 10 6 C 0.000000 7 C 2.826533 0.000000 8 C 2.433168 1.346415 0.000000 9 C 1.345510 2.437596 1.457970 0.000000 10 H 3.915464 1.089773 2.129916 3.441292 0.000000 11 H 3.388132 2.133308 1.088490 2.183300 2.493719 12 H 2.134245 3.391875 2.183863 1.087958 4.304800 13 S 6.721861 7.288595 8.145857 7.885416 7.767387 14 O 5.510504 6.323176 7.086387 6.725957 6.913867 15 O 7.948207 8.201603 9.179813 9.060051 8.540720 16 H 2.701652 4.641699 4.854812 4.033900 5.582877 17 H 3.458639 4.211876 4.910573 4.602309 4.906209 18 H 4.180074 3.469659 4.601099 4.895299 3.757151 19 H 4.656736 2.745216 4.078022 4.890068 2.508882 11 12 13 14 15 11 H 0.000000 12 H 2.459370 0.000000 13 S 9.206979 8.803470 0.000000 14 O 8.166992 7.629650 1.404070 0.000000 15 O 10.215931 10.022739 1.402336 2.642762 0.000000 16 H 5.905939 4.759003 4.653616 3.299293 5.929975 17 H 5.987212 5.563646 3.620000 2.347890 4.706928 18 H 5.568566 5.970880 4.077160 3.368161 4.798080 19 H 4.809983 5.944492 5.742992 5.157903 6.290065 16 17 18 19 16 H 0.000000 17 H 1.796171 0.000000 18 H 3.698627 2.101175 0.000000 19 H 5.084303 3.715351 1.800938 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 0.340933 -1.080816 -0.575473 2 6 0 1.520915 -0.561755 -0.199729 3 6 0 1.766267 0.905029 -0.120480 4 6 0 0.758944 1.790744 -0.162837 5 1 0 2.416981 -2.514891 0.208205 6 6 0 2.646919 -1.452417 0.131685 7 6 0 3.176034 1.321109 0.001772 8 6 0 4.171714 0.441619 0.220757 9 6 0 3.893672 -0.985648 0.326957 10 1 0 3.369715 2.388915 -0.097639 11 1 0 5.209499 0.756541 0.313688 12 1 0 4.726927 -1.641263 0.570897 13 16 0 -3.950097 -0.176340 0.317235 14 8 0 -2.800446 -0.725567 -0.272736 15 8 0 -5.002317 0.704554 0.028440 16 1 0 0.155144 -2.141793 -0.652371 17 1 0 -0.532496 -0.492393 -0.833643 18 1 0 -0.279870 1.508343 -0.243579 19 1 0 0.905376 2.858897 -0.122854 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6932340 0.2848791 0.2611181 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 304.3019080267 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.010607 0.000201 0.003627 Ang= -1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137189407194E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9996 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 0.000132644 -0.000507258 0.000249800 2 6 -0.000683340 -0.000248045 0.000098426 3 6 0.000382039 -0.005329015 0.001317120 4 6 0.002665238 0.002564845 -0.000694487 5 1 -0.000042776 -0.000268308 -0.000282980 6 6 -0.001232355 -0.000351281 0.000374002 7 6 -0.002306333 0.002999362 -0.002006856 8 6 0.000135858 -0.000209590 -0.000971273 9 6 0.001029783 0.000623839 0.000899795 10 1 0.000008451 0.000416561 0.000578131 11 1 -0.000003940 0.000221349 0.000231440 12 1 0.000074990 -0.000201989 -0.000189959 13 16 -0.000419729 -0.000084690 0.001435356 14 8 0.000135363 0.000625119 -0.001182015 15 8 0.000421705 -0.000290803 -0.000528932 16 1 -0.000303449 0.000103134 0.000326860 17 1 0.000039287 -0.000166904 0.000102785 18 1 -0.000069353 -0.000009174 0.000073866 19 1 0.000035917 0.000112847 0.000168920 ------------------------------------------------------------------- Cartesian Forces: Max 0.005329015 RMS 0.001142864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003963716 RMS 0.000793719 Search for a saddle point. Step number 64 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00423 0.00000 0.00584 0.00777 0.00814 Eigenvalues --- 0.01088 0.01406 0.01864 0.01930 0.02324 Eigenvalues --- 0.02358 0.02673 0.03023 0.03452 0.03781 Eigenvalues --- 0.05400 0.06566 0.08616 0.09029 0.09762 Eigenvalues --- 0.10456 0.10729 0.10871 0.10985 0.11242 Eigenvalues --- 0.11365 0.11724 0.13887 0.15142 0.15720 Eigenvalues --- 0.18571 0.25011 0.26208 0.26446 0.26555 Eigenvalues --- 0.27136 0.27500 0.27690 0.28018 0.28108 Eigenvalues --- 0.40535 0.41727 0.42868 0.45043 0.53586 Eigenvalues --- 0.59950 0.63140 0.66018 0.69374 0.72751 Eigenvalues --- 1.58193 Eigenvectors required to have negative eigenvalues: D25 D26 D42 R8 D27 1 0.51132 0.50972 0.34125 -0.28718 0.25173 D28 D29 D6 D9 D21 1 0.24343 -0.17578 -0.11837 -0.11078 0.10056 RFO step: Lambda0=7.568570376D-05 Lambda=-6.75361205D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01273313 RMS(Int)= 0.04112757 Iteration 2 RMS(Cart)= 0.00742558 RMS(Int)= 0.03844790 Iteration 3 RMS(Cart)= 0.00615521 RMS(Int)= 0.03622543 Iteration 4 RMS(Cart)= 0.00520676 RMS(Int)= 0.03434438 Iteration 5 RMS(Cart)= 0.00447740 RMS(Int)= 0.03272597 Iteration 6 RMS(Cart)= 0.00390318 RMS(Int)= 0.03131441 Iteration 7 RMS(Cart)= 0.00344209 RMS(Int)= 0.03006901 Iteration 8 RMS(Cart)= 0.00306566 RMS(Int)= 0.02895931 Iteration 9 RMS(Cart)= 0.00275381 RMS(Int)= 0.02796208 Iteration 10 RMS(Cart)= 0.00249232 RMS(Int)= 0.02705919 Iteration 11 RMS(Cart)= 0.00227061 RMS(Int)= 0.02623631 Iteration 12 RMS(Cart)= 0.00208055 RMS(Int)= 0.02548205 Iteration 13 RMS(Cart)= 0.00191671 RMS(Int)= 0.02478696 Iteration 14 RMS(Cart)= 0.00177401 RMS(Int)= 0.02414343 Iteration 15 RMS(Cart)= 0.00164884 RMS(Int)= 0.02354512 Iteration 16 RMS(Cart)= 0.00153834 RMS(Int)= 0.02298675 Iteration 17 RMS(Cart)= 0.00144020 RMS(Int)= 0.02246388 Iteration 18 RMS(Cart)= 0.00135255 RMS(Int)= 0.02197269 Iteration 19 RMS(Cart)= 0.00127389 RMS(Int)= 0.02150997 Iteration 20 RMS(Cart)= 0.00120297 RMS(Int)= 0.02107290 Iteration 21 RMS(Cart)= 0.00113876 RMS(Int)= 0.02065908 Iteration 22 RMS(Cart)= 0.00108031 RMS(Int)= 0.02026641 Iteration 23 RMS(Cart)= 0.00102699 RMS(Int)= 0.01989305 Iteration 24 RMS(Cart)= 0.00097815 RMS(Int)= 0.01953739 Iteration 25 RMS(Cart)= 0.00093328 RMS(Int)= 0.01919797 Iteration 26 RMS(Cart)= 0.00089201 RMS(Int)= 0.01887351 Iteration 27 RMS(Cart)= 0.00085374 RMS(Int)= 0.01856292 Iteration 28 RMS(Cart)= 0.00081828 RMS(Int)= 0.01826518 Iteration 29 RMS(Cart)= 0.00078533 RMS(Int)= 0.01797938 Iteration 30 RMS(Cart)= 0.00075465 RMS(Int)= 0.01770471 Iteration 31 RMS(Cart)= 0.00072601 RMS(Int)= 0.01744043 Iteration 32 RMS(Cart)= 0.00069923 RMS(Int)= 0.01718586 Iteration 33 RMS(Cart)= 0.00067412 RMS(Int)= 0.01694040 Iteration 34 RMS(Cart)= 0.00065055 RMS(Int)= 0.01670350 Iteration 35 RMS(Cart)= 0.00062838 RMS(Int)= 0.01647464 Iteration 36 RMS(Cart)= 0.00060747 RMS(Int)= 0.01625338 Iteration 37 RMS(Cart)= 0.00058777 RMS(Int)= 0.01603926 Iteration 38 RMS(Cart)= 0.00056914 RMS(Int)= 0.01583191 Iteration 39 RMS(Cart)= 0.00055150 RMS(Int)= 0.01563097 Iteration 40 RMS(Cart)= 0.00053479 RMS(Int)= 0.01543609 Iteration 41 RMS(Cart)= 0.00051893 RMS(Int)= 0.01524698 Iteration 42 RMS(Cart)= 0.00050386 RMS(Int)= 0.01506334 Iteration 43 RMS(Cart)= 0.00048952 RMS(Int)= 0.01488491 Iteration 44 RMS(Cart)= 0.00047587 RMS(Int)= 0.01471144 Iteration 45 RMS(Cart)= 0.00046286 RMS(Int)= 0.01454270 Iteration 46 RMS(Cart)= 0.00045044 RMS(Int)= 0.01437847 Iteration 47 RMS(Cart)= 0.00043857 RMS(Int)= 0.01421856 Iteration 48 RMS(Cart)= 0.00042724 RMS(Int)= 0.01406277 Iteration 49 RMS(Cart)= 0.00041638 RMS(Int)= 0.01391093 Iteration 50 RMS(Cart)= 0.00040599 RMS(Int)= 0.01376287 Iteration 51 RMS(Cart)= 0.00039602 RMS(Int)= 0.01361843 Iteration 52 RMS(Cart)= 0.00038646 RMS(Int)= 0.01347748 Iteration 53 RMS(Cart)= 0.00037728 RMS(Int)= 0.01333986 Iteration 54 RMS(Cart)= 0.00036846 RMS(Int)= 0.01320545 Iteration 55 RMS(Cart)= 0.00035999 RMS(Int)= 0.01307412 Iteration 56 RMS(Cart)= 0.00035183 RMS(Int)= 0.01294577 Iteration 57 RMS(Cart)= 0.00034398 RMS(Int)= 0.01282027 Iteration 58 RMS(Cart)= 0.00033641 RMS(Int)= 0.01269753 Iteration 59 RMS(Cart)= 0.00032912 RMS(Int)= 0.01257744 Iteration 60 RMS(Cart)= 0.00032209 RMS(Int)= 0.01245991 Iteration 61 RMS(Cart)= 0.00031530 RMS(Int)= 0.01234485 Iteration 62 RMS(Cart)= 0.00030874 RMS(Int)= 0.01223218 Iteration 63 RMS(Cart)= 0.00030241 RMS(Int)= 0.01212182 Iteration 64 RMS(Cart)= 0.00029629 RMS(Int)= 0.01201368 Iteration 65 RMS(Cart)= 0.00029038 RMS(Int)= 0.01190770 Iteration 66 RMS(Cart)= 0.00028465 RMS(Int)= 0.01180381 Iteration 67 RMS(Cart)= 0.00027911 RMS(Int)= 0.01170194 Iteration 68 RMS(Cart)= 0.00027374 RMS(Int)= 0.01160202 Iteration 69 RMS(Cart)= 0.00026854 RMS(Int)= 0.01150399 Iteration 70 RMS(Cart)= 0.00026350 RMS(Int)= 0.01140781 Iteration 71 RMS(Cart)= 0.00025861 RMS(Int)= 0.01131340 Iteration 72 RMS(Cart)= 0.00025387 RMS(Int)= 0.01122072 Iteration 73 RMS(Cart)= 0.00024927 RMS(Int)= 0.01112972 Iteration 74 RMS(Cart)= 0.00024481 RMS(Int)= 0.01104035 Iteration 75 RMS(Cart)= 0.00024047 RMS(Int)= 0.01095256 Iteration 76 RMS(Cart)= 0.00023626 RMS(Int)= 0.01086630 Iteration 77 RMS(Cart)= 0.00023216 RMS(Int)= 0.01078154 Iteration 78 RMS(Cart)= 0.00022818 RMS(Int)= 0.01069823 Iteration 79 RMS(Cart)= 0.00022431 RMS(Int)= 0.01061633 Iteration 80 RMS(Cart)= 0.00022054 RMS(Int)= 0.01053581 Iteration 81 RMS(Cart)= 0.00021688 RMS(Int)= 0.01045662 Iteration 82 RMS(Cart)= 0.00021331 RMS(Int)= 0.01037874 Iteration 83 RMS(Cart)= 0.00020984 RMS(Int)= 0.01030212 Iteration 84 RMS(Cart)= 0.00020646 RMS(Int)= 0.01022673 Iteration 85 RMS(Cart)= 0.00020316 RMS(Int)= 0.01015255 Iteration 86 RMS(Cart)= 0.00019995 RMS(Int)= 0.01007954 Iteration 87 RMS(Cart)= 0.00019682 RMS(Int)= 0.01000767 Iteration 88 RMS(Cart)= 0.00019376 RMS(Int)= 0.00993692 Iteration 89 RMS(Cart)= 0.00019079 RMS(Int)= 0.00986725 Iteration 90 RMS(Cart)= 0.00018788 RMS(Int)= 0.00979865 Iteration 91 RMS(Cart)= 0.00018505 RMS(Int)= 0.00973108 Iteration 92 RMS(Cart)= 0.00018228 RMS(Int)= 0.00966451 Iteration 93 RMS(Cart)= 0.00017958 RMS(Int)= 0.00959894 Iteration 94 RMS(Cart)= 0.00017694 RMS(Int)= 0.00953433 Iteration 95 RMS(Cart)= 0.00017437 RMS(Int)= 0.00947065 Iteration 96 RMS(Cart)= 0.00017185 RMS(Int)= 0.00940790 Iteration 97 RMS(Cart)= 0.00016939 RMS(Int)= 0.00934605 Iteration 98 RMS(Cart)= 0.00016699 RMS(Int)= 0.00928507 Iteration 99 RMS(Cart)= 0.00016464 RMS(Int)= 0.00922495 Iteration100 RMS(Cart)= 0.00016234 RMS(Int)= 0.00916567 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 4.75D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02527531 RMS(Int)= 0.03187393 Iteration 2 RMS(Cart)= 0.02253941 RMS(Int)= 0.02360635 Iteration 3 RMS(Cart)= 0.02210815 RMS(Int)= 0.01548552 Iteration 4 RMS(Cart)= 0.02359550 RMS(Int)= 0.00690524 Iteration 5 RMS(Cart)= 0.01984440 RMS(Int)= 0.00069704 Iteration 6 RMS(Cart)= 0.00016442 RMS(Int)= 0.00064472 Iteration 7 RMS(Cart)= 0.00000312 RMS(Int)= 0.00064472 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064472 ITry= 2 IFail=0 DXMaxC= 5.31D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53742 0.00019 0.00000 -0.00248 -0.00224 2.53518 R2 2.04064 0.00011 0.00000 -0.00027 -0.00025 2.04040 R3 2.04909 -0.00016 0.00000 0.00062 0.00056 2.04965 R4 2.81432 0.00129 0.00000 -0.00472 -0.00457 2.80974 R5 2.78438 0.00014 0.00000 0.00055 0.00052 2.78491 R6 2.53603 0.00033 0.00000 0.00261 0.00235 2.53838 R7 2.78727 -0.00197 0.00000 -0.00237 -0.00242 2.78486 R8 9.16798 -0.00019 0.00000 -0.15400 -0.13860 9.02938 R9 2.04003 0.00007 0.00000 -0.00019 -0.00017 2.03986 R10 2.03879 0.00005 0.00000 -0.00081 -0.00073 2.03806 R11 2.05935 0.00011 0.00000 0.00021 0.00019 2.05953 R12 2.54265 0.00147 0.00000 0.00336 0.00334 2.54598 R13 2.54436 -0.00002 0.00000 0.00111 0.00101 2.54536 R14 2.05937 0.00008 0.00000 -0.00018 -0.00016 2.05921 R15 2.75516 0.00053 0.00000 0.00029 0.00056 2.75572 R16 2.05695 0.00005 0.00000 0.00001 0.00000 2.05695 R17 2.05594 0.00006 0.00000 0.00027 0.00024 2.05619 R18 2.65331 -0.00011 0.00000 0.00192 0.00173 2.65503 R19 2.65003 -0.00016 0.00000 -0.00202 -0.00182 2.64821 A1 2.15427 0.00012 0.00000 0.00247 0.00223 2.15650 A2 2.17088 0.00006 0.00000 -0.00144 -0.00130 2.16958 A3 1.95803 -0.00018 0.00000 -0.00104 -0.00093 1.95710 A4 2.14170 0.00142 0.00000 0.00424 0.00419 2.14589 A5 2.09537 -0.00054 0.00000 0.00091 0.00121 2.09658 A6 2.04596 -0.00088 0.00000 -0.00523 -0.00548 2.04048 A7 2.12314 0.00269 0.00000 0.02667 0.02415 2.14730 A8 2.02607 0.00127 0.00000 0.01265 0.01268 2.03876 A9 1.06126 -0.00017 0.00000 0.03763 0.03679 1.09805 A10 2.13396 -0.00396 0.00000 -0.03934 -0.03687 2.09710 A11 1.06362 0.00280 0.00000 -0.01409 -0.01429 1.04933 A12 3.06555 0.00155 0.00000 0.07591 0.06973 3.13528 A13 2.15556 -0.00001 0.00000 -0.00265 -0.00239 2.15317 A14 2.15362 -0.00004 0.00000 0.00080 0.00072 2.15433 A15 1.97400 0.00005 0.00000 0.00186 0.00167 1.97568 A16 2.03074 0.00006 0.00000 0.00016 0.00014 2.03087 A17 2.13064 -0.00030 0.00000 0.00011 0.00007 2.13072 A18 2.12180 0.00024 0.00000 -0.00029 -0.00027 2.12154 A19 2.13652 -0.00026 0.00000 -0.00594 -0.00602 2.13050 A20 2.02497 0.00021 0.00000 0.00676 0.00639 2.03136 A21 2.12169 0.00005 0.00000 -0.00079 -0.00040 2.12129 A22 2.10630 0.00007 0.00000 -0.00074 -0.00076 2.10553 A23 2.12934 -0.00010 0.00000 0.00042 0.00041 2.12975 A24 2.04747 0.00003 0.00000 0.00043 0.00042 2.04789 A25 2.10104 0.00004 0.00000 0.00311 0.00306 2.10409 A26 2.13313 -0.00005 0.00000 -0.00267 -0.00255 2.13059 A27 2.04901 0.00001 0.00000 -0.00041 -0.00051 2.04850 A28 2.45523 -0.00190 0.00000 -0.01344 -0.01210 2.44313 A29 2.24731 0.00053 0.00000 -0.02588 -0.02330 2.22401 D1 3.12369 0.00041 0.00000 0.01021 0.00918 3.13287 D2 0.00152 0.00030 0.00000 0.01507 0.01357 0.01510 D3 -0.02040 0.00005 0.00000 0.00964 0.00867 -0.01173 D4 3.14062 -0.00006 0.00000 0.01450 0.01306 -3.12950 D5 0.23343 0.00006 0.00000 -0.02381 -0.02147 0.21196 D6 -2.90451 0.00020 0.00000 -0.01700 -0.01631 -2.92082 D7 0.29723 -0.00102 0.00000 -0.08194 -0.07184 0.22539 D8 -2.92707 0.00017 0.00000 -0.02849 -0.02567 -2.95274 D9 0.21817 0.00031 0.00000 -0.02167 -0.02051 0.19766 D10 -2.86327 -0.00091 0.00000 -0.08662 -0.07604 -2.93931 D11 -0.16561 0.00027 0.00000 0.02690 0.02451 -0.14110 D12 2.97315 0.00004 0.00000 0.01677 0.01567 2.98882 D13 2.99436 0.00014 0.00000 0.03140 0.02854 3.02290 D14 -0.15006 -0.00010 0.00000 0.02127 0.01971 -0.13036 D15 0.01320 -0.00031 0.00000 0.00135 0.00104 0.01424 D16 -3.12477 -0.00046 0.00000 -0.00277 -0.00267 -3.12744 D17 -3.13227 -0.00045 0.00000 -0.00577 -0.00418 -3.13645 D18 0.01294 -0.00060 0.00000 -0.00989 -0.00788 0.00506 D19 -0.05052 0.00087 0.00000 0.05756 0.05097 0.00045 D20 3.09470 0.00072 0.00000 0.05344 0.04726 -3.14123 D21 -0.15972 -0.00015 0.00000 0.01125 0.01101 -0.14871 D22 2.97990 0.00015 0.00000 0.02395 0.02222 3.00212 D23 2.98555 -0.00002 0.00000 0.01796 0.01588 3.00143 D24 -0.15801 0.00028 0.00000 0.03066 0.02708 -0.13093 D25 0.60286 -0.00007 0.00000 -0.04704 -0.04225 0.56061 D26 -2.54070 0.00023 0.00000 -0.03435 -0.03105 -2.57175 D27 2.58541 -0.00074 0.00000 0.11881 0.10806 2.69348 D28 -0.61832 0.00051 0.00000 0.17595 0.15722 -0.46110 D29 1.79491 -0.00029 0.00000 0.20795 0.18716 1.98207 D30 0.00511 0.00003 0.00000 -0.00678 -0.00597 -0.00086 D31 -3.14064 0.00023 0.00000 0.00298 0.00251 -3.13813 D32 -3.13946 -0.00022 0.00000 -0.01743 -0.01526 3.12846 D33 -0.00203 -0.00002 0.00000 -0.00768 -0.00678 -0.00881 D34 0.01712 -0.00019 0.00000 0.00152 0.00110 0.01823 D35 -3.13741 0.00020 0.00000 0.01095 0.00957 -3.12784 D36 -3.12239 -0.00050 0.00000 -0.01188 -0.01068 -3.13307 D37 0.00626 -0.00011 0.00000 -0.00245 -0.00221 0.00405 D38 0.06629 0.00023 0.00000 -0.00494 -0.00476 0.06153 D39 -3.07134 0.00004 0.00000 -0.01423 -0.01284 -3.08418 D40 -3.06295 -0.00014 0.00000 -0.01394 -0.01284 -3.07579 D41 0.08260 -0.00033 0.00000 -0.02323 -0.02092 0.06168 D42 1.60585 -0.00003 0.00000 0.18002 0.16202 1.76787 Item Value Threshold Converged? Maximum Force 0.003964 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 0.531077 0.001800 NO RMS Displacement 0.113250 0.001200 NO Predicted change in Energy=-3.417478D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.738815 0.110126 -1.443774 2 6 0 -0.491286 0.569216 -1.262954 3 6 0 -0.037107 1.894487 -1.761057 4 6 0 -0.881783 2.833785 -2.217751 5 1 0 0.141528 -1.177789 -0.108214 6 6 0 0.509217 -0.261331 -0.569410 7 6 0 1.414572 2.147839 -1.747553 8 6 0 2.282222 1.304577 -1.155641 9 6 0 1.811156 0.081223 -0.516860 10 1 0 1.751240 3.061912 -2.235959 11 1 0 3.353060 1.498744 -1.135168 12 1 0 2.550290 -0.533698 -0.007460 13 16 0 -5.777278 2.006826 -1.713651 14 8 0 -4.741695 1.059508 -1.777963 15 8 0 -6.693808 2.653631 -2.553571 16 1 0 -2.076849 -0.853538 -1.093194 17 1 0 -2.524116 0.658203 -1.953016 18 1 0 -1.953156 2.705244 -2.246820 19 1 0 -0.558574 3.792152 -2.592213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341562 0.000000 3 C 2.486045 1.486852 0.000000 4 C 2.958354 2.488453 1.343253 0.000000 5 H 2.641617 2.187671 3.493233 4.646508 0.000000 6 C 2.440521 1.473709 2.523102 3.772486 1.089859 7 C 3.766750 2.521742 1.473684 2.442305 3.920189 8 C 4.204577 2.871344 2.468564 3.671169 3.441193 9 C 3.669101 2.469015 2.872635 4.209697 2.130672 10 H 4.639082 3.491303 2.187830 2.642950 5.009345 11 H 5.286841 3.957190 3.470098 4.570363 4.304928 12 H 4.568800 3.470428 3.958005 5.291923 2.495424 13 S 4.469842 5.496504 5.741466 4.990375 6.910244 14 O 3.167064 4.309477 4.778140 4.270877 5.624894 15 O 5.679174 6.669465 6.746558 5.824506 8.208616 16 H 1.079732 2.137067 3.486865 4.035983 2.448780 17 H 1.084626 2.148605 2.783965 2.738704 3.725563 18 H 2.724970 2.769056 2.136477 1.079448 4.902987 19 H 4.033509 3.486943 2.136324 1.078496 5.600063 6 7 8 9 10 6 C 0.000000 7 C 2.830511 0.000000 8 C 2.437064 1.346947 0.000000 9 C 1.347276 2.437783 1.458266 0.000000 10 H 3.919688 1.089686 2.130084 3.441424 0.000000 11 H 3.391960 2.134028 1.088492 2.183836 2.494206 12 H 2.134467 3.392406 2.183903 1.088087 4.305009 13 S 6.780401 7.193313 8.109258 7.919886 7.620012 14 O 5.547728 6.251801 7.055689 6.744426 6.810108 15 O 8.019817 8.164026 9.183859 9.115915 8.460875 16 H 2.704218 4.650427 4.864448 4.040115 5.593829 17 H 3.458470 4.215981 4.914722 4.603264 4.912895 18 H 4.204468 3.449864 4.592490 4.903906 3.721542 19 H 4.654313 2.703797 4.040036 4.867618 2.448552 11 12 13 14 15 11 H 0.000000 12 H 2.459062 0.000000 13 S 9.162743 8.872076 0.000000 14 O 8.132107 7.671117 1.404984 0.000000 15 O 10.212012 10.104212 1.401374 2.636957 0.000000 16 H 5.917678 4.763563 4.718032 3.351128 5.979067 17 H 5.993045 5.563759 3.529751 2.260386 4.661409 18 H 5.554038 5.982182 3.923769 3.271731 4.750847 19 H 4.762728 5.921060 5.585171 5.062494 6.240098 16 17 18 19 16 H 0.000000 17 H 1.795746 0.000000 18 H 3.743138 2.145389 0.000000 19 H 5.112206 3.754140 1.801534 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 0.350666 -1.181159 -0.420801 2 6 0 1.528888 -0.607045 -0.134487 3 6 0 1.717485 0.866646 -0.076243 4 6 0 0.693634 1.736133 -0.069177 5 1 0 2.549452 -2.516400 0.179708 6 6 0 2.718308 -1.441919 0.110629 7 6 0 3.106271 1.358013 -0.036537 8 6 0 4.154845 0.526734 0.117529 9 6 0 3.951640 -0.912930 0.229847 10 1 0 3.241730 2.435215 -0.129816 11 1 0 5.179486 0.891666 0.159363 12 1 0 4.830178 -1.529761 0.407678 13 16 0 -3.927065 -0.110310 0.309801 14 8 0 -2.777949 -0.748788 -0.186040 15 8 0 -5.024589 0.631313 -0.147676 16 1 0 0.204482 -2.249658 -0.473351 17 1 0 -0.563245 -0.633225 -0.623157 18 1 0 -0.342313 1.433665 -0.092264 19 1 0 0.823154 2.806421 -0.039806 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7801050 0.2862240 0.2617283 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 304.6230866565 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.011958 -0.000388 -0.004087 Ang= 1.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.140166322547E-01 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 0.9996 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 -0.001088987 -0.000198420 0.000082339 2 6 0.001088604 0.000361702 0.000121212 3 6 0.000441706 -0.000631957 -0.001736663 4 6 -0.000606462 -0.000457828 0.000524557 5 1 -0.000016941 0.000107453 0.000086866 6 6 0.000732754 0.000079065 0.000221341 7 6 0.000476507 0.000462361 0.000681108 8 6 -0.000120700 0.000121146 -0.000217396 9 6 -0.000540309 -0.000253052 0.000108102 10 1 -0.000064019 0.000079283 0.000198897 11 1 -0.000009378 -0.000028643 -0.000004289 12 1 0.000016965 -0.000052952 -0.000098746 13 16 0.000738419 -0.000753419 0.001701684 14 8 -0.000058177 0.000644105 -0.000794686 15 8 -0.000793620 0.000463558 -0.001138557 16 1 -0.000058368 -0.000090261 0.000138446 17 1 -0.000093136 0.000033746 0.000055290 18 1 -0.000033273 0.000032847 0.000041149 19 1 -0.000011584 0.000081266 0.000029346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001736663 RMS 0.000534828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001415400 RMS 0.000323058 Search for a saddle point. Step number 65 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 63 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00354 -0.00055 0.00577 0.00795 0.00903 Eigenvalues --- 0.01112 0.01397 0.01880 0.01932 0.02333 Eigenvalues --- 0.02354 0.02673 0.03018 0.03466 0.03785 Eigenvalues --- 0.05485 0.06562 0.08622 0.09181 0.09799 Eigenvalues --- 0.10466 0.10730 0.10880 0.10986 0.11269 Eigenvalues --- 0.11390 0.11851 0.13984 0.15145 0.15741 Eigenvalues --- 0.18587 0.25004 0.26212 0.26447 0.26556 Eigenvalues --- 0.27131 0.27502 0.27695 0.28019 0.28108 Eigenvalues --- 0.40556 0.41731 0.42874 0.45093 0.53595 Eigenvalues --- 0.60056 0.63164 0.66037 0.69393 0.72754 Eigenvalues --- 1.58793 Eigenvectors required to have negative eigenvalues: D26 D25 D42 R8 D28 1 0.45963 0.45949 0.37913 -0.36651 0.28779 D27 D6 D9 D22 D21 1 0.27479 -0.11277 -0.10729 0.10253 0.10238 RFO step: Lambda0=3.952399569D-06 Lambda=-6.77343304D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01607699 RMS(Int)= 0.50770570 Iteration 2 RMS(Cart)= 0.09789943 RMS(Int)= 0.50313555 Iteration 3 RMS(Cart)= 0.01461896 RMS(Int)= 0.46648868 Iteration 4 RMS(Cart)= 0.00899684 RMS(Int)= 0.42998520 Iteration 5 RMS(Cart)= 0.00708203 RMS(Int)= 0.39364796 Iteration 6 RMS(Cart)= 0.00657415 RMS(Int)= 0.35749939 Iteration 7 RMS(Cart)= 0.00607669 RMS(Int)= 0.32162603 Iteration 8 RMS(Cart)= 0.00548201 RMS(Int)= 0.28631913 Iteration 9 RMS(Cart)= 0.00496991 RMS(Int)= 0.25264803 Iteration 10 RMS(Cart)= 0.00452035 RMS(Int)= 0.22492288 Iteration 11 RMS(Cart)= 0.00261876 RMS(Int)= 0.21354356 Iteration 12 RMS(Cart)= 0.00113815 RMS(Int)= 0.20951899 Iteration 13 RMS(Cart)= 0.00095111 RMS(Int)= 0.20626913 Iteration 14 RMS(Cart)= 0.00089258 RMS(Int)= 0.20327327 Iteration 15 RMS(Cart)= 0.00087088 RMS(Int)= 0.20038502 Iteration 16 RMS(Cart)= 0.00086571 RMS(Int)= 0.19753728 Iteration 17 RMS(Cart)= 0.00087002 RMS(Int)= 0.19468518 Iteration 18 RMS(Cart)= 0.00088106 RMS(Int)= 0.19178517 Iteration 19 RMS(Cart)= 0.00089803 RMS(Int)= 0.18877682 Iteration 20 RMS(Cart)= 0.00092140 RMS(Int)= 0.18554330 Iteration 21 RMS(Cart)= 0.00095390 RMS(Int)= 0.18175184 Iteration 22 RMS(Cart)= 0.00100527 RMS(Int)= 0.17515130 Iteration 23 RMS(Cart)= 0.00114665 RMS(Int)= 0.39761929 Iteration 24 RMS(Cart)= 0.00298666 RMS(Int)= 0.17675570 Iteration 25 RMS(Cart)= 0.00120993 RMS(Int)= 0.17199439 Iteration 26 RMS(Cart)= 0.00128750 RMS(Int)= 0.37914462 Iteration 27 RMS(Cart)= 0.00100557 RMS(Int)= 0.19563839 Iteration 28 RMS(Cart)= 0.00057953 RMS(Int)= 0.18884620 Iteration 29 RMS(Cart)= 0.00072561 RMS(Int)= 0.38434913 Iteration 30 RMS(Cart)= 0.00310878 RMS(Int)= 0.19017787 Iteration 31 RMS(Cart)= 0.00083754 RMS(Int)= 0.18674605 Iteration 32 RMS(Cart)= 0.00088009 RMS(Int)= 0.18224906 Iteration 33 RMS(Cart)= 0.00095584 RMS(Int)= 0.05615537 Iteration 34 RMS(Cart)= 0.00577018 RMS(Int)= 0.52072979 Iteration 35 RMS(Cart)= 0.02594116 RMS(Int)= 0.51378672 Iteration 36 RMS(Cart)= 0.00626306 RMS(Int)= 0.47718989 Iteration 37 RMS(Cart)= 0.00611488 RMS(Int)= 0.44125841 Iteration 38 RMS(Cart)= 0.00666279 RMS(Int)= 0.40485290 Iteration 39 RMS(Cart)= 0.00663235 RMS(Int)= 0.36862624 Iteration 40 RMS(Cart)= 0.00626065 RMS(Int)= 0.33264211 Iteration 41 RMS(Cart)= 0.00568755 RMS(Int)= 0.29709793 Iteration 42 RMS(Cart)= 0.00511571 RMS(Int)= 0.26269741 Iteration 43 RMS(Cart)= 0.00470946 RMS(Int)= 0.23225418 Iteration 44 RMS(Cart)= 0.00346267 RMS(Int)= 0.21510336 Iteration 45 RMS(Cart)= 0.00127557 RMS(Int)= 0.21052121 Iteration 46 RMS(Cart)= 0.00098571 RMS(Int)= 0.20714081 Iteration 47 RMS(Cart)= 0.00090658 RMS(Int)= 0.20409316 Iteration 48 RMS(Cart)= 0.00087734 RMS(Int)= 0.20118252 Iteration 49 RMS(Cart)= 0.00086831 RMS(Int)= 0.19832818 Iteration 50 RMS(Cart)= 0.00087016 RMS(Int)= 0.19548164 Iteration 51 RMS(Cart)= 0.00087930 RMS(Int)= 0.19260077 Iteration 52 RMS(Cart)= 0.00089425 RMS(Int)= 0.18963259 Iteration 53 RMS(Cart)= 0.00091553 RMS(Int)= 0.18648417 Iteration 54 RMS(Cart)= 0.00094478 RMS(Int)= 0.18292346 Iteration 55 RMS(Cart)= 0.00098850 RMS(Int)= 0.17787692 Iteration 56 RMS(Cart)= 0.00107991 RMS(Int)= 0.38802122 Iteration 57 RMS(Cart)= 0.00306153 RMS(Int)= 0.18670530 Iteration 58 RMS(Cart)= 0.00094196 RMS(Int)= 0.18317241 Iteration 59 RMS(Cart)= 0.00098471 RMS(Int)= 0.17826288 Iteration 60 RMS(Cart)= 0.00107174 RMS(Int)= 0.38441448 Iteration 61 RMS(Cart)= 0.00100662 RMS(Int)= 0.19032892 Iteration 62 RMS(Cart)= 0.00071735 RMS(Int)= 0.17313434 Iteration 63 RMS(Cart)= 0.00119152 RMS(Int)= 0.40158503 Iteration 64 RMS(Cart)= 0.00297131 RMS(Int)= 0.17206351 Iteration 65 RMS(Cart)= 0.00133049 RMS(Int)= 0.16414583 Iteration 66 RMS(Cart)= 0.00151644 RMS(Int)= 0.40950370 Iteration 67 RMS(Cart)= 0.00285263 RMS(Int)= 0.16433435 Iteration 68 RMS(Cart)= 0.00159264 RMS(Int)= 0.14944728 Iteration 69 RMS(Cart)= 0.00204572 RMS(Int)= 0.42525920 Iteration 70 RMS(Cart)= 0.00264190 RMS(Int)= 0.14529993 Iteration 71 RMS(Cart)= 0.00224728 RMS(Int)= 0.42830618 Iteration 72 RMS(Cart)= 0.00255290 RMS(Int)= 0.14419833 Iteration 73 RMS(Cart)= 0.00231064 RMS(Int)= 0.42845689 Iteration 74 RMS(Cart)= 0.00253216 RMS(Int)= 0.14485128 Iteration 75 RMS(Cart)= 0.00229820 RMS(Int)= 0.42657164 Iteration 76 RMS(Cart)= 0.00255260 RMS(Int)= 0.14732210 Iteration 77 RMS(Cart)= 0.00221548 RMS(Int)= 0.42076005 Iteration 78 RMS(Cart)= 0.00263709 RMS(Int)= 0.15371265 Iteration 79 RMS(Cart)= 0.00199377 RMS(Int)= 0.10068697 New curvilinear step failed, DQL= 5.44D+00 SP=-3.22D-01. ITry= 1 IFail=1 DXMaxC= 4.33D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01452508 RMS(Int)= 0.51191330 Iteration 2 RMS(Cart)= 0.08843698 RMS(Int)= 0.50819077 Iteration 3 RMS(Cart)= 0.01306374 RMS(Int)= 0.47162535 Iteration 4 RMS(Cart)= 0.00804184 RMS(Int)= 0.43512185 Iteration 5 RMS(Cart)= 0.00631592 RMS(Int)= 0.39876479 Iteration 6 RMS(Cart)= 0.00586684 RMS(Int)= 0.36258250 Iteration 7 RMS(Cart)= 0.00542126 RMS(Int)= 0.32666677 Iteration 8 RMS(Cart)= 0.00489178 RMS(Int)= 0.29132182 Iteration 9 RMS(Cart)= 0.00443969 RMS(Int)= 0.25766287 Iteration 10 RMS(Cart)= 0.00402863 RMS(Int)= 0.23017392 Iteration 11 RMS(Cart)= 0.00227574 RMS(Int)= 0.21923402 Iteration 12 RMS(Cart)= 0.00101294 RMS(Int)= 0.21523012 Iteration 13 RMS(Cart)= 0.00085014 RMS(Int)= 0.21198058 Iteration 14 RMS(Cart)= 0.00079872 RMS(Int)= 0.20898096 Iteration 15 RMS(Cart)= 0.00077971 RMS(Int)= 0.20608773 Iteration 16 RMS(Cart)= 0.00077524 RMS(Int)= 0.20323437 Iteration 17 RMS(Cart)= 0.00077916 RMS(Int)= 0.20037612 Iteration 18 RMS(Cart)= 0.00078906 RMS(Int)= 0.19746927 Iteration 19 RMS(Cart)= 0.00080414 RMS(Int)= 0.19445250 Iteration 20 RMS(Cart)= 0.00082508 RMS(Int)= 0.19120673 Iteration 21 RMS(Cart)= 0.00085425 RMS(Int)= 0.18738883 Iteration 22 RMS(Cart)= 0.00090068 RMS(Int)= 0.18058518 Iteration 23 RMS(Cart)= 0.00103217 RMS(Int)= 0.39208610 Iteration 24 RMS(Cart)= 0.00266631 RMS(Int)= 0.18195412 Iteration 25 RMS(Cart)= 0.00109486 RMS(Int)= 0.17705162 Iteration 26 RMS(Cart)= 0.00116777 RMS(Int)= 0.38322772 Iteration 27 RMS(Cart)= 0.00089433 RMS(Int)= 0.19123346 Iteration 28 RMS(Cart)= 0.00076164 RMS(Int)= 0.33507064 Iteration 29 RMS(Cart)= 0.00096343 RMS(Int)= 0.23943203 Iteration 30 RMS(Cart)= 0.00292687 RMS(Int)= 0.23043699 Iteration 31 RMS(Cart)= 0.00099590 RMS(Int)= 0.20680515 Iteration 32 RMS(Cart)= 0.00053723 RMS(Int)= 0.20385629 Iteration 33 RMS(Cart)= 0.00056537 RMS(Int)= 0.20073073 Iteration 34 RMS(Cart)= 0.00059986 RMS(Int)= 0.19718821 Iteration 35 RMS(Cart)= 0.00064559 RMS(Int)= 0.19208717 Iteration 36 RMS(Cart)= 0.00073160 RMS(Int)= 0.37546151 Iteration 37 RMS(Cart)= 0.00278440 RMS(Int)= 0.19897712 Iteration 38 RMS(Cart)= 0.00069224 RMS(Int)= 0.19574897 Iteration 39 RMS(Cart)= 0.00072530 RMS(Int)= 0.19195299 Iteration 40 RMS(Cart)= 0.00077434 RMS(Int)= 0.18517610 Iteration 41 RMS(Cart)= 0.00090476 RMS(Int)= 0.38753590 Iteration 42 RMS(Cart)= 0.00270453 RMS(Int)= 0.18658236 Iteration 43 RMS(Cart)= 0.00097843 RMS(Int)= 0.18236527 Iteration 44 RMS(Cart)= 0.00103286 RMS(Int)= 0.16774423 Iteration 45 RMS(Cart)= 0.00140544 RMS(Int)= 0.40658314 Iteration 46 RMS(Cart)= 0.00253196 RMS(Int)= 0.16600766 Iteration 47 RMS(Cart)= 0.00153074 RMS(Int)= 0.39395718 Iteration 48 RMS(Cart)= 0.00261596 RMS(Int)= 0.18050513 Iteration 49 RMS(Cart)= 0.00115869 RMS(Int)= 0.17597834 Iteration 50 RMS(Cart)= 0.00121793 RMS(Int)= 0.08091929 New curvilinear step failed, DQL= 5.44D+00 SP=-9.52D-01. ITry= 2 IFail=1 DXMaxC= 3.98D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01290769 RMS(Int)= 0.51446257 Iteration 2 RMS(Cart)= 0.07910022 RMS(Int)= 0.51175811 Iteration 3 RMS(Cart)= 0.01152259 RMS(Int)= 0.47526954 Iteration 4 RMS(Cart)= 0.00707654 RMS(Int)= 0.43877072 Iteration 5 RMS(Cart)= 0.00554855 RMS(Int)= 0.40240288 Iteration 6 RMS(Cart)= 0.00514530 RMS(Int)= 0.36619960 Iteration 7 RMS(Cart)= 0.00474931 RMS(Int)= 0.33026258 Iteration 8 RMS(Cart)= 0.00428315 RMS(Int)= 0.29492530 Iteration 9 RMS(Cart)= 0.00389697 RMS(Int)= 0.26141553 Iteration 10 RMS(Cart)= 0.00350946 RMS(Int)= 0.23464860 Iteration 11 RMS(Cart)= 0.00185775 RMS(Int)= 0.22479384 Iteration 12 RMS(Cart)= 0.00088108 RMS(Int)= 0.22085137 Iteration 13 RMS(Cart)= 0.00074711 RMS(Int)= 0.21761418 Iteration 14 RMS(Cart)= 0.00070388 RMS(Int)= 0.21461650 Iteration 15 RMS(Cart)= 0.00068794 RMS(Int)= 0.21172124 Iteration 16 RMS(Cart)= 0.00068438 RMS(Int)= 0.20886361 Iteration 17 RMS(Cart)= 0.00068806 RMS(Int)= 0.20599922 Iteration 18 RMS(Cart)= 0.00069696 RMS(Int)= 0.20308395 Iteration 19 RMS(Cart)= 0.00071036 RMS(Int)= 0.20005471 Iteration 20 RMS(Cart)= 0.00072902 RMS(Int)= 0.19678690 Iteration 21 RMS(Cart)= 0.00075511 RMS(Int)= 0.19291161 Iteration 22 RMS(Cart)= 0.00079681 RMS(Int)= 0.18557009 Iteration 23 RMS(Cart)= 0.00091940 RMS(Int)= 0.38723326 Iteration 24 RMS(Cart)= 0.00234214 RMS(Int)= 0.18645938 Iteration 25 RMS(Cart)= 0.00099232 RMS(Int)= 0.18118392 Iteration 26 RMS(Cart)= 0.00106548 RMS(Int)= 0.38634837 Iteration 27 RMS(Cart)= 0.00232770 RMS(Int)= 0.18774871 Iteration 28 RMS(Cart)= 0.00097738 RMS(Int)= 0.18326281 Iteration 29 RMS(Cart)= 0.00102944 RMS(Int)= 0.12908357 Iteration 30 RMS(Cart)= 0.00087198 RMS(Int)= 0.44549579 Iteration 31 RMS(Cart)= 0.00143564 RMS(Int)= 0.12602757 Iteration 32 RMS(Cart)= 0.00278481 RMS(Int)= 0.44797421 Iteration 33 RMS(Cart)= 0.00147554 RMS(Int)= 0.44073732 Iteration 34 RMS(Cart)= 0.00152765 RMS(Int)= 0.13192200 Iteration 35 RMS(Cart)= 0.00259598 RMS(Int)= 0.44161011 Iteration 36 RMS(Cart)= 0.00158903 RMS(Int)= 0.41897706 Iteration 37 RMS(Cart)= 0.00190832 RMS(Int)= 0.15529070 Iteration 38 RMS(Cart)= 0.00187595 RMS(Int)= 0.39266204 Iteration 39 RMS(Cart)= 0.00074036 RMS(Int)= 0.18156227 Iteration 40 RMS(Cart)= 0.00104495 RMS(Int)= 0.38984695 Iteration 41 RMS(Cart)= 0.00230863 RMS(Int)= 0.18398977 Iteration 42 RMS(Cart)= 0.00106020 RMS(Int)= 0.17849007 Iteration 43 RMS(Cart)= 0.00113809 RMS(Int)= 0.39066325 Iteration 44 RMS(Cart)= 0.00229261 RMS(Int)= 0.18333190 Iteration 45 RMS(Cart)= 0.00108285 RMS(Int)= 0.17802037 Iteration 46 RMS(Cart)= 0.00115542 RMS(Int)= 0.38970726 Iteration 47 RMS(Cart)= 0.00229855 RMS(Int)= 0.18435638 Iteration 48 RMS(Cart)= 0.00106062 RMS(Int)= 0.17935212 Iteration 49 RMS(Cart)= 0.00112490 RMS(Int)= 0.38348050 Iteration 50 RMS(Cart)= 0.00234831 RMS(Int)= 0.19071076 Iteration 51 RMS(Cart)= 0.00091408 RMS(Int)= 0.18663015 Iteration 52 RMS(Cart)= 0.00095669 RMS(Int)= 0.17647259 Iteration 53 RMS(Cart)= 0.00116252 RMS(Int)= 0.39718955 Iteration 54 RMS(Cart)= 0.00225831 RMS(Int)= 0.17577039 Iteration 55 RMS(Cart)= 0.00124944 RMS(Int)= 0.15137840 Iteration 56 RMS(Cart)= 0.00062767 RMS(Int)= 0.42292720 Iteration 57 RMS(Cart)= 0.00185899 RMS(Int)= 0.15075970 Iteration 58 RMS(Cart)= 0.00199923 RMS(Int)= 0.41876530 Iteration 59 RMS(Cart)= 0.00193895 RMS(Int)= 0.15461442 Iteration 60 RMS(Cart)= 0.00187197 RMS(Int)= 0.41455373 Iteration 61 RMS(Cart)= 0.00200108 RMS(Int)= 0.15901843 Iteration 62 RMS(Cart)= 0.00174201 RMS(Int)= 0.40472631 Iteration 63 RMS(Cart)= 0.00212221 RMS(Int)= 0.16933356 Iteration 64 RMS(Cart)= 0.00145733 RMS(Int)= 0.15733645 Iteration 65 RMS(Cart)= 0.00172708 RMS(Int)= 0.41655625 Iteration 66 RMS(Cart)= 0.00202858 RMS(Int)= 0.15307199 Iteration 67 RMS(Cart)= 0.00188082 RMS(Int)= 0.42019471 Iteration 68 RMS(Cart)= 0.00195830 RMS(Int)= 0.15043689 Iteration 69 RMS(Cart)= 0.00197044 RMS(Int)= 0.42270825 Iteration 70 RMS(Cart)= 0.00191639 RMS(Int)= 0.14758500 Iteration 71 RMS(Cart)= 0.00206004 RMS(Int)= 0.42580740 Iteration 72 RMS(Cart)= 0.00187200 RMS(Int)= 0.14219918 Iteration 73 RMS(Cart)= 0.00222657 RMS(Int)= 0.43170356 Iteration 74 RMS(Cart)= 0.00178738 RMS(Int)= 0.06970178 New curvilinear step failed, DQL= 5.44D+00 SP=-9.55D-01. ITry= 3 IFail=1 DXMaxC= 3.61D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01134654 RMS(Int)= 0.51153342 Iteration 2 RMS(Cart)= 0.06980657 RMS(Int)= 0.51005487 Iteration 3 RMS(Cart)= 0.00993874 RMS(Int)= 0.47364307 Iteration 4 RMS(Cart)= 0.00606067 RMS(Int)= 0.43716700 Iteration 5 RMS(Cart)= 0.00475706 RMS(Int)= 0.40081246 Iteration 6 RMS(Cart)= 0.00438397 RMS(Int)= 0.36462309 Iteration 7 RMS(Cart)= 0.00402253 RMS(Int)= 0.32873073 Iteration 8 RMS(Cart)= 0.00362300 RMS(Int)= 0.29357061 Iteration 9 RMS(Cart)= 0.00332286 RMS(Int)= 0.26079600 Iteration 10 RMS(Cart)= 0.00287718 RMS(Int)= 0.23681837 Iteration 11 RMS(Cart)= 0.00124234 RMS(Int)= 0.22977136 Iteration 12 RMS(Cart)= 0.00073023 RMS(Int)= 0.22603085 Iteration 13 RMS(Cart)= 0.00063847 RMS(Int)= 0.22284920 Iteration 14 RMS(Cart)= 0.00060692 RMS(Int)= 0.21987180 Iteration 15 RMS(Cart)= 0.00059548 RMS(Int)= 0.21698260 Iteration 16 RMS(Cart)= 0.00059364 RMS(Int)= 0.21412264 Iteration 17 RMS(Cart)= 0.00059761 RMS(Int)= 0.21124877 Iteration 18 RMS(Cart)= 0.00060591 RMS(Int)= 0.20831516 Iteration 19 RMS(Cart)= 0.00061823 RMS(Int)= 0.20525220 Iteration 20 RMS(Cart)= 0.00063520 RMS(Int)= 0.20191389 Iteration 21 RMS(Cart)= 0.00065928 RMS(Int)= 0.19782289 Iteration 22 RMS(Cart)= 0.00069180 RMS(Int)= 0.18744348 Iteration 23 RMS(Cart)= 0.00088010 RMS(Int)= 0.38604724 Iteration 24 RMS(Cart)= 0.00199945 RMS(Int)= 0.18695288 Iteration 25 RMS(Cart)= 0.00096067 RMS(Int)= 0.17827717 Iteration 26 RMS(Cart)= 0.00110408 RMS(Int)= 0.39481930 Iteration 27 RMS(Cart)= 0.00191725 RMS(Int)= 0.17790373 Iteration 28 RMS(Cart)= 0.00116411 RMS(Int)= 0.10958471 Iteration 29 RMS(Cart)= 0.00304941 RMS(Int)= 0.46479073 Iteration 30 RMS(Cart)= 0.01684606 RMS(Int)= 0.45886846 Iteration 31 RMS(Cart)= 0.00453055 RMS(Int)= 0.42241338 Iteration 32 RMS(Cart)= 0.00452412 RMS(Int)= 0.38609665 Iteration 33 RMS(Cart)= 0.00427338 RMS(Int)= 0.34998995 Iteration 34 RMS(Cart)= 0.00388214 RMS(Int)= 0.31430058 Iteration 35 RMS(Cart)= 0.00349633 RMS(Int)= 0.27976526 Iteration 36 RMS(Cart)= 0.00321964 RMS(Int)= 0.24929826 Iteration 37 RMS(Cart)= 0.00234245 RMS(Int)= 0.23241744 Iteration 38 RMS(Cart)= 0.00086572 RMS(Int)= 0.22785284 Iteration 39 RMS(Cart)= 0.00067387 RMS(Int)= 0.22446012 Iteration 40 RMS(Cart)= 0.00062056 RMS(Int)= 0.22139798 Iteration 41 RMS(Cart)= 0.00060075 RMS(Int)= 0.21847229 Iteration 42 RMS(Cart)= 0.00059457 RMS(Int)= 0.21560296 Iteration 43 RMS(Cart)= 0.00059574 RMS(Int)= 0.21274154 Iteration 44 RMS(Cart)= 0.00060186 RMS(Int)= 0.20984564 Iteration 45 RMS(Cart)= 0.00061191 RMS(Int)= 0.20686159 Iteration 46 RMS(Cart)= 0.00062626 RMS(Int)= 0.20369460 Iteration 47 RMS(Cart)= 0.00064608 RMS(Int)= 0.20010554 Iteration 48 RMS(Cart)= 0.00067589 RMS(Int)= 0.19496037 Iteration 49 RMS(Cart)= 0.00073918 RMS(Int)= 0.37144300 Iteration 50 RMS(Cart)= 0.00207864 RMS(Int)= 0.20251705 Iteration 51 RMS(Cart)= 0.00067007 RMS(Int)= 0.19887071 Iteration 52 RMS(Cart)= 0.00070040 RMS(Int)= 0.19341849 Iteration 53 RMS(Cart)= 0.00077027 RMS(Int)= 0.37559142 Iteration 54 RMS(Cart)= 0.00205354 RMS(Int)= 0.19827642 Iteration 55 RMS(Cart)= 0.00074898 RMS(Int)= 0.19425640 Iteration 56 RMS(Cart)= 0.00078519 RMS(Int)= 0.18519731 Iteration 57 RMS(Cart)= 0.00093698 RMS(Int)= 0.38802843 Iteration 58 RMS(Cart)= 0.00197901 RMS(Int)= 0.18499893 Iteration 59 RMS(Cart)= 0.00100586 RMS(Int)= 0.17498087 Iteration 60 RMS(Cart)= 0.00118332 RMS(Int)= 0.39841526 Iteration 61 RMS(Cart)= 0.00188631 RMS(Int)= 0.17378900 Iteration 62 RMS(Cart)= 0.00125690 RMS(Int)= 0.39098838 Iteration 63 RMS(Cart)= 0.00191948 RMS(Int)= 0.18287137 Iteration 64 RMS(Cart)= 0.00107770 RMS(Int)= 0.17624144 Iteration 65 RMS(Cart)= 0.00117001 RMS(Int)= 0.39559723 Iteration 66 RMS(Cart)= 0.00189550 RMS(Int)= 0.17759376 Iteration 67 RMS(Cart)= 0.00118200 RMS(Int)= 0.15426536 Iteration 68 RMS(Cart)= 0.00056942 RMS(Int)= 0.41976859 Iteration 69 RMS(Cart)= 0.00156645 RMS(Int)= 0.15361468 Iteration 70 RMS(Cart)= 0.00180547 RMS(Int)= 0.41678043 Iteration 71 RMS(Cart)= 0.00162915 RMS(Int)= 0.15584168 Iteration 72 RMS(Cart)= 0.00173178 RMS(Int)= 0.41558744 Iteration 73 RMS(Cart)= 0.00165439 RMS(Int)= 0.15660845 Iteration 74 RMS(Cart)= 0.00170556 RMS(Int)= 0.41521367 Iteration 75 RMS(Cart)= 0.00166363 RMS(Int)= 0.15672941 Iteration 76 RMS(Cart)= 0.00169956 RMS(Int)= 0.41530949 Iteration 77 RMS(Cart)= 0.00166486 RMS(Int)= 0.15642367 Iteration 78 RMS(Cart)= 0.00170594 RMS(Int)= 0.41580856 Iteration 79 RMS(Cart)= 0.00166051 RMS(Int)= 0.15564130 Iteration 80 RMS(Cart)= 0.00172498 RMS(Int)= 0.41683888 Iteration 81 RMS(Cart)= 0.00164987 RMS(Int)= 0.15407364 Iteration 82 RMS(Cart)= 0.00176435 RMS(Int)= 0.41876163 Iteration 83 RMS(Cart)= 0.00162902 RMS(Int)= 0.15081311 Iteration 84 RMS(Cart)= 0.00184818 RMS(Int)= 0.42251445 Iteration 85 RMS(Cart)= 0.00158584 RMS(Int)= 0.14077534 Iteration 86 RMS(Cart)= 0.00212277 RMS(Int)= 0.43319551 Iteration 87 RMS(Cart)= 0.00144134 RMS(Int)= 0.42260163 Iteration 88 RMS(Cart)= 0.00151849 RMS(Int)= 0.15084426 Iteration 89 RMS(Cart)= 0.00188368 RMS(Int)= 0.42008111 Iteration 90 RMS(Cart)= 0.00158519 RMS(Int)= 0.15200518 Iteration 91 RMS(Cart)= 0.00183182 RMS(Int)= 0.42041458 Iteration 92 RMS(Cart)= 0.00159795 RMS(Int)= 0.14979536 Iteration 93 RMS(Cart)= 0.00187973 RMS(Int)= 0.42345426 Iteration 94 RMS(Cart)= 0.00156981 RMS(Int)= 0.13967751 Iteration 95 RMS(Cart)= 0.00215542 RMS(Int)= 0.43431247 Iteration 96 RMS(Cart)= 0.00142368 RMS(Int)= 0.42481240 Iteration 97 RMS(Cart)= 0.00148641 RMS(Int)= 0.14844061 Iteration 98 RMS(Cart)= 0.00194723 RMS(Int)= 0.42327009 Iteration 99 RMS(Cart)= 0.00154534 RMS(Int)= 0.14758415 Iteration100 RMS(Cart)= 0.00194667 RMS(Int)= 0.42561861 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 3.23D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00989835 RMS(Int)= 0.33228373 Iteration 2 RMS(Cart)= 0.04934184 RMS(Int)= 0.33212897 Iteration 3 RMS(Cart)= 0.00919597 RMS(Int)= 0.29749744 Iteration 4 RMS(Cart)= 0.00212612 RMS(Int)= 0.26445025 Iteration 5 RMS(Cart)= 0.00207486 RMS(Int)= 0.24132483 Iteration 6 RMS(Cart)= 0.00091569 RMS(Int)= 0.23492759 Iteration 7 RMS(Cart)= 0.00058160 RMS(Int)= 0.23125513 Iteration 8 RMS(Cart)= 0.00051747 RMS(Int)= 0.22809033 Iteration 9 RMS(Cart)= 0.00049600 RMS(Int)= 0.22511744 Iteration 10 RMS(Cart)= 0.00048937 RMS(Int)= 0.22222751 Iteration 11 RMS(Cart)= 0.00049000 RMS(Int)= 0.21936362 Iteration 12 RMS(Cart)= 0.00049496 RMS(Int)= 0.21648293 Iteration 13 RMS(Cart)= 0.00050355 RMS(Int)= 0.21353861 Iteration 14 RMS(Cart)= 0.00051537 RMS(Int)= 0.21045813 Iteration 15 RMS(Cart)= 0.00053108 RMS(Int)= 0.20708475 Iteration 16 RMS(Cart)= 0.00055301 RMS(Int)= 0.20288277 Iteration 17 RMS(Cart)= 0.00059047 RMS(Int)= 0.18879172 Iteration 18 RMS(Cart)= 0.00081626 RMS(Int)= 0.38481794 Iteration 19 RMS(Cart)= 0.00166883 RMS(Int)= 0.18748676 Iteration 20 RMS(Cart)= 0.00089446 RMS(Int)= 0.14475269 New curvilinear step failed, DQL= 5.44D+00 SP=-3.35D-01. ITry= 5 IFail=1 DXMaxC= 2.80D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00845540 RMS(Int)= 0.02633748 New curvilinear step failed, DQL= 5.37D+00 SP=-9.49D-02. ITry= 6 IFail=1 DXMaxC= 3.60D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00698463 RMS(Int)= 0.02500309 Iteration 2 RMS(Cart)= 0.00001046 RMS(Int)= 0.02499894 Iteration 3 RMS(Cart)= 0.00001046 RMS(Int)= 0.02499479 Iteration 4 RMS(Cart)= 0.00001043 RMS(Int)= 0.02499065 Iteration 5 RMS(Cart)= 0.00001043 RMS(Int)= 0.02498651 Iteration 6 RMS(Cart)= 0.00001043 RMS(Int)= 0.02498237 Iteration 7 RMS(Cart)= 0.00001042 RMS(Int)= 0.02497823 Iteration 8 RMS(Cart)= 0.00001042 RMS(Int)= 0.02497410 Iteration 9 RMS(Cart)= 0.00001042 RMS(Int)= 0.02496996 Iteration 10 RMS(Cart)= 0.00001042 RMS(Int)= 0.02496583 Iteration 11 RMS(Cart)= 0.00001041 RMS(Int)= 0.02496170 Iteration 12 RMS(Cart)= 0.00001041 RMS(Int)= 0.02495757 Iteration 13 RMS(Cart)= 0.00001041 RMS(Int)= 0.02495343 Iteration 14 RMS(Cart)= 0.00001041 RMS(Int)= 0.02494930 Iteration 15 RMS(Cart)= 0.00001040 RMS(Int)= 0.02494518 Iteration 16 RMS(Cart)= 0.00001040 RMS(Int)= 0.02494105 Iteration 17 RMS(Cart)= 0.00001040 RMS(Int)= 0.02493692 Iteration 18 RMS(Cart)= 0.00001040 RMS(Int)= 0.02493280 Iteration 19 RMS(Cart)= 0.00001039 RMS(Int)= 0.02492867 Iteration 20 RMS(Cart)= 0.00001039 RMS(Int)= 0.02492455 Iteration 21 RMS(Cart)= 0.00001039 RMS(Int)= 0.02492043 Iteration 22 RMS(Cart)= 0.00001039 RMS(Int)= 0.02491630 Iteration 23 RMS(Cart)= 0.00001038 RMS(Int)= 0.02491218 Iteration 24 RMS(Cart)= 0.00001038 RMS(Int)= 0.02490807 Iteration 25 RMS(Cart)= 0.00001038 RMS(Int)= 0.02490395 Iteration 26 RMS(Cart)= 0.00001037 RMS(Int)= 0.02489983 Iteration 27 RMS(Cart)= 0.00001037 RMS(Int)= 0.02489571 Iteration 28 RMS(Cart)= 0.00001037 RMS(Int)= 0.02489160 Iteration 29 RMS(Cart)= 0.00001037 RMS(Int)= 0.02488748 Iteration 30 RMS(Cart)= 0.00001036 RMS(Int)= 0.02488337 Iteration 31 RMS(Cart)= 0.00001036 RMS(Int)= 0.02487926 Iteration 32 RMS(Cart)= 0.00001036 RMS(Int)= 0.02487515 Iteration 33 RMS(Cart)= 0.00001036 RMS(Int)= 0.02487104 Iteration 34 RMS(Cart)= 0.00001035 RMS(Int)= 0.02486693 Iteration 35 RMS(Cart)= 0.00001035 RMS(Int)= 0.02486282 Iteration 36 RMS(Cart)= 0.00001035 RMS(Int)= 0.02485871 Iteration 37 RMS(Cart)= 0.00001035 RMS(Int)= 0.02485461 Iteration 38 RMS(Cart)= 0.00001034 RMS(Int)= 0.02485050 Iteration 39 RMS(Cart)= 0.00001034 RMS(Int)= 0.02484640 Iteration 40 RMS(Cart)= 0.00001034 RMS(Int)= 0.02484230 Iteration 41 RMS(Cart)= 0.00001033 RMS(Int)= 0.02483819 Iteration 42 RMS(Cart)= 0.00001033 RMS(Int)= 0.02483409 Iteration 43 RMS(Cart)= 0.00001033 RMS(Int)= 0.02482999 Iteration 44 RMS(Cart)= 0.00001033 RMS(Int)= 0.02482590 Iteration 45 RMS(Cart)= 0.00001032 RMS(Int)= 0.02482180 Iteration 46 RMS(Cart)= 0.00001032 RMS(Int)= 0.02481770 Iteration 47 RMS(Cart)= 0.00001032 RMS(Int)= 0.02481361 Iteration 48 RMS(Cart)= 0.00001032 RMS(Int)= 0.02480951 Iteration 49 RMS(Cart)= 0.00001031 RMS(Int)= 0.02480542 Iteration 50 RMS(Cart)= 0.00001031 RMS(Int)= 0.02480133 Iteration 51 RMS(Cart)= 0.00001031 RMS(Int)= 0.02479724 Iteration 52 RMS(Cart)= 0.00001030 RMS(Int)= 0.02479315 Iteration 53 RMS(Cart)= 0.00001030 RMS(Int)= 0.02478906 Iteration 54 RMS(Cart)= 0.00001030 RMS(Int)= 0.02478497 Iteration 55 RMS(Cart)= 0.00001030 RMS(Int)= 0.02478088 Iteration 56 RMS(Cart)= 0.00001029 RMS(Int)= 0.02477680 Iteration 57 RMS(Cart)= 0.00001029 RMS(Int)= 0.02477271 Iteration 58 RMS(Cart)= 0.00001029 RMS(Int)= 0.02476863 Iteration 59 RMS(Cart)= 0.00001029 RMS(Int)= 0.02476455 Iteration 60 RMS(Cart)= 0.00001028 RMS(Int)= 0.02476046 Iteration 61 RMS(Cart)= 0.00001028 RMS(Int)= 0.02475638 Iteration 62 RMS(Cart)= 0.00001028 RMS(Int)= 0.02475230 Iteration 63 RMS(Cart)= 0.00001027 RMS(Int)= 0.02474823 Iteration 64 RMS(Cart)= 0.00001027 RMS(Int)= 0.02474415 Iteration 65 RMS(Cart)= 0.00001027 RMS(Int)= 0.02474007 Iteration 66 RMS(Cart)= 0.00001027 RMS(Int)= 0.02473600 Iteration 67 RMS(Cart)= 0.00001026 RMS(Int)= 0.02473192 Iteration 68 RMS(Cart)= 0.00001026 RMS(Int)= 0.02472785 Iteration 69 RMS(Cart)= 0.00001026 RMS(Int)= 0.02472378 Iteration 70 RMS(Cart)= 0.00001025 RMS(Int)= 0.02471971 Iteration 71 RMS(Cart)= 0.00001025 RMS(Int)= 0.02471564 Iteration 72 RMS(Cart)= 0.00001025 RMS(Int)= 0.02471157 Iteration 73 RMS(Cart)= 0.00001025 RMS(Int)= 0.02470750 Iteration 74 RMS(Cart)= 0.00001024 RMS(Int)= 0.02470344 Iteration 75 RMS(Cart)= 0.00001024 RMS(Int)= 0.02469937 Iteration 76 RMS(Cart)= 0.00001024 RMS(Int)= 0.02469531 Iteration 77 RMS(Cart)= 0.00001024 RMS(Int)= 0.02469125 Iteration 78 RMS(Cart)= 0.00001023 RMS(Int)= 0.02468718 Iteration 79 RMS(Cart)= 0.00001023 RMS(Int)= 0.02468312 Iteration 80 RMS(Cart)= 0.00001023 RMS(Int)= 0.02467906 Iteration 81 RMS(Cart)= 0.00001022 RMS(Int)= 0.02467501 Iteration 82 RMS(Cart)= 0.00001022 RMS(Int)= 0.02467095 Iteration 83 RMS(Cart)= 0.00001022 RMS(Int)= 0.02466689 Iteration 84 RMS(Cart)= 0.00001021 RMS(Int)= 0.02466284 Iteration 85 RMS(Cart)= 0.00001021 RMS(Int)= 0.02465878 Iteration 86 RMS(Cart)= 0.00001021 RMS(Int)= 0.02465473 Iteration 87 RMS(Cart)= 0.00001021 RMS(Int)= 0.02465068 Iteration 88 RMS(Cart)= 0.00001020 RMS(Int)= 0.02464663 Iteration 89 RMS(Cart)= 0.00001020 RMS(Int)= 0.02464258 Iteration 90 RMS(Cart)= 0.00001020 RMS(Int)= 0.02463853 Iteration 91 RMS(Cart)= 0.00001019 RMS(Int)= 0.02463448 Iteration 92 RMS(Cart)= 0.00001019 RMS(Int)= 0.02463044 Iteration 93 RMS(Cart)= 0.00001019 RMS(Int)= 0.02462639 Iteration 94 RMS(Cart)= 0.00001019 RMS(Int)= 0.02462235 Iteration 95 RMS(Cart)= 0.00001018 RMS(Int)= 0.02461830 Iteration 96 RMS(Cart)= 0.00001018 RMS(Int)= 0.02461426 Iteration 97 RMS(Cart)= 0.00001018 RMS(Int)= 0.02461022 Iteration 98 RMS(Cart)= 0.00001017 RMS(Int)= 0.02460618 Iteration 99 RMS(Cart)= 0.00001017 RMS(Int)= 0.02460214 Iteration100 RMS(Cart)= 0.00001017 RMS(Int)= 0.02459811 New curvilinear step not converged. ITry= 7 IFail=1 DXMaxC= 3.49D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00523847 RMS(Int)= 0.02005365 Iteration 2 RMS(Cart)= 0.00004602 RMS(Int)= 0.02003402 Iteration 3 RMS(Cart)= 0.00004594 RMS(Int)= 0.02001442 Iteration 4 RMS(Cart)= 0.00004586 RMS(Int)= 0.01999485 Iteration 5 RMS(Cart)= 0.00004578 RMS(Int)= 0.01997532 Iteration 6 RMS(Cart)= 0.00004570 RMS(Int)= 0.01995582 Iteration 7 RMS(Cart)= 0.00004562 RMS(Int)= 0.01993635 Iteration 8 RMS(Cart)= 0.00004554 RMS(Int)= 0.01991692 Iteration 9 RMS(Cart)= 0.00004546 RMS(Int)= 0.01989752 Iteration 10 RMS(Cart)= 0.00004538 RMS(Int)= 0.01987815 Iteration 11 RMS(Cart)= 0.00004530 RMS(Int)= 0.01985881 Iteration 12 RMS(Cart)= 0.00004523 RMS(Int)= 0.01983951 Iteration 13 RMS(Cart)= 0.00004515 RMS(Int)= 0.01982024 Iteration 14 RMS(Cart)= 0.00004507 RMS(Int)= 0.01980101 Iteration 15 RMS(Cart)= 0.00004499 RMS(Int)= 0.01978180 Iteration 16 RMS(Cart)= 0.00004491 RMS(Int)= 0.01976263 Iteration 17 RMS(Cart)= 0.00004483 RMS(Int)= 0.01974349 Iteration 18 RMS(Cart)= 0.00004476 RMS(Int)= 0.01972439 Iteration 19 RMS(Cart)= 0.00004468 RMS(Int)= 0.01970532 Iteration 20 RMS(Cart)= 0.00004460 RMS(Int)= 0.01968628 Iteration 21 RMS(Cart)= 0.00004452 RMS(Int)= 0.01966727 Iteration 22 RMS(Cart)= 0.00004444 RMS(Int)= 0.01964829 Iteration 23 RMS(Cart)= 0.00004437 RMS(Int)= 0.01962935 Iteration 24 RMS(Cart)= 0.00004429 RMS(Int)= 0.01961044 Iteration 25 RMS(Cart)= 0.00004421 RMS(Int)= 0.01959156 Iteration 26 RMS(Cart)= 0.00004413 RMS(Int)= 0.01957271 Iteration 27 RMS(Cart)= 0.00004406 RMS(Int)= 0.01955390 Iteration 28 RMS(Cart)= 0.00004398 RMS(Int)= 0.01953512 Iteration 29 RMS(Cart)= 0.00004390 RMS(Int)= 0.01951637 Iteration 30 RMS(Cart)= 0.00004383 RMS(Int)= 0.01949765 Iteration 31 RMS(Cart)= 0.00004375 RMS(Int)= 0.01947897 Iteration 32 RMS(Cart)= 0.00004367 RMS(Int)= 0.01946031 Iteration 33 RMS(Cart)= 0.00004359 RMS(Int)= 0.01944169 Iteration 34 RMS(Cart)= 0.00004352 RMS(Int)= 0.01942310 Iteration 35 RMS(Cart)= 0.00004344 RMS(Int)= 0.01940454 Iteration 36 RMS(Cart)= 0.00004336 RMS(Int)= 0.01938602 Iteration 37 RMS(Cart)= 0.00004329 RMS(Int)= 0.01936752 Iteration 38 RMS(Cart)= 0.00004321 RMS(Int)= 0.01934906 Iteration 39 RMS(Cart)= 0.00004314 RMS(Int)= 0.01933063 Iteration 40 RMS(Cart)= 0.00004306 RMS(Int)= 0.01931223 Iteration 41 RMS(Cart)= 0.00004298 RMS(Int)= 0.01929386 Iteration 42 RMS(Cart)= 0.00004291 RMS(Int)= 0.01927552 Iteration 43 RMS(Cart)= 0.00004283 RMS(Int)= 0.01925721 Iteration 44 RMS(Cart)= 0.00004275 RMS(Int)= 0.01923894 Iteration 45 RMS(Cart)= 0.00004268 RMS(Int)= 0.01922070 Iteration 46 RMS(Cart)= 0.00004260 RMS(Int)= 0.01920248 Iteration 47 RMS(Cart)= 0.00004253 RMS(Int)= 0.01918430 Iteration 48 RMS(Cart)= 0.00004245 RMS(Int)= 0.01916615 Iteration 49 RMS(Cart)= 0.00004238 RMS(Int)= 0.01914803 Iteration 50 RMS(Cart)= 0.00004230 RMS(Int)= 0.01912994 Iteration 51 RMS(Cart)= 0.00004223 RMS(Int)= 0.01911188 Iteration 52 RMS(Cart)= 0.00004215 RMS(Int)= 0.01909386 Iteration 53 RMS(Cart)= 0.00004208 RMS(Int)= 0.01907586 Iteration 54 RMS(Cart)= 0.00004200 RMS(Int)= 0.01905789 Iteration 55 RMS(Cart)= 0.00004193 RMS(Int)= 0.01903996 Iteration 56 RMS(Cart)= 0.00004185 RMS(Int)= 0.01902205 Iteration 57 RMS(Cart)= 0.00004178 RMS(Int)= 0.01900418 Iteration 58 RMS(Cart)= 0.00004170 RMS(Int)= 0.01898633 Iteration 59 RMS(Cart)= 0.00004163 RMS(Int)= 0.01896852 Iteration 60 RMS(Cart)= 0.00004155 RMS(Int)= 0.01895073 Iteration 61 RMS(Cart)= 0.00004148 RMS(Int)= 0.01893298 Iteration 62 RMS(Cart)= 0.00004140 RMS(Int)= 0.01891526 Iteration 63 RMS(Cart)= 0.00004133 RMS(Int)= 0.01889756 Iteration 64 RMS(Cart)= 0.00004125 RMS(Int)= 0.01887990 Iteration 65 RMS(Cart)= 0.00004118 RMS(Int)= 0.01886226 Iteration 66 RMS(Cart)= 0.00004110 RMS(Int)= 0.01884466 Iteration 67 RMS(Cart)= 0.00004103 RMS(Int)= 0.01882708 Iteration 68 RMS(Cart)= 0.00004096 RMS(Int)= 0.01880953 Iteration 69 RMS(Cart)= 0.00004088 RMS(Int)= 0.01879202 Iteration 70 RMS(Cart)= 0.00004081 RMS(Int)= 0.01877453 Iteration 71 RMS(Cart)= 0.00004073 RMS(Int)= 0.01875707 Iteration 72 RMS(Cart)= 0.00004066 RMS(Int)= 0.01873964 Iteration 73 RMS(Cart)= 0.00004058 RMS(Int)= 0.01872224 Iteration 74 RMS(Cart)= 0.00004051 RMS(Int)= 0.01870487 Iteration 75 RMS(Cart)= 0.00004044 RMS(Int)= 0.01868753 Iteration 76 RMS(Cart)= 0.00004036 RMS(Int)= 0.01867021 Iteration 77 RMS(Cart)= 0.00004029 RMS(Int)= 0.01865293 Iteration 78 RMS(Cart)= 0.00004022 RMS(Int)= 0.01863567 Iteration 79 RMS(Cart)= 0.00004014 RMS(Int)= 0.01861844 Iteration 80 RMS(Cart)= 0.00004007 RMS(Int)= 0.01860124 Iteration 81 RMS(Cart)= 0.00003999 RMS(Int)= 0.01858406 Iteration 82 RMS(Cart)= 0.00003992 RMS(Int)= 0.01856692 Iteration 83 RMS(Cart)= 0.00003985 RMS(Int)= 0.01854980 Iteration 84 RMS(Cart)= 0.00003977 RMS(Int)= 0.01853271 Iteration 85 RMS(Cart)= 0.00003970 RMS(Int)= 0.01851564 Iteration 86 RMS(Cart)= 0.00003963 RMS(Int)= 0.01849861 Iteration 87 RMS(Cart)= 0.00003955 RMS(Int)= 0.01848160 Iteration 88 RMS(Cart)= 0.00003948 RMS(Int)= 0.01846461 Iteration 89 RMS(Cart)= 0.00003940 RMS(Int)= 0.01844766 Iteration 90 RMS(Cart)= 0.00003933 RMS(Int)= 0.01843073 Iteration 91 RMS(Cart)= 0.00003926 RMS(Int)= 0.01841382 Iteration 92 RMS(Cart)= 0.00003918 RMS(Int)= 0.01839694 Iteration 93 RMS(Cart)= 0.00003911 RMS(Int)= 0.01838009 Iteration 94 RMS(Cart)= 0.00003903 RMS(Int)= 0.01836326 Iteration 95 RMS(Cart)= 0.00003896 RMS(Int)= 0.01834645 Iteration 96 RMS(Cart)= 0.00003889 RMS(Int)= 0.01832967 Iteration 97 RMS(Cart)= 0.00003881 RMS(Int)= 0.01831291 Iteration 98 RMS(Cart)= 0.00003874 RMS(Int)= 0.01829618 Iteration 99 RMS(Cart)= 0.00003866 RMS(Int)= 0.01827947 Iteration100 RMS(Cart)= 0.00003859 RMS(Int)= 0.01826278 New curvilinear step not converged. ITry= 8 IFail=1 DXMaxC= 4.10D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00349231 RMS(Int)= 0.01382595 Iteration 2 RMS(Cart)= 0.00002678 RMS(Int)= 0.01381416 Iteration 3 RMS(Cart)= 0.00002674 RMS(Int)= 0.01380237 Iteration 4 RMS(Cart)= 0.00002671 RMS(Int)= 0.01379061 Iteration 5 RMS(Cart)= 0.00002667 RMS(Int)= 0.01377886 Iteration 6 RMS(Cart)= 0.00002663 RMS(Int)= 0.01376713 Iteration 7 RMS(Cart)= 0.00002659 RMS(Int)= 0.01375542 Iteration 8 RMS(Cart)= 0.00002655 RMS(Int)= 0.01374372 Iteration 9 RMS(Cart)= 0.00002651 RMS(Int)= 0.01373204 Iteration 10 RMS(Cart)= 0.00002648 RMS(Int)= 0.01372038 Iteration 11 RMS(Cart)= 0.00002644 RMS(Int)= 0.01370874 Iteration 12 RMS(Cart)= 0.00002640 RMS(Int)= 0.01369711 Iteration 13 RMS(Cart)= 0.00002636 RMS(Int)= 0.01368549 Iteration 14 RMS(Cart)= 0.00002632 RMS(Int)= 0.01367390 Iteration 15 RMS(Cart)= 0.00002628 RMS(Int)= 0.01366232 Iteration 16 RMS(Cart)= 0.00002625 RMS(Int)= 0.01365076 Iteration 17 RMS(Cart)= 0.00002621 RMS(Int)= 0.01363921 Iteration 18 RMS(Cart)= 0.00002617 RMS(Int)= 0.01362768 Iteration 19 RMS(Cart)= 0.00002613 RMS(Int)= 0.01361617 Iteration 20 RMS(Cart)= 0.00002610 RMS(Int)= 0.01360468 Iteration 21 RMS(Cart)= 0.00002606 RMS(Int)= 0.01359320 Iteration 22 RMS(Cart)= 0.00002602 RMS(Int)= 0.01358173 Iteration 23 RMS(Cart)= 0.00002598 RMS(Int)= 0.01357029 Iteration 24 RMS(Cart)= 0.00002594 RMS(Int)= 0.01355886 Iteration 25 RMS(Cart)= 0.00002591 RMS(Int)= 0.01354745 Iteration 26 RMS(Cart)= 0.00002587 RMS(Int)= 0.01353605 Iteration 27 RMS(Cart)= 0.00002583 RMS(Int)= 0.01352467 Iteration 28 RMS(Cart)= 0.00002579 RMS(Int)= 0.01351331 Iteration 29 RMS(Cart)= 0.00002576 RMS(Int)= 0.01350196 Iteration 30 RMS(Cart)= 0.00002572 RMS(Int)= 0.01349063 Iteration 31 RMS(Cart)= 0.00002568 RMS(Int)= 0.01347932 Iteration 32 RMS(Cart)= 0.00002565 RMS(Int)= 0.01346802 Iteration 33 RMS(Cart)= 0.00002561 RMS(Int)= 0.01345674 Iteration 34 RMS(Cart)= 0.00002557 RMS(Int)= 0.01344547 Iteration 35 RMS(Cart)= 0.00002553 RMS(Int)= 0.01343422 Iteration 36 RMS(Cart)= 0.00002550 RMS(Int)= 0.01342299 Iteration 37 RMS(Cart)= 0.00002546 RMS(Int)= 0.01341177 Iteration 38 RMS(Cart)= 0.00002542 RMS(Int)= 0.01340057 Iteration 39 RMS(Cart)= 0.00002539 RMS(Int)= 0.01338939 Iteration 40 RMS(Cart)= 0.00002535 RMS(Int)= 0.01337822 Iteration 41 RMS(Cart)= 0.00002531 RMS(Int)= 0.01336707 Iteration 42 RMS(Cart)= 0.00002528 RMS(Int)= 0.01335593 Iteration 43 RMS(Cart)= 0.00002524 RMS(Int)= 0.01334482 Iteration 44 RMS(Cart)= 0.00002520 RMS(Int)= 0.01333371 Iteration 45 RMS(Cart)= 0.00002517 RMS(Int)= 0.01332262 Iteration 46 RMS(Cart)= 0.00002513 RMS(Int)= 0.01331155 Iteration 47 RMS(Cart)= 0.00002509 RMS(Int)= 0.01330050 Iteration 48 RMS(Cart)= 0.00002506 RMS(Int)= 0.01328946 Iteration 49 RMS(Cart)= 0.00002502 RMS(Int)= 0.01327844 Iteration 50 RMS(Cart)= 0.00002499 RMS(Int)= 0.01326743 Iteration 51 RMS(Cart)= 0.00002495 RMS(Int)= 0.01325644 Iteration 52 RMS(Cart)= 0.00002491 RMS(Int)= 0.01324546 Iteration 53 RMS(Cart)= 0.00002488 RMS(Int)= 0.01323450 Iteration 54 RMS(Cart)= 0.00002484 RMS(Int)= 0.01322356 Iteration 55 RMS(Cart)= 0.00002480 RMS(Int)= 0.01321263 Iteration 56 RMS(Cart)= 0.00002477 RMS(Int)= 0.01320172 Iteration 57 RMS(Cart)= 0.00002473 RMS(Int)= 0.01319082 Iteration 58 RMS(Cart)= 0.00002470 RMS(Int)= 0.01317994 Iteration 59 RMS(Cart)= 0.00002466 RMS(Int)= 0.01316908 Iteration 60 RMS(Cart)= 0.00002463 RMS(Int)= 0.01315823 Iteration 61 RMS(Cart)= 0.00002459 RMS(Int)= 0.01314739 Iteration 62 RMS(Cart)= 0.00002455 RMS(Int)= 0.01313658 Iteration 63 RMS(Cart)= 0.00002452 RMS(Int)= 0.01312577 Iteration 64 RMS(Cart)= 0.00002448 RMS(Int)= 0.01311499 Iteration 65 RMS(Cart)= 0.00002445 RMS(Int)= 0.01310422 Iteration 66 RMS(Cart)= 0.00002441 RMS(Int)= 0.01309346 Iteration 67 RMS(Cart)= 0.00002438 RMS(Int)= 0.01308272 Iteration 68 RMS(Cart)= 0.00002434 RMS(Int)= 0.01307200 Iteration 69 RMS(Cart)= 0.00002431 RMS(Int)= 0.01306129 Iteration 70 RMS(Cart)= 0.00002427 RMS(Int)= 0.01305060 Iteration 71 RMS(Cart)= 0.00002424 RMS(Int)= 0.01303992 Iteration 72 RMS(Cart)= 0.00002420 RMS(Int)= 0.01302926 Iteration 73 RMS(Cart)= 0.00002416 RMS(Int)= 0.01301861 Iteration 74 RMS(Cart)= 0.00002413 RMS(Int)= 0.01300798 Iteration 75 RMS(Cart)= 0.00002409 RMS(Int)= 0.01299736 Iteration 76 RMS(Cart)= 0.00002406 RMS(Int)= 0.01298676 Iteration 77 RMS(Cart)= 0.00002402 RMS(Int)= 0.01297618 Iteration 78 RMS(Cart)= 0.00002399 RMS(Int)= 0.01296561 Iteration 79 RMS(Cart)= 0.00002396 RMS(Int)= 0.01295505 Iteration 80 RMS(Cart)= 0.00002392 RMS(Int)= 0.01294451 Iteration 81 RMS(Cart)= 0.00002389 RMS(Int)= 0.01293399 Iteration 82 RMS(Cart)= 0.00002385 RMS(Int)= 0.01292348 Iteration 83 RMS(Cart)= 0.00002382 RMS(Int)= 0.01291298 Iteration 84 RMS(Cart)= 0.00002378 RMS(Int)= 0.01290251 Iteration 85 RMS(Cart)= 0.00002375 RMS(Int)= 0.01289204 Iteration 86 RMS(Cart)= 0.00002371 RMS(Int)= 0.01288159 Iteration 87 RMS(Cart)= 0.00002368 RMS(Int)= 0.01287116 Iteration 88 RMS(Cart)= 0.00002364 RMS(Int)= 0.01286074 Iteration 89 RMS(Cart)= 0.00002361 RMS(Int)= 0.01285034 Iteration 90 RMS(Cart)= 0.00002358 RMS(Int)= 0.01283995 Iteration 91 RMS(Cart)= 0.00002354 RMS(Int)= 0.01282958 Iteration 92 RMS(Cart)= 0.00002351 RMS(Int)= 0.01281922 Iteration 93 RMS(Cart)= 0.00002347 RMS(Int)= 0.01280887 Iteration 94 RMS(Cart)= 0.00002344 RMS(Int)= 0.01279855 Iteration 95 RMS(Cart)= 0.00002341 RMS(Int)= 0.01278823 Iteration 96 RMS(Cart)= 0.00002337 RMS(Int)= 0.01277793 Iteration 97 RMS(Cart)= 0.00002334 RMS(Int)= 0.01276765 Iteration 98 RMS(Cart)= 0.00002330 RMS(Int)= 0.01275738 Iteration 99 RMS(Cart)= 0.00002327 RMS(Int)= 0.01274713 Iteration100 RMS(Cart)= 0.00002324 RMS(Int)= 0.01273689 New curvilinear step not converged. ITry= 9 IFail=1 DXMaxC= 2.60D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00174616 RMS(Int)= 0.00705345 Iteration 2 RMS(Cart)= 0.00015364 RMS(Int)= 0.00698378 Iteration 3 RMS(Cart)= 0.00015057 RMS(Int)= 0.00691551 Iteration 4 RMS(Cart)= 0.00014759 RMS(Int)= 0.00684860 Iteration 5 RMS(Cart)= 0.00014470 RMS(Int)= 0.00678302 Iteration 6 RMS(Cart)= 0.00014190 RMS(Int)= 0.00671871 Iteration 7 RMS(Cart)= 0.00013918 RMS(Int)= 0.00665564 Iteration 8 RMS(Cart)= 0.00013654 RMS(Int)= 0.00659377 Iteration 9 RMS(Cart)= 0.00013398 RMS(Int)= 0.00653308 Iteration 10 RMS(Cart)= 0.00013149 RMS(Int)= 0.00647352 Iteration 11 RMS(Cart)= 0.00012907 RMS(Int)= 0.00641506 Iteration 12 RMS(Cart)= 0.00012672 RMS(Int)= 0.00635767 Iteration 13 RMS(Cart)= 0.00012443 RMS(Int)= 0.00630133 Iteration 14 RMS(Cart)= 0.00012221 RMS(Int)= 0.00624600 Iteration 15 RMS(Cart)= 0.00012004 RMS(Int)= 0.00619166 Iteration 16 RMS(Cart)= 0.00011794 RMS(Int)= 0.00613827 Iteration 17 RMS(Cart)= 0.00011589 RMS(Int)= 0.00608582 Iteration 18 RMS(Cart)= 0.00011389 RMS(Int)= 0.00603428 Iteration 19 RMS(Cart)= 0.00011195 RMS(Int)= 0.00598362 Iteration 20 RMS(Cart)= 0.00011005 RMS(Int)= 0.00593382 Iteration 21 RMS(Cart)= 0.00010821 RMS(Int)= 0.00588486 Iteration 22 RMS(Cart)= 0.00010641 RMS(Int)= 0.00583672 Iteration 23 RMS(Cart)= 0.00010466 RMS(Int)= 0.00578938 Iteration 24 RMS(Cart)= 0.00010295 RMS(Int)= 0.00574281 Iteration 25 RMS(Cart)= 0.00010128 RMS(Int)= 0.00569701 Iteration 26 RMS(Cart)= 0.00009966 RMS(Int)= 0.00565194 Iteration 27 RMS(Cart)= 0.00009807 RMS(Int)= 0.00560759 Iteration 28 RMS(Cart)= 0.00009652 RMS(Int)= 0.00556394 Iteration 29 RMS(Cart)= 0.00009501 RMS(Int)= 0.00552098 Iteration 30 RMS(Cart)= 0.00009354 RMS(Int)= 0.00547869 Iteration 31 RMS(Cart)= 0.00009210 RMS(Int)= 0.00543706 Iteration 32 RMS(Cart)= 0.00009069 RMS(Int)= 0.00539606 Iteration 33 RMS(Cart)= 0.00008932 RMS(Int)= 0.00535569 Iteration 34 RMS(Cart)= 0.00008797 RMS(Int)= 0.00531592 Iteration 35 RMS(Cart)= 0.00008666 RMS(Int)= 0.00527676 Iteration 36 RMS(Cart)= 0.00008538 RMS(Int)= 0.00523817 Iteration 37 RMS(Cart)= 0.00008412 RMS(Int)= 0.00520015 Iteration 38 RMS(Cart)= 0.00008290 RMS(Int)= 0.00516269 Iteration 39 RMS(Cart)= 0.00008170 RMS(Int)= 0.00512578 Iteration 40 RMS(Cart)= 0.00008053 RMS(Int)= 0.00508939 Iteration 41 RMS(Cart)= 0.00007938 RMS(Int)= 0.00505353 Iteration 42 RMS(Cart)= 0.00007826 RMS(Int)= 0.00501817 Iteration 43 RMS(Cart)= 0.00007716 RMS(Int)= 0.00498331 Iteration 44 RMS(Cart)= 0.00007608 RMS(Int)= 0.00494894 Iteration 45 RMS(Cart)= 0.00007503 RMS(Int)= 0.00491505 Iteration 46 RMS(Cart)= 0.00007400 RMS(Int)= 0.00488162 Iteration 47 RMS(Cart)= 0.00007299 RMS(Int)= 0.00484865 Iteration 48 RMS(Cart)= 0.00007200 RMS(Int)= 0.00481613 Iteration 49 RMS(Cart)= 0.00007103 RMS(Int)= 0.00478404 Iteration 50 RMS(Cart)= 0.00007008 RMS(Int)= 0.00475239 Iteration 51 RMS(Cart)= 0.00006915 RMS(Int)= 0.00472115 Iteration 52 RMS(Cart)= 0.00006824 RMS(Int)= 0.00469033 Iteration 53 RMS(Cart)= 0.00006735 RMS(Int)= 0.00465991 Iteration 54 RMS(Cart)= 0.00006647 RMS(Int)= 0.00462989 Iteration 55 RMS(Cart)= 0.00006561 RMS(Int)= 0.00460026 Iteration 56 RMS(Cart)= 0.00006477 RMS(Int)= 0.00457100 Iteration 57 RMS(Cart)= 0.00006394 RMS(Int)= 0.00454212 Iteration 58 RMS(Cart)= 0.00000296 RMS(Int)= 0.00454080 Iteration 59 RMS(Cart)= 0.00000296 RMS(Int)= 0.00453948 Iteration 60 RMS(Cart)= 0.00000296 RMS(Int)= 0.00453815 Iteration 61 RMS(Cart)= 0.00000296 RMS(Int)= 0.00453683 Iteration 62 RMS(Cart)= 0.00000296 RMS(Int)= 0.00453551 Iteration 63 RMS(Cart)= 0.00000296 RMS(Int)= 0.00453419 Iteration 64 RMS(Cart)= 0.00000295 RMS(Int)= 0.00453287 Iteration 65 RMS(Cart)= 0.00000295 RMS(Int)= 0.00453155 Iteration 66 RMS(Cart)= 0.00000295 RMS(Int)= 0.00453023 Iteration 67 RMS(Cart)= 0.00000295 RMS(Int)= 0.00452892 Iteration 68 RMS(Cart)= 0.00000295 RMS(Int)= 0.00452760 Iteration 69 RMS(Cart)= 0.00000295 RMS(Int)= 0.00452628 Iteration 70 RMS(Cart)= 0.00000294 RMS(Int)= 0.00452497 Iteration 71 RMS(Cart)= 0.00000294 RMS(Int)= 0.00452365 Iteration 72 RMS(Cart)= 0.00000294 RMS(Int)= 0.00452234 Iteration 73 RMS(Cart)= 0.00000294 RMS(Int)= 0.00452103 Iteration 74 RMS(Cart)= 0.00000294 RMS(Int)= 0.00451972 Iteration 75 RMS(Cart)= 0.00000294 RMS(Int)= 0.00451840 Iteration 76 RMS(Cart)= 0.00000294 RMS(Int)= 0.00451709 Iteration 77 RMS(Cart)= 0.00000293 RMS(Int)= 0.00451578 Iteration 78 RMS(Cart)= 0.00000293 RMS(Int)= 0.00451447 Iteration 79 RMS(Cart)= 0.00000293 RMS(Int)= 0.00451316 Iteration 80 RMS(Cart)= 0.00000293 RMS(Int)= 0.00451186 Iteration 81 RMS(Cart)= 0.00000293 RMS(Int)= 0.00451055 Iteration 82 RMS(Cart)= 0.00000293 RMS(Int)= 0.00450924 Iteration 83 RMS(Cart)= 0.00000292 RMS(Int)= 0.00450794 Iteration 84 RMS(Cart)= 0.00000292 RMS(Int)= 0.00450663 Iteration 85 RMS(Cart)= 0.00000292 RMS(Int)= 0.00450533 Iteration 86 RMS(Cart)= 0.00000292 RMS(Int)= 0.00450402 Iteration 87 RMS(Cart)= 0.00000292 RMS(Int)= 0.00450272 Iteration 88 RMS(Cart)= 0.00000292 RMS(Int)= 0.00450142 Iteration 89 RMS(Cart)= 0.00000291 RMS(Int)= 0.00450011 Iteration 90 RMS(Cart)= 0.00000291 RMS(Int)= 0.00449881 Iteration 91 RMS(Cart)= 0.00000291 RMS(Int)= 0.00449751 Iteration 92 RMS(Cart)= 0.00000291 RMS(Int)= 0.00449621 Iteration 93 RMS(Cart)= 0.00000291 RMS(Int)= 0.00449491 Iteration 94 RMS(Cart)= 0.00000291 RMS(Int)= 0.00449362 Iteration 95 RMS(Cart)= 0.00000291 RMS(Int)= 0.00449232 Iteration 96 RMS(Cart)= 0.00000290 RMS(Int)= 0.00449102 Iteration 97 RMS(Cart)= 0.00000290 RMS(Int)= 0.00448973 Iteration 98 RMS(Cart)= 0.00000290 RMS(Int)= 0.00448843 Iteration 99 RMS(Cart)= 0.00000290 RMS(Int)= 0.00448714 Iteration100 RMS(Cart)= 0.00000290 RMS(Int)= 0.00448584 New curvilinear step not converged. ITry=10 IFail=1 DXMaxC= 3.23D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.03492313 RMS(Int)= 0.57040584 XScale= 0.13971251 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00698463 RMS(Int)= 0.07254497 XScale= 10.53118087 RedQX1 iteration 2 Try 2 RMS(Cart)= 0.00698565 RMS(Int)= 0.49874369 XScale= 0.14202250 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00670623 RMS(Int)= 0.49777200 XScale= 0.14227246 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00134125 RMS(Int)= 0.06754361 XScale= 5.72591901 RedQX1 iteration 4 Try 2 RMS(Cart)= 0.00134155 RMS(Int)= 0.05216083 XScale= 2.06221613 RedQX1 iteration 4 Try 3 RMS(Cart)= 0.00134292 RMS(Int)= 0.43934279 XScale= 0.15901416 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00132143 RMS(Int)= 0.43620789 XScale= 0.16002422 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00026429 RMS(Int)= 0.04684979 XScale= 1.45275421 RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00026447 RMS(Int)= 0.05396839 XScale= 0.87612475 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00026405 RMS(Int)= 0.05392061 XScale= 0.87701615 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00005281 RMS(Int)= 0.04626300 XScale= 1.33546481 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00005282 RMS(Int)= 0.04621079 XScale= 1.21942717 RedQX1 iteration 8 Try 3 RMS(Cart)= 0.00005283 RMS(Int)= 0.04705351 XScale= 1.10476256 RedQX1 iteration 8 Try 4 RMS(Cart)= 0.00005285 RMS(Int)= 0.04932016 XScale= 0.99166001 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00005280 RMS(Int)= 0.04931708 XScale= 0.99176801 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00001056 RMS(Int)= 0.04737156 XScale= 1.08207797 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00001056 RMS(Int)= 0.04775070 XScale= 1.05945632 RedQX1 iteration 10 Try 3 RMS(Cart)= 0.00001056 RMS(Int)= 0.04819636 XScale= 1.03689966 RedQX1 iteration 10 Try 4 RMS(Cart)= 0.00001056 RMS(Int)= 0.04871433 XScale= 1.01441022 RedQX1 iteration 10 Try 5 RMS(Cart)= 0.00001056 RMS(Int)= 0.04931071 XScale= 0.99199047 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00001056 RMS(Int)= 0.04931055 XScale= 0.99199620 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000211 RMS(Int)= 0.04882705 XScale= 1.00992377 RedQX1 iteration 12 Try 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.04894295 XScale= 1.00544012 RedQX1 iteration 12 Try 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.04906209 XScale= 1.00095928 RedQX1 iteration 12 Try 4 RMS(Cart)= 0.00000211 RMS(Int)= 0.04918451 XScale= 0.99648128 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000211 RMS(Int)= 0.04918450 XScale= 0.99648146 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.04908630 XScale= 1.00006357 RedQX1 iteration 14 Try 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.04911065 XScale= 0.99916797 RedQX1 iteration 14 Try 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.04913513 XScale= 0.99827249 RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.04913513 XScale= 0.99827249 RedQX1 iteration 16 Try 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.04911554 XScale= 0.99898887 RedQX1 iteration 17 Try 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.04911163 XScale= 0.99913215 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53518 0.00120 0.00000 0.00240 0.00017 2.53535 R2 2.04040 0.00014 0.00000 0.00041 0.00003 2.04043 R3 2.04965 0.00006 0.00000 0.00057 0.00005 2.04970 R4 2.80974 0.00017 0.00000 -0.00076 -0.00004 2.80970 R5 2.78491 0.00027 0.00000 0.00069 0.00007 2.78498 R6 2.53838 -0.00003 0.00000 -0.00079 -0.00003 2.53835 R7 2.78486 0.00040 0.00000 -0.00244 -0.00012 2.78473 R8 9.02938 0.00005 0.00000 -0.04909 -0.00282 9.02655 R9 2.03986 0.00003 0.00000 0.00054 0.00004 2.03990 R10 2.03806 0.00006 0.00000 0.00108 0.00007 2.03813 R11 2.05953 -0.00005 0.00000 0.00003 0.00001 2.05954 R12 2.54598 -0.00059 0.00000 -0.00124 -0.00005 2.54594 R13 2.54536 -0.00016 0.00000 -0.00025 0.00002 2.54538 R14 2.05921 -0.00004 0.00000 -0.00006 0.00001 2.05922 R15 2.75572 0.00007 0.00000 0.00126 0.00008 2.75581 R16 2.05695 -0.00001 0.00000 0.00000 0.00001 2.05697 R17 2.05619 0.00000 0.00000 0.00035 0.00005 2.05624 R18 2.65503 -0.00013 0.00000 0.00087 0.00016 2.65519 R19 2.64821 0.00142 0.00000 0.00502 0.00043 2.64865 A1 2.15650 -0.00005 0.00000 0.00058 0.00003 2.15653 A2 2.16958 0.00007 0.00000 0.00124 0.00008 2.16966 A3 1.95710 -0.00002 0.00000 -0.00182 -0.00011 1.95699 A4 2.14589 0.00012 0.00000 0.00287 0.00016 2.14606 A5 2.09658 -0.00012 0.00000 -0.00225 -0.00012 2.09646 A6 2.04048 0.00000 0.00000 -0.00067 -0.00005 2.04044 A7 2.14730 -0.00045 0.00000 -0.01325 -0.00077 2.14653 A8 2.03876 -0.00024 0.00000 0.00566 0.00033 2.03909 A9 1.09805 0.00050 0.00000 0.07217 0.00420 1.10224 A10 2.09710 0.00069 0.00000 0.00755 0.00044 2.09754 A11 1.04933 -0.00096 0.00000 -0.08626 -0.00501 1.04432 A12 3.13528 0.00034 0.00000 0.10447 0.00604 3.14132 A13 2.15317 0.00001 0.00000 0.00149 0.00009 2.15326 A14 2.15433 0.00002 0.00000 0.00091 0.00005 2.15439 A15 1.97568 -0.00003 0.00000 -0.00240 -0.00014 1.97554 A16 2.03087 -0.00008 0.00000 -0.00095 -0.00006 2.03082 A17 2.13072 0.00013 0.00000 0.00035 0.00003 2.13075 A18 2.12154 -0.00005 0.00000 0.00052 0.00002 2.12156 A19 2.13050 0.00004 0.00000 -0.00094 -0.00005 2.13045 A20 2.03136 -0.00005 0.00000 0.00201 0.00011 2.03146 A21 2.12129 0.00001 0.00000 -0.00117 -0.00006 2.12123 A22 2.10553 0.00007 0.00000 0.00039 0.00002 2.10556 A23 2.12975 -0.00002 0.00000 0.00081 0.00005 2.12980 A24 2.04789 -0.00006 0.00000 -0.00114 -0.00007 2.04782 A25 2.10409 0.00001 0.00000 0.00096 0.00005 2.10414 A26 2.13059 0.00000 0.00000 -0.00057 -0.00002 2.13056 A27 2.04850 -0.00001 0.00000 -0.00041 -0.00002 2.04847 A28 2.44313 -0.00098 0.00000 -0.01741 -0.00110 2.44203 A29 2.22401 0.00081 0.00000 -0.03535 -0.00206 2.22196 D1 3.13287 0.00018 0.00000 0.01923 0.00112 3.13399 D2 0.01510 -0.00001 0.00000 0.02220 0.00129 0.01639 D3 -0.01173 0.00002 0.00000 0.01497 0.00087 -0.01086 D4 -3.12950 -0.00017 0.00000 0.01794 0.00104 -3.12846 D5 0.21196 0.00003 0.00000 -0.03601 -0.00209 0.20986 D6 -2.92082 -0.00030 0.00000 -0.03087 -0.00179 -2.92262 D7 0.22539 -0.00055 0.00000 -0.10916 -0.00633 0.21906 D8 -2.95274 0.00022 0.00000 -0.03892 -0.00226 -2.95500 D9 0.19766 -0.00011 0.00000 -0.03378 -0.00196 0.19570 D10 -2.93931 -0.00036 0.00000 -0.11207 -0.00650 -2.94581 D11 -0.14110 0.00009 0.00000 0.01649 0.00096 -0.14015 D12 2.98882 0.00008 0.00000 0.00813 0.00047 2.98929 D13 3.02290 -0.00009 0.00000 0.01924 0.00112 3.02402 D14 -0.13036 -0.00010 0.00000 0.01088 0.00063 -0.12972 D15 0.01424 -0.00027 0.00000 -0.01732 -0.00100 0.01324 D16 -3.12744 -0.00034 0.00000 -0.02390 -0.00138 -3.12882 D17 -3.13645 0.00006 0.00000 -0.02264 -0.00131 -3.13776 D18 0.00506 -0.00001 0.00000 -0.02922 -0.00169 0.00336 D19 0.00045 0.00031 0.00000 0.05660 0.00330 0.00375 D20 -3.14123 0.00025 0.00000 0.05001 0.00292 -3.13831 D21 -0.14871 0.00023 0.00000 0.03895 0.00226 -0.14644 D22 3.00212 0.00024 0.00000 0.04981 0.00289 3.00501 D23 3.00143 -0.00008 0.00000 0.04405 0.00256 3.00399 D24 -0.13093 -0.00007 0.00000 0.05491 0.00319 -0.12774 D25 0.56061 -0.00004 0.00000 -0.27627 -0.43130 0.12931 D26 -2.57175 -0.00003 0.00000 -0.26541 -0.43066 -3.00242 D27 2.69348 -0.00046 0.00000 0.13524 0.00785 2.70133 D28 -0.46110 0.00009 0.00000 0.20521 0.01192 -0.44918 D29 1.98207 -0.00008 0.00000 0.48609 0.44346 2.42553 D30 -0.00086 0.00015 0.00000 0.01062 0.00062 -0.00024 D31 -3.13813 0.00010 0.00000 0.01705 0.00099 -3.13714 D32 3.12846 0.00014 0.00000 0.00182 0.00011 3.12857 D33 -0.00881 0.00009 0.00000 0.00825 0.00048 -0.00833 D34 0.01823 -0.00017 0.00000 -0.01901 -0.00110 0.01712 D35 -3.12784 -0.00008 0.00000 -0.00374 -0.00022 -3.12806 D36 -3.13307 -0.00017 0.00000 -0.03041 -0.00177 -3.13483 D37 0.00405 -0.00009 0.00000 -0.01514 -0.00088 0.00317 D38 0.06153 -0.00001 0.00000 -0.00700 -0.00041 0.06112 D39 -3.08418 0.00004 0.00000 -0.01313 -0.00076 -3.08495 D40 -3.07579 -0.00010 0.00000 -0.02157 -0.00125 -3.07705 D41 0.06168 -0.00005 0.00000 -0.02770 -0.00161 0.06007 D42 1.76787 0.00001 0.00000 0.21091 0.01221 1.78008 Item Value Threshold Converged? Maximum Force 0.001415 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.044300 0.001800 NO RMS Displacement 0.010140 0.001200 NO Predicted change in Energy=-1.433835D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.738889 0.108703 -1.432076 2 6 0 -0.490433 0.567871 -1.257302 3 6 0 -0.038905 1.893692 -1.756289 4 6 0 -0.886581 2.831921 -2.209564 5 1 0 0.148748 -1.180974 -0.108868 6 6 0 0.513812 -0.263448 -0.570036 7 6 0 1.412507 2.148416 -1.748017 8 6 0 2.283338 1.304333 -1.161956 9 6 0 1.815870 0.079419 -0.523421 10 1 0 1.746347 3.064440 -2.234718 11 1 0 3.354107 1.499298 -1.145437 12 1 0 2.557860 -0.536562 -0.019424 13 16 0 -5.775628 2.018807 -1.729248 14 8 0 -4.743402 1.067016 -1.782305 15 8 0 -6.693829 2.653388 -2.577013 16 1 0 -2.075212 -0.854986 -1.079876 17 1 0 -2.526812 0.656792 -1.937297 18 1 0 -1.957831 2.701562 -2.235702 19 1 0 -0.566252 3.791432 -2.583679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341649 0.000000 3 C 2.486211 1.486831 0.000000 4 C 2.957504 2.487902 1.343237 0.000000 5 H 2.641462 2.187673 3.493248 4.646306 0.000000 6 C 2.440547 1.473748 2.523082 3.772328 1.089863 7 C 3.767167 2.521925 1.473618 2.442541 3.920298 8 C 4.204854 2.871458 2.468479 3.671429 3.441252 9 C 3.669171 2.469048 2.872584 4.209820 2.130666 10 H 4.639772 3.491616 2.187846 2.643295 5.009501 11 H 5.287204 3.957342 3.470046 4.570742 4.304958 12 H 4.568807 3.470476 3.958033 5.292217 2.495413 13 S 4.475720 5.501021 5.738150 4.979421 6.925494 14 O 3.173031 4.314223 4.776647 4.262922 5.637995 15 O 5.686628 6.676311 6.748239 5.821600 8.222830 16 H 1.079747 2.137178 3.487021 4.035136 2.448494 17 H 1.084654 2.148753 2.784307 2.737823 3.725475 18 H 2.723356 2.768241 2.136532 1.079469 4.902570 19 H 4.032835 3.486598 2.136372 1.078533 5.600066 6 7 8 9 10 6 C 0.000000 7 C 2.830615 0.000000 8 C 2.437115 1.346956 0.000000 9 C 1.347251 2.437845 1.458310 0.000000 10 H 3.919840 1.089691 2.130060 3.441471 0.000000 11 H 3.391996 2.134073 1.088500 2.183836 2.494212 12 H 2.134455 3.392488 2.183949 1.088115 4.305031 13 S 6.790398 7.189328 8.110439 7.927552 7.611107 14 O 5.556800 6.250265 7.058061 6.751606 6.805234 15 O 8.030316 8.164246 9.187592 9.124556 8.457109 16 H 2.704237 4.650916 4.864807 4.040207 5.594629 17 H 3.458560 4.216516 4.915079 4.603400 4.913768 18 H 4.204134 3.450071 4.592679 4.903913 3.721910 19 H 4.654390 2.704314 4.040683 4.868080 2.449164 11 12 13 14 15 11 H 0.000000 12 H 2.458992 0.000000 13 S 9.163121 8.882591 0.000000 14 O 8.134010 7.680341 1.405066 0.000000 15 O 10.214810 10.114879 1.401603 2.636722 0.000000 16 H 5.918147 4.763540 4.730058 3.362549 5.990136 17 H 5.993502 5.563831 3.528905 2.259552 4.664725 18 H 5.554350 5.982374 3.911294 3.261397 4.748525 19 H 4.763573 5.921740 5.568649 5.051061 6.232366 16 17 18 19 16 H 0.000000 17 H 1.795713 0.000000 18 H 3.741490 2.143331 0.000000 19 H 5.111515 3.753342 1.801499 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 0.354813 -1.190026 -0.407530 2 6 0 1.532293 -0.610536 -0.128687 3 6 0 1.714950 0.863951 -0.072193 4 6 0 0.686850 1.728348 -0.061586 5 1 0 2.563178 -2.515447 0.178730 6 6 0 2.726862 -1.440188 0.109255 7 6 0 3.101594 1.361602 -0.038839 8 6 0 4.154702 0.534857 0.108631 9 6 0 3.958523 -0.905806 0.221203 10 1 0 3.231721 2.439599 -0.130574 11 1 0 5.177919 0.904303 0.145597 12 1 0 4.840931 -1.518909 0.392834 13 16 0 -3.927996 -0.104979 0.308218 14 8 0 -2.779358 -0.750339 -0.179996 15 8 0 -5.028503 0.625621 -0.160397 16 1 0 0.212780 -2.259213 -0.457744 17 1 0 -0.562632 -0.646280 -0.605289 18 1 0 -0.347708 1.420842 -0.081186 19 1 0 0.811112 2.799296 -0.032222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7877172 0.2859714 0.2615029 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 304.6029828999 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000938 -0.000015 -0.000416 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.140324350543E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9996 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 -0.001026635 -0.000162454 0.000140864 2 6 0.001053979 0.000246891 0.000113750 3 6 0.000348967 -0.000670542 -0.001768197 4 6 -0.000581092 -0.000329539 0.000513804 5 1 -0.000014306 0.000111306 0.000098142 6 6 0.000685778 0.000075830 0.000193891 7 6 0.000481235 0.000488946 0.000749208 8 6 -0.000137505 0.000120586 -0.000146856 9 6 -0.000493033 -0.000255734 0.000048534 10 1 -0.000068902 0.000053626 0.000156391 11 1 -0.000013121 -0.000032353 -0.000020098 12 1 0.000005377 -0.000031494 -0.000084777 13 16 0.000642372 -0.000674066 0.001558897 14 8 -0.000050840 0.000655502 -0.000766221 15 8 -0.000688232 0.000372383 -0.001019696 16 1 -0.000028684 -0.000094400 0.000110598 17 1 -0.000087687 0.000048446 0.000055408 18 1 -0.000023081 0.000027818 0.000061915 19 1 -0.000004590 0.000049249 0.000004444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001768197 RMS 0.000507489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001236231 RMS 0.000316446 Search for a saddle point. Step number 66 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00270 -0.00003 0.00495 0.00723 0.00978 Eigenvalues --- 0.01302 0.01642 0.01922 0.02000 0.02322 Eigenvalues --- 0.02378 0.02790 0.03004 0.03445 0.03819 Eigenvalues --- 0.06309 0.06712 0.08606 0.09235 0.09773 Eigenvalues --- 0.10466 0.10728 0.10873 0.10989 0.11238 Eigenvalues --- 0.11392 0.11754 0.13573 0.15135 0.15721 Eigenvalues --- 0.18582 0.24971 0.26210 0.26447 0.26556 Eigenvalues --- 0.27110 0.27499 0.27691 0.28002 0.28108 Eigenvalues --- 0.40581 0.41763 0.42876 0.45071 0.53614 Eigenvalues --- 0.60265 0.63190 0.66091 0.69398 0.72755 Eigenvalues --- 1.59459 Eigenvectors required to have negative eigenvalues: D42 D28 R8 D27 D29 1 0.47714 0.38119 -0.35609 0.33851 0.30909 D26 D25 D7 D10 D6 1 0.16765 0.16065 -0.15572 -0.15227 -0.13809 RFO step: Lambda0=3.274556439D-05 Lambda=-1.19678091D-04. Linear search not attempted -- option 19 set. New curvilinear step failed, DQL= 5.43D+00 SP=-3.53D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.43D+00 SP=-3.54D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.43D+00 SP=-3.56D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.43D+00 SP=-3.68D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.43D+00 SP=-3.73D-01. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.43D+00 SP=-3.73D-01. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.43D+00 SP=-3.73D-01. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00132269 RMS(Int)= 0.55742690 Iteration 2 RMS(Cart)= 0.00600330 RMS(Int)= 0.53788274 Iteration 3 RMS(Cart)= 0.00054324 RMS(Int)= 0.50420987 Iteration 4 RMS(Cart)= 0.00029797 RMS(Int)= 0.46769769 Iteration 5 RMS(Cart)= 0.00037929 RMS(Int)= 0.43187059 Iteration 6 RMS(Cart)= 0.00038185 RMS(Int)= 0.39768526 Iteration 7 RMS(Cart)= 0.00033074 RMS(Int)= 0.36703443 Iteration 8 RMS(Cart)= 0.00023876 RMS(Int)= 0.34466689 Iteration 9 RMS(Cart)= 0.00011851 RMS(Int)= 0.33465218 Iteration 10 RMS(Cart)= 0.00005666 RMS(Int)= 0.33027741 Iteration 11 RMS(Cart)= 0.00004513 RMS(Int)= 0.32676727 Iteration 12 RMS(Cart)= 0.00004014 RMS(Int)= 0.32361098 Iteration 13 RMS(Cart)= 0.00003766 RMS(Int)= 0.32062364 Iteration 14 RMS(Cart)= 0.00003624 RMS(Int)= 0.31771808 Iteration 15 RMS(Cart)= 0.00003537 RMS(Int)= 0.31484526 Iteration 16 RMS(Cart)= 0.00003487 RMS(Int)= 0.31196816 Iteration 17 RMS(Cart)= 0.00003468 RMS(Int)= 0.30904805 Iteration 18 RMS(Cart)= 0.00003532 RMS(Int)= 0.30601957 Iteration 19 RMS(Cart)= 0.00004746 RMS(Int)= 0.30235898 Iteration 20 RMS(Cart)= 0.00005512 RMS(Int)= 0.29587252 Iteration 21 RMS(Cart)= 0.00001577 RMS(Int)= 0.29242291 Iteration 22 RMS(Cart)= 0.00013816 RMS(Int)= 0.28736326 Iteration 23 RMS(Cart)= 0.00014549 RMS(Int)= 0.28341281 Iteration 24 RMS(Cart)= 0.00089189 RMS(Int)= 0.27318206 New curvilinear step failed, DQL= 1.04D-01 SP=-9.77D-01. ITry= 8 IFail=1 DXMaxC= 3.49D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00087814 RMS(Int)= 0.56255414 Iteration 2 RMS(Cart)= 0.00397428 RMS(Int)= 0.54515706 Iteration 3 RMS(Cart)= 0.00037815 RMS(Int)= 0.51368580 Iteration 4 RMS(Cart)= 0.00020138 RMS(Int)= 0.47720814 Iteration 5 RMS(Cart)= 0.00024070 RMS(Int)= 0.44123721 Iteration 6 RMS(Cart)= 0.00025528 RMS(Int)= 0.40687373 Iteration 7 RMS(Cart)= 0.00022456 RMS(Int)= 0.37576474 Iteration 8 RMS(Cart)= 0.00016613 RMS(Int)= 0.35226463 Iteration 9 RMS(Cart)= 0.00008500 RMS(Int)= 0.34135056 Iteration 10 RMS(Cart)= 0.00004027 RMS(Int)= 0.33656170 Iteration 11 RMS(Cart)= 0.00003174 RMS(Int)= 0.33257069 Iteration 12 RMS(Cart)= 0.00002827 RMS(Int)= 0.32960777 Iteration 13 RMS(Cart)= 0.00002527 RMS(Int)= 0.32665339 Iteration 14 RMS(Cart)= 0.00002586 RMS(Int)= 0.32377845 Iteration 15 RMS(Cart)= 0.00002188 RMS(Int)= 0.32089731 Iteration 16 RMS(Cart)= 0.00002175 RMS(Int)= 0.31802536 Iteration 17 RMS(Cart)= 0.00002216 RMS(Int)= 0.31511432 Iteration 18 RMS(Cart)= 0.00002260 RMS(Int)= 0.31210343 Iteration 19 RMS(Cart)= 0.00006875 RMS(Int)= 0.30165010 Iteration 20 RMS(Cart)= 0.00000465 RMS(Int)= 0.29863974 Iteration 21 RMS(Cart)= 0.00017737 RMS(Int)= 0.29452310 Iteration 22 RMS(Cart)= 0.00007318 RMS(Int)= 0.29101979 New curvilinear step failed, DQL= 5.04D+00 SP=-9.98D-01. ITry= 9 IFail=1 DXMaxC= 2.18D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00044340 RMS(Int)= 0.56712467 Iteration 2 RMS(Cart)= 0.00203563 RMS(Int)= 0.55928513 Iteration 3 RMS(Cart)= 0.00019478 RMS(Int)= 0.52276929 Iteration 4 RMS(Cart)= 0.00008191 RMS(Int)= 0.48804110 Iteration 5 RMS(Cart)= 0.00013172 RMS(Int)= 0.45283498 Iteration 6 RMS(Cart)= 0.00010822 RMS(Int)= 0.41733678 Iteration 7 RMS(Cart)= 0.00004682 RMS(Int)= 0.41228665 Iteration 8 RMS(Cart)= 0.00004432 RMS(Int)= 0.40722366 Iteration 9 RMS(Cart)= 0.00003765 RMS(Int)= 0.40226696 Iteration 10 RMS(Cart)= 0.00003163 RMS(Int)= 0.39733779 Iteration 11 RMS(Cart)= 0.00002662 RMS(Int)= 0.39240039 Iteration 12 RMS(Cart)= 0.00003308 RMS(Int)= 0.38727635 Iteration 13 RMS(Cart)= 0.00004266 RMS(Int)= 0.38211270 Iteration 14 RMS(Cart)= 0.00002974 RMS(Int)= 0.37680672 Iteration 15 RMS(Cart)= 0.00001745 RMS(Int)= 0.37130569 Iteration 16 RMS(Cart)= 0.00001542 RMS(Int)= 0.36563387 Iteration 17 RMS(Cart)= 0.00001405 RMS(Int)= 0.35970873 Iteration 18 RMS(Cart)= 0.00001266 RMS(Int)= 0.35347225 Iteration 19 RMS(Cart)= 0.00001144 RMS(Int)= 0.34686449 Iteration 20 RMS(Cart)= 0.00001045 RMS(Int)= 0.33981530 Iteration 21 RMS(Cart)= 0.00000972 RMS(Int)= 0.33224036 Iteration 22 RMS(Cart)= 0.00000932 RMS(Int)= 0.32403803 Iteration 23 RMS(Cart)= 0.00000932 RMS(Int)= 0.31508687 Iteration 24 RMS(Cart)= 0.00000986 RMS(Int)= 0.30524558 Iteration 25 RMS(Cart)= 0.00001107 RMS(Int)= 0.29435482 Iteration 26 RMS(Cart)= 0.00001146 RMS(Int)= 0.28221215 Iteration 27 RMS(Cart)= 0.00002054 RMS(Int)= 0.26876987 Iteration 28 RMS(Cart)= 0.00003296 RMS(Int)= 0.25395906 Iteration 29 RMS(Cart)= 0.00001028 RMS(Int)= 0.23712111 Iteration 30 RMS(Cart)= 0.00022299 RMS(Int)= 0.22184219 Iteration 31 RMS(Cart)= 0.00030128 RMS(Int)= 0.19944476 Iteration 32 RMS(Cart)= 0.00321952 RMS(Int)= 0.19903287 Iteration 33 RMS(Cart)= 0.00070430 RMS(Int)= 0.16588483 New curvilinear step failed, DQL= 1.17D-01 SP=-9.79D-01. ITry=10 IFail=1 DXMaxC= 1.61D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00889631 RMS(Int)= 0.52099183 XScale= 0.09553324 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00177926 RMS(Int)= 0.52118048 XScale= 0.09551414 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00035585 RMS(Int)= 0.51878999 XScale= 0.09591694 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00007117 RMS(Int)= 0.05462513 XScale=488.50038714 RedQX1 iteration 4 Try 2 RMS(Cart)= 0.00007117 RMS(Int)= 0.05442396 XScale=173.19141824 RedQX1 iteration 4 Try 3 RMS(Cart)= 0.00007117 RMS(Int)= 0.05393656 XScale= 66.84659847 RedQX1 iteration 4 Try 4 RMS(Cart)= 0.00007117 RMS(Int)= 0.05077939 XScale= 13.23567231 RedQX1 iteration 4 Try 5 RMS(Cart)= 0.00007117 RMS(Int)= 0.51883968 XScale= 0.09590859 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00007072 RMS(Int)= 0.51881455 XScale= 0.09591281 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00001414 RMS(Int)= 0.04552103 XScale= 5.62369009 RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00001414 RMS(Int)= 0.48176195 XScale= 0.10257635 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00001414 RMS(Int)= 0.48170038 XScale= 0.10258820 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000283 RMS(Int)= 0.04243008 XScale= 4.18832691 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00000283 RMS(Int)= 0.03641765 XScale= 2.77900366 RedQX1 iteration 8 Try 3 RMS(Cart)= 0.00000283 RMS(Int)= 0.02104049 XScale= 1.39876619 RedQX1 iteration 8 Try 4 RMS(Cart)= 0.00000283 RMS(Int)= 0.23339148 XScale= 0.19209433 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000283 RMS(Int)= 0.23323165 XScale= 0.19220241 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.01693144 XScale= 1.12856288 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.02005606 XScale= 0.86208127 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.02005591 XScale= 0.86208465 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.01658020 XScale= 1.07492976 RedQX1 iteration 12 Try 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.01659802 XScale= 1.02145583 RedQX1 iteration 12 Try 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.01710886 XScale= 0.96816193 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.01710886 XScale= 0.96816220 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.01665677 XScale= 1.01078334 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53535 0.00109 0.00000 0.00202 0.00001 2.53536 R2 2.04043 0.00013 0.00000 0.00039 0.00000 2.04043 R3 2.04970 0.00006 0.00000 -0.00029 0.00000 2.04970 R4 2.80970 0.00018 0.00000 -0.00284 -0.00002 2.80968 R5 2.78498 0.00024 0.00000 0.00010 0.00000 2.78498 R6 2.53835 0.00001 0.00000 0.00100 0.00001 2.53836 R7 2.78473 0.00037 0.00000 -0.00110 -0.00001 2.78473 R8 9.02655 0.00004 0.00000 0.11916 0.00083 9.02738 R9 2.03990 0.00002 0.00000 0.00075 0.00001 2.03991 R10 2.03813 0.00004 0.00000 0.00050 0.00000 2.03814 R11 2.05954 -0.00005 0.00000 -0.00030 0.00000 2.05954 R12 2.54594 -0.00054 0.00000 0.00012 0.00000 2.54594 R13 2.54538 -0.00016 0.00000 0.00028 0.00000 2.54538 R14 2.05922 -0.00005 0.00000 -0.00091 -0.00001 2.05921 R15 2.75581 0.00007 0.00000 0.00160 0.00001 2.75582 R16 2.05697 -0.00002 0.00000 -0.00024 0.00000 2.05696 R17 2.05624 -0.00002 0.00000 0.00034 0.00000 2.05624 R18 2.65519 -0.00015 0.00000 -0.00043 0.00000 2.65519 R19 2.64865 0.00124 0.00000 0.00309 0.00002 2.64867 A1 2.15653 -0.00006 0.00000 -0.00039 0.00000 2.15653 A2 2.16966 0.00006 0.00000 0.00106 0.00001 2.16967 A3 1.95699 0.00000 0.00000 -0.00070 0.00000 1.95698 A4 2.14606 0.00015 0.00000 0.00213 0.00001 2.14607 A5 2.09646 -0.00008 0.00000 0.00390 0.00003 2.09648 A6 2.04044 -0.00006 0.00000 -0.00607 -0.00004 2.04040 A7 2.14653 -0.00032 0.00000 0.00259 0.00002 2.14654 A8 2.03909 -0.00013 0.00000 0.00942 0.00007 2.03915 A9 1.10224 0.00078 0.00000 0.02788 0.00019 1.10244 A10 2.09754 0.00045 0.00000 -0.01207 -0.00008 2.09745 A11 1.04432 -0.00111 0.00000 -0.02533 -0.00018 1.04414 A12 3.14132 0.00068 0.00000 0.03880 0.00027 3.14159 A13 2.15326 -0.00001 0.00000 0.00081 0.00001 2.15327 A14 2.15439 0.00002 0.00000 0.00129 0.00001 2.15440 A15 1.97554 -0.00001 0.00000 -0.00210 -0.00001 1.97552 A16 2.03082 -0.00007 0.00000 0.00027 0.00000 2.03082 A17 2.13075 0.00012 0.00000 -0.00063 0.00000 2.13074 A18 2.12156 -0.00005 0.00000 0.00039 0.00000 2.12156 A19 2.13045 -0.00002 0.00000 -0.00703 -0.00005 2.13040 A20 2.03146 -0.00003 0.00000 0.00381 0.00003 2.03149 A21 2.12123 0.00005 0.00000 0.00322 0.00002 2.12125 A22 2.10556 0.00007 0.00000 -0.00053 0.00000 2.10555 A23 2.12980 -0.00002 0.00000 0.00110 0.00001 2.12981 A24 2.04782 -0.00005 0.00000 -0.00057 0.00000 2.04782 A25 2.10414 0.00004 0.00000 0.00294 0.00002 2.10416 A26 2.13056 -0.00002 0.00000 -0.00154 -0.00001 2.13055 A27 2.04847 -0.00002 0.00000 -0.00144 -0.00001 2.04846 A28 2.44203 -0.00093 0.00000 -0.00035 0.00000 2.44203 A29 2.22196 0.00083 0.00000 0.00604 0.00004 2.22200 D1 3.13399 0.00015 0.00000 0.00801 0.00006 3.13404 D2 0.01639 -0.00004 0.00000 0.00966 0.00007 0.01645 D3 -0.01086 0.00002 0.00000 -0.00545 -0.00004 -0.01090 D4 -3.12846 -0.00017 0.00000 -0.00380 -0.00003 -3.12849 D5 0.20986 0.00002 0.00000 0.00521 0.00004 0.20990 D6 -2.92262 -0.00031 0.00000 0.01257 0.00009 -2.92253 D7 0.21906 -0.00052 0.00000 0.00064 0.00000 0.21906 D8 -2.95500 0.00021 0.00000 0.00374 0.00003 -2.95497 D9 0.19570 -0.00013 0.00000 0.01109 0.00008 0.19578 D10 -2.94581 -0.00034 0.00000 -0.00084 -0.00001 -2.94581 D11 -0.14015 0.00009 0.00000 -0.00403 -0.00003 -0.14017 D12 2.98929 0.00010 0.00000 -0.00160 -0.00001 2.98928 D13 3.02402 -0.00009 0.00000 -0.00258 -0.00002 3.02400 D14 -0.12972 -0.00008 0.00000 -0.00015 0.00000 -0.12973 D15 0.01324 -0.00026 0.00000 -0.01187 -0.00008 0.01316 D16 -3.12882 -0.00031 0.00000 -0.01710 -0.00012 -3.12894 D17 -3.13776 0.00009 0.00000 -0.01935 -0.00013 -3.13789 D18 0.00336 0.00003 0.00000 -0.02458 -0.00017 0.00319 D19 0.00375 0.00029 0.00000 -0.00743 -0.00005 0.00370 D20 -3.13831 0.00024 0.00000 -0.01266 -0.00009 -3.13840 D21 -0.14644 0.00024 0.00000 -0.01258 -0.00009 -0.14653 D22 3.00501 0.00022 0.00000 -0.01205 -0.00008 3.00493 D23 3.00399 -0.00008 0.00000 -0.00552 -0.00004 3.00395 D24 -0.12774 -0.00010 0.00000 -0.00499 -0.00003 -0.12778 D25 0.12931 -0.00003 0.00000 -0.29872 -0.29670 -0.16738 D26 -3.00242 -0.00005 0.00000 -0.29819 -0.29669 2.98407 D27 2.70133 -0.00044 0.00000 -0.03165 -0.00022 2.70111 D28 -0.44918 0.00008 0.00000 -0.02733 -0.00019 -0.44937 D29 2.42553 -0.00008 0.00000 0.25988 0.29643 2.72196 D30 -0.00024 0.00016 0.00000 -0.00849 -0.00006 -0.00030 D31 -3.13714 0.00008 0.00000 0.00202 0.00001 -3.13713 D32 3.12857 0.00016 0.00000 -0.00594 -0.00004 3.12853 D33 -0.00833 0.00009 0.00000 0.00458 0.00003 -0.00830 D34 0.01712 -0.00016 0.00000 0.00295 0.00002 0.01714 D35 -3.12806 -0.00009 0.00000 0.00165 0.00001 -3.12804 D36 -3.13483 -0.00014 0.00000 0.00239 0.00002 -3.13482 D37 0.00317 -0.00008 0.00000 0.00109 0.00001 0.00318 D38 0.06112 -0.00003 0.00000 0.00750 0.00005 0.06118 D39 -3.08495 0.00004 0.00000 -0.00253 -0.00002 -3.08496 D40 -3.07705 -0.00010 0.00000 0.00874 0.00006 -3.07699 D41 0.06007 -0.00002 0.00000 -0.00130 -0.00001 0.06006 D42 1.78008 0.00002 0.00000 -0.04238 -0.00029 1.77979 Item Value Threshold Converged? Maximum Force 0.001236 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.001423 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-9.774519D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.738748 0.108415 -1.432030 2 6 0 -0.490330 0.567702 -1.257242 3 6 0 -0.038903 1.893553 -1.756210 4 6 0 -0.886634 2.831748 -2.209461 5 1 0 0.149061 -1.181061 -0.108797 6 6 0 0.514016 -0.263503 -0.569985 7 6 0 1.412477 2.148437 -1.748056 8 6 0 2.283394 1.304444 -1.161990 9 6 0 1.816035 0.079516 -0.523389 10 1 0 1.746207 3.064462 -2.234822 11 1 0 3.354150 1.499482 -1.145518 12 1 0 2.558099 -0.536392 -0.019407 13 16 0 -5.776084 2.019109 -1.729409 14 8 0 -4.743911 1.067273 -1.782642 15 8 0 -6.694038 2.654140 -2.577123 16 1 0 -2.074997 -0.855287 -1.079791 17 1 0 -2.526731 0.656440 -1.937227 18 1 0 -1.957876 2.701312 -2.235662 19 1 0 -0.566373 3.791328 -2.583465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341657 0.000000 3 C 2.486218 1.486820 0.000000 4 C 2.957540 2.487908 1.343240 0.000000 5 H 2.641499 2.187674 3.493215 4.646299 0.000000 6 C 2.440572 1.473749 2.523041 3.772305 1.089862 7 C 3.767198 2.521963 1.473614 2.442482 3.920325 8 C 4.204882 2.871482 2.468443 3.671366 3.441268 9 C 3.669189 2.469046 2.872521 4.209756 2.130667 10 H 4.639784 3.491643 2.187857 2.643227 5.009523 11 H 5.287227 3.957363 3.470021 4.570684 4.304962 12 H 4.568826 3.470472 3.957971 5.292153 2.495406 13 S 4.476524 5.501701 5.738616 4.979714 6.926385 14 O 3.173852 4.314924 4.777084 4.263113 5.638966 15 O 5.687429 6.676923 6.748571 5.821741 8.223710 16 H 1.079749 2.137184 3.487024 4.035169 2.448549 17 H 1.084653 2.148763 2.784331 2.737882 3.725510 18 H 2.723409 2.768265 2.136541 1.079472 4.902607 19 H 4.032879 3.486605 2.136382 1.078535 5.600043 6 7 8 9 10 6 C 0.000000 7 C 2.830642 0.000000 8 C 2.437134 1.346957 0.000000 9 C 1.347251 2.437848 1.458316 0.000000 10 H 3.919863 1.089687 2.130071 3.441480 0.000000 11 H 3.392007 2.134078 1.088499 2.183838 2.494238 12 H 2.134450 3.392489 2.183949 1.088117 4.305041 13 S 6.791166 7.189748 8.110973 7.928227 7.611377 14 O 5.557634 6.250698 7.058645 6.752353 6.805502 15 O 8.031020 8.164477 9.187958 9.125123 8.457143 16 H 2.704275 4.650958 4.864850 4.040244 5.594652 17 H 3.458582 4.216539 4.915099 4.603412 4.913770 18 H 4.204148 3.450031 4.592645 4.903887 3.721842 19 H 4.654352 2.704228 4.040589 4.867991 2.449064 11 12 13 14 15 11 H 0.000000 12 H 2.458985 0.000000 13 S 9.163629 8.883315 0.000000 14 O 8.134575 7.681151 1.405065 0.000000 15 O 10.215126 10.115505 1.401615 2.636730 0.000000 16 H 5.918183 4.763579 4.730983 3.363530 5.991128 17 H 5.993520 5.563845 3.529639 2.260214 4.665482 18 H 5.554316 5.982353 3.911573 3.261487 4.748689 19 H 4.763481 5.921645 5.568775 5.051100 6.232296 16 17 18 19 16 H 0.000000 17 H 1.795711 0.000000 18 H 3.741544 2.143400 0.000000 19 H 5.111556 3.753418 1.801494 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 0.355195 -1.190360 -0.407562 2 6 0 1.532585 -0.610691 -0.128675 3 6 0 1.715049 0.863810 -0.072210 4 6 0 0.686849 1.728095 -0.061634 5 1 0 2.563781 -2.515415 0.178862 6 6 0 2.727286 -1.440133 0.109341 7 6 0 3.101592 1.361733 -0.038911 8 6 0 4.154822 0.535156 0.108637 9 6 0 3.958850 -0.905533 0.221319 10 1 0 3.231537 2.439740 -0.130745 11 1 0 5.177987 0.904748 0.145580 12 1 0 4.841353 -1.518488 0.392993 13 16 0 -3.928383 -0.105046 0.308199 14 8 0 -2.779770 -0.750339 -0.180157 15 8 0 -5.028752 0.625898 -0.160237 16 1 0 0.213309 -2.259571 -0.457703 17 1 0 -0.562328 -0.646758 -0.605349 18 1 0 -0.347678 1.420480 -0.081314 19 1 0 0.810981 2.799058 -0.032183 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7876261 0.2859277 0.2614659 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 304.5965796255 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000002 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.140330306116E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9996 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 -0.001022468 -0.000156452 0.000148599 2 6 0.001050109 0.000241254 0.000110550 3 6 0.000340644 -0.000653417 -0.001783680 4 6 -0.000588169 -0.000331615 0.000517453 5 1 -0.000014261 0.000110988 0.000098223 6 6 0.000684001 0.000076929 0.000195731 7 6 0.000486378 0.000477892 0.000760069 8 6 -0.000137496 0.000119378 -0.000144864 9 6 -0.000490313 -0.000257196 0.000043588 10 1 -0.000068814 0.000053714 0.000156415 11 1 -0.000013011 -0.000032472 -0.000020308 12 1 0.000005209 -0.000030451 -0.000083438 13 16 0.000634913 -0.000669533 0.001552322 14 8 -0.000046144 0.000654211 -0.000765834 15 8 -0.000680424 0.000367696 -0.001013143 16 1 -0.000026423 -0.000094720 0.000108344 17 1 -0.000087153 0.000048881 0.000053967 18 1 -0.000022560 0.000028011 0.000064186 19 1 -0.000004017 0.000046904 0.000001819 ------------------------------------------------------------------- Cartesian Forces: Max 0.001783680 RMS 0.000506775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001224982 RMS 0.000323097 Search for a saddle point. Step number 67 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00265 -0.00001 0.00419 0.00703 0.00978 Eigenvalues --- 0.01265 0.01776 0.01922 0.02190 0.02314 Eigenvalues --- 0.02438 0.02946 0.03123 0.03467 0.03877 Eigenvalues --- 0.06332 0.07230 0.08604 0.09619 0.09711 Eigenvalues --- 0.10464 0.10721 0.10862 0.10987 0.11237 Eigenvalues --- 0.11425 0.11709 0.13306 0.15132 0.15705 Eigenvalues --- 0.18579 0.25011 0.26199 0.26447 0.26556 Eigenvalues --- 0.27126 0.27496 0.27686 0.27997 0.28108 Eigenvalues --- 0.40573 0.41809 0.42864 0.45047 0.53626 Eigenvalues --- 0.60366 0.63185 0.66167 0.69346 0.72755 Eigenvalues --- 1.59833 Eigenvectors required to have negative eigenvalues: D42 D28 R8 D27 D29 1 0.47026 0.36800 -0.35543 0.33825 0.32552 D6 D7 D26 D9 D10 1 -0.15340 -0.15227 0.15023 -0.14731 -0.14619 RFO step: Lambda0=3.349581278D-05 Lambda=-1.12955058D-04. Linear search not attempted -- option 19 set. New curvilinear step failed, DQL= 5.40D+00 SP=-3.79D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.40D+00 SP=-3.81D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.41D+00 SP=-3.88D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.41D+00 SP=-3.81D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.41D+00 SP=-3.88D-01. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-3.94D-01. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-3.91D-01. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.43D+00 SP=-3.92D-01. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.43D+00 SP=-4.00D-01. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-3.98D-01. ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00800979 RMS(Int)= 0.58350046 XScale= 0.04601444 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00160196 RMS(Int)= 0.58405109 XScale= 0.04597524 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00032039 RMS(Int)= 0.58416277 XScale= 0.04596727 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00006408 RMS(Int)= 0.58418518 XScale= 0.04596568 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00001282 RMS(Int)= 0.55410588 XScale= 0.04596546 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00000256 RMS(Int)= 0.55409451 XScale= 0.04596638 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.02636410 XScale=************ RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.02636350 XScale=************ RedQX1 iteration 7 Try 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.02636231 XScale=************ RedQX1 iteration 7 Try 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.02635721 XScale=************ RedQX1 iteration 7 Try 5 RMS(Cart)= 0.00000051 RMS(Int)= 0.55409451 XScale= 0.04596638 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.55409451 XScale= 0.04596638 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.02635271 XScale=************ RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.02633559 XScale=698.24413655 RedQX1 iteration 9 Try 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.55401136 XScale= 0.04597305 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.55401136 XScale= 0.04597305 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.02632412 XScale=496.71892716 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53536 0.00109 0.00000 0.00175 0.00000 2.53536 R2 2.04043 0.00013 0.00000 0.00036 0.00000 2.04043 R3 2.04970 0.00006 0.00000 -0.00037 0.00000 2.04970 R4 2.80968 0.00017 0.00000 -0.00274 0.00000 2.80968 R5 2.78498 0.00024 0.00000 0.00024 0.00000 2.78498 R6 2.53836 0.00001 0.00000 0.00099 0.00000 2.53836 R7 2.78473 0.00036 0.00000 -0.00121 0.00000 2.78473 R8 9.02738 0.00003 0.00000 0.12505 0.00001 9.02739 R9 2.03991 0.00002 0.00000 0.00072 0.00000 2.03991 R10 2.03814 0.00004 0.00000 0.00050 0.00000 2.03814 R11 2.05954 -0.00005 0.00000 -0.00026 0.00000 2.05954 R12 2.54594 -0.00052 0.00000 0.00025 0.00000 2.54594 R13 2.54538 -0.00016 0.00000 0.00025 0.00000 2.54538 R14 2.05921 -0.00005 0.00000 -0.00082 0.00000 2.05921 R15 2.75582 0.00008 0.00000 0.00152 0.00000 2.75582 R16 2.05696 -0.00002 0.00000 -0.00021 0.00000 2.05696 R17 2.05624 -0.00002 0.00000 0.00035 0.00000 2.05624 R18 2.65519 -0.00015 0.00000 -0.00035 0.00000 2.65519 R19 2.64867 0.00122 0.00000 0.00275 0.00000 2.64867 A1 2.15653 -0.00006 0.00000 -0.00019 0.00000 2.15653 A2 2.16967 0.00006 0.00000 0.00115 0.00000 2.16967 A3 1.95698 0.00000 0.00000 -0.00098 0.00000 1.95698 A4 2.14607 0.00016 0.00000 0.00192 0.00000 2.14607 A5 2.09648 -0.00007 0.00000 0.00390 0.00000 2.09648 A6 2.04040 -0.00009 0.00000 -0.00583 0.00000 2.04040 A7 2.14654 -0.00031 0.00000 0.00203 0.00000 2.14654 A8 2.03915 -0.00008 0.00000 0.00981 0.00000 2.03915 A9 1.10244 0.00090 0.00000 0.02188 0.00000 1.10244 A10 2.09745 0.00039 0.00000 -0.01187 0.00000 2.09745 A11 1.04414 -0.00121 0.00000 -0.01980 0.00000 1.04414 A12 3.14159 0.00082 0.00000 0.03169 0.00000 3.14159 A13 2.15327 -0.00001 0.00000 0.00095 0.00000 2.15327 A14 2.15440 0.00002 0.00000 0.00119 0.00000 2.15440 A15 1.97552 -0.00001 0.00000 -0.00215 0.00000 1.97552 A16 2.03082 -0.00007 0.00000 0.00020 0.00000 2.03082 A17 2.13074 0.00012 0.00000 -0.00041 0.00000 2.13074 A18 2.12156 -0.00005 0.00000 0.00025 0.00000 2.12156 A19 2.13040 -0.00004 0.00000 -0.00677 0.00000 2.13040 A20 2.03149 -0.00002 0.00000 0.00383 0.00000 2.03149 A21 2.12125 0.00006 0.00000 0.00294 0.00000 2.12125 A22 2.10555 0.00007 0.00000 -0.00047 0.00000 2.10555 A23 2.12981 -0.00002 0.00000 0.00100 0.00000 2.12981 A24 2.04782 -0.00005 0.00000 -0.00054 0.00000 2.04782 A25 2.10416 0.00005 0.00000 0.00296 0.00000 2.10416 A26 2.13055 -0.00002 0.00000 -0.00160 0.00000 2.13055 A27 2.04846 -0.00003 0.00000 -0.00140 0.00000 2.04846 A28 2.44203 -0.00093 0.00000 -0.00159 0.00000 2.44203 A29 2.22200 0.00083 0.00000 0.00722 0.00000 2.22200 D1 3.13404 0.00015 0.00000 0.00836 0.00000 3.13404 D2 0.01645 -0.00004 0.00000 0.00883 0.00000 0.01646 D3 -0.01090 0.00002 0.00000 -0.00421 0.00000 -0.01090 D4 -3.12849 -0.00017 0.00000 -0.00374 0.00000 -3.12849 D5 0.20990 0.00004 0.00000 -0.00115 0.00000 0.20990 D6 -2.92253 -0.00040 0.00000 0.00412 0.00000 -2.92253 D7 0.21906 -0.00038 0.00000 0.00486 0.00000 0.21906 D8 -2.95497 0.00022 0.00000 -0.00148 0.00000 -2.95497 D9 0.19578 -0.00021 0.00000 0.00379 0.00000 0.19578 D10 -2.94581 -0.00019 0.00000 0.00453 0.00000 -2.94581 D11 -0.14017 0.00012 0.00000 0.00153 0.00000 -0.14017 D12 2.98928 0.00015 0.00000 0.00462 0.00000 2.98928 D13 3.02400 -0.00007 0.00000 0.00187 0.00000 3.02400 D14 -0.12973 -0.00003 0.00000 0.00497 0.00000 -0.12973 D15 0.01316 -0.00025 0.00000 -0.01104 0.00000 0.01316 D16 -3.12894 -0.00030 0.00000 -0.01578 0.00000 -3.12894 D17 -3.13789 0.00020 0.00000 -0.01636 0.00000 -3.13789 D18 0.00319 0.00015 0.00000 -0.02111 0.00000 0.00319 D19 0.00370 0.00017 0.00000 -0.01745 0.00000 0.00370 D20 -3.13840 0.00012 0.00000 -0.02220 0.00000 -3.13840 D21 -0.14653 0.00031 0.00000 -0.00771 0.00000 -0.14653 D22 3.00493 0.00027 0.00000 -0.00757 0.00000 3.00493 D23 3.00395 -0.00011 0.00000 -0.00267 0.00000 3.00395 D24 -0.12778 -0.00014 0.00000 -0.00253 0.00000 -0.12778 D25 -0.16738 -0.00002 0.00000 -0.12269 -0.00029 -0.16768 D26 2.98407 -0.00005 0.00000 -0.12255 -0.00029 2.98378 D27 2.70111 -0.00038 0.00000 -0.03551 0.00000 2.70111 D28 -0.44937 0.00001 0.00000 -0.04143 0.00000 -0.44937 D29 2.72196 -0.00007 0.00000 0.07914 0.00029 2.72225 D30 -0.00030 0.00017 0.00000 -0.00849 0.00000 -0.00030 D31 -3.13713 0.00007 0.00000 0.00162 0.00000 -3.13713 D32 3.12853 0.00020 0.00000 -0.00524 0.00000 3.12853 D33 -0.00830 0.00010 0.00000 0.00487 0.00000 -0.00830 D34 0.01714 -0.00018 0.00000 0.00319 0.00000 0.01714 D35 -3.12804 -0.00012 0.00000 0.00188 0.00000 -3.12804 D36 -3.13482 -0.00014 0.00000 0.00304 0.00000 -3.13482 D37 0.00318 -0.00008 0.00000 0.00173 0.00000 0.00318 D38 0.06118 -0.00006 0.00000 0.00465 0.00000 0.06118 D39 -3.08496 0.00004 0.00000 -0.00500 0.00000 -3.08496 D40 -3.07699 -0.00012 0.00000 0.00589 0.00000 -3.07699 D41 0.06006 -0.00002 0.00000 -0.00376 0.00000 0.06006 D42 1.77979 0.00002 0.00000 -0.05190 0.00000 1.77978 Item Value Threshold Converged? Maximum Force 0.001225 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-4.520108D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.738747 0.108413 -1.432030 2 6 0 -0.490329 0.567701 -1.257242 3 6 0 -0.038903 1.893551 -1.756210 4 6 0 -0.886634 2.831747 -2.209461 5 1 0 0.149063 -1.181062 -0.108797 6 6 0 0.514018 -0.263503 -0.569985 7 6 0 1.412477 2.148437 -1.748056 8 6 0 2.283394 1.304445 -1.161990 9 6 0 1.816036 0.079516 -0.523389 10 1 0 1.746206 3.064462 -2.234822 11 1 0 3.354150 1.499484 -1.145518 12 1 0 2.558100 -0.536390 -0.019407 13 16 0 -5.776087 2.019111 -1.729409 14 8 0 -4.743915 1.067275 -1.782644 15 8 0 -6.694040 2.654146 -2.577122 16 1 0 -2.074996 -0.855289 -1.079791 17 1 0 -2.526730 0.656437 -1.937227 18 1 0 -1.957876 2.701310 -2.235663 19 1 0 -0.566374 3.791327 -2.583465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341657 0.000000 3 C 2.486218 1.486820 0.000000 4 C 2.957540 2.487908 1.343240 0.000000 5 H 2.641499 2.187674 3.493214 4.646299 0.000000 6 C 2.440572 1.473749 2.523041 3.772304 1.089862 7 C 3.767199 2.521963 1.473614 2.442482 3.920325 8 C 4.204882 2.871482 2.468443 3.671366 3.441268 9 C 3.669189 2.469046 2.872520 4.209755 2.130667 10 H 4.639785 3.491643 2.187857 2.643227 5.009523 11 H 5.287227 3.957363 3.470021 4.570684 4.304962 12 H 4.568826 3.470472 3.957971 5.292153 2.495406 13 S 4.476530 5.501706 5.738621 4.979717 6.926391 14 O 3.173859 4.314929 4.777088 4.263115 5.638973 15 O 5.687435 6.676928 6.748573 5.821742 8.223716 16 H 1.079749 2.137184 3.487024 4.035169 2.448549 17 H 1.084653 2.148763 2.784331 2.737882 3.725510 18 H 2.723409 2.768265 2.136541 1.079472 4.902608 19 H 4.032879 3.486605 2.136382 1.078535 5.600043 6 7 8 9 10 6 C 0.000000 7 C 2.830643 0.000000 8 C 2.437134 1.346957 0.000000 9 C 1.347251 2.437848 1.458316 0.000000 10 H 3.919863 1.089687 2.130071 3.441480 0.000000 11 H 3.392007 2.134078 1.088499 2.183838 2.494238 12 H 2.134450 3.392489 2.183949 1.088117 4.305041 13 S 6.791172 7.189752 8.110978 7.928232 7.611380 14 O 5.557640 6.250702 7.058650 6.752359 6.805505 15 O 8.031026 8.164478 9.187960 9.125127 8.457144 16 H 2.704275 4.650959 4.864850 4.040244 5.594652 17 H 3.458582 4.216539 4.915100 4.603412 4.913770 18 H 4.204148 3.450030 4.592644 4.903886 3.721842 19 H 4.654352 2.704227 4.040588 4.867990 2.449063 11 12 13 14 15 11 H 0.000000 12 H 2.458985 0.000000 13 S 9.163634 8.883320 0.000000 14 O 8.134580 7.681157 1.405065 0.000000 15 O 10.215129 10.115509 1.401615 2.636730 0.000000 16 H 5.918184 4.763580 4.730989 3.363537 5.991136 17 H 5.993520 5.563845 3.529645 2.260219 4.665488 18 H 5.554316 5.982352 3.911576 3.261489 4.748691 19 H 4.763480 5.921644 5.568777 5.051101 6.232296 16 17 18 19 16 H 0.000000 17 H 1.795711 0.000000 18 H 3.741544 2.143400 0.000000 19 H 5.111557 3.753419 1.801494 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 0.355198 -1.190362 -0.407563 2 6 0 1.532588 -0.610692 -0.128675 3 6 0 1.715050 0.863809 -0.072210 4 6 0 0.686850 1.728093 -0.061635 5 1 0 2.563785 -2.515415 0.178862 6 6 0 2.727289 -1.440133 0.109341 7 6 0 3.101593 1.361734 -0.038911 8 6 0 4.154823 0.535157 0.108638 9 6 0 3.958852 -0.905531 0.221320 10 1 0 3.231536 2.439741 -0.130746 11 1 0 5.177988 0.904751 0.145581 12 1 0 4.841356 -1.518485 0.392994 13 16 0 -3.928386 -0.105046 0.308199 14 8 0 -2.779774 -0.750339 -0.180159 15 8 0 -5.028754 0.625900 -0.160236 16 1 0 0.213312 -2.259573 -0.457704 17 1 0 -0.562326 -0.646761 -0.605351 18 1 0 -0.347677 1.420478 -0.081317 19 1 0 0.810981 2.799057 -0.032183 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7876249 0.2859273 0.2614656 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 304.5965288921 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.140330351256E-01 A.U. after 5 cycles NFock= 4 Conv=0.31D-08 -V/T= 0.9996 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 -0.001022440 -0.000156410 0.000148655 2 6 0.001050090 0.000241210 0.000110530 3 6 0.000340573 -0.000653280 -0.001783794 4 6 -0.000588224 -0.000331628 0.000517479 5 1 -0.000014260 0.000110986 0.000098222 6 6 0.000683988 0.000076941 0.000195745 7 6 0.000486421 0.000477801 0.000760150 8 6 -0.000137493 0.000119366 -0.000144849 9 6 -0.000490298 -0.000257208 0.000043549 10 1 -0.000068815 0.000053716 0.000156416 11 1 -0.000013011 -0.000032473 -0.000020310 12 1 0.000005208 -0.000030443 -0.000083427 13 16 0.000634855 -0.000669506 0.001552273 14 8 -0.000046103 0.000654206 -0.000765827 15 8 -0.000680369 0.000367663 -0.001013097 16 1 -0.000026404 -0.000094723 0.000108326 17 1 -0.000087149 0.000048884 0.000053958 18 1 -0.000022557 0.000028011 0.000064203 19 1 -0.000004013 0.000046887 0.000001799 ------------------------------------------------------------------- Cartesian Forces: Max 0.001783794 RMS 0.000506770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001224903 RMS 0.000323545 Search for a saddle point. Step number 68 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 66 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00267 -0.00001 0.00421 0.00703 0.00977 Eigenvalues --- 0.01265 0.01775 0.01922 0.02189 0.02315 Eigenvalues --- 0.02438 0.02946 0.03119 0.03466 0.03876 Eigenvalues --- 0.06344 0.07270 0.08603 0.09611 0.09717 Eigenvalues --- 0.10464 0.10721 0.10862 0.10988 0.11236 Eigenvalues --- 0.11424 0.11708 0.13308 0.15132 0.15705 Eigenvalues --- 0.18579 0.25011 0.26200 0.26447 0.26556 Eigenvalues --- 0.27126 0.27496 0.27686 0.27997 0.28108 Eigenvalues --- 0.40574 0.41810 0.42865 0.45048 0.53627 Eigenvalues --- 0.60375 0.63186 0.66168 0.69348 0.72755 Eigenvalues --- 1.59860 Eigenvectors required to have negative eigenvalues: D42 D28 R8 D27 D29 1 0.47072 0.36811 -0.35230 0.33860 0.32631 D6 D7 D26 D9 D10 1 -0.15364 -0.15243 0.14971 -0.14770 -0.14649 RFO step: Lambda0=3.445652093D-05 Lambda=-1.13265898D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00125613 RMS(Int)= 0.01721721 Iteration 2 RMS(Cart)= 0.01679259 RMS(Int)= 0.01915597 SLEqS3 Cycle: 65 Max:0.341667E-01 RMS: 1633.69 Conv:0.933015E-02 Iteration 3 RMS(Cart)= 0.00003695 RMS(Int)= 0.57290615 Iteration 4 RMS(Cart)= 0.02903225 RMS(Int)= 0.56465311 Iteration 5 RMS(Cart)= 0.00655543 RMS(Int)= 0.56249131 Iteration 6 RMS(Cart)= 0.00157435 RMS(Int)= 0.55106803 Iteration 7 RMS(Cart)= 0.01625033 RMS(Int)= 0.52287077 Iteration 8 RMS(Cart)= 0.00860066 RMS(Int)= 0.49700907 Iteration 9 RMS(Cart)= 0.00384724 RMS(Int)= 0.47792765 Iteration 10 RMS(Cart)= 0.00160960 RMS(Int)= 0.46713958 Iteration 11 RMS(Cart)= 0.00075019 RMS(Int)= 0.46134560 Iteration 12 RMS(Cart)= 0.00048088 RMS(Int)= 0.45727438 Iteration 13 RMS(Cart)= 0.00037641 RMS(Int)= 0.45382618 Iteration 14 RMS(Cart)= 0.00032059 RMS(Int)= 0.45066232 Iteration 15 RMS(Cart)= 0.00028392 RMS(Int)= 0.44765009 Iteration 16 RMS(Cart)= 0.00025671 RMS(Int)= 0.44472014 Iteration 17 RMS(Cart)= 0.00023491 RMS(Int)= 0.44183203 Iteration 18 RMS(Cart)= 0.00021658 RMS(Int)= 0.43895561 Iteration 19 RMS(Cart)= 0.00020067 RMS(Int)= 0.43606240 Iteration 20 RMS(Cart)= 0.00018657 RMS(Int)= 0.43311795 Iteration 21 RMS(Cart)= 0.00017359 RMS(Int)= 0.43007047 Iteration 22 RMS(Cart)= 0.00016202 RMS(Int)= 0.42681883 Iteration 23 RMS(Cart)= 0.00015139 RMS(Int)= 0.42309377 Iteration 24 RMS(Cart)= 0.00014153 RMS(Int)= 0.41749577 Iteration 25 RMS(Cart)= 0.00013202 RMS(Int)= 0.15086606 Iteration 26 RMS(Cart)= 0.00029926 RMS(Int)= 0.42271808 Iteration 27 RMS(Cart)= 0.00012980 RMS(Int)= 0.41812619 Iteration 28 RMS(Cart)= 0.00012197 RMS(Int)= 0.35825864 Iteration 29 RMS(Cart)= 0.00000131 RMS(Int)= 0.33650746 Iteration 30 RMS(Cart)= 0.00003682 RMS(Int)= 0.33361311 Iteration 31 RMS(Cart)= 0.00066698 RMS(Int)= 0.31433377 Iteration 32 RMS(Cart)= 0.00003473 RMS(Int)= 0.27845649 Iteration 33 RMS(Cart)= 0.00001089 RMS(Int)= 0.27321201 Iteration 34 RMS(Cart)= 0.00577286 RMS(Int)= 0.23639379 New curvilinear step failed, DQL= 6.77D-02 SP=-7.95D-01. ITry= 1 IFail=1 DXMaxC= 1.13D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00113051 RMS(Int)= 0.01546323 Iteration 2 RMS(Cart)= 0.01637488 RMS(Int)= 0.01814553 SLEqS3 Cycle: 66 Max:0.316734E-01 RMS: 4175.79 Conv:0.237821E-01 Iteration 3 RMS(Cart)= 0.00003524 RMS(Int)= 0.57302162 Iteration 4 RMS(Cart)= 0.02836315 RMS(Int)= 0.56478610 Iteration 5 RMS(Cart)= 0.00674901 RMS(Int)= 0.56259764 Iteration 6 RMS(Cart)= 0.00166461 RMS(Int)= 0.55143529 Iteration 7 RMS(Cart)= 0.01615659 RMS(Int)= 0.52334882 Iteration 8 RMS(Cart)= 0.00881343 RMS(Int)= 0.49692782 Iteration 9 RMS(Cart)= 0.00399174 RMS(Int)= 0.47682424 Iteration 10 RMS(Cart)= 0.00164827 RMS(Int)= 0.46530637 Iteration 11 RMS(Cart)= 0.00074903 RMS(Int)= 0.45921186 Iteration 12 RMS(Cart)= 0.00046602 RMS(Int)= 0.45504647 Iteration 13 RMS(Cart)= 0.00036031 RMS(Int)= 0.45155892 Iteration 14 RMS(Cart)= 0.00030664 RMS(Int)= 0.44836886 Iteration 15 RMS(Cart)= 0.00026779 RMS(Int)= 0.44535410 Iteration 16 RMS(Cart)= 0.00024353 RMS(Int)= 0.44241805 Iteration 17 RMS(Cart)= 0.00022247 RMS(Int)= 0.43952773 Iteration 18 RMS(Cart)= 0.00020497 RMS(Int)= 0.43665177 Iteration 19 RMS(Cart)= 0.00018982 RMS(Int)= 0.43376176 Iteration 20 RMS(Cart)= 0.00017638 RMS(Int)= 0.43082406 Iteration 21 RMS(Cart)= 0.00016409 RMS(Int)= 0.42779009 Iteration 22 RMS(Cart)= 0.00015303 RMS(Int)= 0.42456100 Iteration 23 RMS(Cart)= 0.00014296 RMS(Int)= 0.42090355 Iteration 24 RMS(Cart)= 0.00013354 RMS(Int)= 0.41568039 Iteration 25 RMS(Cart)= 0.00012455 RMS(Int)= 0.14912786 Iteration 26 RMS(Cart)= 0.00027723 RMS(Int)= 0.42447564 Iteration 27 RMS(Cart)= 0.00012224 RMS(Int)= 0.42040936 Iteration 28 RMS(Cart)= 0.00011648 RMS(Int)= 0.41155817 Iteration 29 RMS(Cart)= 0.00010779 RMS(Int)= 0.16097233 Iteration 30 RMS(Cart)= 0.00025583 RMS(Int)= 0.41235263 Iteration 31 RMS(Cart)= 0.00010772 RMS(Int)= 0.40404748 Iteration 32 RMS(Cart)= 0.00011066 RMS(Int)= 0.40074070 Iteration 33 RMS(Cart)= 0.00010515 RMS(Int)= 0.39711748 Iteration 34 RMS(Cart)= 0.00010242 RMS(Int)= 0.39364017 Iteration 35 RMS(Cart)= 0.00015516 RMS(Int)= 0.38917864 New curvilinear step failed, DQL= 5.21D+00 SP=-9.98D-01. ITry= 2 IFail=1 DXMaxC= 1.03D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00100490 RMS(Int)= 0.01371927 Iteration 2 RMS(Cart)= 0.00906144 RMS(Int)= 0.01295942 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.57237731 New curvilinear step failed, DQL= 8.84D-03 SP=-3.32D-01. ITry= 3 IFail=1 DXMaxC= 4.45D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00087929 RMS(Int)= 0.01198455 Iteration 2 RMS(Cart)= 0.01159199 RMS(Int)= 0.01332193 SLEqS3 Cycle: 64 Max:0.225866E-01 RMS: 511.336 Conv:0.289250E-02 Iteration 3 RMS(Cart)= 0.00000603 RMS(Int)= 0.57305552 Iteration 4 RMS(Cart)= 0.00895679 RMS(Int)= 0.57130605 Iteration 5 RMS(Cart)= 0.02059825 RMS(Int)= 0.56644069 Iteration 6 RMS(Cart)= 0.00448104 RMS(Int)= 0.56107951 Iteration 7 RMS(Cart)= 0.01781191 RMS(Int)= 0.52989887 Iteration 8 RMS(Cart)= 0.00917046 RMS(Int)= 0.49949443 Iteration 9 RMS(Cart)= 0.00360136 RMS(Int)= 0.47604557 Iteration 10 RMS(Cart)= 0.00135217 RMS(Int)= 0.46277024 Iteration 11 RMS(Cart)= 0.00055449 RMS(Int)= 0.45629926 Iteration 12 RMS(Cart)= 0.00032892 RMS(Int)= 0.45207609 Iteration 13 RMS(Cart)= 0.00025128 RMS(Int)= 0.44858218 Iteration 14 RMS(Cart)= 0.00021263 RMS(Int)= 0.44540192 Iteration 15 RMS(Cart)= 0.00018762 RMS(Int)= 0.44238302 Iteration 16 RMS(Cart)= 0.00016940 RMS(Int)= 0.43945169 Iteration 17 RMS(Cart)= 0.00015493 RMS(Int)= 0.43656476 Iteration 18 RMS(Cart)= 0.00014285 RMS(Int)= 0.43369070 Iteration 19 RMS(Cart)= 0.00013240 RMS(Int)= 0.43080034 Iteration 20 RMS(Cart)= 0.00012313 RMS(Int)= 0.42785851 Iteration 21 RMS(Cart)= 0.00011467 RMS(Int)= 0.42480848 Iteration 22 RMS(Cart)= 0.00010716 RMS(Int)= 0.42155748 Iteration 23 RMS(Cart)= 0.00010026 RMS(Int)= 0.41782761 Iteration 24 RMS(Cart)= 0.00009388 RMS(Int)= 0.41217591 Iteration 25 RMS(Cart)= 0.00008800 RMS(Int)= 0.15649534 Iteration 26 RMS(Cart)= 0.00021074 RMS(Int)= 0.41702236 Iteration 27 RMS(Cart)= 0.00008678 RMS(Int)= 0.41254940 Iteration 28 RMS(Cart)= 0.00008197 RMS(Int)= 0.38488911 Iteration 29 RMS(Cart)= 0.00000076 RMS(Int)= 0.38172277 ITry= 4 IFail=0 DXMaxC= 8.04D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53536 0.00109 0.00000 0.00177 0.00124 2.53660 R2 2.04043 0.00013 0.00000 0.00036 0.00025 2.04068 R3 2.04970 0.00006 0.00000 -0.00038 -0.00026 2.04944 R4 2.80968 0.00017 0.00000 -0.00275 -0.00004 2.80964 R5 2.78498 0.00024 0.00000 0.00023 -0.00002 2.78496 R6 2.53836 0.00001 0.00000 0.00099 0.00070 2.53905 R7 2.78473 0.00036 0.00000 -0.00120 0.00095 2.78568 R8 9.02739 0.00003 0.00000 0.12551 0.08785 9.11524 R9 2.03991 0.00002 0.00000 0.00073 0.00051 2.04042 R10 2.03814 0.00004 0.00000 0.00050 0.00035 2.03849 R11 2.05954 -0.00005 0.00000 -0.00026 -0.00018 2.05936 R12 2.54594 -0.00052 0.00000 0.00025 -0.00172 2.54422 R13 2.54538 -0.00016 0.00000 0.00025 0.00024 2.54562 R14 2.05921 -0.00005 0.00000 -0.00083 -0.00057 2.05864 R15 2.75582 0.00008 0.00000 0.00152 -0.00074 2.75508 R16 2.05696 -0.00002 0.00000 -0.00022 -0.00014 2.05683 R17 2.05624 -0.00002 0.00000 0.00034 0.00026 2.05650 R18 2.65519 -0.00015 0.00000 -0.00036 -0.00020 2.65499 R19 2.64867 0.00122 0.00000 0.00277 0.00200 2.65067 A1 2.15653 -0.00006 0.00000 -0.00020 -0.00015 2.15637 A2 2.16967 0.00006 0.00000 0.00115 0.00080 2.17047 A3 1.95698 0.00000 0.00000 -0.00098 -0.00069 1.95629 A4 2.14607 0.00016 0.00000 0.00192 -0.00083 2.14524 A5 2.09648 -0.00007 0.00000 0.00393 0.00052 2.09700 A6 2.04040 -0.00009 0.00000 -0.00585 0.00030 2.04069 A7 2.14654 -0.00030 0.00000 0.00208 -0.00097 2.14557 A8 2.03915 -0.00007 0.00000 0.00980 -0.00059 2.03856 A9 1.10244 0.00091 0.00000 0.02183 0.00059 1.10303 A10 2.09745 0.00038 0.00000 -0.01192 0.00152 2.09897 A11 1.04414 -0.00121 0.00000 -0.01970 -0.00153 1.04262 A12 3.14159 0.00082 0.00000 0.03102 -0.00001 3.14158 A13 2.15327 -0.00001 0.00000 0.00095 0.00066 2.15393 A14 2.15440 0.00002 0.00000 0.00120 0.00084 2.15523 A15 1.97552 -0.00001 0.00000 -0.00215 -0.00151 1.97401 A16 2.03082 -0.00007 0.00000 0.00020 0.00009 2.03091 A17 2.13074 0.00012 0.00000 -0.00042 -0.00020 2.13054 A18 2.12156 -0.00005 0.00000 0.00026 0.00012 2.12168 A19 2.13040 -0.00004 0.00000 -0.00680 -0.00068 2.12972 A20 2.03149 -0.00002 0.00000 0.00383 0.00072 2.03221 A21 2.12125 0.00006 0.00000 0.00296 -0.00002 2.12123 A22 2.10555 0.00007 0.00000 -0.00047 0.00015 2.10570 A23 2.12981 -0.00002 0.00000 0.00101 0.00047 2.13029 A24 2.04782 -0.00005 0.00000 -0.00054 -0.00062 2.04719 A25 2.10416 0.00005 0.00000 0.00296 0.00051 2.10467 A26 2.13055 -0.00002 0.00000 -0.00160 -0.00035 2.13020 A27 2.04846 -0.00003 0.00000 -0.00140 -0.00022 2.04825 A28 2.44203 -0.00093 0.00000 -0.00150 -0.00106 2.44098 A29 2.22200 0.00083 0.00000 0.00737 0.00514 2.22713 D1 3.13404 0.00015 0.00000 0.00830 0.00573 3.13977 D2 0.01646 -0.00004 0.00000 0.00879 0.00624 0.02269 D3 -0.01090 0.00002 0.00000 -0.00433 -0.00311 -0.01401 D4 -3.12849 -0.00017 0.00000 -0.00384 -0.00260 -3.13109 D5 0.20990 0.00004 0.00000 -0.00071 -0.00118 0.20872 D6 -2.92253 -0.00040 0.00000 0.00460 0.00286 -2.91967 D7 0.21906 -0.00038 0.00000 0.00535 0.00287 0.22193 D8 -2.95497 0.00022 0.00000 -0.00106 -0.00167 -2.95664 D9 0.19578 -0.00021 0.00000 0.00424 0.00237 0.19815 D10 -2.94581 -0.00019 0.00000 0.00499 0.00238 -2.94344 D11 -0.14017 0.00012 0.00000 0.00125 0.00040 -0.13978 D12 2.98928 0.00015 0.00000 0.00437 0.00178 2.99107 D13 3.02400 -0.00007 0.00000 0.00162 0.00089 3.02489 D14 -0.12973 -0.00003 0.00000 0.00474 0.00228 -0.12745 D15 0.01316 -0.00025 0.00000 -0.01102 -0.00768 0.00547 D16 -3.12894 -0.00030 0.00000 -0.01578 -0.01102 -3.13996 D17 -3.13789 0.00020 0.00000 -0.01638 -0.01187 3.13343 D18 0.00319 0.00015 0.00000 -0.02115 -0.01520 -0.01201 D19 0.00370 0.00017 0.00000 -0.01748 -0.01187 -0.00817 D20 -3.13840 0.00012 0.00000 -0.02225 -0.01521 3.12958 D21 -0.14653 0.00031 0.00000 -0.00811 -0.00379 -0.15032 D22 3.00493 0.00027 0.00000 -0.00800 -0.00601 2.99892 D23 3.00395 -0.00011 0.00000 -0.00304 0.00015 3.00410 D24 -0.12778 -0.00014 0.00000 -0.00292 -0.00207 -0.12985 D25 -0.16768 -0.00002 0.00000 -0.12632 2.00499 1.83732 D26 2.98378 -0.00005 0.00000 -0.12621 2.00277 -1.29663 D27 2.70111 -0.00038 0.00000 -0.03611 -0.02152 2.67959 D28 -0.44937 0.00001 0.00000 -0.04208 -0.02546 -0.47483 D29 2.72225 -0.00007 0.00000 0.08176 -2.03030 0.69195 D30 -0.00030 0.00017 0.00000 -0.00858 -0.00569 -0.00599 D31 -3.13713 0.00007 0.00000 0.00157 0.00176 -3.13537 D32 3.12853 0.00020 0.00000 -0.00530 -0.00423 3.12430 D33 -0.00830 0.00010 0.00000 0.00484 0.00322 -0.00508 D34 0.01714 -0.00018 0.00000 0.00328 0.00071 0.01785 D35 -3.12804 -0.00012 0.00000 0.00190 0.00028 -3.12776 D36 -3.13482 -0.00014 0.00000 0.00316 0.00305 -3.13177 D37 0.00318 -0.00008 0.00000 0.00178 0.00262 0.00580 D38 0.06118 -0.00006 0.00000 0.00481 0.00422 0.06540 D39 -3.08496 0.00004 0.00000 -0.00487 -0.00289 -3.08786 D40 -3.07699 -0.00012 0.00000 0.00612 0.00463 -3.07236 D41 0.06006 -0.00002 0.00000 -0.00356 -0.00249 0.05757 D42 1.77978 0.00002 0.00000 -0.05274 -0.03692 1.74286 Item Value Threshold Converged? Maximum Force 0.001225 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.080372 0.001800 NO RMS Displacement 0.016827 0.001200 NO Predicted change in Energy= 1.770870D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.731012 0.107410 -1.440378 2 6 0 -0.482981 0.567520 -1.260054 3 6 0 -0.030928 1.893454 -1.758161 4 6 0 -0.878903 2.829305 -2.216863 5 1 0 0.153386 -1.180506 -0.108859 6 6 0 0.519232 -0.262588 -0.568396 7 6 0 1.421030 2.147856 -1.747218 8 6 0 2.289475 1.305004 -1.155581 9 6 0 1.819453 0.082660 -0.514875 10 1 0 1.757242 3.060471 -2.237994 11 1 0 3.360352 1.498708 -1.136212 12 1 0 2.560219 -0.533432 -0.008921 13 16 0 -5.818618 2.006395 -1.718926 14 8 0 -4.782001 1.061031 -1.793945 15 8 0 -6.719018 2.679225 -2.558014 16 1 0 -2.069813 -0.854230 -1.084561 17 1 0 -2.518107 0.655246 -1.946865 18 1 0 -1.949490 2.694240 -2.254832 19 1 0 -0.560703 3.793347 -2.581573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342312 0.000000 3 C 2.486207 1.486797 0.000000 4 C 2.955965 2.487551 1.343609 0.000000 5 H 2.642466 2.187649 3.493337 4.646276 0.000000 6 C 2.441485 1.473737 2.523239 3.772536 1.089766 7 C 3.767352 2.521914 1.474118 2.444306 3.920349 8 C 4.204718 2.870767 2.468531 3.672659 3.440386 9 C 3.669192 2.468113 2.872046 4.209744 2.129839 10 H 4.639469 3.491384 2.188542 2.646345 5.009136 11 H 5.286796 3.956469 3.470364 4.572699 4.303285 12 H 4.568852 3.469653 3.957734 5.292501 2.494300 13 S 4.515779 5.545264 5.788925 5.032486 6.957981 14 O 3.216044 4.360066 4.823578 4.305791 5.676447 15 O 5.722197 6.710600 6.781426 5.851996 8.253837 16 H 1.079882 2.137805 3.487200 4.033461 2.449707 17 H 1.084515 2.149685 2.784750 2.736133 3.726275 18 H 2.720801 2.768243 2.137480 1.079741 4.903157 19 H 4.032131 3.486891 2.137349 1.078722 5.600308 6 7 8 9 10 6 C 0.000000 7 C 2.830743 0.000000 8 C 2.436368 1.347082 0.000000 9 C 1.346342 2.437713 1.457926 0.000000 10 H 3.919559 1.089387 2.129918 3.440983 0.000000 11 H 3.390655 2.134406 1.088427 2.183030 2.494591 12 H 2.133541 3.392452 2.183570 1.088252 4.304610 13 S 6.829374 7.241086 8.157847 7.968101 7.666431 14 O 5.599733 6.297696 7.104421 6.795030 6.852492 15 O 8.062574 8.197568 9.219991 9.155438 8.490862 16 H 2.705480 4.651626 4.865257 4.040878 5.594787 17 H 3.459483 4.217173 4.915400 4.603573 4.914110 18 H 4.204936 3.452045 4.594252 4.904359 3.724818 19 H 4.655078 2.707592 4.043367 4.868837 2.455203 11 12 13 14 15 11 H 0.000000 12 H 2.457761 0.000000 13 S 9.211449 8.920748 0.000000 14 O 8.180592 7.722488 1.404961 0.000000 15 O 10.247382 10.145111 1.402672 2.637117 0.000000 16 H 5.918249 4.764148 4.758060 3.395205 6.022581 17 H 5.993736 5.563989 3.573644 2.305051 4.702940 18 H 5.556530 5.983264 3.966167 3.301956 4.779178 19 H 4.767505 5.922812 5.619878 5.089722 6.258327 16 17 18 19 16 H 0.000000 17 H 1.795287 0.000000 18 H 3.738403 2.139081 0.000000 19 H 5.110620 3.752594 1.800978 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 0.368803 -1.183982 -0.418180 2 6 0 1.547129 -0.608120 -0.132292 3 6 0 1.733034 0.865871 -0.074369 4 6 0 0.705913 1.732065 -0.070677 5 1 0 2.571590 -2.515859 0.178866 6 6 0 2.738243 -1.441022 0.111478 7 6 0 3.121458 1.359733 -0.036930 8 6 0 4.171018 0.529514 0.117308 9 6 0 3.969432 -0.909813 0.232418 10 1 0 3.256016 2.436460 -0.133447 11 1 0 5.195509 0.894840 0.157692 12 1 0 4.849555 -1.525671 0.406757 13 16 0 -3.958864 -0.117936 0.307837 14 8 0 -2.810145 -0.750122 -0.196842 15 8 0 -5.044619 0.649241 -0.139447 16 1 0 0.222570 -2.252910 -0.464585 17 1 0 -0.546704 -0.638081 -0.618203 18 1 0 -0.329274 1.426948 -0.104346 19 1 0 0.830489 2.802810 -0.030349 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7756256 0.2826953 0.2587247 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 304.1275068692 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001268 0.000141 0.000442 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.140225799182E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9996 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 -0.000681680 0.000235519 0.000863447 2 6 0.000196505 -0.000091037 -0.000343590 3 6 0.000319873 -0.000418047 -0.002334521 4 6 -0.000222103 -0.000387436 0.000880429 5 1 -0.000089255 0.000046461 0.000125731 6 6 -0.000517476 -0.000025103 0.000317970 7 6 0.000134257 0.000359388 0.001040786 8 6 -0.000148779 0.000569730 -0.000168421 9 6 0.000605427 -0.000567594 -0.000179689 10 1 -0.000122578 0.000198629 0.000163400 11 1 0.000029216 0.000029913 -0.000089985 12 1 0.000015821 0.000062776 0.000074303 13 16 -0.000059858 -0.000215571 0.000971360 14 8 0.000233607 0.000556051 -0.000745189 15 8 -0.000008385 -0.000063387 -0.000430162 16 1 0.000122413 -0.000141919 -0.000111536 17 1 0.000001070 0.000017495 -0.000082595 18 1 0.000085637 0.000031479 0.000267458 19 1 0.000106289 -0.000197347 -0.000219197 ------------------------------------------------------------------- Cartesian Forces: Max 0.002334521 RMS 0.000482858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000974503 RMS 0.000265289 Search for a saddle point. Step number 69 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00419 0.00000 0.00478 0.00667 0.00949 Eigenvalues --- 0.01176 0.01795 0.01917 0.02038 0.02316 Eigenvalues --- 0.02443 0.02816 0.03096 0.03686 0.03807 Eigenvalues --- 0.04372 0.06627 0.08604 0.09182 0.09703 Eigenvalues --- 0.10464 0.10722 0.10866 0.10982 0.11250 Eigenvalues --- 0.11395 0.11763 0.13479 0.15135 0.15703 Eigenvalues --- 0.18581 0.25080 0.26184 0.26447 0.26556 Eigenvalues --- 0.27159 0.27499 0.27684 0.28013 0.28108 Eigenvalues --- 0.40499 0.41767 0.42843 0.45044 0.53601 Eigenvalues --- 0.60064 0.63116 0.66072 0.69254 0.72753 Eigenvalues --- 1.59088 Eigenvectors required to have negative eigenvalues: D42 D27 R8 D28 D29 1 0.43364 0.35092 -0.31506 0.27792 0.27187 D6 D9 D25 D26 D21 1 -0.22663 -0.20852 0.17744 0.17179 0.16392 RFO step: Lambda0=6.081083526D-05 Lambda=-4.82413219D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02259241 RMS(Int)= 0.02998814 Iteration 2 RMS(Cart)= 0.00036082 RMS(Int)= 0.02335761 Iteration 3 RMS(Cart)= 0.00025900 RMS(Int)= 0.54956633 Iteration 4 RMS(Cart)= 0.00353987 RMS(Int)= 0.54779596 Iteration 5 RMS(Cart)= 0.00065624 RMS(Int)= 0.51355923 Iteration 6 RMS(Cart)= 0.00067441 RMS(Int)= 0.47717433 Iteration 7 RMS(Cart)= 0.00063061 RMS(Int)= 0.44070935 Iteration 8 RMS(Cart)= 0.00062790 RMS(Int)= 0.40497141 Iteration 9 RMS(Cart)= 0.00073610 RMS(Int)= 0.37345200 Iteration 10 RMS(Cart)= 0.00055501 RMS(Int)= 0.35775094 Iteration 11 RMS(Cart)= 0.00021046 RMS(Int)= 0.35319371 Iteration 12 RMS(Cart)= 0.00016376 RMS(Int)= 0.34975179 Iteration 13 RMS(Cart)= 0.00014881 RMS(Int)= 0.34664700 Iteration 14 RMS(Cart)= 0.00014185 RMS(Int)= 0.34368878 Iteration 15 RMS(Cart)= 0.00013805 RMS(Int)= 0.34079784 Iteration 16 RMS(Cart)= 0.00013585 RMS(Int)= 0.33792833 Iteration 17 RMS(Cart)= 0.00013459 RMS(Int)= 0.33504391 Iteration 18 RMS(Cart)= 0.00013403 RMS(Int)= 0.33210445 Iteration 19 RMS(Cart)= 0.00013484 RMS(Int)= 0.32904551 Iteration 20 RMS(Cart)= 0.00013441 RMS(Int)= 0.32575543 Iteration 21 RMS(Cart)= 0.00013535 RMS(Int)= 0.32188906 Iteration 22 RMS(Cart)= 0.00012699 RMS(Int)= 0.31594577 Iteration 23 RMS(Cart)= 0.00007253 RMS(Int)= 0.31239994 Iteration 24 RMS(Cart)= 0.00001920 RMS(Int)= 0.30866284 Iteration 25 RMS(Cart)= 0.00017807 RMS(Int)= 0.30544387 Iteration 26 RMS(Cart)= 0.00006666 RMS(Int)= 0.30254758 Iteration 27 RMS(Cart)= 0.00001123 RMS(Int)= 0.29727797 New curvilinear step failed, DQL= 5.44D+00 SP=-3.36D-01. ITry= 1 IFail=1 DXMaxC= 9.39D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02033508 RMS(Int)= 0.02693964 Iteration 2 RMS(Cart)= 0.00029063 RMS(Int)= 0.02294092 Iteration 3 RMS(Cart)= 0.00023227 RMS(Int)= 0.54943094 Iteration 4 RMS(Cart)= 0.00293865 RMS(Int)= 0.54798654 Iteration 5 RMS(Cart)= 0.00068357 RMS(Int)= 0.51706573 Iteration 6 RMS(Cart)= 0.00060629 RMS(Int)= 0.48102483 Iteration 7 RMS(Cart)= 0.00056978 RMS(Int)= 0.44456940 Iteration 8 RMS(Cart)= 0.00056440 RMS(Int)= 0.40881414 Iteration 9 RMS(Cart)= 0.00064923 RMS(Int)= 0.37705828 Iteration 10 RMS(Cart)= 0.00050440 RMS(Int)= 0.36021139 Iteration 11 RMS(Cart)= 0.00019026 RMS(Int)= 0.35542510 Iteration 12 RMS(Cart)= 0.00014389 RMS(Int)= 0.35191924 Iteration 13 RMS(Cart)= 0.00012960 RMS(Int)= 0.34878940 Iteration 14 RMS(Cart)= 0.00012308 RMS(Int)= 0.34581880 Iteration 15 RMS(Cart)= 0.00011953 RMS(Int)= 0.34292216 Iteration 16 RMS(Cart)= 0.00011743 RMS(Int)= 0.34005180 Iteration 17 RMS(Cart)= 0.00011636 RMS(Int)= 0.33717109 Iteration 18 RMS(Cart)= 0.00011658 RMS(Int)= 0.33423839 Iteration 19 RMS(Cart)= 0.00011599 RMS(Int)= 0.33120064 Iteration 20 RMS(Cart)= 0.00011625 RMS(Int)= 0.32794864 Iteration 21 RMS(Cart)= 0.00011629 RMS(Int)= 0.32420263 Iteration 22 RMS(Cart)= 0.00012061 RMS(Int)= 0.31794749 Iteration 23 RMS(Cart)= 0.00005866 RMS(Int)= 0.31447471 Iteration 24 RMS(Cart)= 0.00001965 RMS(Int)= 0.31072743 Iteration 25 RMS(Cart)= 0.00021764 RMS(Int)= 0.30695563 Iteration 26 RMS(Cart)= 0.00013860 RMS(Int)= 0.30342234 Iteration 27 RMS(Cart)= 0.00032245 RMS(Int)= 0.29931748 Iteration 28 RMS(Cart)= 0.00033141 RMS(Int)= 0.29431301 New curvilinear step failed, DQL= 5.22D+00 SP=-9.96D-01. ITry= 2 IFail=1 DXMaxC= 8.55D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01803690 RMS(Int)= 0.02390513 Iteration 2 RMS(Cart)= 0.00022616 RMS(Int)= 0.02130073 Iteration 3 RMS(Cart)= 0.00019316 RMS(Int)= 0.55019573 Iteration 4 RMS(Cart)= 0.00288249 RMS(Int)= 0.54939881 Iteration 5 RMS(Cart)= 0.00051843 RMS(Int)= 0.51526987 Iteration 6 RMS(Cart)= 0.00053917 RMS(Int)= 0.47895050 Iteration 7 RMS(Cart)= 0.00049889 RMS(Int)= 0.44252349 Iteration 8 RMS(Cart)= 0.00050815 RMS(Int)= 0.40694122 Iteration 9 RMS(Cart)= 0.00059980 RMS(Int)= 0.37673434 Iteration 10 RMS(Cart)= 0.00039551 RMS(Int)= 0.36360066 Iteration 11 RMS(Cart)= 0.00016206 RMS(Int)= 0.35924881 Iteration 12 RMS(Cart)= 0.00012949 RMS(Int)= 0.35586329 Iteration 13 RMS(Cart)= 0.00011866 RMS(Int)= 0.35278206 Iteration 14 RMS(Cart)= 0.00011347 RMS(Int)= 0.34983471 Iteration 15 RMS(Cart)= 0.00011059 RMS(Int)= 0.34694813 Iteration 16 RMS(Cart)= 0.00010890 RMS(Int)= 0.34407852 Iteration 17 RMS(Cart)= 0.00010794 RMS(Int)= 0.34118977 Iteration 18 RMS(Cart)= 0.00010760 RMS(Int)= 0.33824019 Iteration 19 RMS(Cart)= 0.00010917 RMS(Int)= 0.33515475 Iteration 20 RMS(Cart)= 0.00010758 RMS(Int)= 0.33182309 Iteration 21 RMS(Cart)= 0.00010866 RMS(Int)= 0.32782747 Iteration 22 RMS(Cart)= 0.00009105 RMS(Int)= 0.32216334 Iteration 23 RMS(Cart)= 0.00008007 RMS(Int)= 0.31854202 Iteration 24 RMS(Cart)= 0.00017363 RMS(Int)= 0.31450490 Iteration 25 RMS(Cart)= 0.00017465 RMS(Int)= 0.31064083 Iteration 26 RMS(Cart)= 0.00027943 RMS(Int)= 0.30640837 Iteration 27 RMS(Cart)= 0.00022075 RMS(Int)= 0.30270392 New curvilinear step failed, DQL= 5.19D+00 SP=-9.97D-01. ITry= 3 IFail=1 DXMaxC= 7.57D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01580342 RMS(Int)= 0.02085067 Iteration 2 RMS(Cart)= 0.00017249 RMS(Int)= 0.01924539 Iteration 3 RMS(Cart)= 0.00015393 RMS(Int)= 0.08234981 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.05493701 ITry= 4 IFail=0 DXMaxC= 5.95D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53660 0.00039 0.00000 0.00067 0.00049 2.53709 R2 2.04068 0.00005 0.00000 0.00011 0.00012 2.04080 R3 2.04944 0.00005 0.00000 -0.00028 -0.00019 2.04925 R4 2.80964 0.00029 0.00000 -0.00038 -0.00013 2.80951 R5 2.78496 0.00018 0.00000 -0.00024 0.00034 2.78530 R6 2.53905 -0.00068 0.00000 -0.00096 -0.00089 2.53816 R7 2.78568 -0.00001 0.00000 -0.00045 0.00050 2.78618 R8 9.11524 -0.00021 0.00000 0.04234 0.02995 9.14519 R9 2.04042 -0.00010 0.00000 -0.00017 -0.00019 2.04022 R10 2.03849 -0.00007 0.00000 -0.00005 -0.00003 2.03846 R11 2.05936 0.00004 0.00000 -0.00003 0.00001 2.05937 R12 2.54422 0.00062 0.00000 0.00110 0.00092 2.54514 R13 2.54562 -0.00027 0.00000 -0.00036 -0.00029 2.54532 R14 2.05864 0.00005 0.00000 0.00009 0.00014 2.05878 R15 2.75508 0.00042 0.00000 0.00138 0.00079 2.75587 R16 2.05683 0.00003 0.00000 0.00003 0.00010 2.05693 R17 2.05650 0.00001 0.00000 -0.00030 -0.00006 2.05643 R18 2.65499 -0.00011 0.00000 -0.00009 0.00002 2.65501 R19 2.65067 0.00023 0.00000 0.00051 0.00181 2.65248 A1 2.15637 -0.00011 0.00000 -0.00139 -0.00105 2.15532 A2 2.17047 0.00003 0.00000 -0.00027 -0.00009 2.17038 A3 1.95629 0.00008 0.00000 0.00169 0.00116 1.95745 A4 2.14524 0.00022 0.00000 0.00165 0.00146 2.14670 A5 2.09700 -0.00015 0.00000 0.00046 0.00019 2.09719 A6 2.04069 -0.00006 0.00000 -0.00209 -0.00163 2.03906 A7 2.14557 -0.00043 0.00000 0.00196 0.00227 2.14784 A8 2.03856 0.00006 0.00000 0.00114 0.00065 2.03922 A9 1.10303 0.00007 0.00000 -0.00397 -0.00066 1.10237 A10 2.09897 0.00037 0.00000 -0.00308 -0.00290 2.09608 A11 1.04262 -0.00050 0.00000 0.00582 0.00290 1.04552 A12 3.14158 -0.00034 0.00000 0.00697 0.00001 3.14159 A13 2.15393 -0.00004 0.00000 -0.00010 -0.00007 2.15386 A14 2.15523 -0.00009 0.00000 -0.00039 -0.00037 2.15486 A15 1.97401 0.00013 0.00000 0.00051 0.00045 1.97446 A16 2.03091 -0.00005 0.00000 -0.00033 -0.00028 2.03064 A17 2.13054 -0.00001 0.00000 -0.00013 0.00022 2.13076 A18 2.12168 0.00006 0.00000 0.00046 0.00006 2.12174 A19 2.12972 0.00020 0.00000 -0.00147 -0.00068 2.12904 A20 2.03221 -0.00022 0.00000 -0.00089 -0.00074 2.03147 A21 2.12123 0.00003 0.00000 0.00236 0.00143 2.12266 A22 2.10570 0.00003 0.00000 0.00001 -0.00010 2.10560 A23 2.13029 -0.00008 0.00000 -0.00034 -0.00020 2.13009 A24 2.04719 0.00005 0.00000 0.00032 0.00028 2.04748 A25 2.10467 -0.00016 0.00000 -0.00037 -0.00026 2.10442 A26 2.13020 0.00011 0.00000 0.00067 0.00052 2.13072 A27 2.04825 0.00005 0.00000 -0.00025 -0.00023 2.04802 A28 2.44098 -0.00097 0.00000 0.00238 -0.00013 2.44085 A29 2.22713 0.00076 0.00000 0.00535 0.00399 2.23113 D1 3.13977 -0.00004 0.00000 -0.00656 -0.00494 3.13484 D2 0.02269 -0.00028 0.00000 -0.00761 -0.00528 0.01741 D3 -0.01401 0.00017 0.00000 -0.00356 -0.00248 -0.01649 D4 -3.13109 -0.00006 0.00000 -0.00461 -0.00282 -3.13391 D5 0.20872 0.00004 0.00000 0.01926 0.01337 0.22210 D6 -2.91967 -0.00059 0.00000 0.01721 0.01068 -2.90899 D7 0.22193 -0.00024 0.00000 0.01007 0.01067 0.23260 D8 -2.95664 0.00027 0.00000 0.02031 0.01373 -2.94291 D9 0.19815 -0.00036 0.00000 0.01826 0.01103 0.20918 D10 -2.94344 -0.00001 0.00000 0.01112 0.01103 -2.93241 D11 -0.13978 0.00018 0.00000 -0.01366 -0.00929 -0.14906 D12 2.99107 0.00023 0.00000 -0.01406 -0.00932 2.98175 D13 3.02489 -0.00005 0.00000 -0.01470 -0.00965 3.01524 D14 -0.12745 0.00000 0.00000 -0.01510 -0.00968 -0.13713 D15 0.00547 -0.00017 0.00000 -0.00415 -0.00226 0.00321 D16 -3.13996 -0.00015 0.00000 -0.00002 0.00108 -3.13888 D17 3.13343 0.00048 0.00000 -0.00200 0.00055 3.13397 D18 -0.01201 0.00050 0.00000 0.00214 0.00389 -0.00811 D19 -0.00817 0.00012 0.00000 0.00542 0.00055 -0.00762 D20 3.12958 0.00014 0.00000 0.00956 0.00390 3.13348 D21 -0.15032 0.00046 0.00000 -0.01193 -0.00685 -0.15716 D22 2.99892 0.00041 0.00000 -0.01306 -0.00850 2.99041 D23 3.00410 -0.00015 0.00000 -0.01396 -0.00950 2.99460 D24 -0.12985 -0.00019 0.00000 -0.01510 -0.01116 -0.14101 D25 1.83732 0.00001 0.00000 -0.18372 -0.42863 1.40869 D26 -1.29663 -0.00004 0.00000 -0.18485 -0.43029 -1.72692 D27 2.67959 -0.00032 0.00000 -0.03787 -0.02418 2.65541 D28 -0.47483 -0.00006 0.00000 -0.02888 -0.02152 -0.49636 D29 0.69195 -0.00003 0.00000 0.13714 0.39760 1.08956 D30 -0.00599 0.00030 0.00000 0.00455 0.00343 -0.00256 D31 -3.13537 -0.00002 0.00000 -0.00021 -0.00022 -3.13558 D32 3.12430 0.00035 0.00000 0.00413 0.00340 3.12769 D33 -0.00508 0.00003 0.00000 -0.00063 -0.00025 -0.00533 D34 0.01785 -0.00020 0.00000 0.00096 0.00027 0.01812 D35 -3.12776 -0.00016 0.00000 -0.00251 -0.00250 -3.13026 D36 -3.13177 -0.00015 0.00000 0.00214 0.00200 -3.12977 D37 0.00580 -0.00011 0.00000 -0.00134 -0.00077 0.00503 D38 0.06540 -0.00020 0.00000 0.00301 0.00158 0.06698 D39 -3.08786 0.00011 0.00000 0.00756 0.00507 -3.08278 D40 -3.07236 -0.00023 0.00000 0.00632 0.00423 -3.06813 D41 0.05757 0.00007 0.00000 0.01087 0.00771 0.06529 D42 1.74286 0.00000 0.00000 -0.05338 -0.03733 1.70553 Item Value Threshold Converged? Maximum Force 0.000975 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.059487 0.001800 NO RMS Displacement 0.015680 0.001200 NO Predicted change in Energy= 2.986623D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.726290 0.098600 -1.457887 2 6 0 -0.482054 0.565114 -1.266210 3 6 0 -0.029132 1.891258 -1.762764 4 6 0 -0.873948 2.830278 -2.219432 5 1 0 0.148936 -1.171569 -0.095094 6 6 0 0.517066 -0.258037 -0.561504 7 6 0 1.422973 2.146291 -1.750167 8 6 0 2.289606 1.306906 -1.151340 9 6 0 1.817425 0.088052 -0.504649 10 1 0 1.759365 3.055457 -2.247343 11 1 0 3.360746 1.499513 -1.132494 12 1 0 2.556018 -0.522540 0.010982 13 16 0 -5.836124 1.992605 -1.703071 14 8 0 -4.795429 1.054158 -1.804107 15 8 0 -6.720149 2.707156 -2.526534 16 1 0 -2.061962 -0.865672 -1.106050 17 1 0 -2.511211 0.642223 -1.972014 18 1 0 -1.944700 2.697875 -2.259167 19 1 0 -0.552322 3.793450 -2.583383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342571 0.000000 3 C 2.487352 1.486729 0.000000 4 C 2.961166 2.488611 1.343137 0.000000 5 H 2.643295 2.187631 3.491955 4.644770 0.000000 6 C 2.441994 1.473916 2.522068 3.771118 1.089771 7 C 3.767801 2.522591 1.474385 2.442108 3.920540 8 C 4.204925 2.871507 2.468168 3.670089 3.441070 9 C 3.669699 2.468840 2.871268 4.207585 2.130314 10 H 4.638538 3.491188 2.188354 2.643070 5.009332 11 H 5.286433 3.957031 3.470156 4.570011 4.304254 12 H 4.569634 3.470460 3.956716 5.289688 2.495303 13 S 4.531899 5.558295 5.808183 5.058806 6.958343 14 O 3.233044 4.374209 4.839425 4.324941 5.685186 15 O 5.734563 6.714953 6.783712 5.855557 8.254741 16 H 1.079947 2.137500 3.487741 4.038693 2.450240 17 H 1.084414 2.149786 2.786501 2.743981 3.726802 18 H 2.728733 2.770192 2.136924 1.079639 4.902971 19 H 4.036937 3.487411 2.136697 1.078705 5.597746 6 7 8 9 10 6 C 0.000000 7 C 2.830968 0.000000 8 C 2.436976 1.346928 0.000000 9 C 1.346828 2.437880 1.458345 0.000000 10 H 3.919771 1.089461 2.130683 3.441780 0.000000 11 H 3.391390 2.134199 1.088482 2.183632 2.495651 12 H 2.134252 3.392359 2.183768 1.088218 4.305433 13 S 6.836050 7.260877 8.173254 7.977491 7.688780 14 O 5.611463 6.313810 7.119530 6.808215 6.867822 15 O 8.064179 8.199254 9.221039 9.156304 8.491255 16 H 2.705020 4.650976 4.863979 4.039916 5.592883 17 H 3.459836 4.217729 4.915603 4.604059 4.912975 18 H 4.204731 3.450297 4.592540 4.903376 3.721303 19 H 4.652540 2.703548 4.038589 4.864855 2.449786 11 12 13 14 15 11 H 0.000000 12 H 2.458419 0.000000 13 S 9.227737 8.927037 0.000000 14 O 8.195889 7.734617 1.404969 0.000000 15 O 10.248229 10.144812 1.403629 2.637964 0.000000 16 H 5.916127 4.763533 4.771842 3.412458 6.039999 17 H 5.993298 5.564689 3.598738 2.327131 4.720869 18 H 5.554568 5.981732 3.993724 3.321979 4.782937 19 H 4.762282 5.917793 5.651244 5.110279 6.263016 16 17 18 19 16 H 0.000000 17 H 1.795958 0.000000 18 H 3.747305 2.151533 0.000000 19 H 5.115559 3.760486 1.801144 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 0.374551 -1.182356 -0.439566 2 6 0 1.549914 -0.607334 -0.138953 3 6 0 1.738921 0.866172 -0.080473 4 6 0 0.715961 1.736547 -0.076321 5 1 0 2.566410 -2.514820 0.198635 6 6 0 2.736851 -1.441158 0.122478 7 6 0 3.128260 1.357952 -0.039260 8 6 0 4.174879 0.526306 0.125564 9 6 0 3.969027 -0.912193 0.248506 10 1 0 3.264512 2.433804 -0.143687 11 1 0 5.200198 0.889402 0.166501 12 1 0 4.846136 -1.528406 0.436068 13 16 0 -3.969883 -0.130803 0.307587 14 8 0 -2.821357 -0.748017 -0.215741 15 8 0 -5.041945 0.672219 -0.111954 16 1 0 0.229792 -2.251359 -0.490191 17 1 0 -0.537947 -0.635697 -0.650435 18 1 0 -0.320385 1.436002 -0.112077 19 1 0 0.845645 2.806687 -0.036499 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7578046 0.2818615 0.2580101 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 303.9533110081 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001001 0.000082 0.000336 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.140119609526E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9996 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 -0.000254051 0.000439935 0.000723121 2 6 0.000098003 -0.000102416 -0.000246815 3 6 0.000673443 -0.000416549 -0.001989090 4 6 -0.000790740 -0.000398109 0.000505942 5 1 -0.000033053 0.000034109 0.000062640 6 6 0.000038296 0.000012191 0.000232548 7 6 0.000056068 0.000097085 0.000914137 8 6 -0.000045119 0.000208242 -0.000313154 9 6 0.000008480 -0.000279792 -0.000062748 10 1 -0.000041529 0.000163911 0.000294075 11 1 -0.000014169 0.000031031 0.000033737 12 1 -0.000031896 0.000018692 0.000002481 13 16 -0.000626807 0.000199623 0.000482948 14 8 0.000264014 0.000580468 -0.000773379 15 8 0.000622825 -0.000539937 0.000090084 16 1 0.000032535 -0.000031233 -0.000019448 17 1 0.000013018 -0.000004451 -0.000074864 18 1 -0.000010471 0.000087456 0.000310250 19 1 0.000041154 -0.000100257 -0.000172465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001989090 RMS 0.000424096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001090904 RMS 0.000266901 Search for a saddle point. Step number 70 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 69 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00298 -0.00001 0.00447 0.00660 0.00928 Eigenvalues --- 0.01130 0.01741 0.01884 0.01955 0.02322 Eigenvalues --- 0.02414 0.02718 0.03071 0.03640 0.03746 Eigenvalues --- 0.04497 0.06604 0.08615 0.09203 0.09729 Eigenvalues --- 0.10465 0.10726 0.10874 0.10983 0.11269 Eigenvalues --- 0.11398 0.11843 0.13788 0.15140 0.15711 Eigenvalues --- 0.18582 0.25079 0.26191 0.26447 0.26556 Eigenvalues --- 0.27165 0.27502 0.27688 0.28023 0.28108 Eigenvalues --- 0.40504 0.41751 0.42848 0.45058 0.53593 Eigenvalues --- 0.59971 0.63118 0.66054 0.69293 0.72753 Eigenvalues --- 1.58730 Eigenvectors required to have negative eigenvalues: D42 D29 R8 D27 D28 1 0.42884 0.37946 -0.37730 0.33507 0.29793 D6 D9 D21 D22 D5 1 -0.20723 -0.18886 0.16127 0.15855 -0.14560 RFO step: Lambda0=1.083265903D-04 Lambda=-7.53900994D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00130186 RMS(Int)= 0.03697530 Iteration 2 RMS(Cart)= 0.00236767 RMS(Int)= 0.01153736 Iteration 3 RMS(Cart)= 0.01860417 RMS(Int)= 0.00700253 Iteration 4 RMS(Cart)= 0.00589452 RMS(Int)= 0.00623133 Iteration 5 RMS(Cart)= 0.00025677 RMS(Int)= 0.00034369 Iteration 6 RMS(Cart)= 0.00002620 RMS(Int)= 0.00034172 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00034172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53709 -0.00004 0.00000 0.00021 0.00021 2.53730 R2 2.04080 0.00001 0.00000 0.00003 0.00003 2.04084 R3 2.04925 0.00002 0.00000 -0.00030 -0.00030 2.04895 R4 2.80951 -0.00004 0.00000 -0.00125 -0.00150 2.80802 R5 2.78530 0.00009 0.00000 -0.00044 -0.00043 2.78487 R6 2.53816 -0.00003 0.00000 0.00043 0.00043 2.53859 R7 2.78618 0.00001 0.00000 -0.00126 -0.00150 2.78468 R8 9.14519 -0.00030 0.00000 0.05506 0.05506 9.20024 R9 2.04022 -0.00001 0.00000 0.00018 0.00018 2.04040 R10 2.03846 -0.00002 0.00000 -0.00002 -0.00002 2.03844 R11 2.05937 0.00001 0.00000 -0.00008 -0.00008 2.05928 R12 2.54514 -0.00003 0.00000 0.00068 0.00092 2.54606 R13 2.54532 -0.00017 0.00000 0.00007 0.00007 2.54540 R14 2.05878 -0.00001 0.00000 -0.00028 -0.00028 2.05850 R15 2.75587 0.00020 0.00000 0.00093 0.00118 2.75706 R16 2.05693 -0.00001 0.00000 -0.00012 -0.00012 2.05682 R17 2.05643 -0.00003 0.00000 -0.00014 -0.00014 2.05630 R18 2.65501 -0.00018 0.00000 -0.00016 -0.00016 2.65484 R19 2.65248 -0.00072 0.00000 -0.00117 -0.00117 2.65131 A1 2.15532 -0.00003 0.00000 -0.00029 -0.00029 2.15503 A2 2.17038 0.00000 0.00000 0.00003 0.00003 2.17041 A3 1.95745 0.00003 0.00000 0.00024 0.00024 1.95769 A4 2.14670 -0.00015 0.00000 0.00064 0.00092 2.14762 A5 2.09719 0.00005 0.00000 0.00192 0.00220 2.09939 A6 2.03906 0.00010 0.00000 -0.00253 -0.00309 2.03597 A7 2.14784 -0.00077 0.00000 0.00162 0.00193 2.14977 A8 2.03922 -0.00005 0.00000 0.00407 0.00503 2.04424 A9 1.10237 0.00005 0.00000 -0.00410 -0.00221 1.10016 A10 2.09608 0.00083 0.00000 -0.00568 -0.00695 2.08913 A11 1.04552 -0.00083 0.00000 0.00580 0.00423 1.04974 A12 3.14159 -0.00014 0.00000 -0.00745 -0.00754 3.13405 A13 2.15386 -0.00003 0.00000 0.00006 0.00006 2.15392 A14 2.15486 -0.00002 0.00000 0.00026 0.00026 2.15512 A15 1.97446 0.00005 0.00000 -0.00031 -0.00031 1.97415 A16 2.03064 0.00001 0.00000 0.00005 0.00007 2.03071 A17 2.13076 -0.00005 0.00000 -0.00036 -0.00040 2.13035 A18 2.12174 0.00005 0.00000 0.00033 0.00035 2.12209 A19 2.12904 0.00008 0.00000 -0.00311 -0.00366 2.12537 A20 2.03147 -0.00004 0.00000 0.00124 0.00152 2.03299 A21 2.12266 -0.00003 0.00000 0.00187 0.00215 2.12481 A22 2.10560 0.00002 0.00000 -0.00009 -0.00015 2.10544 A23 2.13009 -0.00002 0.00000 0.00008 0.00010 2.13019 A24 2.04748 0.00000 0.00000 0.00000 0.00003 2.04751 A25 2.10442 -0.00004 0.00000 0.00094 0.00114 2.10556 A26 2.13072 0.00001 0.00000 -0.00050 -0.00060 2.13012 A27 2.04802 0.00003 0.00000 -0.00045 -0.00055 2.04746 A28 2.44085 -0.00109 0.00000 0.00195 0.00195 2.44280 A29 2.23113 0.00071 0.00000 0.00662 0.00662 2.23775 D1 3.13484 0.00009 0.00000 -0.00016 -0.00018 3.13466 D2 0.01741 -0.00015 0.00000 -0.00156 -0.00154 0.01587 D3 -0.01649 0.00018 0.00000 -0.00290 -0.00292 -0.01941 D4 -3.13391 -0.00006 0.00000 -0.00430 -0.00428 -3.13819 D5 0.22210 0.00001 0.00000 0.00562 0.00560 0.22770 D6 -2.90899 -0.00053 0.00000 0.00478 0.00499 -2.90401 D7 0.23260 -0.00037 0.00000 0.01313 0.01284 0.24544 D8 -2.94291 0.00023 0.00000 0.00703 0.00698 -2.93593 D9 0.20918 -0.00030 0.00000 0.00619 0.00636 0.21555 D10 -2.93241 -0.00014 0.00000 0.01454 0.01421 -2.91819 D11 -0.14906 0.00019 0.00000 -0.00063 -0.00065 -0.14971 D12 2.98175 0.00023 0.00000 0.00111 0.00106 2.98281 D13 3.01524 -0.00003 0.00000 -0.00198 -0.00197 3.01327 D14 -0.13713 0.00001 0.00000 -0.00025 -0.00026 -0.13740 D15 0.00321 -0.00013 0.00000 -0.00292 -0.00294 0.00027 D16 -3.13888 -0.00019 0.00000 -0.00301 -0.00303 3.14128 D17 3.13397 0.00042 0.00000 -0.00200 -0.00224 3.13173 D18 -0.00811 0.00035 0.00000 -0.00209 -0.00233 -0.01044 D19 -0.00762 0.00025 0.00000 -0.01060 -0.01034 -0.01796 D20 3.13348 0.00018 0.00000 -0.01069 -0.01043 3.12305 D21 -0.15716 0.00040 0.00000 -0.00836 -0.00850 -0.16566 D22 2.99041 0.00041 0.00000 -0.00897 -0.00910 2.98132 D23 2.99460 -0.00010 0.00000 -0.00921 -0.00914 2.98546 D24 -0.14101 -0.00009 0.00000 -0.00983 -0.00974 -0.15075 D25 1.40869 -0.00002 0.00000 0.37728 0.37725 1.78594 D26 -1.72692 -0.00001 0.00000 0.37667 0.37665 -1.35027 D27 2.65541 -0.00037 0.00000 -0.03328 -0.03340 2.62201 D28 -0.49636 -0.00002 0.00000 -0.04051 -0.04035 -0.53671 D29 1.08956 -0.00002 0.00000 -0.42269 -0.42272 0.66684 D30 -0.00256 0.00020 0.00000 -0.00329 -0.00327 -0.00582 D31 -3.13558 -0.00001 0.00000 -0.00166 -0.00164 -3.13722 D32 3.12769 0.00024 0.00000 -0.00147 -0.00147 3.12622 D33 -0.00533 0.00003 0.00000 0.00017 0.00016 -0.00517 D34 0.01812 -0.00020 0.00000 0.00443 0.00440 0.02251 D35 -3.13026 -0.00008 0.00000 0.00178 0.00177 -3.12849 D36 -3.12977 -0.00021 0.00000 0.00507 0.00502 -3.12475 D37 0.00503 -0.00009 0.00000 0.00242 0.00240 0.00744 D38 0.06698 -0.00011 0.00000 0.00137 0.00139 0.06837 D39 -3.08278 0.00009 0.00000 -0.00019 -0.00017 -3.08295 D40 -3.06813 -0.00023 0.00000 0.00390 0.00389 -3.06425 D41 0.06529 -0.00003 0.00000 0.00234 0.00233 0.06762 D42 1.70553 -0.00001 0.00000 -0.05214 -0.05214 1.65339 Item Value Threshold Converged? Maximum Force 0.001091 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.111741 0.001800 NO RMS Displacement 0.024592 0.001200 NO Predicted change in Energy= 1.115621D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.720327 0.089730 -1.482869 2 6 0 -0.479453 0.559859 -1.277913 3 6 0 -0.023004 1.884864 -1.771906 4 6 0 -0.862517 2.825467 -2.235713 5 1 0 0.145271 -1.168353 -0.091366 6 6 0 0.514894 -0.255763 -0.558335 7 6 0 1.427020 2.146534 -1.751298 8 6 0 2.289343 1.313987 -1.136822 9 6 0 1.813230 0.097213 -0.487687 10 1 0 1.764474 3.051632 -2.254805 11 1 0 3.359764 1.509073 -1.108544 12 1 0 2.548003 -0.507257 0.040314 13 16 0 -5.864362 1.973181 -1.675176 14 8 0 -4.818477 1.045477 -1.813679 15 8 0 -6.726723 2.745938 -2.467404 16 1 0 -2.057409 -0.874564 -1.132392 17 1 0 -2.501191 0.631004 -2.005252 18 1 0 -1.933053 2.694205 -2.286199 19 1 0 -0.536665 3.788892 -2.595182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342683 0.000000 3 C 2.487358 1.485938 0.000000 4 C 2.964265 2.489397 1.343366 0.000000 5 H 2.645659 2.187440 3.489221 4.643755 0.000000 6 C 2.443428 1.473688 2.518804 3.768930 1.089726 7 C 3.769388 2.525127 1.473590 2.436717 3.922593 8 C 4.206663 2.873125 2.464992 3.664200 3.442679 9 C 3.671031 2.468784 2.866473 4.202212 2.130919 10 H 4.638167 3.492629 2.188520 2.636779 5.011045 11 H 5.287909 3.958444 3.467620 4.564106 4.305372 12 H 4.571118 3.470151 3.951767 5.283843 2.495498 13 S 4.556028 5.581447 5.842826 5.104806 6.963719 14 O 3.259052 4.398864 4.868560 4.358451 5.701421 15 O 5.752282 6.724747 6.794484 5.869320 8.257816 16 H 1.079964 2.137451 3.487438 4.041697 2.453945 17 H 1.084256 2.149770 2.787118 2.748460 3.728862 18 H 2.733840 2.772187 2.137244 1.079733 4.904699 19 H 4.040061 3.487854 2.137044 1.078696 5.595392 6 7 8 9 10 6 C 0.000000 7 C 2.833049 0.000000 8 C 2.438736 1.346966 0.000000 9 C 1.347316 2.438357 1.458972 0.000000 10 H 3.921521 1.089311 2.131850 3.442917 0.000000 11 H 3.392737 2.134242 1.088420 2.184166 2.497669 12 H 2.134283 3.392503 2.183914 1.088145 4.306644 13 S 6.849119 7.293840 8.198004 7.992172 7.726460 14 O 5.631515 6.342117 7.145022 6.829129 6.895977 15 O 8.068195 8.207047 9.225529 9.157829 8.499358 16 H 2.707249 4.653098 4.866624 4.042505 5.592998 17 H 3.460736 4.218076 4.916285 4.604582 4.910970 18 H 4.204791 3.446179 4.588540 4.900372 3.714895 19 H 4.649060 2.695467 4.029677 4.857163 2.440216 11 12 13 14 15 11 H 0.000000 12 H 2.458539 0.000000 13 S 9.253160 8.936631 0.000000 14 O 8.221665 7.753277 1.404882 0.000000 15 O 10.252490 10.143593 1.403013 2.638243 0.000000 16 H 5.918451 4.766548 4.785097 3.431356 6.057457 17 H 5.993821 5.565460 3.636111 2.361843 4.747804 18 H 5.550254 5.978451 4.043318 3.356673 4.797373 19 H 4.752876 5.909138 5.703295 5.144996 6.278607 16 17 18 19 16 H 0.000000 17 H 1.795986 0.000000 18 H 3.752712 2.158358 0.000000 19 H 5.118617 3.765586 1.801030 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 0.381616 -1.176078 -0.470238 2 6 0 1.555320 -0.606661 -0.152462 3 6 0 1.752282 0.864959 -0.092885 4 6 0 0.735967 1.743423 -0.099001 5 1 0 2.559600 -2.516227 0.207916 6 6 0 2.734910 -1.443489 0.130457 7 6 0 3.140786 1.355307 -0.037391 8 6 0 4.181034 0.520136 0.148866 9 6 0 3.966766 -0.917441 0.275598 10 1 0 3.281379 2.429648 -0.149750 11 1 0 5.207266 0.878779 0.202549 12 1 0 4.838254 -1.535961 0.480539 13 16 0 -3.988187 -0.147687 0.307345 14 8 0 -2.840509 -0.743446 -0.241837 15 8 0 -5.040203 0.702435 -0.065482 16 1 0 0.232423 -2.244451 -0.521626 17 1 0 -0.525230 -0.625173 -0.693277 18 1 0 -0.302308 1.451060 -0.147319 19 1 0 0.873217 2.812474 -0.055654 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7313592 0.2803719 0.2567749 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 303.6987461549 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001539 0.000129 0.000668 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139625959735E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9996 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 -0.000154214 0.000575490 0.000908317 2 6 0.000185508 -0.000159642 -0.000262300 3 6 -0.000148406 0.000934140 -0.002777537 4 6 -0.001418331 -0.000730038 0.000542406 5 1 0.000027854 0.000021482 0.000043824 6 6 0.000589451 0.000075574 0.000366343 7 6 0.000739039 -0.000780702 0.001452926 8 6 0.000033336 -0.000125474 -0.000295681 9 6 -0.000352733 -0.000166826 -0.000241718 10 1 0.000019399 0.000185920 0.000410500 11 1 -0.000007067 -0.000005963 0.000077967 12 1 -0.000010155 0.000015602 0.000020793 13 16 -0.000229185 -0.000172197 0.000845655 14 8 0.000312236 0.000612064 -0.000774100 15 8 0.000301440 -0.000247026 -0.000266885 16 1 0.000054010 -0.000025867 -0.000033731 17 1 0.000044882 -0.000022045 -0.000152505 18 1 -0.000019950 0.000128893 0.000368975 19 1 0.000032886 -0.000113385 -0.000233249 ------------------------------------------------------------------- Cartesian Forces: Max 0.002777537 RMS 0.000583143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001610789 RMS 0.000374552 Search for a saddle point. Step number 71 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00001 0.00040 0.00390 0.00658 0.00951 Eigenvalues --- 0.01174 0.01795 0.01903 0.01986 0.02316 Eigenvalues --- 0.02412 0.02790 0.03085 0.03672 0.03799 Eigenvalues --- 0.04354 0.06619 0.08605 0.09226 0.09697 Eigenvalues --- 0.10464 0.10722 0.10869 0.10981 0.11257 Eigenvalues --- 0.11404 0.11770 0.13453 0.15134 0.15693 Eigenvalues --- 0.18578 0.25078 0.26183 0.26447 0.26556 Eigenvalues --- 0.27159 0.27498 0.27683 0.28012 0.28107 Eigenvalues --- 0.40492 0.41767 0.42842 0.45052 0.53599 Eigenvalues --- 0.60050 0.63110 0.66068 0.69255 0.72752 Eigenvalues --- 1.59019 Eigenvectors required to have negative eigenvalues: D25 D26 D29 R8 D20 1 -0.57803 -0.57761 0.57543 -0.01748 0.00979 D19 A12 D5 D8 D6 1 0.00949 0.00882 0.00787 0.00749 0.00692 RFO step: Lambda0=1.156532597D-05 Lambda=-2.37582539D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07836416 RMS(Int)= 0.17213218 Iteration 2 RMS(Cart)= 0.01747785 RMS(Int)= 0.13761090 Iteration 3 RMS(Cart)= 0.01418455 RMS(Int)= 0.10340874 Iteration 4 RMS(Cart)= 0.01302646 RMS(Int)= 0.06893683 Iteration 5 RMS(Cart)= 0.01223490 RMS(Int)= 0.03412614 Iteration 6 RMS(Cart)= 0.01055529 RMS(Int)= 0.00882035 Iteration 7 RMS(Cart)= 0.01098349 RMS(Int)= 0.00862620 Iteration 8 RMS(Cart)= 0.00009967 RMS(Int)= 0.00862557 Iteration 9 RMS(Cart)= 0.00003885 RMS(Int)= 0.00862557 Iteration 10 RMS(Cart)= 0.00000033 RMS(Int)= 0.00862557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53730 -0.00024 0.00000 -0.00173 -0.00173 2.53558 R2 2.04084 0.00000 0.00000 -0.00014 -0.00014 2.04070 R3 2.04895 0.00003 0.00000 0.00050 0.00050 2.04945 R4 2.80802 -0.00001 0.00000 0.00067 -0.00221 2.80581 R5 2.78487 0.00033 0.00000 0.00087 0.00063 2.78550 R6 2.53859 0.00014 0.00000 -0.00080 -0.00080 2.53779 R7 2.78468 0.00079 0.00000 -0.00183 -0.00484 2.77984 R8 9.20024 -0.00041 0.00000 -0.13776 -0.13776 9.06248 R9 2.04040 -0.00001 0.00000 -0.00051 -0.00051 2.03989 R10 2.03844 -0.00001 0.00000 -0.00045 -0.00045 2.03799 R11 2.05928 -0.00001 0.00000 0.00055 0.00055 2.05983 R12 2.54606 -0.00053 0.00000 0.00103 0.00390 2.54996 R13 2.54540 -0.00005 0.00000 -0.00045 -0.00014 2.54525 R14 2.05850 -0.00003 0.00000 0.00063 0.00063 2.05913 R15 2.75706 -0.00017 0.00000 -0.00106 0.00222 2.75928 R16 2.05682 -0.00001 0.00000 0.00036 0.00036 2.05718 R17 2.05630 -0.00001 0.00000 0.00005 0.00005 2.05635 R18 2.65484 -0.00027 0.00000 -0.00022 -0.00022 2.65463 R19 2.65131 -0.00017 0.00000 -0.00227 -0.00227 2.64904 A1 2.15503 -0.00003 0.00000 0.00105 0.00105 2.15607 A2 2.17041 -0.00002 0.00000 -0.00028 -0.00028 2.17013 A3 1.95769 0.00005 0.00000 -0.00072 -0.00072 1.95696 A4 2.14762 -0.00026 0.00000 -0.00101 0.00254 2.15015 A5 2.09939 -0.00001 0.00000 -0.00205 0.00121 2.10060 A6 2.03597 0.00028 0.00000 0.00321 -0.00364 2.03233 A7 2.14977 -0.00099 0.00000 -0.00991 -0.00683 2.14294 A8 2.04424 -0.00060 0.00000 0.00591 0.01491 2.05916 A9 1.10016 0.00062 0.00000 0.02106 0.04001 1.14017 A10 2.08913 0.00159 0.00000 0.00411 -0.00816 2.08097 A11 1.04974 -0.00161 0.00000 -0.03035 -0.04654 1.00321 A12 3.13405 -0.00005 0.00000 -0.05404 -0.05162 3.08243 A13 2.15392 -0.00002 0.00000 -0.00084 -0.00084 2.15308 A14 2.15512 -0.00001 0.00000 -0.00023 -0.00023 2.15489 A15 1.97415 0.00002 0.00000 0.00107 0.00107 1.97522 A16 2.03071 -0.00001 0.00000 -0.00090 -0.00007 2.03064 A17 2.13035 0.00008 0.00000 0.00316 0.00154 2.13190 A18 2.12209 -0.00008 0.00000 -0.00222 -0.00147 2.12062 A19 2.12537 0.00024 0.00000 0.00340 -0.00371 2.12166 A20 2.03299 -0.00004 0.00000 -0.00112 0.00243 2.03542 A21 2.12481 -0.00020 0.00000 -0.00226 0.00128 2.12609 A22 2.10544 0.00004 0.00000 0.00092 0.00025 2.10569 A23 2.13019 0.00003 0.00000 -0.00128 -0.00094 2.12926 A24 2.04751 -0.00006 0.00000 0.00038 0.00071 2.04822 A25 2.10556 0.00001 0.00000 0.00020 0.00207 2.10763 A26 2.13012 -0.00001 0.00000 -0.00060 -0.00157 2.12856 A27 2.04746 0.00000 0.00000 0.00042 -0.00053 2.04693 A28 2.44280 -0.00117 0.00000 -0.01150 -0.01150 2.43131 A29 2.23775 0.00063 0.00000 -0.02902 -0.02902 2.20873 D1 3.13466 0.00007 0.00000 0.01042 0.00984 -3.13869 D2 0.01587 -0.00017 0.00000 0.00264 0.00322 0.01909 D3 -0.01941 0.00025 0.00000 0.01588 0.01530 -0.00411 D4 -3.13819 0.00001 0.00000 0.00810 0.00868 -3.12951 D5 0.22770 -0.00002 0.00000 -0.08750 -0.09007 0.13763 D6 -2.90401 -0.00055 0.00000 -0.10033 -0.08334 -2.98735 D7 0.24544 -0.00050 0.00000 -0.04714 -0.07678 0.16865 D8 -2.93593 0.00021 0.00000 -0.08004 -0.08364 -3.01957 D9 0.21555 -0.00032 0.00000 -0.09287 -0.07691 0.13864 D10 -2.91819 -0.00027 0.00000 -0.03968 -0.07035 -2.98854 D11 -0.14971 0.00017 0.00000 0.06279 0.05790 -0.09181 D12 2.98281 0.00015 0.00000 0.06831 0.05871 3.04151 D13 3.01327 -0.00005 0.00000 0.05554 0.05164 3.06491 D14 -0.13740 -0.00007 0.00000 0.06106 0.05245 -0.08495 D15 0.00027 -0.00011 0.00000 0.00514 0.00283 0.00310 D16 3.14128 -0.00019 0.00000 0.00897 0.00666 -3.13525 D17 3.13173 0.00042 0.00000 0.01830 -0.00386 3.12788 D18 -0.01044 0.00035 0.00000 0.02213 -0.00002 -0.01047 D19 -0.01796 0.00036 0.00000 -0.03685 -0.01238 -0.03034 D20 3.12305 0.00028 0.00000 -0.03302 -0.00855 3.11450 D21 -0.16566 0.00045 0.00000 0.06805 0.05484 -0.11082 D22 2.98132 0.00047 0.00000 0.06472 0.05531 3.03663 D23 2.98546 -0.00005 0.00000 0.05577 0.06132 3.04678 D24 -0.15075 -0.00002 0.00000 0.05244 0.06179 -0.08895 D25 1.78594 -0.00001 0.00000 1.02724 1.02148 2.80742 D26 -1.35027 0.00001 0.00000 1.02391 1.02196 -0.32831 D27 2.62201 -0.00043 0.00000 0.17331 0.16017 2.78218 D28 -0.53671 0.00001 0.00000 0.13395 0.14636 -0.39035 D29 0.66684 0.00001 0.00000 -0.81002 -0.80929 -0.14246 D30 -0.00582 0.00020 0.00000 0.00182 0.00056 -0.00526 D31 -3.13722 0.00001 0.00000 0.00044 0.00325 -3.13397 D32 3.12622 0.00019 0.00000 0.00763 0.00142 3.12764 D33 -0.00517 -0.00001 0.00000 0.00626 0.00410 -0.00107 D34 0.02251 -0.00022 0.00000 -0.00535 -0.00290 0.01962 D35 -3.12849 -0.00006 0.00000 -0.00291 0.00073 -3.12776 D36 -3.12475 -0.00025 0.00000 -0.00184 -0.00339 -3.12814 D37 0.00744 -0.00009 0.00000 0.00060 0.00023 0.00767 D38 0.06837 -0.00008 0.00000 -0.03191 -0.02712 0.04125 D39 -3.08295 0.00010 0.00000 -0.03061 -0.02969 -3.11264 D40 -3.06425 -0.00023 0.00000 -0.03423 -0.03057 -3.09482 D41 0.06762 -0.00005 0.00000 -0.03292 -0.03314 0.03448 D42 1.65339 -0.00002 0.00000 0.22802 0.22802 1.88140 Item Value Threshold Converged? Maximum Force 0.001611 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.477667 0.001800 NO RMS Displacement 0.116713 0.001200 NO Predicted change in Energy= 2.672049D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.738048 0.085517 -1.342092 2 6 0 -0.480084 0.538291 -1.228668 3 6 0 -0.046730 1.868079 -1.727071 4 6 0 -0.908943 2.786456 -2.192543 5 1 0 0.225751 -1.242761 -0.171945 6 6 0 0.559473 -0.299062 -0.603447 7 6 0 1.392820 2.170738 -1.723938 8 6 0 2.288574 1.330998 -1.170249 9 6 0 1.856715 0.071058 -0.571847 10 1 0 1.695331 3.109762 -2.186586 11 1 0 3.353993 1.553823 -1.152734 12 1 0 2.622703 -0.552807 -0.115582 13 16 0 -5.783281 2.148313 -1.822777 14 8 0 -4.788984 1.156704 -1.784619 15 8 0 -6.719303 2.680865 -2.720174 16 1 0 -2.059762 -0.879406 -0.979345 17 1 0 -2.549388 0.641292 -1.799290 18 1 0 -1.976096 2.630095 -2.237001 19 1 0 -0.605925 3.753164 -2.562317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341769 0.000000 3 C 2.487225 1.484768 0.000000 4 C 2.950551 2.483389 1.342942 0.000000 5 H 2.643875 2.187924 3.488551 4.648111 0.000000 6 C 2.443788 1.474021 2.515256 3.768540 1.090014 7 C 3.781043 2.533366 1.471026 2.428335 3.927176 8 C 4.218346 2.880497 2.460113 3.658902 3.446170 9 C 3.676386 2.471912 2.861281 4.201060 2.132155 10 H 4.652667 3.501785 2.188083 2.624272 5.016263 11 H 5.302892 3.967016 3.463169 4.557764 4.309144 12 H 4.574706 3.472281 3.947589 5.285543 2.494913 13 S 4.566191 5.573961 5.744189 4.929820 7.094583 14 O 3.263661 4.388410 4.795658 4.228146 5.788413 15 O 5.783411 6.763362 6.794858 5.835223 8.373893 16 H 1.079889 2.137150 3.487128 4.029240 2.451019 17 H 1.084521 2.149009 2.788102 2.728999 3.728177 18 H 2.707841 2.762324 2.136153 1.079464 4.910356 19 H 4.027690 3.482796 2.136325 1.078460 5.600432 6 7 8 9 10 6 C 0.000000 7 C 2.837231 0.000000 8 C 2.442980 1.346890 0.000000 9 C 1.349380 2.439502 1.460149 0.000000 10 H 3.926396 1.089643 2.132811 3.444873 0.000000 11 H 3.397682 2.133790 1.088611 2.185832 2.498191 12 H 2.135256 3.393688 2.184647 1.088174 4.308536 13 S 6.907021 7.176816 8.139327 8.015570 7.548932 14 O 5.667488 6.264715 7.106312 6.842132 6.783978 15 O 8.145003 8.188971 9.239386 9.218161 8.442436 16 H 2.708965 4.666703 4.881635 4.050708 5.609956 17 H 3.461115 4.229170 4.927196 4.609287 4.925543 18 H 4.204470 3.438581 4.583997 4.900189 3.702971 19 H 4.649286 2.683642 4.022794 4.856385 2.418867 11 12 13 14 15 11 H 0.000000 12 H 2.459341 0.000000 13 S 9.181076 8.992838 0.000000 14 O 8.177106 7.787247 1.404767 0.000000 15 O 10.256626 10.223189 1.401809 2.631437 0.000000 16 H 5.937963 4.772655 4.872684 3.498980 6.116971 17 H 6.008382 5.568776 3.567875 2.298186 4.732450 18 H 5.544713 5.981658 3.859838 3.207471 4.768023 19 H 4.743941 5.912016 5.470601 4.984416 6.208714 16 17 18 19 16 H 0.000000 17 H 1.795707 0.000000 18 H 3.728980 2.115559 0.000000 19 H 5.106872 3.747400 1.801245 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 0.402294 -1.271047 -0.317137 2 6 0 1.572333 -0.648391 -0.108208 3 6 0 1.709715 0.829247 -0.060816 4 6 0 0.653322 1.658372 -0.069668 5 1 0 2.697745 -2.512218 0.107685 6 6 0 2.810300 -1.428737 0.068534 7 6 0 3.066930 1.395366 -0.023469 8 6 0 4.155106 0.610607 0.095441 9 6 0 4.021232 -0.841615 0.167306 10 1 0 3.145544 2.480061 -0.091126 11 1 0 5.161837 1.022771 0.136524 12 1 0 4.933947 -1.421127 0.290753 13 16 0 -3.954324 -0.053815 0.306019 14 8 0 -2.814655 -0.759985 -0.113326 15 8 0 -5.077851 0.575837 -0.247417 16 1 0 0.295658 -2.345154 -0.350090 17 1 0 -0.543666 -0.761898 -0.465841 18 1 0 -0.369675 1.316051 -0.108844 19 1 0 0.740446 2.732933 -0.041318 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8262677 0.2816023 0.2578142 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 304.1013202122 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.012595 -0.000379 -0.004622 Ang= 1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.140400722149E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9996 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 -0.000976182 -0.000260201 0.000564261 2 6 0.003000670 -0.000493280 0.000809152 3 6 -0.001977895 0.001656841 -0.003714076 4 6 -0.002567133 0.000596308 -0.000188602 5 1 0.000141246 0.000204647 0.000047920 6 6 0.002674368 0.000686164 0.000388034 7 6 0.002126945 -0.001710971 0.002222994 8 6 0.000137869 -0.001028645 0.000433377 9 6 -0.002329117 -0.000063148 -0.000946874 10 1 0.000056992 -0.000112559 0.000369168 11 1 -0.000065961 -0.000268545 0.000031491 12 1 -0.000112653 0.000167361 0.000125698 13 16 0.000398518 -0.000303771 0.001286239 14 8 0.000995827 -0.000024143 -0.000374953 15 8 -0.001107943 0.000585283 -0.001086356 16 1 0.000161460 -0.000146255 -0.000124511 17 1 -0.000211284 0.000215306 -0.000005811 18 1 -0.000268647 0.000188569 0.000288498 19 1 -0.000077081 0.000111041 -0.000125649 ------------------------------------------------------------------- Cartesian Forces: Max 0.003714076 RMS 0.001131284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003226351 RMS 0.000821876 Search for a saddle point. Step number 72 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 71 72 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00007 0.00043 0.00534 0.00602 0.00920 Eigenvalues --- 0.01233 0.01310 0.01915 0.02001 0.02313 Eigenvalues --- 0.02372 0.02708 0.03005 0.03490 0.03754 Eigenvalues --- 0.05947 0.06605 0.08644 0.09296 0.10285 Eigenvalues --- 0.10474 0.10744 0.10916 0.10994 0.11301 Eigenvalues --- 0.11407 0.11967 0.14256 0.15169 0.15823 Eigenvalues --- 0.18582 0.24966 0.26216 0.26449 0.26556 Eigenvalues --- 0.27102 0.27498 0.27691 0.28003 0.28108 Eigenvalues --- 0.40557 0.41761 0.42907 0.45235 0.53622 Eigenvalues --- 0.60504 0.63197 0.66066 0.69345 0.72757 Eigenvalues --- 1.60419 Eigenvectors required to have negative eigenvalues: D29 D26 D25 R8 A11 1 0.59145 -0.56473 -0.56258 -0.05370 0.04335 A9 A12 D6 D9 D27 1 -0.03802 0.02979 -0.02895 -0.02639 0.02415 RFO step: Lambda0=2.349375298D-05 Lambda=-4.18891849D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00949375 RMS(Int)= 0.05771616 Iteration 2 RMS(Cart)= 0.00732085 RMS(Int)= 0.05327732 Iteration 3 RMS(Cart)= 0.00630426 RMS(Int)= 0.04939421 Iteration 4 RMS(Cart)= 0.00545722 RMS(Int)= 0.04599552 Iteration 5 RMS(Cart)= 0.00478669 RMS(Int)= 0.04298312 Iteration 6 RMS(Cart)= 0.00424471 RMS(Int)= 0.04028552 Iteration 7 RMS(Cart)= 0.00379897 RMS(Int)= 0.03784911 Iteration 8 RMS(Cart)= 0.00342696 RMS(Int)= 0.03563267 Iteration 9 RMS(Cart)= 0.00311255 RMS(Int)= 0.03360388 Iteration 10 RMS(Cart)= 0.00278830 RMS(Int)= 0.03178307 Iteration 11 RMS(Cart)= 0.00245795 RMS(Int)= 0.03018497 Iteration 12 RMS(Cart)= 0.00218800 RMS(Int)= 0.02876760 Iteration 13 RMS(Cart)= 0.00196388 RMS(Int)= 0.02749943 Iteration 14 RMS(Cart)= 0.00177527 RMS(Int)= 0.02635620 Iteration 15 RMS(Cart)= 0.00161470 RMS(Int)= 0.02531891 Iteration 16 RMS(Cart)= 0.00147661 RMS(Int)= 0.02437240 Iteration 17 RMS(Cart)= 0.00135679 RMS(Int)= 0.02350442 Iteration 18 RMS(Cart)= 0.00125202 RMS(Int)= 0.02270492 Iteration 19 RMS(Cart)= 0.00115976 RMS(Int)= 0.02196558 Iteration 20 RMS(Cart)= 0.00107800 RMS(Int)= 0.02127944 Iteration 21 RMS(Cart)= 0.00100515 RMS(Int)= 0.02064062 Iteration 22 RMS(Cart)= 0.00093989 RMS(Int)= 0.02004412 Iteration 23 RMS(Cart)= 0.00088117 RMS(Int)= 0.01948563 Iteration 24 RMS(Cart)= 0.00082809 RMS(Int)= 0.01896146 Iteration 25 RMS(Cart)= 0.00077994 RMS(Int)= 0.01846838 Iteration 26 RMS(Cart)= 0.00073610 RMS(Int)= 0.01800358 Iteration 27 RMS(Cart)= 0.00069604 RMS(Int)= 0.01756459 Iteration 28 RMS(Cart)= 0.00065933 RMS(Int)= 0.01714923 Iteration 29 RMS(Cart)= 0.00062558 RMS(Int)= 0.01675558 Iteration 30 RMS(Cart)= 0.00059449 RMS(Int)= 0.01638190 Iteration 31 RMS(Cart)= 0.00056576 RMS(Int)= 0.01602667 Iteration 32 RMS(Cart)= 0.00053916 RMS(Int)= 0.01568851 Iteration 33 RMS(Cart)= 0.00051447 RMS(Int)= 0.01536618 Iteration 34 RMS(Cart)= 0.00049151 RMS(Int)= 0.01505857 Iteration 35 RMS(Cart)= 0.00047011 RMS(Int)= 0.01476466 Iteration 36 RMS(Cart)= 0.00045013 RMS(Int)= 0.01448354 Iteration 37 RMS(Cart)= 0.00043145 RMS(Int)= 0.01421437 Iteration 38 RMS(Cart)= 0.00041395 RMS(Int)= 0.01395638 Iteration 39 RMS(Cart)= 0.00039753 RMS(Int)= 0.01370890 Iteration 40 RMS(Cart)= 0.00038210 RMS(Int)= 0.01347126 Iteration 41 RMS(Cart)= 0.00036758 RMS(Int)= 0.01324290 Iteration 42 RMS(Cart)= 0.00035390 RMS(Int)= 0.01302326 Iteration 43 RMS(Cart)= 0.00034099 RMS(Int)= 0.01281186 Iteration 44 RMS(Cart)= 0.00032880 RMS(Int)= 0.01260824 Iteration 45 RMS(Cart)= 0.00031727 RMS(Int)= 0.01241196 Iteration 46 RMS(Cart)= 0.00030635 RMS(Int)= 0.01222263 Iteration 47 RMS(Cart)= 0.00029600 RMS(Int)= 0.01203990 Iteration 48 RMS(Cart)= 0.00028618 RMS(Int)= 0.01186341 Iteration 49 RMS(Cart)= 0.00027686 RMS(Int)= 0.01169286 Iteration 50 RMS(Cart)= 0.00026799 RMS(Int)= 0.01152795 Iteration 51 RMS(Cart)= 0.00025955 RMS(Int)= 0.01136839 Iteration 52 RMS(Cart)= 0.00025151 RMS(Int)= 0.01121395 Iteration 53 RMS(Cart)= 0.00024385 RMS(Int)= 0.01106436 Iteration 54 RMS(Cart)= 0.00023654 RMS(Int)= 0.01091941 Iteration 55 RMS(Cart)= 0.00022956 RMS(Int)= 0.01077889 Iteration 56 RMS(Cart)= 0.00022290 RMS(Int)= 0.01064260 Iteration 57 RMS(Cart)= 0.00021652 RMS(Int)= 0.01051034 Iteration 58 RMS(Cart)= 0.00021042 RMS(Int)= 0.01038195 Iteration 59 RMS(Cart)= 0.00020457 RMS(Int)= 0.01025725 Iteration 60 RMS(Cart)= 0.00019897 RMS(Int)= 0.01013609 Iteration 61 RMS(Cart)= 0.00019360 RMS(Int)= 0.01001831 Iteration 62 RMS(Cart)= 0.00001241 RMS(Int)= 0.01001094 Iteration 63 RMS(Cart)= 0.00001239 RMS(Int)= 0.01000358 Iteration 64 RMS(Cart)= 0.00001237 RMS(Int)= 0.00999623 Iteration 65 RMS(Cart)= 0.00001235 RMS(Int)= 0.00998890 Iteration 66 RMS(Cart)= 0.00001233 RMS(Int)= 0.00998158 Iteration 67 RMS(Cart)= 0.00001231 RMS(Int)= 0.00997426 Iteration 68 RMS(Cart)= 0.00001229 RMS(Int)= 0.00996696 Iteration 69 RMS(Cart)= 0.00001227 RMS(Int)= 0.00995968 Iteration 70 RMS(Cart)= 0.00001225 RMS(Int)= 0.00995240 Iteration 71 RMS(Cart)= 0.00001224 RMS(Int)= 0.00994514 Iteration 72 RMS(Cart)= 0.00001222 RMS(Int)= 0.00993789 Iteration 73 RMS(Cart)= 0.00001220 RMS(Int)= 0.00993065 Iteration 74 RMS(Cart)= 0.00001218 RMS(Int)= 0.00992342 Iteration 75 RMS(Cart)= 0.00001216 RMS(Int)= 0.00991620 Iteration 76 RMS(Cart)= 0.00001214 RMS(Int)= 0.00990900 Iteration 77 RMS(Cart)= 0.00001212 RMS(Int)= 0.00990181 Iteration 78 RMS(Cart)= 0.00001210 RMS(Int)= 0.00989463 Iteration 79 RMS(Cart)= 0.00001208 RMS(Int)= 0.00988746 Iteration 80 RMS(Cart)= 0.00001206 RMS(Int)= 0.00988030 Iteration 81 RMS(Cart)= 0.00001205 RMS(Int)= 0.00987315 Iteration 82 RMS(Cart)= 0.00001203 RMS(Int)= 0.00986602 Iteration 83 RMS(Cart)= 0.00001201 RMS(Int)= 0.00985890 Iteration 84 RMS(Cart)= 0.00001199 RMS(Int)= 0.00985179 Iteration 85 RMS(Cart)= 0.00001197 RMS(Int)= 0.00984469 Iteration 86 RMS(Cart)= 0.00001195 RMS(Int)= 0.00983760 Iteration 87 RMS(Cart)= 0.00001193 RMS(Int)= 0.00983052 Iteration 88 RMS(Cart)= 0.00001191 RMS(Int)= 0.00982346 Iteration 89 RMS(Cart)= 0.00001190 RMS(Int)= 0.00981641 Iteration 90 RMS(Cart)= 0.00001188 RMS(Int)= 0.00980936 Iteration 91 RMS(Cart)= 0.00001186 RMS(Int)= 0.00980233 Iteration 92 RMS(Cart)= 0.00001184 RMS(Int)= 0.00979532 Iteration 93 RMS(Cart)= 0.00001182 RMS(Int)= 0.00978831 Iteration 94 RMS(Cart)= 0.00001180 RMS(Int)= 0.00978131 Iteration 95 RMS(Cart)= 0.00001179 RMS(Int)= 0.00977433 Iteration 96 RMS(Cart)= 0.00001177 RMS(Int)= 0.00976736 Iteration 97 RMS(Cart)= 0.00001175 RMS(Int)= 0.00976039 Iteration 98 RMS(Cart)= 0.00001173 RMS(Int)= 0.00975344 Iteration 99 RMS(Cart)= 0.00001171 RMS(Int)= 0.00974650 Iteration100 RMS(Cart)= 0.00001169 RMS(Int)= 0.00973957 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 4.17D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00864459 RMS(Int)= 0.05160109 Iteration 2 RMS(Cart)= 0.00716361 RMS(Int)= 0.04719825 Iteration 3 RMS(Cart)= 0.00612735 RMS(Int)= 0.04338610 Iteration 4 RMS(Cart)= 0.00532568 RMS(Int)= 0.04003393 Iteration 5 RMS(Cart)= 0.00469060 RMS(Int)= 0.03704905 Iteration 6 RMS(Cart)= 0.00417782 RMS(Int)= 0.03436330 Iteration 7 RMS(Cart)= 0.00372904 RMS(Int)= 0.03194829 Iteration 8 RMS(Cart)= 0.00317994 RMS(Int)= 0.02990275 Iteration 9 RMS(Cart)= 0.00275153 RMS(Int)= 0.02814230 Iteration 10 RMS(Cart)= 0.00240887 RMS(Int)= 0.02660794 Iteration 11 RMS(Cart)= 0.00213005 RMS(Int)= 0.02525628 Iteration 12 RMS(Cart)= 0.00189971 RMS(Int)= 0.02405465 Iteration 13 RMS(Cart)= 0.00170676 RMS(Int)= 0.02297808 Iteration 14 RMS(Cart)= 0.00154335 RMS(Int)= 0.02200698 Iteration 15 RMS(Cart)= 0.00140349 RMS(Int)= 0.02112583 Iteration 16 RMS(Cart)= 0.00128279 RMS(Int)= 0.02032207 Iteration 17 RMS(Cart)= 0.00117775 RMS(Int)= 0.01958548 Iteration 18 RMS(Cart)= 0.00108573 RMS(Int)= 0.01890758 Iteration 19 RMS(Cart)= 0.00100459 RMS(Int)= 0.01828132 Iteration 20 RMS(Cart)= 0.00093265 RMS(Int)= 0.01770078 Iteration 21 RMS(Cart)= 0.00086852 RMS(Int)= 0.01716091 Iteration 22 RMS(Cart)= 0.00081108 RMS(Int)= 0.01665742 Iteration 23 RMS(Cart)= 0.00075941 RMS(Int)= 0.01618661 Iteration 24 RMS(Cart)= 0.00071275 RMS(Int)= 0.01574528 Iteration 25 RMS(Cart)= 0.00067044 RMS(Int)= 0.01533064 Iteration 26 RMS(Cart)= 0.00063196 RMS(Int)= 0.01494025 Iteration 27 RMS(Cart)= 0.00059684 RMS(Int)= 0.01457199 Iteration 28 RMS(Cart)= 0.00056469 RMS(Int)= 0.01422395 Iteration 29 RMS(Cart)= 0.00053518 RMS(Int)= 0.01389447 Iteration 30 RMS(Cart)= 0.00050802 RMS(Int)= 0.01358204 Iteration 31 RMS(Cart)= 0.00048297 RMS(Int)= 0.01328535 Iteration 32 RMS(Cart)= 0.00045992 RMS(Int)= 0.01300311 Iteration 33 RMS(Cart)= 0.00043843 RMS(Int)= 0.01273435 Iteration 34 RMS(Cart)= 0.00041847 RMS(Int)= 0.01247810 Iteration 35 RMS(Cart)= 0.00039991 RMS(Int)= 0.01223348 Iteration 36 RMS(Cart)= 0.00038260 RMS(Int)= 0.01199970 Iteration 37 RMS(Cart)= 0.00036643 RMS(Int)= 0.01177604 Iteration 38 RMS(Cart)= 0.00035131 RMS(Int)= 0.01156183 Iteration 39 RMS(Cart)= 0.00033715 RMS(Int)= 0.01135649 Iteration 40 RMS(Cart)= 0.00032386 RMS(Int)= 0.01115945 Iteration 41 RMS(Cart)= 0.00031137 RMS(Int)= 0.01097022 Iteration 42 RMS(Cart)= 0.00029962 RMS(Int)= 0.01078833 Iteration 43 RMS(Cart)= 0.00028855 RMS(Int)= 0.01061335 Iteration 44 RMS(Cart)= 0.00027811 RMS(Int)= 0.01044489 Iteration 45 RMS(Cart)= 0.00026825 RMS(Int)= 0.01028259 Iteration 46 RMS(Cart)= 0.00025892 RMS(Int)= 0.01012611 Iteration 47 RMS(Cart)= 0.00025009 RMS(Int)= 0.00997514 Iteration 48 RMS(Cart)= 0.00024172 RMS(Int)= 0.00982939 Iteration 49 RMS(Cart)= 0.00023378 RMS(Int)= 0.00968858 Iteration 50 RMS(Cart)= 0.00022625 RMS(Int)= 0.00955248 Iteration 51 RMS(Cart)= 0.00021908 RMS(Int)= 0.00942084 Iteration 52 RMS(Cart)= 0.00021227 RMS(Int)= 0.00929344 Iteration 53 RMS(Cart)= 0.00020578 RMS(Int)= 0.00917009 Iteration 54 RMS(Cart)= 0.00019959 RMS(Int)= 0.00905059 Iteration 55 RMS(Cart)= 0.00019370 RMS(Int)= 0.00893476 Iteration 56 RMS(Cart)= 0.00018807 RMS(Int)= 0.00882244 Iteration 57 RMS(Cart)= 0.00018269 RMS(Int)= 0.00871346 Iteration 58 RMS(Cart)= 0.00017755 RMS(Int)= 0.00860768 Iteration 59 RMS(Cart)= 0.00017263 RMS(Int)= 0.00850496 Iteration 60 RMS(Cart)= 0.00016793 RMS(Int)= 0.00840517 Iteration 61 RMS(Cart)= 0.00016342 RMS(Int)= 0.00830818 Iteration 62 RMS(Cart)= 0.00015910 RMS(Int)= 0.00821388 Iteration 63 RMS(Cart)= 0.00015495 RMS(Int)= 0.00812216 Iteration 64 RMS(Cart)= 0.00015098 RMS(Int)= 0.00803291 Iteration 65 RMS(Cart)= 0.00014716 RMS(Int)= 0.00794603 Iteration 66 RMS(Cart)= 0.00014349 RMS(Int)= 0.00786143 Iteration 67 RMS(Cart)= 0.00013996 RMS(Int)= 0.00777903 Iteration 68 RMS(Cart)= 0.00013657 RMS(Int)= 0.00769873 Iteration 69 RMS(Cart)= 0.00013330 RMS(Int)= 0.00762046 Iteration 70 RMS(Cart)= 0.00013016 RMS(Int)= 0.00754414 Iteration 71 RMS(Cart)= 0.00012713 RMS(Int)= 0.00746971 Iteration 72 RMS(Cart)= 0.00012421 RMS(Int)= 0.00739708 Iteration 73 RMS(Cart)= 0.00012140 RMS(Int)= 0.00732620 Iteration 74 RMS(Cart)= 0.00011869 RMS(Int)= 0.00725700 Iteration 75 RMS(Cart)= 0.00011607 RMS(Int)= 0.00718943 Iteration 76 RMS(Cart)= 0.00011354 RMS(Int)= 0.00712343 Iteration 77 RMS(Cart)= 0.00011110 RMS(Int)= 0.00705894 Iteration 78 RMS(Cart)= 0.00010874 RMS(Int)= 0.00699591 Iteration 79 RMS(Cart)= 0.00010646 RMS(Int)= 0.00693430 Iteration 80 RMS(Cart)= 0.00010425 RMS(Int)= 0.00687406 Iteration 81 RMS(Cart)= 0.00010212 RMS(Int)= 0.00681513 Iteration 82 RMS(Cart)= 0.00010006 RMS(Int)= 0.00675749 Iteration 83 RMS(Cart)= 0.00009806 RMS(Int)= 0.00670108 Iteration 84 RMS(Cart)= 0.00009613 RMS(Int)= 0.00664587 Iteration 85 RMS(Cart)= 0.00009426 RMS(Int)= 0.00659182 Iteration 86 RMS(Cart)= 0.00009244 RMS(Int)= 0.00653890 Iteration 87 RMS(Cart)= 0.00009068 RMS(Int)= 0.00648706 Iteration 88 RMS(Cart)= 0.00008898 RMS(Int)= 0.00643628 Iteration 89 RMS(Cart)= 0.00008733 RMS(Int)= 0.00638652 Iteration 90 RMS(Cart)= 0.00008572 RMS(Int)= 0.00633776 Iteration 91 RMS(Cart)= 0.00008417 RMS(Int)= 0.00628996 Iteration 92 RMS(Cart)= 0.00008266 RMS(Int)= 0.00624309 Iteration 93 RMS(Cart)= 0.00008119 RMS(Int)= 0.00619713 Iteration 94 RMS(Cart)= 0.00007977 RMS(Int)= 0.00615205 Iteration 95 RMS(Cart)= 0.00007839 RMS(Int)= 0.00610782 Iteration 96 RMS(Cart)= 0.00007705 RMS(Int)= 0.00606443 Iteration 97 RMS(Cart)= 0.00007575 RMS(Int)= 0.00602184 Iteration 98 RMS(Cart)= 0.00007448 RMS(Int)= 0.00598003 Iteration 99 RMS(Cart)= 0.00007325 RMS(Int)= 0.00593899 Iteration100 RMS(Cart)= 0.00007206 RMS(Int)= 0.00589868 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 4.01D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00968404 RMS(Int)= 0.04447390 Iteration 2 RMS(Cart)= 0.00847185 RMS(Int)= 0.03907623 Iteration 3 RMS(Cart)= 0.00773176 RMS(Int)= 0.03405046 Iteration 4 RMS(Cart)= 0.00727854 RMS(Int)= 0.02924222 Iteration 5 RMS(Cart)= 0.00669517 RMS(Int)= 0.02486057 Iteration 6 RMS(Cart)= 0.00651363 RMS(Int)= 0.02061873 Iteration 7 RMS(Cart)= 0.00661605 RMS(Int)= 0.01632204 Iteration 8 RMS(Cart)= 0.00688570 RMS(Int)= 0.01187556 Iteration 9 RMS(Cart)= 0.00715721 RMS(Int)= 0.00737880 Iteration 10 RMS(Cart)= 0.00710719 RMS(Int)= 0.00354353 Iteration 11 RMS(Cart)= 0.00554325 RMS(Int)= 0.00224089 Iteration 12 RMS(Cart)= 0.00057289 RMS(Int)= 0.00219532 Iteration 13 RMS(Cart)= 0.00003736 RMS(Int)= 0.00219529 Iteration 14 RMS(Cart)= 0.00000026 RMS(Int)= 0.00219529 ITry= 3 IFail=0 DXMaxC= 3.93D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53558 0.00099 0.00000 -0.00011 -0.00009 2.53549 R2 2.04070 0.00004 0.00000 -0.00031 -0.00024 2.04045 R3 2.04945 0.00027 0.00000 0.00075 0.00060 2.05005 R4 2.80581 0.00090 0.00000 0.00871 0.00625 2.81205 R5 2.78550 0.00018 0.00000 0.00007 0.00006 2.78555 R6 2.53779 0.00249 0.00000 -0.00125 -0.00100 2.53679 R7 2.77984 0.00239 0.00000 0.00597 0.00401 2.78384 R8 9.06248 -0.00032 0.00000 -0.22674 -0.18140 8.88109 R9 2.03989 0.00023 0.00000 -0.00063 -0.00050 2.03939 R10 2.03799 0.00012 0.00000 -0.00034 -0.00027 2.03773 R11 2.05983 -0.00020 0.00000 0.00038 0.00030 2.06013 R12 2.54996 -0.00323 0.00000 -0.00527 -0.00345 2.54650 R13 2.54525 0.00032 0.00000 -0.00078 -0.00061 2.54464 R14 2.05913 -0.00024 0.00000 0.00154 0.00124 2.06036 R15 2.75928 -0.00159 0.00000 -0.00559 -0.00368 2.75560 R16 2.05718 -0.00012 0.00000 0.00031 0.00025 2.05743 R17 2.05635 -0.00012 0.00000 -0.00053 -0.00042 2.05593 R18 2.65463 0.00070 0.00000 0.00382 0.00305 2.65768 R19 2.64904 0.00166 0.00000 0.00023 0.00018 2.64922 A1 2.15607 -0.00016 0.00000 -0.00039 -0.00036 2.15572 A2 2.17013 0.00005 0.00000 -0.00062 -0.00054 2.16959 A3 1.95696 0.00012 0.00000 0.00113 0.00086 1.95782 A4 2.15015 -0.00035 0.00000 -0.00596 -0.00389 2.14626 A5 2.10060 -0.00079 0.00000 -0.01318 -0.00971 2.09089 A6 2.03233 0.00114 0.00000 0.01924 0.01366 2.04599 A7 2.14294 0.00010 0.00000 0.00910 0.00818 2.15112 A8 2.05916 -0.00291 0.00000 -0.03041 -0.02181 2.03734 A9 1.14017 0.00166 0.00000 -0.04483 -0.03060 1.10957 A10 2.08097 0.00281 0.00000 0.02145 0.01367 2.09465 A11 1.00321 -0.00158 0.00000 0.05362 0.03846 1.04167 A12 3.08243 0.00127 0.00000 0.07347 0.05328 3.13572 A13 2.15308 0.00004 0.00000 -0.00118 -0.00095 2.15212 A14 2.15489 0.00010 0.00000 -0.00169 -0.00136 2.15353 A15 1.97522 -0.00015 0.00000 0.00285 0.00227 1.97749 A16 2.03064 -0.00018 0.00000 -0.00141 -0.00095 2.02969 A17 2.13190 0.00058 0.00000 0.00217 0.00141 2.13331 A18 2.12062 -0.00040 0.00000 -0.00078 -0.00047 2.12014 A19 2.12166 0.00083 0.00000 0.02082 0.01484 2.13650 A20 2.03542 -0.00025 0.00000 -0.01165 -0.00842 2.02700 A21 2.12609 -0.00058 0.00000 -0.00915 -0.00642 2.11967 A22 2.10569 0.00019 0.00000 0.00186 0.00122 2.10692 A23 2.12926 0.00015 0.00000 -0.00182 -0.00133 2.12793 A24 2.04822 -0.00034 0.00000 0.00000 0.00012 2.04834 A25 2.10763 0.00019 0.00000 -0.00807 -0.00597 2.10166 A26 2.12856 -0.00009 0.00000 0.00468 0.00345 2.13200 A27 2.04693 -0.00010 0.00000 0.00361 0.00259 2.04952 A28 2.43131 -0.00012 0.00000 -0.00912 -0.00730 2.42401 A29 2.20873 0.00088 0.00000 -0.02176 -0.01741 2.19132 D1 -3.13869 -0.00008 0.00000 -0.01203 -0.00978 3.13471 D2 0.01909 -0.00027 0.00000 -0.01934 -0.01531 0.00378 D3 -0.00411 -0.00001 0.00000 0.01198 0.00942 0.00531 D4 -3.12951 -0.00021 0.00000 0.00467 0.00390 -3.12561 D5 0.13763 0.00007 0.00000 -0.04274 -0.03472 0.10290 D6 -2.98735 -0.00037 0.00000 -0.05288 -0.03799 -3.02534 D7 0.16865 -0.00066 0.00000 -0.05305 -0.04960 0.11905 D8 -3.01957 0.00024 0.00000 -0.03597 -0.02953 -3.04910 D9 0.13864 -0.00019 0.00000 -0.04610 -0.03279 0.10585 D10 -2.98854 -0.00049 0.00000 -0.04628 -0.04441 -3.03295 D11 -0.09181 -0.00001 0.00000 0.01600 0.01172 -0.08009 D12 3.04151 -0.00006 0.00000 0.01451 0.00953 3.05104 D13 3.06491 -0.00019 0.00000 0.00937 0.00665 3.07157 D14 -0.08495 -0.00023 0.00000 0.00789 0.00446 -0.08049 D15 0.00310 -0.00017 0.00000 0.00449 0.00308 0.00618 D16 -3.13525 -0.00033 0.00000 0.01359 0.01036 -3.12489 D17 3.12788 0.00022 0.00000 0.01427 0.00612 3.13400 D18 -0.01047 0.00005 0.00000 0.02338 0.01340 0.00293 D19 -0.03034 0.00056 0.00000 0.01744 0.01976 -0.01058 D20 3.11450 0.00039 0.00000 0.02654 0.02705 3.14155 D21 -0.11082 0.00034 0.00000 0.05534 0.04080 -0.07002 D22 3.03663 0.00036 0.00000 0.05206 0.03900 3.07563 D23 3.04678 -0.00005 0.00000 0.04567 0.03769 3.08447 D24 -0.08895 -0.00004 0.00000 0.04239 0.03588 -0.05307 D25 2.80742 -0.00006 0.00000 -0.21896 -0.17589 2.63153 D26 -0.32831 -0.00005 0.00000 -0.22223 -0.17769 -0.50601 D27 2.78218 -0.00054 0.00000 0.08477 0.06499 2.84717 D28 -0.39035 0.00016 0.00000 0.09629 0.08029 -0.31006 D29 -0.14246 0.00002 0.00000 0.35906 0.28682 0.14437 D30 -0.00526 0.00014 0.00000 0.02076 0.01633 0.01107 D31 -3.13397 -0.00003 0.00000 0.00052 0.00098 -3.13299 D32 3.12764 0.00009 0.00000 0.01919 0.01402 -3.14152 D33 -0.00107 -0.00008 0.00000 -0.00105 -0.00133 -0.00239 D34 0.01962 -0.00012 0.00000 -0.02430 -0.01900 0.00061 D35 -3.12776 -0.00005 0.00000 -0.01608 -0.01214 -3.13990 D36 -3.12814 -0.00014 0.00000 -0.02085 -0.01710 3.13794 D37 0.00767 -0.00007 0.00000 -0.01263 -0.01024 -0.00258 D38 0.04125 0.00001 0.00000 -0.01353 -0.00983 0.03142 D39 -3.11264 0.00016 0.00000 0.00580 0.00482 -3.10782 D40 -3.09482 -0.00006 0.00000 -0.02137 -0.01638 -3.11120 D41 0.03448 0.00010 0.00000 -0.00204 -0.00173 0.03274 D42 1.88140 0.00004 0.00000 0.14916 0.11933 2.00073 Item Value Threshold Converged? Maximum Force 0.003226 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.393332 0.001800 NO RMS Displacement 0.079813 0.001200 NO Predicted change in Energy=-1.762149D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.773623 0.162107 -1.285971 2 6 0 -0.501103 0.581210 -1.213407 3 6 0 -0.055186 1.907565 -1.719673 4 6 0 -0.901211 2.840090 -2.185194 5 1 0 0.172675 -1.233921 -0.195441 6 6 0 0.526242 -0.295230 -0.622441 7 6 0 1.394810 2.167496 -1.709204 8 6 0 2.280990 1.293919 -1.194628 9 6 0 1.833452 0.031981 -0.617066 10 1 0 1.715926 3.115802 -2.140882 11 1 0 3.351007 1.494919 -1.189678 12 1 0 2.591625 -0.619420 -0.187548 13 16 0 -5.685096 2.087949 -1.870468 14 8 0 -4.685792 1.105489 -1.751819 15 8 0 -6.686034 2.472722 -2.773468 16 1 0 -2.105596 -0.800647 -0.927110 17 1 0 -2.583909 0.739644 -1.718132 18 1 0 -1.971022 2.703389 -2.223719 19 1 0 -0.579338 3.796055 -2.566376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341723 0.000000 3 C 2.487519 1.488074 0.000000 4 C 2.956569 2.491385 1.342413 0.000000 5 H 2.631772 2.187449 3.499163 4.659390 0.000000 6 C 2.436966 1.474051 2.528692 3.782863 1.090174 7 C 3.773550 2.521230 1.473146 2.439398 3.918511 8 C 4.210609 2.871993 2.471831 3.673999 3.439963 9 C 3.670879 2.471320 2.881061 4.221716 2.130366 10 H 4.651037 3.492791 2.184969 2.631993 5.008639 11 H 5.295988 3.959063 3.471789 4.569671 4.305447 12 H 4.568666 3.472588 3.967199 5.306478 2.495795 13 S 4.398878 5.438361 5.634818 4.852868 6.939309 14 O 3.096404 4.251633 4.699668 4.185656 5.612473 15 O 5.628799 6.653193 6.737806 5.826251 8.211414 16 H 1.079760 2.136795 3.488087 4.035875 2.431786 17 H 1.084840 2.148937 2.785406 2.731573 3.716491 18 H 2.715963 2.772190 2.134907 1.079198 4.920545 19 H 4.033774 3.488821 2.134956 1.078318 5.611374 6 7 8 9 10 6 C 0.000000 7 C 2.828513 0.000000 8 C 2.435556 1.346566 0.000000 9 C 1.347552 2.438359 1.458203 0.000000 10 H 3.918693 1.090297 2.129308 3.441770 0.000000 11 H 3.392004 2.132832 1.088743 2.184272 2.491092 12 H 2.135425 3.393332 2.184393 1.087950 4.305142 13 S 6.768887 7.082189 8.034038 7.894719 7.476947 14 O 5.513874 6.172795 6.991568 6.703777 6.721215 15 O 8.019065 8.156338 9.180949 9.120797 8.450246 16 H 2.697191 4.655575 4.868357 4.038007 5.604984 17 H 3.456088 4.227179 4.924278 4.607192 4.930865 18 H 4.218073 3.446844 4.596220 4.918514 3.710867 19 H 4.662596 2.698927 4.040279 4.877460 2.431466 11 12 13 14 15 11 H 0.000000 12 H 2.459950 0.000000 13 S 9.081096 8.869396 0.000000 14 O 8.065841 7.640881 1.406383 0.000000 15 O 10.208167 10.115497 1.401905 2.629460 0.000000 16 H 5.925629 4.758538 4.695394 3.312236 5.924896 17 H 6.006075 5.565600 3.385039 2.133750 4.576540 18 H 5.554605 6.000400 3.781256 3.185271 4.752554 19 H 4.757955 5.933823 5.428690 4.976506 6.251866 16 17 18 19 16 H 0.000000 17 H 1.796384 0.000000 18 H 3.738659 2.118382 0.000000 19 H 5.113347 3.752261 1.802253 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 0.325282 -1.219882 -0.221812 2 6 0 1.517070 -0.621777 -0.073043 3 6 0 1.681628 0.856573 -0.030998 4 6 0 0.647384 1.712344 -0.022801 5 1 0 2.593722 -2.519831 0.079083 6 6 0 2.737754 -1.439798 0.043555 7 6 0 3.062541 1.369394 -0.015073 8 6 0 4.133991 0.555811 0.042530 9 6 0 3.968037 -0.892085 0.091622 10 1 0 3.172710 2.453586 -0.048796 11 1 0 5.151249 0.943601 0.055450 12 1 0 4.868667 -1.497388 0.169786 13 16 0 -3.875795 -0.018514 0.285921 14 8 0 -2.732431 -0.756338 -0.069392 15 8 0 -5.039672 0.480675 -0.315360 16 1 0 0.196512 -2.291268 -0.259635 17 1 0 -0.615513 -0.690376 -0.328612 18 1 0 -0.384110 1.395522 -0.040474 19 1 0 0.764183 2.784207 -0.007401 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8638845 0.2899612 0.2647699 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 305.3234749614 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001157 -0.000378 0.001704 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139490332603E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9996 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 -0.000355384 -0.000673861 -0.000662962 2 6 0.000931168 0.001034904 0.000643371 3 6 0.001499970 -0.002851940 -0.000274556 4 6 -0.001534842 -0.000163880 -0.000349390 5 1 0.000034500 0.000117653 -0.000010203 6 6 0.001162665 0.000190684 -0.000229726 7 6 0.000626965 0.001282747 0.000064783 8 6 0.000169116 -0.000184388 0.000126029 9 6 -0.001127872 0.000266697 0.000025296 10 1 0.000188924 -0.000150260 0.000078303 11 1 -0.000041095 -0.000116976 0.000056860 12 1 -0.000053563 -0.000016844 -0.000059188 13 16 0.001096488 -0.000864890 0.001219596 14 8 -0.000789794 0.000988989 -0.000392517 15 8 -0.001387002 0.000539178 -0.001112678 16 1 -0.000215293 -0.000001190 0.000254289 17 1 0.000062250 0.000142373 0.000234416 18 1 -0.000140358 0.000190882 0.000199683 19 1 -0.000126843 0.000270122 0.000188594 ------------------------------------------------------------------- Cartesian Forces: Max 0.002851940 RMS 0.000730335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002165654 RMS 0.000536259 Search for a saddle point. Step number 73 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 72 73 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00316 0.00078 0.00573 0.00797 0.01017 Eigenvalues --- 0.01280 0.01592 0.01920 0.02064 0.02314 Eigenvalues --- 0.02385 0.02774 0.03003 0.03487 0.03775 Eigenvalues --- 0.05735 0.06623 0.08630 0.09287 0.10146 Eigenvalues --- 0.10468 0.10734 0.10891 0.10989 0.11249 Eigenvalues --- 0.11400 0.11756 0.13629 0.15140 0.15750 Eigenvalues --- 0.18582 0.25003 0.26201 0.26449 0.26556 Eigenvalues --- 0.27115 0.27500 0.27689 0.28003 0.28108 Eigenvalues --- 0.40550 0.41768 0.42879 0.45193 0.53628 Eigenvalues --- 0.60410 0.63187 0.66077 0.69301 0.72758 Eigenvalues --- 1.60258 Eigenvectors required to have negative eigenvalues: D29 D26 D25 D42 D27 1 0.62103 -0.47834 -0.47748 0.16194 0.15618 A12 A11 D28 A9 D20 1 -0.15022 -0.11230 0.09655 0.09519 -0.07925 RFO step: Lambda0=2.359365116D-04 Lambda=-6.74435284D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06096707 RMS(Int)= 0.02642125 Iteration 2 RMS(Cart)= 0.00581773 RMS(Int)= 0.00183456 Iteration 3 RMS(Cart)= 0.00102910 RMS(Int)= 0.00116764 Iteration 4 RMS(Cart)= 0.00008536 RMS(Int)= 0.00116755 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00116755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53549 0.00066 0.00000 0.00066 0.00066 2.53615 R2 2.04045 0.00015 0.00000 -0.00014 -0.00014 2.04031 R3 2.05005 -0.00006 0.00000 -0.00003 -0.00003 2.05002 R4 2.81205 -0.00060 0.00000 -0.00050 -0.00082 2.81124 R5 2.78555 -0.00007 0.00000 -0.00050 -0.00052 2.78503 R6 2.53679 0.00133 0.00000 0.00180 0.00180 2.53859 R7 2.78384 0.00109 0.00000 0.00072 0.00038 2.78422 R8 8.88109 0.00095 0.00000 0.12891 0.12891 9.01000 R9 2.03939 0.00011 0.00000 0.00080 0.00080 2.04019 R10 2.03773 0.00013 0.00000 0.00051 0.00051 2.03823 R11 2.06013 -0.00012 0.00000 -0.00032 -0.00032 2.05981 R12 2.54650 -0.00112 0.00000 -0.00197 -0.00164 2.54487 R13 2.54464 -0.00003 0.00000 0.00044 0.00045 2.54510 R14 2.06036 -0.00011 0.00000 -0.00088 -0.00088 2.05949 R15 2.75560 -0.00041 0.00000 -0.00037 -0.00001 2.75560 R16 2.05743 -0.00006 0.00000 -0.00037 -0.00037 2.05706 R17 2.05593 -0.00005 0.00000 0.00049 0.00049 2.05642 R18 2.65768 -0.00003 0.00000 -0.00143 -0.00143 2.65625 R19 2.64922 0.00185 0.00000 0.00048 0.00048 2.64969 A1 2.15572 0.00024 0.00000 0.00026 0.00023 2.15594 A2 2.16959 -0.00022 0.00000 -0.00024 -0.00027 2.16932 A3 1.95782 -0.00002 0.00000 0.00012 0.00009 1.95792 A4 2.14626 0.00014 0.00000 -0.00041 -0.00004 2.14622 A5 2.09089 -0.00003 0.00000 0.00215 0.00249 2.09339 A6 2.04599 -0.00010 0.00000 -0.00176 -0.00247 2.04352 A7 2.15112 -0.00045 0.00000 -0.01104 -0.01072 2.14040 A8 2.03734 -0.00010 0.00000 0.00254 0.00371 2.04105 A9 1.10957 0.00172 0.00000 0.03336 0.03560 1.14517 A10 2.09465 0.00056 0.00000 0.00857 0.00705 2.10169 A11 1.04167 -0.00217 0.00000 -0.04423 -0.04618 0.99549 A12 3.13572 -0.00179 0.00000 -0.03922 -0.04048 3.09523 A13 2.15212 0.00005 0.00000 0.00132 0.00131 2.15343 A14 2.15353 0.00013 0.00000 0.00110 0.00109 2.15462 A15 1.97749 -0.00018 0.00000 -0.00235 -0.00236 1.97513 A16 2.02969 -0.00015 0.00000 0.00046 0.00053 2.03022 A17 2.13331 0.00029 0.00000 -0.00053 -0.00067 2.13264 A18 2.12014 -0.00015 0.00000 0.00012 0.00018 2.12032 A19 2.13650 -0.00020 0.00000 -0.00256 -0.00333 2.13317 A20 2.02700 0.00034 0.00000 0.00328 0.00367 2.03067 A21 2.11967 -0.00014 0.00000 -0.00073 -0.00035 2.11933 A22 2.10692 -0.00016 0.00000 -0.00077 -0.00083 2.10609 A23 2.12793 0.00021 0.00000 0.00188 0.00191 2.12984 A24 2.04834 -0.00004 0.00000 -0.00111 -0.00108 2.04726 A25 2.10166 0.00031 0.00000 0.00236 0.00261 2.10427 A26 2.13200 -0.00019 0.00000 -0.00133 -0.00146 2.13054 A27 2.04952 -0.00012 0.00000 -0.00102 -0.00115 2.04837 A28 2.42401 0.00024 0.00000 0.00825 0.00825 2.43225 A29 2.19132 0.00118 0.00000 0.00373 0.00373 2.19505 D1 3.13471 0.00022 0.00000 0.00583 0.00575 3.14046 D2 0.00378 0.00024 0.00000 0.00741 0.00749 0.01127 D3 0.00531 -0.00022 0.00000 -0.00978 -0.00986 -0.00454 D4 -3.12561 -0.00021 0.00000 -0.00819 -0.00812 -3.13373 D5 0.10290 0.00026 0.00000 0.01561 0.01529 0.11820 D6 -3.02534 -0.00037 0.00000 0.00968 0.01203 -3.01330 D7 0.11905 0.00048 0.00000 0.02732 0.02315 0.14220 D8 -3.04910 0.00025 0.00000 0.01408 0.01363 -3.03547 D9 0.10585 -0.00039 0.00000 0.00815 0.01037 0.11622 D10 -3.03295 0.00046 0.00000 0.02580 0.02149 -3.01146 D11 -0.08009 0.00007 0.00000 -0.00614 -0.00683 -0.08692 D12 3.05104 0.00023 0.00000 -0.00055 -0.00189 3.04914 D13 3.07157 0.00009 0.00000 -0.00465 -0.00520 3.06636 D14 -0.08049 0.00024 0.00000 0.00094 -0.00027 -0.08076 D15 0.00618 0.00002 0.00000 -0.00363 -0.00391 0.00227 D16 -3.12489 -0.00029 0.00000 -0.01249 -0.01277 -3.13766 D17 3.13400 0.00067 0.00000 0.00243 -0.00057 3.13343 D18 0.00293 0.00036 0.00000 -0.00643 -0.00943 -0.00650 D19 -0.01058 -0.00024 0.00000 -0.01650 -0.01322 -0.02379 D20 3.14155 -0.00055 0.00000 -0.02536 -0.02208 3.11947 D21 -0.07002 0.00031 0.00000 -0.01021 -0.01207 -0.08209 D22 3.07563 0.00027 0.00000 -0.00890 -0.01023 3.06540 D23 3.08447 -0.00030 0.00000 -0.01578 -0.01511 3.06936 D24 -0.05307 -0.00033 0.00000 -0.01447 -0.01327 -0.06633 D25 2.63153 -0.00001 0.00000 0.15168 0.15102 2.78255 D26 -0.50601 -0.00005 0.00000 0.15299 0.15287 -0.35314 D27 2.84717 -0.00001 0.00000 -0.02949 -0.03126 2.81592 D28 -0.31006 -0.00025 0.00000 -0.04136 -0.03971 -0.34977 D29 0.14437 -0.00007 0.00000 -0.19924 -0.19912 -0.05476 D30 0.01107 -0.00003 0.00000 -0.00837 -0.00857 0.00250 D31 -3.13299 -0.00007 0.00000 -0.00386 -0.00347 -3.13645 D32 -3.14152 0.00013 0.00000 -0.00249 -0.00338 3.13828 D33 -0.00239 0.00009 0.00000 0.00202 0.00172 -0.00067 D34 0.00061 -0.00009 0.00000 0.00301 0.00338 0.00399 D35 -3.13990 -0.00007 0.00000 0.00215 0.00267 -3.13723 D36 3.13794 -0.00005 0.00000 0.00164 0.00145 3.13939 D37 -0.00258 -0.00003 0.00000 0.00078 0.00074 -0.00184 D38 0.03142 -0.00006 0.00000 0.00660 0.00727 0.03870 D39 -3.10782 -0.00003 0.00000 0.00229 0.00241 -3.10541 D40 -3.11120 -0.00008 0.00000 0.00742 0.00795 -3.10325 D41 0.03274 -0.00004 0.00000 0.00312 0.00309 0.03583 D42 2.00073 0.00011 0.00000 -0.06329 -0.06329 1.93745 Item Value Threshold Converged? Maximum Force 0.002166 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.313965 0.001800 NO RMS Displacement 0.061918 0.001200 NO Predicted change in Energy=-2.337008D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.741106 0.102127 -1.303831 2 6 0 -0.478271 0.548215 -1.217704 3 6 0 -0.054164 1.881034 -1.724466 4 6 0 -0.926986 2.791748 -2.186426 5 1 0 0.226022 -1.244308 -0.180581 6 6 0 0.562587 -0.302037 -0.612972 7 6 0 1.390459 2.170367 -1.714286 8 6 0 2.289696 1.318699 -1.185209 9 6 0 1.860964 0.055076 -0.597169 10 1 0 1.696935 3.118802 -2.155056 11 1 0 3.356002 1.537428 -1.175779 12 1 0 2.628571 -0.576436 -0.154259 13 16 0 -5.750100 2.162079 -1.866454 14 8 0 -4.766978 1.160886 -1.783597 15 8 0 -6.709493 2.638865 -2.771045 16 1 0 -2.058522 -0.863613 -0.940088 17 1 0 -2.559526 0.664471 -1.740634 18 1 0 -1.993427 2.627528 -2.222684 19 1 0 -0.633849 3.760187 -2.559986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342074 0.000000 3 C 2.487411 1.487643 0.000000 4 C 2.945475 2.484594 1.343364 0.000000 5 H 2.635179 2.187416 3.497119 4.652160 0.000000 6 C 2.438777 1.473776 2.526183 3.777048 1.090005 7 C 3.775286 2.523910 1.473347 2.445319 3.920225 8 C 4.212063 2.873385 2.469959 3.676867 3.440498 9 C 3.671034 2.469873 2.876219 4.217556 2.129549 10 H 4.652423 3.495436 2.187196 2.644411 5.009876 11 H 5.296885 3.960044 3.471074 4.575884 4.304096 12 H 4.569031 3.471055 3.962547 5.302486 2.493790 13 S 4.542244 5.551362 5.704633 4.874556 7.082350 14 O 3.241458 4.369051 4.767885 4.191363 5.769286 15 O 5.768243 6.753652 6.779605 5.813995 8.360078 16 H 1.079683 2.137176 3.487949 4.024351 2.437401 17 H 1.084823 2.149092 2.785162 2.718313 3.719742 18 H 2.699186 2.762105 2.136871 1.079620 4.907876 19 H 4.023101 3.484636 2.136667 1.078587 5.607665 6 7 8 9 10 6 C 0.000000 7 C 2.830379 0.000000 8 C 2.436626 1.346806 0.000000 9 C 1.346686 2.437987 1.458199 0.000000 10 H 3.920065 1.089833 2.128929 3.440979 0.000000 11 H 3.391689 2.134001 1.088550 2.183414 2.492434 12 H 2.134011 3.392865 2.183857 1.088209 4.304175 13 S 6.891524 7.142185 8.112565 7.998678 7.513784 14 O 5.649316 6.240023 7.083757 6.823492 6.764140 15 O 8.135683 8.182020 9.232720 9.211647 8.442619 16 H 2.700479 4.658314 4.871300 4.040291 5.607070 17 H 3.457362 4.227387 4.924578 4.606475 4.930816 18 H 4.207937 3.452267 4.597230 4.910818 3.723533 19 H 4.660900 2.709346 4.049443 4.878995 2.451101 11 12 13 14 15 11 H 0.000000 12 H 2.457861 0.000000 13 S 9.153596 8.979600 0.000000 14 O 8.154387 7.769632 1.405625 0.000000 15 O 10.250475 10.216907 1.402157 2.633029 0.000000 16 H 5.927699 4.761181 4.862172 3.485088 6.103383 17 H 6.006213 5.565321 3.526815 2.262988 4.709799 18 H 5.558841 5.992215 3.802123 3.168031 4.747853 19 H 4.772378 5.936094 5.404717 4.943875 6.181858 16 17 18 19 16 H 0.000000 17 H 1.796363 0.000000 18 H 3.719860 2.099151 0.000000 19 H 5.102283 3.736713 1.801428 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 0.398960 -1.275336 -0.267751 2 6 0 1.570055 -0.644028 -0.091256 3 6 0 1.692600 0.837969 -0.049463 4 6 0 0.625156 1.653555 -0.052669 5 1 0 2.699452 -2.507890 0.096555 6 6 0 2.811554 -1.424424 0.055971 7 6 0 3.056437 1.394407 -0.016608 8 6 0 4.149311 0.612082 0.069882 9 6 0 4.022202 -0.839308 0.130352 10 1 0 3.136972 2.480375 -0.060476 11 1 0 5.155401 1.026733 0.097949 12 1 0 4.938087 -1.417700 0.234340 13 16 0 -3.934237 -0.035198 0.295673 14 8 0 -2.797302 -0.765708 -0.090998 15 8 0 -5.076483 0.539053 -0.280136 16 1 0 0.299807 -2.349957 -0.300544 17 1 0 -0.554235 -0.772163 -0.390540 18 1 0 -0.393842 1.298207 -0.083495 19 1 0 0.698784 2.729301 -0.026231 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8510360 0.2832002 0.2591530 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 304.3431921345 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000296 0.000256 -0.002456 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.141836519877E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9996 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 -0.000924067 -0.000129716 0.000240677 2 6 0.001039384 0.000228025 0.000183268 3 6 -0.000072329 -0.001510383 -0.001003039 4 6 0.000004763 0.000343604 0.000198857 5 1 -0.000025266 -0.000016240 -0.000042715 6 6 0.000072349 0.000070990 0.000197194 7 6 0.000075715 0.000889002 0.000417679 8 6 -0.000138215 -0.000065817 0.000141061 9 6 0.000136236 -0.000028100 -0.000143502 10 1 -0.000098822 -0.000000869 -0.000038410 11 1 -0.000009740 0.000021478 -0.000034612 12 1 -0.000002708 0.000016043 -0.000016742 13 16 0.000681886 -0.000607711 0.001097304 14 8 0.000253408 0.000635872 -0.000448935 15 8 -0.000808847 0.000303877 -0.000823787 16 1 -0.000012597 -0.000157091 -0.000013853 17 1 -0.000199542 0.000063338 -0.000025872 18 1 -0.000026868 0.000002809 0.000198497 19 1 0.000055260 -0.000059111 -0.000083071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001510383 RMS 0.000437712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001188223 RMS 0.000272024 Search for a saddle point. Step number 74 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 72 73 74 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00243 -0.00044 0.00618 0.00810 0.01006 Eigenvalues --- 0.01318 0.01371 0.01920 0.02015 0.02315 Eigenvalues --- 0.02365 0.02725 0.03006 0.03514 0.03738 Eigenvalues --- 0.05944 0.06612 0.08643 0.09327 0.10372 Eigenvalues --- 0.10471 0.10755 0.10912 0.10998 0.11270 Eigenvalues --- 0.11380 0.11721 0.14151 0.15156 0.15812 Eigenvalues --- 0.18585 0.24974 0.26216 0.26449 0.26556 Eigenvalues --- 0.27102 0.27499 0.27691 0.28004 0.28108 Eigenvalues --- 0.40558 0.41757 0.42902 0.45246 0.53620 Eigenvalues --- 0.60489 0.63207 0.66060 0.69358 0.72757 Eigenvalues --- 1.60351 Eigenvectors required to have negative eigenvalues: D29 D25 D26 D42 D27 1 0.63141 -0.48887 -0.48129 0.14136 0.14030 R8 A12 A11 D28 D20 1 0.12545 -0.11577 -0.10090 0.07879 -0.07766 RFO step: Lambda0=1.013305614D-05 Lambda=-6.00694916D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16152523 RMS(Int)= 0.03670001 Iteration 2 RMS(Cart)= 0.03980769 RMS(Int)= 0.00566821 Iteration 3 RMS(Cart)= 0.00612508 RMS(Int)= 0.00448366 Iteration 4 RMS(Cart)= 0.00021340 RMS(Int)= 0.00448332 Iteration 5 RMS(Cart)= 0.00000111 RMS(Int)= 0.00448332 Iteration 6 RMS(Cart)= 0.00000021 RMS(Int)= 0.00448332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53615 0.00113 0.00000 0.00245 0.00245 2.53860 R2 2.04031 0.00014 0.00000 0.00125 0.00125 2.04156 R3 2.05002 0.00019 0.00000 0.00167 0.00167 2.05169 R4 2.81124 0.00010 0.00000 -0.00575 -0.00638 2.80485 R5 2.78503 0.00013 0.00000 0.00133 0.00117 2.78620 R6 2.53859 0.00007 0.00000 0.00035 0.00035 2.53894 R7 2.78422 0.00002 0.00000 -0.00321 -0.00373 2.78050 R8 9.01000 -0.00017 0.00000 -0.20867 -0.20867 8.80133 R9 2.04019 0.00002 0.00000 0.00048 0.00048 2.04067 R10 2.03823 -0.00001 0.00000 -0.00090 -0.00090 2.03733 R11 2.05981 0.00000 0.00000 0.00048 0.00048 2.06029 R12 2.54487 0.00011 0.00000 0.00431 0.00480 2.54967 R13 2.54510 -0.00005 0.00000 -0.00010 0.00008 2.54518 R14 2.05949 -0.00001 0.00000 -0.00049 -0.00049 2.05900 R15 2.75560 -0.00004 0.00000 0.00127 0.00196 2.75756 R16 2.05706 -0.00001 0.00000 0.00028 0.00028 2.05734 R17 2.05642 -0.00002 0.00000 0.00016 0.00016 2.05657 R18 2.65625 -0.00014 0.00000 -0.00193 -0.00193 2.65432 R19 2.64969 0.00119 0.00000 0.00434 0.00434 2.65403 A1 2.15594 -0.00007 0.00000 -0.00097 -0.00097 2.15497 A2 2.16932 0.00011 0.00000 0.00166 0.00166 2.17098 A3 1.95792 -0.00004 0.00000 -0.00069 -0.00069 1.95722 A4 2.14622 0.00015 0.00000 0.00451 0.00551 2.15172 A5 2.09339 0.00005 0.00000 0.00458 0.00548 2.09886 A6 2.04352 -0.00021 0.00000 -0.00905 -0.01095 2.03257 A7 2.14040 0.00027 0.00000 0.00416 0.00484 2.14524 A8 2.04105 0.00020 0.00000 0.02073 0.02132 2.06237 A9 1.14517 0.00068 0.00000 0.08952 0.09246 1.23763 A10 2.10169 -0.00047 0.00000 -0.02482 -0.02619 2.07551 A11 0.99549 -0.00041 0.00000 -0.08500 -0.08757 0.90792 A12 3.09523 -0.00092 0.00000 -0.11177 -0.11242 2.98281 A13 2.15343 -0.00006 0.00000 -0.00402 -0.00402 2.14941 A14 2.15462 -0.00002 0.00000 0.00120 0.00120 2.15582 A15 1.97513 0.00008 0.00000 0.00282 0.00282 1.97795 A16 2.03022 -0.00006 0.00000 -0.00109 -0.00072 2.02950 A17 2.13264 0.00005 0.00000 0.00249 0.00170 2.13434 A18 2.12032 0.00001 0.00000 -0.00135 -0.00097 2.11934 A19 2.13317 -0.00008 0.00000 -0.00850 -0.01002 2.12315 A20 2.03067 -0.00006 0.00000 0.00177 0.00251 2.03318 A21 2.11933 0.00015 0.00000 0.00679 0.00753 2.12685 A22 2.10609 0.00004 0.00000 -0.00016 -0.00043 2.10565 A23 2.12984 -0.00006 0.00000 -0.00167 -0.00154 2.12830 A24 2.04726 0.00002 0.00000 0.00183 0.00195 2.04921 A25 2.10427 0.00002 0.00000 0.00355 0.00357 2.10784 A26 2.13054 0.00000 0.00000 -0.00250 -0.00252 2.12802 A27 2.04837 -0.00003 0.00000 -0.00107 -0.00109 2.04728 A28 2.43225 -0.00029 0.00000 -0.01267 -0.01267 2.41959 A29 2.19505 0.00100 0.00000 -0.03762 -0.03762 2.15742 D1 3.14046 -0.00003 0.00000 0.01262 0.01233 -3.13040 D2 0.01127 -0.00010 0.00000 0.00845 0.00875 0.02002 D3 -0.00454 0.00000 0.00000 0.00984 0.00954 0.00500 D4 -3.13373 -0.00007 0.00000 0.00567 0.00596 -3.12777 D5 0.11820 0.00007 0.00000 -0.08982 -0.09175 0.02644 D6 -3.01330 -0.00033 0.00000 -0.09763 -0.08886 -3.10216 D7 0.14220 -0.00004 0.00000 -0.07475 -0.09093 0.05127 D8 -3.03547 0.00014 0.00000 -0.08567 -0.08820 -3.12366 D9 0.11622 -0.00026 0.00000 -0.09348 -0.08530 0.03092 D10 -3.01146 0.00003 0.00000 -0.07060 -0.08738 -3.09884 D11 -0.08692 0.00015 0.00000 0.06770 0.06462 -0.02230 D12 3.04914 0.00015 0.00000 0.07579 0.06984 3.11898 D13 3.06636 0.00008 0.00000 0.06367 0.06117 3.12753 D14 -0.08076 0.00008 0.00000 0.07177 0.06639 -0.01437 D15 0.00227 -0.00007 0.00000 -0.00157 -0.00297 -0.00070 D16 -3.13766 -0.00012 0.00000 -0.00205 -0.00345 -3.14110 D17 3.13343 0.00035 0.00000 0.00676 -0.00561 3.12782 D18 -0.00650 0.00030 0.00000 0.00628 -0.00609 -0.01259 D19 -0.02379 0.00004 0.00000 -0.02043 -0.00667 -0.03046 D20 3.11947 -0.00001 0.00000 -0.02091 -0.00715 3.11231 D21 -0.08209 0.00026 0.00000 0.06083 0.05443 -0.02767 D22 3.06540 0.00018 0.00000 0.04936 0.04532 3.11072 D23 3.06936 -0.00014 0.00000 0.05304 0.05703 3.12638 D24 -0.06633 -0.00021 0.00000 0.04157 0.04791 -0.01842 D25 2.78255 0.00002 0.00000 0.26670 0.26055 3.04310 D26 -0.35314 -0.00005 0.00000 0.25523 0.25143 -0.10171 D27 2.81592 -0.00018 0.00000 0.27063 0.26245 3.07837 D28 -0.34977 -0.00007 0.00000 0.25424 0.26010 -0.08967 D29 -0.05476 -0.00007 0.00000 0.05528 0.05760 0.00284 D30 0.00250 0.00012 0.00000 -0.00904 -0.00992 -0.00741 D31 -3.13645 0.00000 0.00000 -0.00388 -0.00227 -3.13872 D32 3.13828 0.00013 0.00000 -0.00053 -0.00443 3.13386 D33 -0.00067 0.00001 0.00000 0.00463 0.00322 0.00254 D34 0.00399 -0.00008 0.00000 0.00052 0.00189 0.00588 D35 -3.13723 -0.00010 0.00000 -0.00726 -0.00514 3.14082 D36 3.13939 -0.00001 0.00000 0.01254 0.01147 -3.13233 D37 -0.00184 -0.00002 0.00000 0.00477 0.00444 0.00261 D38 0.03870 -0.00012 0.00000 -0.02919 -0.02636 0.01234 D39 -3.10541 -0.00001 0.00000 -0.03411 -0.03366 -3.13907 D40 -3.10325 -0.00010 0.00000 -0.02177 -0.01965 -3.12289 D41 0.03583 0.00001 0.00000 -0.02670 -0.02695 0.00888 D42 1.93745 0.00007 0.00000 0.37219 0.37219 2.30964 Item Value Threshold Converged? Maximum Force 0.001188 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.599191 0.001800 NO RMS Displacement 0.169817 0.001200 NO Predicted change in Energy=-9.373419D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.740469 0.045797 -1.111274 2 6 0 -0.475126 0.495773 -1.143986 3 6 0 -0.100753 1.837608 -1.656200 4 6 0 -1.003686 2.726356 -2.103370 5 1 0 0.349542 -1.336550 -0.278794 6 6 0 0.629118 -0.356863 -0.667016 7 6 0 1.325960 2.196068 -1.686900 8 6 0 2.275954 1.354266 -1.236474 9 6 0 1.917004 0.043544 -0.704929 10 1 0 1.572314 3.175610 -2.095530 11 1 0 3.332947 1.614244 -1.257565 12 1 0 2.727796 -0.591755 -0.353665 13 16 0 -5.603782 2.425882 -2.183533 14 8 0 -4.735081 1.394135 -1.791392 15 8 0 -6.706057 2.609364 -3.034305 16 1 0 -2.017478 -0.926299 -0.729911 17 1 0 -2.601242 0.610593 -1.455994 18 1 0 -2.065410 2.530242 -2.123609 19 1 0 -0.742736 3.703106 -2.477782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343370 0.000000 3 C 2.489217 1.484264 0.000000 4 C 2.951694 2.485014 1.343548 0.000000 5 H 2.640465 2.187702 3.489311 4.654837 0.000000 6 C 2.444268 1.474396 2.515333 3.772983 1.090259 7 C 3.789195 2.535679 1.471375 2.425263 3.926263 8 C 4.226041 2.883402 2.461407 3.659259 3.445099 9 C 3.679977 2.473775 2.862677 4.205180 2.131475 10 H 4.662512 3.504136 2.186872 2.614893 5.015505 11 H 5.312342 3.970553 3.463971 4.556157 4.308814 12 H 4.576663 3.473620 3.949569 5.291058 2.493275 13 S 4.662587 5.577552 5.559449 4.610595 7.295614 14 O 3.353845 4.401524 4.657461 3.974349 5.966405 15 O 5.909905 6.845807 6.791526 5.779045 8.540758 16 H 1.080344 2.138363 3.488700 4.031880 2.444298 17 H 1.085705 2.151954 2.792507 2.729053 3.726164 18 H 2.702383 2.761835 2.134969 1.079874 4.918071 19 H 4.029729 3.483908 2.137106 1.078109 5.605956 6 7 8 9 10 6 C 0.000000 7 C 2.836055 0.000000 8 C 2.442194 1.346849 0.000000 9 C 1.349226 2.438638 1.459239 0.000000 10 H 3.925383 1.089574 2.133162 3.444186 0.000000 11 H 3.397749 2.133271 1.088700 2.185726 2.497975 12 H 2.134903 3.393320 2.184150 1.088291 4.308396 13 S 6.992320 6.951315 8.008465 8.026457 7.215690 14 O 5.753682 6.114755 7.033075 6.874208 6.561203 15 O 8.258774 8.154729 9.245755 9.293363 8.350650 16 H 2.707893 4.673712 4.887857 4.052328 5.619358 17 H 3.463190 4.241457 4.938449 4.615213 4.940332 18 H 4.209219 3.435663 4.584471 4.904686 3.694635 19 H 4.652333 2.678835 4.021241 4.858972 2.404958 11 12 13 14 15 11 H 0.000000 12 H 2.459609 0.000000 13 S 9.021158 9.048190 0.000000 14 O 8.088665 7.855276 1.404606 0.000000 15 O 10.243469 10.316520 1.404453 2.627995 0.000000 16 H 5.946413 4.771908 5.119737 3.727804 6.308242 17 H 6.021734 5.573098 3.583270 2.297759 4.830699 18 H 5.543586 5.987855 3.540417 2.920317 4.729823 19 H 4.739563 5.916274 5.034645 4.662757 6.088283 16 17 18 19 16 H 0.000000 17 H 1.797225 0.000000 18 H 3.727248 2.101875 0.000000 19 H 5.109933 3.749897 1.802919 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 0.490816 -1.452565 -0.065682 2 6 0 1.617983 -0.722772 -0.026448 3 6 0 1.627082 0.761259 -0.001771 4 6 0 0.503676 1.498050 0.013091 5 1 0 2.923543 -2.478200 -0.021328 6 6 0 2.933744 -1.387997 -0.016894 7 6 0 2.928312 1.448044 -0.010197 8 6 0 4.088480 0.763935 -0.007667 9 6 0 4.091502 -0.695295 -0.003751 10 1 0 2.902945 2.537262 -0.021706 11 1 0 5.053892 1.267123 -0.014585 12 1 0 5.059600 -1.192432 0.000601 13 16 0 -3.890830 0.117228 0.211174 14 8 0 -2.781903 -0.736693 0.092776 15 8 0 -5.137973 0.316566 -0.403145 16 1 0 0.480415 -2.532830 -0.073643 17 1 0 -0.510538 -1.033550 -0.087427 18 1 0 -0.486001 1.066034 0.007560 19 1 0 0.498868 2.576006 0.030603 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9275390 0.2840428 0.2600523 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 304.5367903223 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 0.016608 -0.000314 -0.007742 Ang= 2.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142461340359E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9996 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 0.000253602 0.000277749 0.000499121 2 6 0.001667769 -0.001340240 0.000288978 3 6 -0.002161596 0.002834007 -0.002804383 4 6 -0.002825341 -0.000236608 0.000083767 5 1 0.000150109 0.000184215 -0.000039536 6 6 0.002029777 0.000764604 0.000633261 7 6 0.002031447 -0.002155543 0.001509202 8 6 0.000331485 -0.000568840 0.000125292 9 6 -0.002360930 -0.000346757 -0.000671900 10 1 0.000301284 -0.000144234 0.000330993 11 1 -0.000042702 -0.000246083 0.000224244 12 1 -0.000098223 0.000143395 0.000124152 13 16 -0.001649566 0.000695462 -0.000823511 14 8 0.001920525 -0.000641629 0.000327763 15 8 0.000269665 0.000112076 0.000372091 16 1 0.000344145 0.000050377 -0.000401737 17 1 0.000270927 0.000414147 0.000142175 18 1 -0.000363760 0.000145940 0.000203019 19 1 -0.000068617 0.000057963 -0.000122992 ------------------------------------------------------------------- Cartesian Forces: Max 0.002834007 RMS 0.001075521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003747699 RMS 0.000852591 Search for a saddle point. Step number 75 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 74 75 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00249 -0.00027 0.00551 0.00862 0.01018 Eigenvalues --- 0.01142 0.01364 0.01916 0.02028 0.02320 Eigenvalues --- 0.02367 0.02687 0.03011 0.03549 0.03704 Eigenvalues --- 0.05947 0.06592 0.08651 0.09349 0.10394 Eigenvalues --- 0.10482 0.10763 0.10926 0.10999 0.11323 Eigenvalues --- 0.11410 0.11958 0.14984 0.15365 0.16215 Eigenvalues --- 0.18611 0.24935 0.26245 0.26450 0.26556 Eigenvalues --- 0.27091 0.27503 0.27701 0.28019 0.28108 Eigenvalues --- 0.40579 0.41743 0.42933 0.45384 0.53621 Eigenvalues --- 0.60573 0.63255 0.66056 0.69444 0.72759 Eigenvalues --- 1.60730 Eigenvectors required to have negative eigenvalues: D29 D25 D26 R8 D20 1 0.57724 -0.51987 -0.51364 0.22004 -0.11192 A12 D19 A11 D27 D9 1 -0.09644 -0.09265 -0.07629 0.06619 -0.05862 RFO step: Lambda0=6.427873779D-05 Lambda=-6.89971512D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.762 Iteration 1 RMS(Cart)= 0.14724328 RMS(Int)= 0.02961606 Iteration 2 RMS(Cart)= 0.03126717 RMS(Int)= 0.00354737 Iteration 3 RMS(Cart)= 0.00522421 RMS(Int)= 0.00031283 Iteration 4 RMS(Cart)= 0.00008620 RMS(Int)= 0.00030507 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53860 -0.00106 0.00000 -0.00369 -0.00369 2.53491 R2 2.04156 -0.00028 0.00000 -0.00192 -0.00192 2.03964 R3 2.05169 -0.00004 0.00000 0.00072 0.00072 2.05241 R4 2.80485 0.00052 0.00000 0.00535 0.00508 2.80993 R5 2.78620 -0.00028 0.00000 -0.00115 -0.00123 2.78498 R6 2.53894 0.00211 0.00000 0.00101 0.00101 2.53995 R7 2.78050 0.00233 0.00000 0.00075 0.00057 2.78107 R8 8.80133 -0.00055 0.00000 -0.25004 -0.25004 8.55128 R9 2.04067 0.00033 0.00000 0.00157 0.00157 2.04224 R10 2.03733 0.00008 0.00000 0.00017 0.00017 2.03750 R11 2.06029 -0.00022 0.00000 -0.00010 -0.00010 2.06020 R12 2.54967 -0.00303 0.00000 -0.00446 -0.00427 2.54540 R13 2.54518 0.00042 0.00000 0.00009 0.00018 2.54536 R14 2.05900 -0.00019 0.00000 0.00029 0.00029 2.05928 R15 2.75756 -0.00102 0.00000 -0.00122 -0.00095 2.75661 R16 2.05734 -0.00010 0.00000 -0.00012 -0.00012 2.05722 R17 2.05657 -0.00012 0.00000 0.00023 0.00023 2.05680 R18 2.65432 0.00157 0.00000 0.00197 0.00197 2.65629 R19 2.65403 -0.00042 0.00000 -0.00568 -0.00568 2.64835 A1 2.15497 -0.00002 0.00000 0.00274 0.00274 2.15771 A2 2.17098 -0.00044 0.00000 -0.00684 -0.00684 2.16414 A3 1.95722 0.00047 0.00000 0.00411 0.00411 1.96133 A4 2.15172 -0.00139 0.00000 -0.00493 -0.00445 2.14727 A5 2.09886 -0.00029 0.00000 -0.00493 -0.00447 2.09439 A6 2.03257 0.00168 0.00000 0.00999 0.00891 2.04148 A7 2.14524 -0.00083 0.00000 -0.01694 -0.01653 2.12871 A8 2.06237 -0.00291 0.00000 -0.01349 -0.01439 2.04798 A9 1.23763 0.00079 0.00000 0.07770 0.07803 1.31565 A10 2.07551 0.00375 0.00000 0.03052 0.03099 2.10649 A11 0.90792 -0.00163 0.00000 -0.09465 -0.09456 0.81336 A12 2.98281 0.00213 0.00000 -0.06449 -0.06398 2.91884 A13 2.14941 0.00009 0.00000 0.00064 0.00063 2.15004 A14 2.15582 0.00006 0.00000 -0.00018 -0.00018 2.15564 A15 1.97795 -0.00014 0.00000 -0.00046 -0.00046 1.97749 A16 2.02950 -0.00001 0.00000 0.00070 0.00097 2.03047 A17 2.13434 0.00022 0.00000 -0.00095 -0.00150 2.13284 A18 2.11934 -0.00021 0.00000 0.00025 0.00052 2.11987 A19 2.12315 0.00063 0.00000 0.00823 0.00749 2.13064 A20 2.03318 0.00007 0.00000 0.00241 0.00277 2.03595 A21 2.12685 -0.00070 0.00000 -0.01062 -0.01027 2.11659 A22 2.10565 0.00021 0.00000 0.00058 0.00028 2.10593 A23 2.12830 0.00020 0.00000 0.00268 0.00280 2.13110 A24 2.04921 -0.00041 0.00000 -0.00319 -0.00307 2.04613 A25 2.10784 0.00017 0.00000 -0.00184 -0.00203 2.10581 A26 2.12802 -0.00008 0.00000 0.00124 0.00134 2.12936 A27 2.04728 -0.00009 0.00000 0.00063 0.00072 2.04800 A28 2.41959 0.00052 0.00000 0.00050 0.00050 2.42008 A29 2.15742 0.00118 0.00000 -0.03522 -0.03522 2.12221 D1 -3.13040 -0.00024 0.00000 0.01289 0.01282 -3.11758 D2 0.02002 -0.00042 0.00000 -0.00579 -0.00571 0.01430 D3 0.00500 -0.00013 0.00000 0.01457 0.01449 0.01949 D4 -3.12777 -0.00031 0.00000 -0.00411 -0.00403 -3.13180 D5 0.02644 0.00004 0.00000 -0.10419 -0.10412 -0.07768 D6 -3.10216 -0.00022 0.00000 -0.11277 -0.11284 3.06818 D7 0.05127 -0.00034 0.00000 -0.10608 -0.10556 -0.05429 D8 -3.12366 0.00021 0.00000 -0.08623 -0.08618 3.07334 D9 0.03092 -0.00005 0.00000 -0.09481 -0.09489 -0.06398 D10 -3.09884 -0.00017 0.00000 -0.08812 -0.08761 3.09674 D11 -0.02230 0.00006 0.00000 0.07248 0.07275 0.05045 D12 3.11898 0.00002 0.00000 0.07541 0.07584 -3.08837 D13 3.12753 -0.00010 0.00000 0.05510 0.05539 -3.10027 D14 -0.01437 -0.00014 0.00000 0.05804 0.05847 0.04410 D15 -0.00070 -0.00005 0.00000 -0.00737 -0.00727 -0.00796 D16 -3.14110 -0.00016 0.00000 -0.01421 -0.01410 3.12798 D17 3.12782 0.00016 0.00000 0.00095 0.00140 3.12922 D18 -0.01259 0.00006 0.00000 -0.00588 -0.00544 -0.01803 D19 -0.03046 0.00036 0.00000 -0.00811 -0.00866 -0.03912 D20 3.11231 0.00025 0.00000 -0.01494 -0.01549 3.09682 D21 -0.02767 0.00016 0.00000 0.07506 0.07506 0.04739 D22 3.11072 0.00023 0.00000 0.08190 0.08179 -3.09068 D23 3.12638 -0.00005 0.00000 0.06718 0.06682 -3.08999 D24 -0.01842 0.00002 0.00000 0.07401 0.07355 0.05513 D25 3.04310 -0.00009 0.00000 0.06165 0.06203 3.10513 D26 -0.10171 -0.00002 0.00000 0.06849 0.06877 -0.03294 D27 3.07837 -0.00026 0.00000 0.28104 0.28136 -2.92346 D28 -0.08967 0.00009 0.00000 0.28081 0.28048 0.19082 D29 0.00284 0.00006 0.00000 0.29224 0.29225 0.29510 D30 -0.00741 0.00016 0.00000 0.00417 0.00443 -0.00299 D31 -3.13872 -0.00005 0.00000 -0.00018 -0.00022 -3.13894 D32 3.13386 0.00011 0.00000 0.00725 0.00766 3.14152 D33 0.00254 -0.00010 0.00000 0.00290 0.00302 0.00557 D34 0.00588 -0.00007 0.00000 -0.01168 -0.01206 -0.00618 D35 3.14082 0.00006 0.00000 0.00130 0.00107 -3.14130 D36 -3.13233 -0.00015 0.00000 -0.01891 -0.01912 3.13173 D37 0.00261 -0.00002 0.00000 -0.00593 -0.00600 -0.00339 D38 0.01234 -0.00005 0.00000 -0.02966 -0.02985 -0.01751 D39 -3.13907 0.00015 0.00000 -0.02550 -0.02541 3.11870 D40 -3.12289 -0.00018 0.00000 -0.04208 -0.04237 3.11792 D41 0.00888 0.00002 0.00000 -0.03793 -0.03794 -0.02906 D42 2.30964 0.00015 0.00000 0.39680 0.39680 2.70644 Item Value Threshold Converged? Maximum Force 0.003748 0.000450 NO RMS Force 0.000853 0.000300 NO Maximum Displacement 0.652218 0.001800 NO RMS Displacement 0.148166 0.001200 NO Predicted change in Energy=-5.018751D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.727433 0.035789 -0.928382 2 6 0 -0.469960 0.474073 -1.089830 3 6 0 -0.144149 1.825454 -1.617701 4 6 0 -1.096706 2.668485 -2.051858 5 1 0 0.415616 -1.395604 -0.378362 6 6 0 0.664969 -0.393000 -0.726449 7 6 0 1.275233 2.212531 -1.654663 8 6 0 2.256695 1.368808 -1.281665 9 6 0 1.943017 0.023348 -0.813418 10 1 0 1.497624 3.222785 -1.997343 11 1 0 3.306755 1.654778 -1.308579 12 1 0 2.778892 -0.620618 -0.546477 13 16 0 -5.416655 2.524219 -2.528671 14 8 0 -4.658336 1.580149 -1.814853 15 8 0 -6.662857 2.609437 -3.164105 16 1 0 -1.975168 -0.934701 -0.526229 17 1 0 -2.609954 0.615637 -1.182394 18 1 0 -2.148912 2.421933 -2.053433 19 1 0 -0.889855 3.657616 -2.427813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341416 0.000000 3 C 2.486936 1.486953 0.000000 4 C 2.931058 2.476641 1.344083 0.000000 5 H 2.635160 2.187721 3.496357 4.648067 0.000000 6 C 2.438898 1.473745 2.523993 3.772651 1.090209 7 C 3.779113 2.527246 1.471679 2.447806 3.922566 8 C 4.216044 2.876108 2.466880 3.677997 3.442019 9 C 3.672271 2.470225 2.872406 4.215495 2.129706 10 H 4.658392 3.500055 2.189082 2.653445 5.012121 11 H 5.301766 3.963015 3.468922 4.579359 4.304511 12 H 4.569868 3.471113 3.959161 5.301380 2.492777 13 S 4.729013 5.544651 5.396060 4.348577 7.348757 14 O 3.429442 4.392216 4.525145 3.731736 6.055048 15 O 5.998377 6.871271 6.745335 5.676496 8.596830 16 H 1.079329 2.137275 3.487463 4.010260 2.439293 17 H 1.086089 2.146668 2.780890 2.694452 3.720972 18 H 2.671529 2.746192 2.136522 1.080707 4.894513 19 H 4.008424 3.478714 2.137563 1.078198 5.607097 6 7 8 9 10 6 C 0.000000 7 C 2.832454 0.000000 8 C 2.438406 1.346947 0.000000 9 C 1.346965 2.438473 1.458736 0.000000 10 H 3.922039 1.089725 2.127350 3.440414 0.000000 11 H 3.392831 2.134934 1.088636 2.183238 2.491184 12 H 2.133746 3.393494 2.184263 1.088411 4.303302 13 S 6.981714 6.755917 7.859409 7.959976 6.969760 14 O 5.780616 5.969323 6.938776 6.855973 6.373963 15 O 8.285760 8.090069 9.200062 9.288414 8.266255 16 H 2.702564 4.662998 4.877039 4.043824 5.613302 17 H 3.456929 4.227031 4.925586 4.606137 4.932906 18 H 4.195553 3.453641 4.595005 4.902523 3.733863 19 H 4.660430 2.715444 4.056239 4.882554 2.464637 11 12 13 14 15 11 H 0.000000 12 H 2.457003 0.000000 13 S 8.851126 8.999227 0.000000 14 O 7.981514 7.859041 1.405650 0.000000 15 O 10.185652 10.316581 1.401448 2.626407 0.000000 16 H 5.934323 4.764467 5.274252 3.896718 6.441562 17 H 6.008593 5.565284 3.651400 2.350778 4.932386 18 H 5.559463 5.984253 3.303704 2.657580 4.652359 19 H 4.782842 5.941584 4.667621 4.346613 5.913405 16 17 18 19 16 H 0.000000 17 H 1.799181 0.000000 18 H 3.691820 2.057663 0.000000 19 H 5.087564 3.709913 1.803413 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 0.571237 -1.561313 0.127337 2 6 0 1.644661 -0.763067 0.027522 3 6 0 1.556524 0.721001 0.055885 4 6 0 0.376430 1.363101 0.096435 5 1 0 3.039055 -2.437722 -0.165663 6 6 0 2.989780 -1.350276 -0.105764 7 6 0 2.820891 1.473768 0.032266 8 6 0 4.016342 0.861174 -0.067190 9 6 0 4.102697 -0.592722 -0.148692 10 1 0 2.745308 2.558570 0.102916 11 1 0 4.951893 1.417569 -0.084428 12 1 0 5.094399 -1.029729 -0.249638 13 16 0 -3.814797 0.204974 0.046697 14 8 0 -2.741662 -0.682070 0.240049 15 8 0 -5.152234 0.163535 -0.369960 16 1 0 0.626071 -2.639246 0.129370 17 1 0 -0.448525 -1.199022 0.219100 18 1 0 -0.575472 0.851481 0.103776 19 1 0 0.283829 2.436794 0.129913 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9709366 0.2892630 0.2647570 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 305.3296416984 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.005071 -0.000187 -0.005964 Ang= 0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.145320695166E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9996 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 -0.002491855 -0.000230681 0.000176212 2 6 0.002864407 -0.000467980 0.000450760 3 6 -0.002470951 -0.000068311 -0.000813804 4 6 0.001099444 0.000998968 -0.000027319 5 1 -0.000000584 0.000077958 -0.000004502 6 6 0.000461605 0.000040264 0.000315311 7 6 0.000840989 0.000527445 0.000525445 8 6 -0.000154825 -0.000569820 0.000771516 9 6 0.000007450 -0.000086376 -0.000718681 10 1 -0.000508561 -0.000054621 -0.000402463 11 1 -0.000084575 0.000024707 -0.000222921 12 1 -0.000035039 0.000161940 0.000167406 13 16 0.001352269 -0.000412798 0.000934324 14 8 0.001785418 0.000068117 0.000179553 15 8 -0.002314884 0.000409472 -0.001194636 16 1 0.000130190 -0.000373390 -0.000414471 17 1 -0.000196335 0.000337180 0.000203270 18 1 -0.000452583 -0.000179557 0.000293380 19 1 0.000168418 -0.000202517 -0.000218380 ------------------------------------------------------------------- Cartesian Forces: Max 0.002864407 RMS 0.000853259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002625013 RMS 0.000504267 Search for a saddle point. Step number 76 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 75 76 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00221 -0.00010 0.00535 0.00885 0.01009 Eigenvalues --- 0.01150 0.01366 0.01918 0.02027 0.02312 Eigenvalues --- 0.02371 0.02690 0.03009 0.03578 0.03683 Eigenvalues --- 0.05857 0.06599 0.08650 0.09353 0.10391 Eigenvalues --- 0.10480 0.10766 0.10925 0.11001 0.11322 Eigenvalues --- 0.11406 0.11909 0.14986 0.15374 0.16125 Eigenvalues --- 0.18616 0.24907 0.26245 0.26448 0.26556 Eigenvalues --- 0.27079 0.27502 0.27700 0.28019 0.28108 Eigenvalues --- 0.40562 0.41732 0.42922 0.45401 0.53617 Eigenvalues --- 0.60560 0.63261 0.66052 0.69454 0.72758 Eigenvalues --- 1.60841 Eigenvectors required to have negative eigenvalues: D29 D25 D26 R8 D20 1 0.52414 -0.51510 -0.50926 0.27502 -0.14208 D19 D28 A12 D6 D9 1 -0.12535 -0.10719 -0.08534 -0.07845 -0.07545 RFO step: Lambda0=8.582654594D-05 Lambda=-4.06079076D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.761 Iteration 1 RMS(Cart)= 0.10326505 RMS(Int)= 0.02364879 Iteration 2 RMS(Cart)= 0.02427197 RMS(Int)= 0.00229285 Iteration 3 RMS(Cart)= 0.00306892 RMS(Int)= 0.00109448 Iteration 4 RMS(Cart)= 0.00002623 RMS(Int)= 0.00109427 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00109427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53491 0.00248 0.00000 0.00251 0.00251 2.53742 R2 2.03964 0.00015 0.00000 0.00033 0.00033 2.03997 R3 2.05241 0.00029 0.00000 0.00056 0.00056 2.05297 R4 2.80993 0.00067 0.00000 -0.00078 -0.00082 2.80911 R5 2.78498 0.00026 0.00000 0.00057 0.00040 2.78538 R6 2.53995 -0.00021 0.00000 -0.00048 -0.00048 2.53947 R7 2.78107 0.00020 0.00000 0.00113 0.00116 2.78223 R8 8.55128 -0.00082 0.00000 -0.27209 -0.27209 8.27919 R9 2.04224 0.00048 0.00000 0.00366 0.00366 2.04590 R10 2.03750 -0.00008 0.00000 -0.00104 -0.00104 2.03646 R11 2.06020 -0.00007 0.00000 -0.00032 -0.00032 2.05988 R12 2.54540 -0.00013 0.00000 0.00096 0.00091 2.54631 R13 2.54536 0.00020 0.00000 -0.00002 0.00011 2.54547 R14 2.05928 -0.00003 0.00000 -0.00059 -0.00059 2.05869 R15 2.75661 -0.00027 0.00000 0.00057 0.00068 2.75730 R16 2.05722 -0.00007 0.00000 -0.00006 -0.00006 2.05716 R17 2.05680 -0.00008 0.00000 0.00001 0.00001 2.05681 R18 2.65629 0.00065 0.00000 0.00164 0.00164 2.65793 R19 2.64835 0.00263 0.00000 0.00574 0.00574 2.65410 A1 2.15771 -0.00016 0.00000 -0.00016 -0.00016 2.15754 A2 2.16414 0.00000 0.00000 -0.00331 -0.00331 2.16083 A3 1.96133 0.00016 0.00000 0.00347 0.00347 1.96481 A4 2.14727 -0.00080 0.00000 -0.00325 -0.00304 2.14423 A5 2.09439 0.00072 0.00000 0.00740 0.00757 2.10196 A6 2.04148 0.00008 0.00000 -0.00422 -0.00463 2.03685 A7 2.12871 0.00095 0.00000 0.01291 0.01310 2.14180 A8 2.04798 -0.00028 0.00000 0.00357 0.00228 2.05026 A9 1.31565 0.00013 0.00000 0.06043 0.05941 1.37506 A10 2.10649 -0.00067 0.00000 -0.01644 -0.01541 2.09108 A11 0.81336 0.00082 0.00000 -0.04712 -0.04568 0.76768 A12 2.91884 0.00015 0.00000 -0.06572 -0.06477 2.85406 A13 2.15004 -0.00014 0.00000 -0.00436 -0.00436 2.14568 A14 2.15564 -0.00009 0.00000 0.00096 0.00096 2.15660 A15 1.97749 0.00023 0.00000 0.00339 0.00339 1.98088 A16 2.03047 0.00001 0.00000 0.00030 0.00057 2.03105 A17 2.13284 -0.00005 0.00000 -0.00069 -0.00129 2.13155 A18 2.11987 0.00004 0.00000 0.00036 0.00061 2.12048 A19 2.13064 -0.00003 0.00000 -0.00413 -0.00434 2.12631 A20 2.03595 -0.00054 0.00000 -0.00336 -0.00329 2.03266 A21 2.11659 0.00057 0.00000 0.00753 0.00758 2.12417 A22 2.10593 0.00022 0.00000 0.00021 0.00012 2.10605 A23 2.13110 -0.00024 0.00000 -0.00150 -0.00146 2.12964 A24 2.04613 0.00001 0.00000 0.00133 0.00136 2.04749 A25 2.10581 0.00006 0.00000 0.00107 0.00080 2.10661 A26 2.12936 0.00003 0.00000 -0.00035 -0.00021 2.12914 A27 2.04800 -0.00009 0.00000 -0.00072 -0.00059 2.04742 A28 2.42008 0.00064 0.00000 -0.01313 -0.01313 2.40695 A29 2.12221 0.00145 0.00000 -0.03284 -0.03284 2.08937 D1 -3.11758 -0.00050 0.00000 -0.00250 -0.00236 -3.11994 D2 0.01430 -0.00040 0.00000 -0.01146 -0.01160 0.00270 D3 0.01949 -0.00032 0.00000 -0.00253 -0.00239 0.01710 D4 -3.13180 -0.00022 0.00000 -0.01150 -0.01164 3.13974 D5 -0.07768 0.00004 0.00000 -0.07759 -0.07663 -0.15431 D6 3.06818 0.00005 0.00000 -0.08883 -0.09065 2.97753 D7 -0.05429 0.00003 0.00000 -0.06313 -0.06019 -0.11447 D8 3.07334 -0.00007 0.00000 -0.06894 -0.06777 3.00557 D9 -0.06398 -0.00005 0.00000 -0.08018 -0.08179 -0.14577 D10 3.09674 -0.00008 0.00000 -0.05448 -0.05133 3.04541 D11 0.05045 -0.00007 0.00000 0.05841 0.05901 0.10946 D12 -3.08837 -0.00009 0.00000 0.07063 0.07186 -3.01650 D13 -3.10027 0.00002 0.00000 0.04998 0.05032 -3.04995 D14 0.04410 0.00000 0.00000 0.06220 0.06317 0.10727 D15 -0.00796 0.00013 0.00000 0.00278 0.00320 -0.00476 D16 3.12798 0.00016 0.00000 0.00052 0.00094 3.12892 D17 3.12922 0.00012 0.00000 0.01444 0.01758 -3.13639 D18 -0.01803 0.00015 0.00000 0.01218 0.01532 -0.00271 D19 -0.03912 0.00017 0.00000 -0.01836 -0.02193 -0.06105 D20 3.09682 0.00019 0.00000 -0.02062 -0.02419 3.07263 D21 0.04739 0.00002 0.00000 0.05133 0.05247 0.09986 D22 -3.09068 -0.00014 0.00000 0.03785 0.03851 -3.05217 D23 -3.08999 0.00002 0.00000 0.04017 0.03880 -3.05118 D24 0.05513 -0.00014 0.00000 0.02669 0.02485 0.07997 D25 3.10513 0.00006 0.00000 -0.03854 -0.03598 3.06915 D26 -0.03294 -0.00010 0.00000 -0.05203 -0.04994 -0.08288 D27 -2.92346 0.00002 0.00000 0.23476 0.23657 -2.68689 D28 0.19082 0.00007 0.00000 0.21687 0.21561 0.40643 D29 0.29510 -0.00001 0.00000 0.31586 0.31531 0.61041 D30 -0.00299 0.00009 0.00000 -0.01015 -0.01018 -0.01317 D31 -3.13894 -0.00007 0.00000 -0.00985 -0.01023 3.13401 D32 3.14152 0.00008 0.00000 0.00270 0.00333 -3.13834 D33 0.00557 -0.00009 0.00000 0.00299 0.00327 0.00884 D34 -0.00618 0.00007 0.00000 0.00160 0.00163 -0.00455 D35 -3.14130 -0.00013 0.00000 -0.00570 -0.00603 3.13585 D36 3.13173 0.00023 0.00000 0.01568 0.01629 -3.13516 D37 -0.00339 0.00004 0.00000 0.00838 0.00863 0.00524 D38 -0.01751 -0.00013 0.00000 -0.02388 -0.02444 -0.04195 D39 3.11870 0.00002 0.00000 -0.02416 -0.02439 3.09431 D40 3.11792 0.00005 0.00000 -0.01693 -0.01714 3.10078 D41 -0.02906 0.00021 0.00000 -0.01721 -0.01709 -0.04614 D42 2.70644 0.00012 0.00000 0.33972 0.33972 3.04616 Item Value Threshold Converged? Maximum Force 0.002625 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.420223 0.001800 NO RMS Displacement 0.106670 0.001200 NO Predicted change in Energy=-2.257362D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.726936 0.009068 -0.805685 2 6 0 -0.481120 0.442587 -1.056611 3 6 0 -0.192248 1.795628 -1.600272 4 6 0 -1.155590 2.621380 -2.042974 5 1 0 0.461084 -1.440003 -0.459841 6 6 0 0.680524 -0.419505 -0.773879 7 6 0 1.214595 2.228527 -1.632416 8 6 0 2.221007 1.398860 -1.295946 9 6 0 1.947220 0.028042 -0.877776 10 1 0 1.400032 3.253171 -1.952624 11 1 0 3.262615 1.714050 -1.323634 12 1 0 2.803236 -0.608523 -0.661744 13 16 0 -5.237012 2.507927 -2.751044 14 8 0 -4.567860 1.711786 -1.804109 15 8 0 -6.552034 2.707336 -3.202197 16 1 0 -1.949642 -0.963290 -0.393066 17 1 0 -2.620737 0.598107 -0.991113 18 1 0 -2.205476 2.357127 -2.038198 19 1 0 -0.962843 3.608843 -2.429098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342744 0.000000 3 C 2.485646 1.486517 0.000000 4 C 2.946438 2.484946 1.343830 0.000000 5 H 2.647045 2.188157 3.492383 4.649169 0.000000 6 C 2.445516 1.473959 2.520212 3.772121 1.090041 7 C 3.776519 2.529147 1.472291 2.437348 3.924389 8 C 4.214040 2.876322 2.464515 3.667970 3.443188 9 C 3.674913 2.469952 2.867697 4.208386 2.130358 10 H 4.649474 3.498707 2.187222 2.634108 5.013572 11 H 5.298194 3.962760 3.466881 4.567410 4.306131 12 H 4.574341 3.470986 3.953947 5.292671 2.493552 13 S 4.727511 5.454837 5.223150 4.143941 7.300964 14 O 3.459328 4.344084 4.381160 3.539492 6.085319 15 O 6.025404 6.825586 6.621500 5.520218 8.596788 16 H 1.079506 2.138537 3.486748 4.025242 2.458316 17 H 1.086384 2.146261 2.775372 2.710480 3.732796 18 H 2.694711 2.757241 2.135450 1.082642 4.901015 19 H 4.022151 3.484388 2.137410 1.077649 5.603249 6 7 8 9 10 6 C 0.000000 7 C 2.834500 0.000000 8 C 2.439691 1.347006 0.000000 9 C 1.347447 2.438925 1.459098 0.000000 10 H 3.923733 1.089410 2.131594 3.443279 0.000000 11 H 3.394331 2.134109 1.088604 2.184416 2.496745 12 H 2.134059 3.393352 2.184214 1.088415 4.306742 13 S 6.891754 6.553825 7.679152 7.827653 6.726308 14 O 5.757544 5.808036 6.815047 6.792596 6.165522 15 O 8.245226 7.938136 9.072604 9.209716 8.068131 16 H 2.712654 4.662198 4.877423 4.050089 5.606343 17 H 3.461365 4.216552 4.916971 4.604786 4.913294 18 H 4.199664 3.446459 4.589440 4.900622 3.716168 19 H 4.654889 2.698372 4.037940 4.867978 2.436537 11 12 13 14 15 11 H 0.000000 12 H 2.458347 0.000000 13 S 8.655137 8.872600 0.000000 14 O 7.845202 7.811651 1.406518 0.000000 15 O 10.042059 10.245482 1.404488 2.623493 0.000000 16 H 5.933105 4.773667 5.330686 4.000268 6.522785 17 H 5.997477 5.566320 3.686417 2.385903 4.979241 18 H 5.551952 5.981379 3.117868 2.460106 4.513326 19 H 4.760965 5.923940 4.425402 4.121357 5.713970 16 17 18 19 16 H 0.000000 17 H 1.801663 0.000000 18 H 3.714442 2.088774 0.000000 19 H 5.101334 3.725714 1.806581 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 0.617082 -1.650905 0.226929 2 6 0 1.641597 -0.802117 0.045572 3 6 0 1.482377 0.675201 0.089334 4 6 0 0.280942 1.275026 0.140709 5 1 0 3.101083 -2.393993 -0.306368 6 6 0 3.003784 -1.314889 -0.186954 7 6 0 2.708137 1.490769 0.087399 8 6 0 3.927705 0.939853 -0.066127 9 6 0 4.077470 -0.502013 -0.232139 10 1 0 2.576299 2.565571 0.206702 11 1 0 4.835608 1.540453 -0.073291 12 1 0 5.083270 -0.883858 -0.397095 13 16 0 -3.716603 0.209870 -0.098717 14 8 0 -2.688808 -0.639426 0.349195 15 8 0 -5.108543 0.156696 -0.278332 16 1 0 0.722055 -2.725248 0.216900 17 1 0 -0.406754 -1.333534 0.403749 18 1 0 -0.651642 0.725184 0.149412 19 1 0 0.149980 2.343802 0.184225 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9387516 0.2987137 0.2729821 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 306.4270416598 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.003827 0.000111 -0.004384 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146010181941E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9996 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 -0.000573927 0.000145878 -0.000249496 2 6 0.001183137 -0.000263122 -0.000033591 3 6 -0.001794536 0.002180989 0.000332248 4 6 -0.000971349 -0.000928279 0.000181264 5 1 -0.000041259 0.000051759 -0.000205041 6 6 0.000358411 0.000349007 0.000838650 7 6 0.001325497 -0.001416638 -0.000331224 8 6 0.000058258 -0.000217990 0.000168524 9 6 -0.000502412 -0.000019312 -0.000580261 10 1 0.000126804 -0.000031059 0.000158261 11 1 -0.000032972 -0.000086725 0.000040709 12 1 -0.000050355 0.000129055 0.000126624 13 16 -0.001295601 -0.000351268 0.000135672 14 8 0.002000681 -0.000030152 0.000064420 15 8 -0.000090330 0.000324517 -0.000351881 16 1 0.000200178 -0.000079498 -0.000401877 17 1 0.000092773 0.000252913 0.000144627 18 1 -0.000021602 0.000018191 0.000043150 19 1 0.000028605 -0.000028269 -0.000080779 ------------------------------------------------------------------- Cartesian Forces: Max 0.002180989 RMS 0.000646396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001970372 RMS 0.000473718 Search for a saddle point. Step number 77 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 76 77 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00166 0.00035 0.00538 0.00893 0.01016 Eigenvalues --- 0.01204 0.01348 0.01917 0.02018 0.02294 Eigenvalues --- 0.02376 0.02705 0.03003 0.03605 0.03660 Eigenvalues --- 0.05742 0.06615 0.08647 0.09289 0.10341 Eigenvalues --- 0.10471 0.10760 0.10918 0.11000 0.11298 Eigenvalues --- 0.11367 0.11713 0.14756 0.15251 0.15780 Eigenvalues --- 0.18607 0.24899 0.26234 0.26445 0.26556 Eigenvalues --- 0.27072 0.27497 0.27693 0.28010 0.28108 Eigenvalues --- 0.40515 0.41728 0.42901 0.45357 0.53606 Eigenvalues --- 0.60497 0.63244 0.66044 0.69423 0.72754 Eigenvalues --- 1.60655 Eigenvectors required to have negative eigenvalues: D25 D26 R8 D29 D42 1 0.48532 0.47737 -0.38837 -0.38337 0.24084 D28 D20 D19 D27 D10 1 0.23010 0.15911 0.14734 0.08542 -0.08352 RFO step: Lambda0=1.830631405D-04 Lambda=-2.10028489D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07001440 RMS(Int)= 0.00308407 Iteration 2 RMS(Cart)= 0.00319884 RMS(Int)= 0.00100193 Iteration 3 RMS(Cart)= 0.00005820 RMS(Int)= 0.00100099 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00100099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53742 0.00006 0.00000 -0.00292 -0.00292 2.53450 R2 2.03997 -0.00012 0.00000 -0.00067 -0.00067 2.03930 R3 2.05297 0.00004 0.00000 -0.00104 -0.00104 2.05193 R4 2.80911 -0.00037 0.00000 0.00089 0.00080 2.80991 R5 2.78538 -0.00029 0.00000 0.00047 0.00052 2.78590 R6 2.53947 0.00007 0.00000 -0.00004 -0.00004 2.53943 R7 2.78223 0.00111 0.00000 -0.00075 -0.00080 2.78143 R8 8.27919 -0.00061 0.00000 0.11379 0.11379 8.39298 R9 2.04590 0.00002 0.00000 -0.00090 -0.00090 2.04500 R10 2.03646 0.00001 0.00000 0.00055 0.00055 2.03702 R11 2.05988 -0.00010 0.00000 -0.00014 -0.00014 2.05974 R12 2.54631 -0.00068 0.00000 0.00002 0.00010 2.54640 R13 2.54547 0.00008 0.00000 0.00005 0.00003 2.54551 R14 2.05869 -0.00005 0.00000 0.00011 0.00011 2.05879 R15 2.75730 -0.00041 0.00000 0.00009 0.00012 2.75742 R16 2.05716 -0.00006 0.00000 -0.00002 -0.00002 2.05715 R17 2.05681 -0.00009 0.00000 0.00011 0.00011 2.05692 R18 2.65793 0.00079 0.00000 -0.00032 -0.00032 2.65761 R19 2.65410 0.00024 0.00000 -0.00484 -0.00484 2.64926 A1 2.15754 -0.00014 0.00000 0.00092 0.00092 2.15846 A2 2.16083 -0.00013 0.00000 0.00012 0.00012 2.16095 A3 1.96481 0.00027 0.00000 -0.00103 -0.00103 1.96378 A4 2.14423 -0.00108 0.00000 0.00000 0.00010 2.14432 A5 2.10196 0.00029 0.00000 -0.00021 -0.00008 2.10189 A6 2.03685 0.00079 0.00000 0.00014 -0.00009 2.03676 A7 2.14180 -0.00101 0.00000 -0.01060 -0.01084 2.13096 A8 2.05026 -0.00096 0.00000 0.00010 0.00050 2.05077 A9 1.37506 -0.00060 0.00000 -0.03894 -0.03800 1.33707 A10 2.09108 0.00197 0.00000 0.01041 0.01023 2.10131 A11 0.76768 -0.00041 0.00000 0.02975 0.02893 0.79661 A12 2.85406 0.00158 0.00000 0.03212 0.02831 2.88237 A13 2.14568 0.00002 0.00000 0.00259 0.00259 2.14827 A14 2.15660 -0.00003 0.00000 -0.00068 -0.00068 2.15592 A15 1.98088 0.00001 0.00000 -0.00190 -0.00190 1.97897 A16 2.03105 -0.00004 0.00000 0.00014 0.00009 2.03114 A17 2.13155 -0.00006 0.00000 -0.00096 -0.00087 2.13068 A18 2.12048 0.00010 0.00000 0.00087 0.00083 2.12131 A19 2.12631 0.00013 0.00000 -0.00016 -0.00029 2.12602 A20 2.03266 0.00009 0.00000 0.00376 0.00381 2.03647 A21 2.12417 -0.00022 0.00000 -0.00353 -0.00348 2.12069 A22 2.10605 0.00008 0.00000 -0.00002 -0.00006 2.10600 A23 2.12964 0.00004 0.00000 0.00087 0.00088 2.13052 A24 2.04749 -0.00012 0.00000 -0.00085 -0.00083 2.04666 A25 2.10661 0.00005 0.00000 0.00061 0.00067 2.10728 A26 2.12914 0.00002 0.00000 -0.00042 -0.00045 2.12869 A27 2.04742 -0.00006 0.00000 -0.00019 -0.00022 2.04719 A28 2.40695 0.00112 0.00000 0.00259 0.00259 2.40954 A29 2.08937 0.00196 0.00000 0.02394 0.02394 2.11331 D1 -3.11994 -0.00040 0.00000 0.00519 0.00511 -3.11483 D2 0.00270 -0.00027 0.00000 0.00097 0.00105 0.00375 D3 0.01710 -0.00026 0.00000 0.00677 0.00669 0.02379 D4 3.13974 -0.00014 0.00000 0.00255 0.00263 -3.14082 D5 -0.15431 0.00005 0.00000 0.00499 0.00419 -0.15013 D6 2.97753 0.00038 0.00000 -0.00579 -0.00428 2.97326 D7 -0.11447 0.00006 0.00000 0.03533 0.03291 -0.08157 D8 3.00557 -0.00007 0.00000 0.00907 0.00811 3.01368 D9 -0.14577 0.00026 0.00000 -0.00172 -0.00036 -0.14613 D10 3.04541 -0.00006 0.00000 0.03941 0.03683 3.08224 D11 0.10946 -0.00004 0.00000 0.00876 0.00823 0.11769 D12 -3.01650 -0.00026 0.00000 0.00523 0.00417 -3.01233 D13 -3.04995 0.00006 0.00000 0.00479 0.00441 -3.04554 D14 0.10727 -0.00016 0.00000 0.00126 0.00035 0.10762 D15 -0.00476 0.00015 0.00000 -0.00057 -0.00102 -0.00578 D16 3.12892 0.00017 0.00000 0.00043 -0.00001 3.12891 D17 -3.13639 -0.00017 0.00000 0.01051 0.00774 -3.12865 D18 -0.00271 -0.00015 0.00000 0.01152 0.00875 0.00604 D19 -0.06105 0.00011 0.00000 -0.04129 -0.03808 -0.09913 D20 3.07263 0.00013 0.00000 -0.04029 -0.03707 3.03556 D21 0.09986 -0.00022 0.00000 -0.00172 -0.00270 0.09716 D22 -3.05217 -0.00012 0.00000 0.00590 0.00536 -3.04681 D23 -3.05118 0.00008 0.00000 -0.01230 -0.01114 -3.06232 D24 0.07997 0.00018 0.00000 -0.00468 -0.00307 0.07690 D25 3.06915 -0.00002 0.00000 -0.16349 -0.16553 2.90362 D26 -0.08288 0.00008 0.00000 -0.15588 -0.15747 -0.24035 D27 -2.68689 0.00010 0.00000 -0.08784 -0.08930 -2.77619 D28 0.40643 0.00003 0.00000 -0.12346 -0.12228 0.28415 D29 0.61041 0.00001 0.00000 0.05929 0.05957 0.66998 D30 -0.01317 0.00012 0.00000 0.00238 0.00233 -0.01084 D31 3.13401 0.00003 0.00000 0.00319 0.00350 3.13751 D32 -3.13834 -0.00011 0.00000 -0.00132 -0.00193 -3.14027 D33 0.00884 -0.00020 0.00000 -0.00051 -0.00076 0.00808 D34 -0.00455 0.00004 0.00000 0.00547 0.00553 0.00098 D35 3.13585 0.00007 0.00000 0.00979 0.01009 -3.13724 D36 -3.13516 -0.00006 0.00000 -0.00259 -0.00296 -3.13812 D37 0.00524 -0.00004 0.00000 0.00173 0.00160 0.00684 D38 -0.04195 -0.00002 0.00000 -0.00590 -0.00541 -0.04736 D39 3.09431 0.00007 0.00000 -0.00667 -0.00653 3.08779 D40 3.10078 -0.00004 0.00000 -0.01003 -0.00976 3.09102 D41 -0.04614 0.00005 0.00000 -0.01080 -0.01088 -0.05702 D42 3.04616 0.00000 0.00000 -0.15544 -0.15544 2.89072 Item Value Threshold Converged? Maximum Force 0.001970 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 0.256362 0.001800 NO RMS Displacement 0.069785 0.001200 NO Predicted change in Energy=-2.268356D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.732965 0.038395 -0.875217 2 6 0 -0.477892 0.457611 -1.094002 3 6 0 -0.160383 1.805221 -1.636330 4 6 0 -1.113507 2.630318 -2.101727 5 1 0 0.429487 -1.430833 -0.461899 6 6 0 0.667126 -0.412895 -0.770704 7 6 0 1.249904 2.226418 -1.627461 8 6 0 2.238004 1.391364 -1.252207 9 6 0 1.939939 0.024323 -0.838065 10 1 0 1.457147 3.248640 -1.942180 11 1 0 3.281961 1.699666 -1.240255 12 1 0 2.783796 -0.618925 -0.595340 13 16 0 -5.326655 2.515332 -2.615383 14 8 0 -4.597562 1.663120 -1.766873 15 8 0 -6.632376 2.622126 -3.114467 16 1 0 -1.977413 -0.927236 -0.460044 17 1 0 -2.615187 0.632707 -1.093190 18 1 0 -2.163822 2.370183 -2.117708 19 1 0 -0.910785 3.615584 -2.489175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341200 0.000000 3 C 2.484750 1.486938 0.000000 4 C 2.933619 2.477937 1.343810 0.000000 5 H 2.646822 2.188404 3.492747 4.643578 0.000000 6 C 2.444386 1.474235 2.520737 3.768742 1.089968 7 C 3.775026 2.529533 1.471868 2.444131 3.925188 8 C 4.212036 2.876285 2.463958 3.672781 3.443852 9 C 3.673119 2.469645 2.867085 4.208513 2.130832 10 H 4.649828 3.500519 2.189385 2.648781 5.014458 11 H 5.295523 3.962397 3.466663 4.574755 4.306097 12 H 4.572913 3.470764 3.953269 5.292991 2.493946 13 S 4.698723 5.482638 5.305956 4.245902 7.303622 14 O 3.411846 4.344846 4.441373 3.631286 6.045389 15 O 5.974456 6.829720 6.688716 5.611027 8.563440 16 H 1.079151 2.137350 3.485910 4.012187 2.459021 17 H 1.085833 2.144455 2.774141 2.694929 3.731858 18 H 2.677061 2.747411 2.136510 1.082168 4.890264 19 H 4.009628 3.479468 2.137255 1.077942 5.601116 6 7 8 9 10 6 C 0.000000 7 C 2.835425 0.000000 8 C 2.440257 1.347024 0.000000 9 C 1.347498 2.438957 1.459163 0.000000 10 H 3.924708 1.089466 2.129619 3.442147 0.000000 11 H 3.394224 2.134631 1.088595 2.183931 2.494387 12 H 2.133891 3.393239 2.184176 1.088475 4.304885 13 S 6.921182 6.656620 7.768245 7.884629 6.856451 14 O 5.746227 5.876189 6.860299 6.803474 6.261319 15 O 8.245441 8.031072 9.146936 9.242032 8.197998 16 H 2.711944 4.660898 4.875774 4.048952 5.606325 17 H 3.459893 4.214771 4.914704 4.602651 4.914041 18 H 4.192160 3.451744 4.591650 4.897080 3.730136 19 H 4.655275 2.709412 4.048718 4.873391 2.457835 11 12 13 14 15 11 H 0.000000 12 H 2.457631 0.000000 13 S 8.755830 8.926565 0.000000 14 O 7.897186 7.814388 1.406347 0.000000 15 O 10.132013 10.272035 1.401926 2.622245 0.000000 16 H 5.930460 4.773099 5.264426 3.909338 6.427488 17 H 5.994697 5.564481 3.635025 2.333540 4.917434 18 H 5.556624 5.977566 3.205037 2.558538 4.585300 19 H 4.775946 5.930228 4.552624 4.233929 5.840766 16 17 18 19 16 H 0.000000 17 H 1.800292 0.000000 18 H 3.695344 2.066928 0.000000 19 H 5.088445 3.708277 1.805301 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 0.573013 -1.587626 0.175795 2 6 0 1.630905 -0.778336 0.018530 3 6 0 1.522843 0.704491 0.041602 4 6 0 0.335535 1.333776 0.052763 5 1 0 3.044512 -2.423977 -0.269037 6 6 0 2.981686 -1.341314 -0.159835 7 6 0 2.775371 1.476758 0.075825 8 6 0 3.979537 0.881503 -0.024812 9 6 0 4.083870 -0.566243 -0.174149 10 1 0 2.681407 2.556708 0.184528 11 1 0 4.908601 1.448115 0.003993 12 1 0 5.080672 -0.984283 -0.302244 13 16 0 -3.760299 0.217752 -0.026737 14 8 0 -2.701103 -0.639200 0.321902 15 8 0 -5.131606 0.122103 -0.301993 16 1 0 0.639810 -2.664667 0.185123 17 1 0 -0.444388 -1.232931 0.310406 18 1 0 -0.611084 0.809514 0.040542 19 1 0 0.230374 2.406208 0.080882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9820206 0.2945954 0.2694377 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 306.0580954229 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004217 -0.000124 0.003066 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.145582307584E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9996 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 -0.001885948 -0.000725411 -0.000059654 2 6 0.003568300 -0.000112087 0.000274782 3 6 -0.002769050 0.001615004 0.000653955 4 6 0.000020500 0.000408269 -0.000408239 5 1 0.000001604 0.000080670 -0.000093373 6 6 0.000449166 0.000488048 0.000429400 7 6 0.001096205 -0.000956810 -0.000185111 8 6 -0.000079264 -0.000492258 0.000480579 9 6 -0.000476719 -0.000233940 -0.000605747 10 1 -0.000338001 -0.000060366 -0.000112213 11 1 -0.000037509 -0.000081127 -0.000220182 12 1 -0.000062730 0.000174060 0.000193462 13 16 0.001135537 -0.000718282 0.001005565 14 8 0.001986323 0.000126887 -0.000018339 15 8 -0.002431223 0.000621005 -0.001182738 16 1 0.000135336 -0.000354652 -0.000348442 17 1 -0.000454848 0.000408442 0.000301858 18 1 0.000072560 -0.000124017 -0.000068236 19 1 0.000069762 -0.000063433 -0.000037325 ------------------------------------------------------------------- Cartesian Forces: Max 0.003568300 RMS 0.000911549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002732743 RMS 0.000535948 Search for a saddle point. Step number 78 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 77 78 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00004 0.00009 0.00564 0.00852 0.01004 Eigenvalues --- 0.01297 0.01354 0.01917 0.01994 0.02282 Eigenvalues --- 0.02375 0.02736 0.02995 0.03604 0.03668 Eigenvalues --- 0.05609 0.06625 0.08641 0.09179 0.10267 Eigenvalues --- 0.10447 0.10753 0.10885 0.10996 0.11059 Eigenvalues --- 0.11344 0.11551 0.13942 0.15162 0.15654 Eigenvalues --- 0.18587 0.24918 0.26216 0.26444 0.26555 Eigenvalues --- 0.27075 0.27494 0.27688 0.28001 0.28108 Eigenvalues --- 0.40491 0.41736 0.42879 0.45288 0.53603 Eigenvalues --- 0.60381 0.63221 0.66043 0.69361 0.72754 Eigenvalues --- 1.60191 Eigenvectors required to have negative eigenvalues: D42 D26 D25 D28 R8 1 0.44158 0.42563 0.41896 0.40074 -0.32396 D27 D7 D10 A11 D19 1 0.30691 -0.12112 -0.11345 -0.10749 0.10351 RFO step: Lambda0=6.717058426D-05 Lambda=-4.30036490D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.845 Iteration 1 RMS(Cart)= 0.16268754 RMS(Int)= 0.03713863 Iteration 2 RMS(Cart)= 0.03371234 RMS(Int)= 0.00637595 Iteration 3 RMS(Cart)= 0.00887460 RMS(Int)= 0.00106722 Iteration 4 RMS(Cart)= 0.00032602 RMS(Int)= 0.00103097 Iteration 5 RMS(Cart)= 0.00000036 RMS(Int)= 0.00103097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53450 0.00226 0.00000 0.00621 0.00621 2.54071 R2 2.03930 0.00015 0.00000 0.00202 0.00202 2.04132 R3 2.05193 0.00053 0.00000 0.00101 0.00101 2.05293 R4 2.80991 0.00056 0.00000 0.00390 0.00328 2.81318 R5 2.78590 -0.00024 0.00000 0.00008 -0.00007 2.78583 R6 2.53943 0.00020 0.00000 -0.00091 -0.00091 2.53852 R7 2.78143 0.00050 0.00000 0.00744 0.00706 2.78848 R8 8.39298 -0.00069 0.00000 0.20277 0.20277 8.59575 R9 2.04500 -0.00004 0.00000 -0.00257 -0.00257 2.04243 R10 2.03702 -0.00003 0.00000 -0.00022 -0.00022 2.03680 R11 2.05974 -0.00010 0.00000 -0.00001 -0.00001 2.05973 R12 2.54640 -0.00088 0.00000 -0.00312 -0.00269 2.54371 R13 2.54551 0.00016 0.00000 -0.00111 -0.00091 2.54459 R14 2.05879 -0.00009 0.00000 0.00044 0.00044 2.05923 R15 2.75742 -0.00054 0.00000 -0.00397 -0.00336 2.75406 R16 2.05715 -0.00006 0.00000 -0.00003 -0.00003 2.05712 R17 2.05692 -0.00011 0.00000 -0.00091 -0.00091 2.05601 R18 2.65761 0.00072 0.00000 0.00341 0.00341 2.66102 R19 2.64926 0.00273 0.00000 0.00987 0.00987 2.65912 A1 2.15846 -0.00030 0.00000 -0.00541 -0.00542 2.15304 A2 2.16095 0.00021 0.00000 0.00855 0.00855 2.16950 A3 1.96378 0.00009 0.00000 -0.00313 -0.00313 1.96064 A4 2.14432 -0.00031 0.00000 -0.00193 -0.00093 2.14339 A5 2.10189 -0.00026 0.00000 -0.01143 -0.01042 2.09147 A6 2.03676 0.00057 0.00000 0.01370 0.01155 2.04832 A7 2.13096 0.00078 0.00000 0.03122 0.03194 2.16290 A8 2.05077 -0.00114 0.00000 -0.01525 -0.01531 2.03546 A9 1.33707 0.00034 0.00000 -0.09628 -0.09371 1.24336 A10 2.10131 0.00037 0.00000 -0.01552 -0.01655 2.08476 A11 0.79661 0.00045 0.00000 0.12734 0.12530 0.92191 A12 2.88237 0.00086 0.00000 0.11344 0.11230 2.99467 A13 2.14827 -0.00009 0.00000 -0.00237 -0.00238 2.14589 A14 2.15592 -0.00003 0.00000 -0.00052 -0.00054 2.15538 A15 1.97897 0.00011 0.00000 0.00295 0.00293 1.98191 A16 2.03114 -0.00011 0.00000 -0.00314 -0.00268 2.02846 A17 2.13068 0.00017 0.00000 0.00520 0.00426 2.13494 A18 2.12131 -0.00006 0.00000 -0.00201 -0.00154 2.11977 A19 2.12602 0.00036 0.00000 0.01305 0.01164 2.13766 A20 2.03647 -0.00053 0.00000 -0.01494 -0.01425 2.02222 A21 2.12069 0.00017 0.00000 0.00187 0.00256 2.12325 A22 2.10600 0.00015 0.00000 0.00193 0.00151 2.10750 A23 2.13052 -0.00008 0.00000 -0.00275 -0.00255 2.12797 A24 2.04666 -0.00007 0.00000 0.00084 0.00104 2.04771 A25 2.10728 -0.00009 0.00000 -0.00508 -0.00526 2.10202 A26 2.12869 0.00010 0.00000 0.00357 0.00363 2.13232 A27 2.04719 -0.00001 0.00000 0.00158 0.00164 2.04884 A28 2.40954 0.00126 0.00000 0.00371 0.00371 2.41325 A29 2.11331 0.00169 0.00000 0.03747 0.03747 2.15078 D1 -3.11483 -0.00048 0.00000 -0.04018 -0.04014 3.12821 D2 0.00375 -0.00029 0.00000 -0.02201 -0.02205 -0.01830 D3 0.02379 -0.00045 0.00000 -0.03520 -0.03516 -0.01137 D4 -3.14082 -0.00027 0.00000 -0.01703 -0.01707 3.12530 D5 -0.15013 -0.00006 0.00000 0.09962 0.09916 -0.05096 D6 2.97326 0.00038 0.00000 0.12804 0.12959 3.10284 D7 -0.08157 0.00002 0.00000 0.10339 0.09978 0.01822 D8 3.01368 -0.00022 0.00000 0.08238 0.08176 3.09544 D9 -0.14613 0.00021 0.00000 0.11080 0.11218 -0.03394 D10 3.08224 -0.00014 0.00000 0.08615 0.08238 -3.11857 D11 0.11769 -0.00013 0.00000 -0.09694 -0.09791 0.01979 D12 -3.01233 -0.00026 0.00000 -0.10144 -0.10315 -3.11548 D13 -3.04554 0.00003 0.00000 -0.08003 -0.08093 -3.12647 D14 0.10762 -0.00010 0.00000 -0.08453 -0.08617 0.02145 D15 -0.00578 0.00010 0.00000 -0.00588 -0.00602 -0.01181 D16 3.12891 0.00021 0.00000 0.00423 0.00408 3.13299 D17 -3.12865 -0.00033 0.00000 -0.03513 -0.03729 3.11725 D18 0.00604 -0.00022 0.00000 -0.02502 -0.02718 -0.02114 D19 -0.09913 0.00002 0.00000 0.00278 0.00508 -0.09405 D20 3.03556 0.00013 0.00000 0.01289 0.01519 3.05075 D21 0.09716 -0.00018 0.00000 -0.06654 -0.06769 0.02946 D22 -3.04681 -0.00026 0.00000 -0.07593 -0.07644 -3.12324 D23 -3.06232 0.00025 0.00000 -0.03812 -0.03817 -3.10049 D24 0.07690 0.00018 0.00000 -0.04750 -0.04691 0.02999 D25 2.90362 0.00008 0.00000 -0.10885 -0.10972 2.79389 D26 -0.24035 0.00000 0.00000 -0.11824 -0.11846 -0.35881 D27 -2.77619 0.00004 0.00000 -0.34188 -0.34342 -3.11960 D28 0.28415 0.00002 0.00000 -0.33462 -0.33421 -0.05006 D29 0.66998 -0.00003 0.00000 -0.29399 -0.29286 0.37712 D30 -0.01084 0.00008 0.00000 0.01001 0.00951 -0.00133 D31 3.13751 -0.00002 0.00000 -0.00189 -0.00159 3.13592 D32 -3.14027 -0.00006 0.00000 0.00529 0.00400 -3.13627 D33 0.00808 -0.00015 0.00000 -0.00662 -0.00710 0.00098 D34 0.00098 0.00003 0.00000 -0.01133 -0.01082 -0.00984 D35 -3.13724 -0.00010 0.00000 -0.01727 -0.01671 3.12924 D36 -3.13812 0.00011 0.00000 -0.00147 -0.00156 -3.13969 D37 0.00684 -0.00002 0.00000 -0.00741 -0.00745 -0.00061 D38 -0.04736 -0.00002 0.00000 0.04150 0.04220 -0.00515 D39 3.08779 0.00007 0.00000 0.05287 0.05279 3.14058 D40 3.09102 0.00010 0.00000 0.04716 0.04782 3.13884 D41 -0.05702 0.00019 0.00000 0.05853 0.05841 0.00139 D42 2.89072 0.00007 0.00000 -0.42225 -0.42225 2.46847 Item Value Threshold Converged? Maximum Force 0.002733 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.723149 0.001800 NO RMS Displacement 0.166883 0.001200 NO Predicted change in Energy=-2.072161D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.752982 0.070653 -1.069774 2 6 0 -0.482716 0.503983 -1.149058 3 6 0 -0.121044 1.851235 -1.668914 4 6 0 -1.011901 2.730980 -2.155687 5 1 0 0.334434 -1.355988 -0.340359 6 6 0 0.618937 -0.368564 -0.703775 7 6 0 1.311299 2.205311 -1.648345 8 6 0 2.260684 1.353127 -1.217506 9 6 0 1.905807 0.025148 -0.733250 10 1 0 1.560210 3.200820 -2.015020 11 1 0 3.316114 1.619723 -1.216828 12 1 0 2.716505 -0.618962 -0.399161 13 16 0 -5.510849 2.421912 -2.232709 14 8 0 -4.648232 1.417688 -1.752799 15 8 0 -6.699749 2.516300 -2.979483 16 1 0 -2.024672 -0.909282 -0.705372 17 1 0 -2.619297 0.656940 -1.362960 18 1 0 -2.070531 2.522212 -2.217880 19 1 0 -0.743200 3.707881 -2.523346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344484 0.000000 3 C 2.488506 1.488672 0.000000 4 C 2.967448 2.500571 1.343326 0.000000 5 H 2.631474 2.186600 3.501256 4.670261 0.000000 6 C 2.439850 1.474196 2.531120 3.791418 1.089963 7 C 3.779065 2.522359 1.475601 2.435361 3.917644 8 C 4.216170 2.872626 2.474775 3.672666 3.437896 9 C 3.674514 2.471279 2.884126 4.225857 2.128641 10 H 4.654963 3.492330 2.183526 2.618452 5.007146 11 H 5.302545 3.959872 3.474484 4.565968 4.302728 12 H 4.571827 3.472516 3.970621 5.311168 2.494178 13 S 4.582837 5.489524 5.449177 4.510210 7.212548 14 O 3.265501 4.307073 4.548673 3.887153 5.874966 15 O 5.839407 6.786116 6.740865 5.751204 8.452178 16 H 1.080220 2.138177 3.488934 4.047298 2.428613 17 H 1.086366 2.152702 2.785895 2.741127 3.717811 18 H 2.725643 2.781508 2.133559 1.080810 4.934509 19 H 4.044992 3.495923 2.136414 1.077826 5.618673 6 7 8 9 10 6 C 0.000000 7 C 2.827792 0.000000 8 C 2.433819 1.346541 0.000000 9 C 1.346072 2.438021 1.457384 0.000000 10 H 3.917379 1.089700 2.130883 3.441985 0.000000 11 H 3.389878 2.132699 1.088580 2.182999 2.494029 12 H 2.134310 3.392872 2.183253 1.087991 4.305665 13 S 6.906423 6.850555 7.910099 7.937231 7.117159 14 O 5.659878 6.012260 6.929923 6.777467 6.464756 15 O 8.189289 8.126840 9.205808 9.236178 8.344200 16 H 2.698342 4.660320 4.872890 4.040124 5.608876 17 H 3.460107 4.234203 4.931536 4.612186 4.936070 18 H 4.228752 3.444063 4.596404 4.924501 3.699181 19 H 4.667296 2.691525 4.034031 4.876904 2.412717 11 12 13 14 15 11 H 0.000000 12 H 2.457605 0.000000 13 S 8.921368 8.960924 0.000000 14 O 7.984916 7.760130 1.408151 0.000000 15 O 10.209227 10.254451 1.407147 2.630670 0.000000 16 H 5.931395 4.759917 5.057968 3.659912 6.225957 17 H 6.014766 5.570243 3.497523 2.201656 4.766598 18 H 5.552705 6.007531 3.441812 2.842678 4.691453 19 H 4.748202 5.933236 4.946581 4.592167 6.091666 16 17 18 19 16 H 0.000000 17 H 1.799736 0.000000 18 H 3.750325 2.123976 0.000000 19 H 5.124977 3.764900 1.805803 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 0.463029 -1.449921 -0.007754 2 6 0 1.590462 -0.717587 -0.022533 3 6 0 1.585634 0.770984 -0.005816 4 6 0 0.469083 1.517426 -0.031544 5 1 0 2.883497 -2.480056 -0.077135 6 6 0 2.901783 -1.390574 -0.050447 7 6 0 2.902409 1.436187 0.025920 8 6 0 4.060284 0.749091 0.005993 9 6 0 4.061682 -0.707675 -0.036446 10 1 0 2.884200 2.525323 0.055878 11 1 0 5.026914 1.249570 0.018323 12 1 0 5.028186 -1.207031 -0.051896 13 16 0 -3.825786 0.155311 0.170283 14 8 0 -2.713391 -0.707683 0.143686 15 8 0 -5.122143 0.214579 -0.373785 16 1 0 0.455818 -2.529850 -0.031738 17 1 0 -0.538710 -1.031033 0.027524 18 1 0 -0.522679 1.090286 -0.077461 19 1 0 0.473432 2.595056 -0.011467 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9528753 0.2904598 0.2654434 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 305.3687562203 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.001575 0.000031 0.007179 Ang= -0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143409012879E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9996 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 0.001568929 0.000575670 -0.000380706 2 6 -0.002792155 0.000986361 -0.000630602 3 6 0.003364991 -0.001394362 0.000746928 4 6 -0.002271124 -0.002462592 0.000737694 5 1 -0.000062076 -0.000175328 -0.000120074 6 6 -0.001066555 0.000110661 -0.000135886 7 6 -0.000617448 0.000377159 -0.000356759 8 6 0.000180840 0.000597678 -0.000361765 9 6 0.000327955 0.000342029 0.000165233 10 1 0.000694764 0.000059079 0.000267104 11 1 0.000077052 0.000048982 0.000167201 12 1 0.000024890 -0.000145212 -0.000075008 13 16 -0.001924665 -0.001265880 -0.001045384 14 8 -0.000452361 0.001755135 -0.000842644 15 8 0.002425530 -0.000108545 0.001640048 16 1 -0.000030131 0.000362888 0.000226940 17 1 0.000522573 0.000012379 -0.000099591 18 1 0.000106966 0.000373436 0.000346048 19 1 -0.000077976 -0.000049540 -0.000248776 ------------------------------------------------------------------- Cartesian Forces: Max 0.003364991 RMS 0.001032338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003385394 RMS 0.000781650 Search for a saddle point. Step number 79 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 78 79 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00045 0.00009 0.00587 0.00870 0.01010 Eigenvalues --- 0.01288 0.01435 0.01922 0.02010 0.02294 Eigenvalues --- 0.02371 0.02748 0.02997 0.03576 0.03710 Eigenvalues --- 0.05672 0.06624 0.08637 0.09264 0.10291 Eigenvalues --- 0.10452 0.10751 0.10878 0.10992 0.11102 Eigenvalues --- 0.11355 0.11548 0.13803 0.15150 0.15730 Eigenvalues --- 0.18590 0.24968 0.26213 0.26448 0.26556 Eigenvalues --- 0.27092 0.27501 0.27692 0.28003 0.28108 Eigenvalues --- 0.40556 0.41755 0.42889 0.45290 0.53616 Eigenvalues --- 0.60396 0.63223 0.66066 0.69349 0.72757 Eigenvalues --- 1.60134 Eigenvectors required to have negative eigenvalues: D25 D26 D42 R8 D28 1 -0.46413 -0.46222 -0.39513 0.35547 -0.33165 D27 D7 D10 D29 D20 1 -0.26355 0.13883 0.12547 0.12116 -0.08222 RFO step: Lambda0=1.888740977D-06 Lambda=-4.72965157D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04878117 RMS(Int)= 0.00179103 Iteration 2 RMS(Cart)= 0.00161592 RMS(Int)= 0.00029100 Iteration 3 RMS(Cart)= 0.00001706 RMS(Int)= 0.00029097 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00029097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54071 -0.00227 0.00000 -0.00438 -0.00438 2.53633 R2 2.04132 -0.00025 0.00000 -0.00158 -0.00158 2.03974 R3 2.05293 -0.00038 0.00000 -0.00027 -0.00027 2.05267 R4 2.81318 -0.00237 0.00000 -0.00290 -0.00297 2.81021 R5 2.78583 -0.00070 0.00000 -0.00082 -0.00081 2.78502 R6 2.53852 -0.00022 0.00000 0.00142 0.00142 2.53994 R7 2.78848 0.00012 0.00000 -0.00584 -0.00590 2.78258 R8 8.59575 -0.00008 0.00000 0.01667 0.01667 8.61242 R9 2.04243 -0.00020 0.00000 -0.00024 -0.00024 2.04219 R10 2.03680 0.00002 0.00000 0.00069 0.00069 2.03749 R11 2.05973 0.00014 0.00000 0.00026 0.00026 2.05999 R12 2.54371 0.00087 0.00000 0.00172 0.00178 2.54549 R13 2.54459 -0.00026 0.00000 0.00043 0.00043 2.54502 R14 2.05923 0.00012 0.00000 -0.00041 -0.00041 2.05882 R15 2.75406 0.00050 0.00000 0.00254 0.00260 2.75666 R16 2.05712 0.00009 0.00000 0.00009 0.00009 2.05721 R17 2.05601 0.00008 0.00000 0.00059 0.00059 2.05660 R18 2.66102 -0.00149 0.00000 -0.00583 -0.00583 2.65519 R19 2.65912 -0.00293 0.00000 -0.00890 -0.00890 2.65022 A1 2.15304 0.00034 0.00000 0.00279 0.00277 2.15581 A2 2.16950 -0.00053 0.00000 -0.00345 -0.00347 2.16603 A3 1.96064 0.00019 0.00000 0.00068 0.00066 1.96130 A4 2.14339 -0.00070 0.00000 0.00262 0.00271 2.14610 A5 2.09147 0.00082 0.00000 0.00533 0.00543 2.09689 A6 2.04832 -0.00012 0.00000 -0.00795 -0.00814 2.04018 A7 2.16290 -0.00339 0.00000 -0.03444 -0.03440 2.12850 A8 2.03546 0.00133 0.00000 0.01488 0.01517 2.05063 A9 1.24336 -0.00084 0.00000 0.02776 0.02834 1.27169 A10 2.08476 0.00205 0.00000 0.01971 0.01929 2.10406 A11 0.92191 -0.00254 0.00000 -0.06223 -0.06282 0.85909 A12 2.99467 -0.00053 0.00000 -0.04347 -0.04392 2.95075 A13 2.14589 0.00017 0.00000 0.00329 0.00328 2.14917 A14 2.15538 0.00003 0.00000 0.00000 0.00000 2.15538 A15 1.98191 -0.00021 0.00000 -0.00328 -0.00328 1.97862 A16 2.02846 0.00011 0.00000 0.00130 0.00131 2.02977 A17 2.13494 -0.00031 0.00000 -0.00181 -0.00183 2.13311 A18 2.11977 0.00020 0.00000 0.00053 0.00054 2.12031 A19 2.13766 -0.00071 0.00000 -0.00894 -0.00912 2.12854 A20 2.02222 0.00109 0.00000 0.01136 0.01143 2.03365 A21 2.12325 -0.00037 0.00000 -0.00234 -0.00226 2.12099 A22 2.10750 -0.00037 0.00000 -0.00075 -0.00079 2.10671 A23 2.12797 0.00022 0.00000 0.00140 0.00142 2.12939 A24 2.04771 0.00015 0.00000 -0.00065 -0.00063 2.04708 A25 2.10202 0.00018 0.00000 0.00442 0.00443 2.10645 A26 2.13232 -0.00016 0.00000 -0.00295 -0.00298 2.12934 A27 2.04884 -0.00002 0.00000 -0.00143 -0.00146 2.04738 A28 2.41325 0.00025 0.00000 0.01163 0.01163 2.42488 A29 2.15078 0.00131 0.00000 0.00479 0.00479 2.15557 D1 3.12821 0.00030 0.00000 0.01857 0.01854 -3.13643 D2 -0.01830 0.00029 0.00000 0.01831 0.01834 0.00003 D3 -0.01137 0.00011 0.00000 0.00668 0.00665 -0.00472 D4 3.12530 0.00010 0.00000 0.00642 0.00645 3.13175 D5 -0.05096 0.00012 0.00000 0.00561 0.00538 -0.04558 D6 3.10284 -0.00013 0.00000 -0.00845 -0.00790 3.09494 D7 0.01822 0.00010 0.00000 0.00252 0.00152 0.01973 D8 3.09544 0.00012 0.00000 0.00583 0.00554 3.10098 D9 -0.03394 -0.00012 0.00000 -0.00823 -0.00774 -0.04168 D10 -3.11857 0.00010 0.00000 0.00274 0.00168 -3.11689 D11 0.01979 0.00013 0.00000 0.01901 0.01878 0.03857 D12 -3.11548 0.00010 0.00000 0.01467 0.01425 -3.10123 D13 -3.12647 0.00012 0.00000 0.01879 0.01862 -3.10785 D14 0.02145 0.00009 0.00000 0.01445 0.01409 0.03554 D15 -0.01181 0.00021 0.00000 -0.00195 -0.00196 -0.01376 D16 3.13299 0.00009 0.00000 -0.00832 -0.00832 3.12467 D17 3.11725 0.00046 0.00000 0.01243 0.01168 3.12893 D18 -0.02114 0.00034 0.00000 0.00607 0.00531 -0.01582 D19 -0.09405 0.00010 0.00000 -0.00294 -0.00218 -0.09622 D20 3.05075 -0.00002 0.00000 -0.00930 -0.00854 3.04221 D21 0.02946 0.00006 0.00000 -0.00641 -0.00674 0.02272 D22 -3.12324 0.00017 0.00000 0.00172 0.00156 -3.12168 D23 -3.10049 -0.00014 0.00000 -0.01940 -0.01943 -3.11992 D24 0.02999 -0.00003 0.00000 -0.01128 -0.01113 0.01886 D25 2.79389 0.00000 0.00000 0.03008 0.02967 2.82356 D26 -0.35881 0.00011 0.00000 0.03820 0.03797 -0.32084 D27 -3.11960 0.00009 0.00000 0.04582 0.04534 -3.07426 D28 -0.05006 -0.00020 0.00000 0.04396 0.04419 -0.00587 D29 0.37712 -0.00001 0.00000 0.00540 0.00564 0.38276 D30 -0.00133 -0.00002 0.00000 -0.00646 -0.00651 -0.00783 D31 3.13592 0.00002 0.00000 0.00397 0.00405 3.13997 D32 -3.13627 -0.00005 0.00000 -0.01102 -0.01128 3.13564 D33 0.00098 -0.00001 0.00000 -0.00060 -0.00072 0.00026 D34 -0.00984 0.00004 0.00000 0.01550 0.01548 0.00564 D35 3.12924 0.00010 0.00000 0.01363 0.01369 -3.14026 D36 -3.13969 -0.00009 0.00000 0.00683 0.00668 -3.13301 D37 -0.00061 -0.00003 0.00000 0.00496 0.00489 0.00428 D38 -0.00515 -0.00003 0.00000 -0.00895 -0.00880 -0.01395 D39 3.14058 -0.00008 0.00000 -0.01888 -0.01886 3.12172 D40 3.13884 -0.00009 0.00000 -0.00717 -0.00710 3.13175 D41 0.00139 -0.00013 0.00000 -0.01710 -0.01717 -0.01577 D42 2.46847 0.00017 0.00000 0.03069 0.03069 2.49916 Item Value Threshold Converged? Maximum Force 0.003385 0.000450 NO RMS Force 0.000782 0.000300 NO Maximum Displacement 0.164605 0.001800 NO RMS Displacement 0.049524 0.001200 NO Predicted change in Energy=-2.412859D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.736566 0.042733 -1.052914 2 6 0 -0.471665 0.482323 -1.143447 3 6 0 -0.118403 1.828157 -1.668240 4 6 0 -1.050187 2.676188 -2.136393 5 1 0 0.376154 -1.373169 -0.354678 6 6 0 0.643426 -0.376815 -0.707039 7 6 0 1.303696 2.209904 -1.658151 8 6 0 2.263201 1.373335 -1.218511 9 6 0 1.924376 0.038811 -0.736610 10 1 0 1.542525 3.206375 -2.028254 11 1 0 3.314671 1.655185 -1.209557 12 1 0 2.745017 -0.598086 -0.412080 13 16 0 -5.501872 2.496956 -2.289258 14 8 0 -4.663182 1.500909 -1.761337 15 8 0 -6.696242 2.596909 -3.017484 16 1 0 -2.003430 -0.930246 -0.669294 17 1 0 -2.605850 0.623960 -1.346860 18 1 0 -2.102969 2.435107 -2.173820 19 1 0 -0.823883 3.662581 -2.508300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342166 0.000000 3 C 2.486929 1.487101 0.000000 4 C 2.929185 2.476625 1.344078 0.000000 5 H 2.637403 2.187191 3.495500 4.648252 0.000000 6 C 2.441313 1.473770 2.523131 3.772559 1.090098 7 C 3.782345 2.530091 1.472481 2.446815 3.924002 8 C 4.218538 2.877330 2.466000 3.676748 3.442447 9 C 3.674583 2.470472 2.871000 4.214638 2.129919 10 H 4.659652 3.501471 2.188099 2.648575 5.013333 11 H 5.304671 3.964381 3.467897 4.577495 4.305419 12 H 4.572297 3.471199 3.957748 5.300726 2.493103 13 S 4.661468 5.538466 5.460283 4.457913 7.298743 14 O 3.345627 4.357536 4.557496 3.817811 5.969415 15 O 5.914536 6.835850 6.758654 5.714940 8.536442 16 H 1.079383 2.136931 3.487120 4.008418 2.440816 17 H 1.086225 2.148531 2.782224 2.693527 3.723614 18 H 2.667234 2.745212 2.136002 1.080681 4.894721 19 H 4.006799 3.478638 2.137409 1.078193 5.606867 6 7 8 9 10 6 C 0.000000 7 C 2.834023 0.000000 8 C 2.438914 1.346767 0.000000 9 C 1.347016 2.438878 1.458761 0.000000 10 H 3.923422 1.089482 2.129576 3.442036 0.000000 11 H 3.393685 2.133769 1.088627 2.183864 2.493383 12 H 2.133693 3.393362 2.183799 1.088306 4.304873 13 S 6.966108 6.840793 7.918673 7.975108 7.084837 14 O 5.726908 6.009738 6.948792 6.825226 6.441324 15 O 8.249359 8.123827 9.219819 9.276923 8.320294 16 H 2.704359 4.666418 4.879781 4.046142 5.615354 17 H 3.459583 4.230446 4.928052 4.608444 4.933779 18 H 4.195359 3.452825 4.593846 4.901767 3.729031 19 H 4.659856 2.712862 4.053923 4.880935 2.457327 11 12 13 14 15 11 H 0.000000 12 H 2.457174 0.000000 13 S 8.922206 9.006345 0.000000 14 O 7.998400 7.817140 1.405066 0.000000 15 O 10.216351 10.302111 1.402435 2.629155 0.000000 16 H 5.937890 4.766994 5.158400 3.765282 6.322761 17 H 6.011227 5.567673 3.575356 2.274521 4.838886 18 H 5.557780 5.983892 3.401424 2.756367 4.672912 19 H 4.779541 5.940073 4.825996 4.468892 5.989952 16 17 18 19 16 H 0.000000 17 H 1.799322 0.000000 18 H 3.687697 2.053535 0.000000 19 H 5.085993 3.709119 1.804059 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 0.511725 -1.493248 -0.003417 2 6 0 1.620451 -0.737180 -0.025740 3 6 0 1.586424 0.749466 -0.011751 4 6 0 0.430247 1.434705 -0.027472 5 1 0 2.962582 -2.462459 -0.102533 6 6 0 2.949443 -1.373288 -0.059553 7 6 0 2.876450 1.458629 0.021710 8 6 0 4.051756 0.801084 0.013348 9 6 0 4.089574 -0.656325 -0.036791 10 1 0 2.832735 2.546840 0.050979 11 1 0 5.005929 1.324525 0.039299 12 1 0 5.069199 -1.129810 -0.060403 13 16 0 -3.840414 0.169137 0.153570 14 8 0 -2.732277 -0.694466 0.174398 15 8 0 -5.140992 0.208035 -0.369696 16 1 0 0.526057 -2.572523 -0.008657 17 1 0 -0.497609 -1.093295 0.030740 18 1 0 -0.538778 0.957665 -0.063467 19 1 0 0.376252 2.511260 -0.002694 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9821982 0.2882430 0.2638083 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 305.2707750589 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000875 0.000046 -0.002515 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.145123558717E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9996 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 -0.001113362 -0.000212954 0.000558676 2 6 0.002313812 -0.000422740 -0.000008079 3 6 -0.002275517 0.000391006 -0.000245751 4 6 0.000787222 0.000848800 -0.000131520 5 1 0.000038197 0.000039492 0.000085791 6 6 0.000173337 -0.000008606 0.000027863 7 6 -0.000124879 -0.000176519 0.000278826 8 6 0.000104758 -0.000563998 0.000101444 9 6 -0.000047862 0.000147053 -0.000331812 10 1 -0.000207683 0.000056586 0.000071738 11 1 -0.000010880 -0.000048517 -0.000003601 12 1 -0.000014108 0.000086183 0.000115917 13 16 0.000124670 0.000165692 0.000328253 14 8 0.001542433 -0.000164789 0.000060434 15 8 -0.001134252 0.000197836 -0.000587514 16 1 0.000027501 -0.000218503 -0.000118132 17 1 -0.000051091 0.000052151 -0.000135674 18 1 -0.000218942 0.000044751 0.000254140 19 1 0.000086648 -0.000212925 -0.000321002 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313812 RMS 0.000580087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001443244 RMS 0.000376608 Search for a saddle point. Step number 80 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 76 79 80 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00388 0.00018 0.00543 0.00918 0.01082 Eigenvalues --- 0.01295 0.01410 0.01931 0.02033 0.02285 Eigenvalues --- 0.02387 0.02746 0.03005 0.03617 0.03693 Eigenvalues --- 0.05648 0.06672 0.08639 0.09497 0.10384 Eigenvalues --- 0.10504 0.10757 0.10905 0.11006 0.11144 Eigenvalues --- 0.11352 0.11609 0.14149 0.15159 0.15754 Eigenvalues --- 0.18633 0.24938 0.26218 0.26448 0.26562 Eigenvalues --- 0.27083 0.27506 0.27694 0.28001 0.28108 Eigenvalues --- 0.40642 0.41751 0.42895 0.45359 0.53621 Eigenvalues --- 0.60427 0.63240 0.66065 0.69355 0.72756 Eigenvalues --- 1.60448 Eigenvectors required to have negative eigenvalues: D42 D28 D27 D26 R8 1 -0.45496 -0.43967 -0.38767 -0.31492 0.30929 D25 D7 A9 D29 D6 1 -0.30827 0.12955 -0.12188 -0.11507 0.10569 RFO step: Lambda0=3.804023288D-05 Lambda=-6.99120677D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02787980 RMS(Int)= 0.00031086 Iteration 2 RMS(Cart)= 0.00037393 RMS(Int)= 0.00023304 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00023304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53633 0.00122 0.00000 0.00052 0.00052 2.53685 R2 2.03974 0.00015 0.00000 0.00013 0.00013 2.03986 R3 2.05267 0.00011 0.00000 -0.00009 -0.00009 2.05258 R4 2.81021 0.00078 0.00000 0.00057 0.00059 2.81080 R5 2.78502 0.00008 0.00000 -0.00002 -0.00002 2.78500 R6 2.53994 0.00004 0.00000 -0.00027 -0.00027 2.53967 R7 2.78258 -0.00008 0.00000 0.00162 0.00164 2.78422 R8 8.61242 -0.00054 0.00000 -0.01455 -0.01455 8.59787 R9 2.04219 0.00019 0.00000 0.00009 0.00009 2.04228 R10 2.03749 -0.00007 0.00000 -0.00020 -0.00020 2.03729 R11 2.05999 -0.00002 0.00000 -0.00014 -0.00014 2.05985 R12 2.54549 -0.00034 0.00000 -0.00038 -0.00040 2.54509 R13 2.54502 0.00029 0.00000 -0.00002 -0.00002 2.54500 R14 2.05882 -0.00002 0.00000 0.00013 0.00013 2.05896 R15 2.75666 -0.00054 0.00000 -0.00093 -0.00095 2.75571 R16 2.05721 -0.00002 0.00000 -0.00007 -0.00007 2.05714 R17 2.05660 -0.00003 0.00000 -0.00006 -0.00006 2.05654 R18 2.65519 0.00096 0.00000 0.00146 0.00146 2.65665 R19 2.65022 0.00129 0.00000 0.00086 0.00086 2.65107 A1 2.15581 -0.00004 0.00000 -0.00006 -0.00006 2.15576 A2 2.16603 -0.00002 0.00000 -0.00003 -0.00003 2.16600 A3 1.96130 0.00007 0.00000 0.00009 0.00009 1.96140 A4 2.14610 -0.00008 0.00000 -0.00153 -0.00155 2.14455 A5 2.09689 -0.00027 0.00000 -0.00087 -0.00089 2.09600 A6 2.04018 0.00035 0.00000 0.00239 0.00243 2.04261 A7 2.12850 0.00144 0.00000 0.00774 0.00757 2.13607 A8 2.05063 -0.00087 0.00000 -0.00430 -0.00440 2.04623 A9 1.27169 0.00095 0.00000 -0.00820 -0.00828 1.26342 A10 2.10406 -0.00058 0.00000 -0.00344 -0.00317 2.10089 A11 0.85909 0.00049 0.00000 0.01780 0.01805 0.87714 A12 2.95075 -0.00009 0.00000 0.00398 0.00239 2.95314 A13 2.14917 0.00001 0.00000 -0.00054 -0.00054 2.14863 A14 2.15538 -0.00006 0.00000 0.00002 0.00002 2.15541 A15 1.97862 0.00005 0.00000 0.00052 0.00052 1.97915 A16 2.02977 0.00002 0.00000 0.00007 0.00006 2.02983 A17 2.13311 0.00005 0.00000 -0.00005 -0.00005 2.13305 A18 2.12031 -0.00007 0.00000 -0.00002 -0.00003 2.12028 A19 2.12854 0.00044 0.00000 0.00245 0.00249 2.13103 A20 2.03365 -0.00042 0.00000 -0.00207 -0.00209 2.03156 A21 2.12099 -0.00002 0.00000 -0.00039 -0.00041 2.12058 A22 2.10671 0.00011 0.00000 -0.00010 -0.00011 2.10660 A23 2.12939 -0.00001 0.00000 0.00015 0.00015 2.12954 A24 2.04708 -0.00009 0.00000 -0.00004 -0.00004 2.04704 A25 2.10645 -0.00008 0.00000 -0.00070 -0.00072 2.10573 A26 2.12934 0.00007 0.00000 0.00042 0.00042 2.12976 A27 2.04738 0.00001 0.00000 0.00030 0.00031 2.04769 A28 2.42488 0.00028 0.00000 0.00092 0.00092 2.42580 A29 2.15557 0.00134 0.00000 0.00676 0.00676 2.16233 D1 -3.13643 -0.00015 0.00000 -0.00461 -0.00463 -3.14106 D2 0.00003 -0.00018 0.00000 -0.00738 -0.00737 -0.00733 D3 -0.00472 0.00010 0.00000 -0.00369 -0.00370 -0.00842 D4 3.13175 0.00007 0.00000 -0.00646 -0.00644 3.12530 D5 -0.04558 -0.00007 0.00000 -0.01423 -0.01440 -0.05998 D6 3.09494 -0.00006 0.00000 -0.01344 -0.01320 3.08174 D7 0.01973 -0.00004 0.00000 0.01310 0.01283 0.03257 D8 3.10098 -0.00004 0.00000 -0.01154 -0.01173 3.08925 D9 -0.04168 -0.00003 0.00000 -0.01075 -0.01053 -0.05221 D10 -3.11689 -0.00001 0.00000 0.01579 0.01551 -3.10138 D11 0.03857 -0.00003 0.00000 0.00095 0.00089 0.03946 D12 -3.10123 0.00001 0.00000 0.00629 0.00617 -3.09506 D13 -3.10785 -0.00006 0.00000 -0.00166 -0.00170 -3.10955 D14 0.03554 -0.00003 0.00000 0.00368 0.00357 0.03911 D15 -0.01376 0.00017 0.00000 0.00070 0.00061 -0.01316 D16 3.12467 0.00023 0.00000 0.00243 0.00234 3.12701 D17 3.12893 0.00016 0.00000 -0.00011 -0.00063 3.12830 D18 -0.01582 0.00022 0.00000 0.00162 0.00111 -0.01472 D19 -0.09622 0.00014 0.00000 -0.03235 -0.03174 -0.12797 D20 3.04221 0.00020 0.00000 -0.03062 -0.03001 3.01220 D21 0.02272 0.00008 0.00000 0.01294 0.01276 0.03548 D22 -3.12168 0.00006 0.00000 0.00944 0.00932 -3.11236 D23 -3.11992 0.00009 0.00000 0.01372 0.01394 -3.10598 D24 0.01886 0.00007 0.00000 0.01023 0.01050 0.02936 D25 2.82356 0.00004 0.00000 -0.13501 -0.13527 2.68829 D26 -0.32084 0.00002 0.00000 -0.13851 -0.13871 -0.45955 D27 -3.07426 -0.00009 0.00000 -0.01126 -0.01157 -3.08583 D28 -0.00587 -0.00002 0.00000 -0.04042 -0.04004 -0.04591 D29 0.38276 0.00000 0.00000 0.12645 0.12638 0.50914 D30 -0.00783 0.00006 0.00000 0.00233 0.00232 -0.00551 D31 3.13997 -0.00006 0.00000 -0.00251 -0.00247 3.13750 D32 3.13564 0.00010 0.00000 0.00794 0.00787 -3.13967 D33 0.00026 -0.00002 0.00000 0.00311 0.00308 0.00334 D34 0.00564 -0.00007 0.00000 -0.00732 -0.00730 -0.00167 D35 -3.14026 -0.00002 0.00000 -0.00557 -0.00553 3.13740 D36 -3.13301 -0.00005 0.00000 -0.00365 -0.00369 -3.13669 D37 0.00428 0.00000 0.00000 -0.00190 -0.00191 0.00237 D38 -0.01395 -0.00001 0.00000 -0.00062 -0.00056 -0.01451 D39 3.12172 0.00011 0.00000 0.00400 0.00402 3.12573 D40 3.13175 -0.00005 0.00000 -0.00229 -0.00225 3.12949 D41 -0.01577 0.00006 0.00000 0.00233 0.00232 -0.01345 D42 2.49916 0.00016 0.00000 -0.01047 -0.01047 2.48868 Item Value Threshold Converged? Maximum Force 0.001443 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.113341 0.001800 NO RMS Displacement 0.028057 0.001200 NO Predicted change in Energy=-1.797300D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.739956 0.046862 -1.075470 2 6 0 -0.473463 0.484241 -1.158206 3 6 0 -0.116551 1.829469 -1.682966 4 6 0 -1.035850 2.677449 -2.174882 5 1 0 0.363838 -1.370384 -0.356352 6 6 0 0.636090 -0.375794 -0.709657 7 6 0 1.305793 2.212027 -1.646391 8 6 0 2.260795 1.374679 -1.198538 9 6 0 1.917285 0.039185 -0.724220 10 1 0 1.548265 3.210845 -2.007907 11 1 0 3.311785 1.657393 -1.175705 12 1 0 2.733894 -0.597175 -0.388755 13 16 0 -5.507984 2.485205 -2.242514 14 8 0 -4.653337 1.489921 -1.737173 15 8 0 -6.707542 2.584508 -2.963134 16 1 0 -2.010708 -0.926779 -0.696092 17 1 0 -2.606430 0.630413 -1.372915 18 1 0 -2.088093 2.438091 -2.233797 19 1 0 -0.799014 3.660959 -2.547554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342442 0.000000 3 C 2.486400 1.487413 0.000000 4 C 2.936743 2.481949 1.343936 0.000000 5 H 2.636601 2.187162 3.497104 4.653078 0.000000 6 C 2.440913 1.473759 2.525270 3.776846 1.090025 7 C 3.780275 2.527710 1.473347 2.445243 3.922390 8 C 4.217139 2.875878 2.468457 3.676728 3.441380 9 C 3.674078 2.470242 2.874161 4.217329 2.129650 10 H 4.657534 3.499106 2.187555 2.643869 5.011802 11 H 5.303202 3.962915 3.469930 4.576113 4.304552 12 H 4.571838 3.471117 3.960886 5.303243 2.493204 13 S 4.637406 5.525032 5.459912 4.476775 7.273339 14 O 3.317839 4.337965 4.549798 3.832496 5.938017 15 O 5.888958 6.821483 6.756484 5.726960 8.511222 16 H 1.079450 2.137206 3.486927 4.015922 2.439401 17 H 1.086178 2.148724 2.780893 2.701894 3.722778 18 H 2.679719 2.753444 2.135606 1.080731 4.903187 19 H 4.014237 3.482500 2.137200 1.078085 5.609635 6 7 8 9 10 6 C 0.000000 7 C 2.832453 0.000000 8 C 2.437791 1.346757 0.000000 9 C 1.346803 2.438353 1.458260 0.000000 10 H 3.921925 1.089552 2.129386 3.441432 0.000000 11 H 3.392697 2.133816 1.088590 2.183362 2.493146 12 H 2.133721 3.393042 2.183524 1.088274 4.304461 13 S 6.948713 6.845257 7.916886 7.963846 7.097341 14 O 5.702168 6.003408 6.936039 6.804688 6.441641 15 O 8.232283 8.129336 9.220009 9.267095 8.334453 16 H 2.703574 4.664156 4.878002 4.045121 5.613117 17 H 3.459235 4.228686 4.926888 4.608075 4.931869 18 H 4.202633 3.451755 4.595154 4.906794 3.724416 19 H 4.661842 2.709560 4.050846 4.880581 2.450212 11 12 13 14 15 11 H 0.000000 12 H 2.456893 0.000000 13 S 8.922538 8.992555 0.000000 14 O 7.986643 7.793932 1.405838 0.000000 15 O 10.219656 10.290347 1.402888 2.630753 0.000000 16 H 5.936069 4.765957 5.124841 3.729313 6.287199 17 H 6.009897 5.567280 3.551826 2.249725 4.813149 18 H 5.557674 5.989038 3.420227 2.779593 4.678961 19 H 4.774403 5.939155 4.863111 4.497325 6.020146 16 17 18 19 16 H 0.000000 17 H 1.799395 0.000000 18 H 3.700389 2.068210 0.000000 19 H 5.093472 3.718971 1.804321 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 0.495733 -1.477376 -0.028399 2 6 0 1.611232 -0.730606 -0.040570 3 6 0 1.587380 0.756565 -0.028334 4 6 0 0.442193 1.458553 -0.072179 5 1 0 2.937999 -2.468463 -0.097348 6 6 0 2.934500 -1.379183 -0.057198 7 6 0 2.885097 1.451355 0.034493 8 6 0 4.054766 0.783817 0.039055 9 6 0 4.080691 -0.673143 -0.016789 10 1 0 2.850616 2.539740 0.071260 11 1 0 5.012926 1.298738 0.081646 12 1 0 5.056221 -1.155438 -0.025448 13 16 0 -3.836831 0.164637 0.167093 14 8 0 -2.721372 -0.690999 0.171354 15 8 0 -5.138595 0.204264 -0.354381 16 1 0 0.500954 -2.556782 -0.036604 17 1 0 -0.510333 -1.068875 -0.001226 18 1 0 -0.532378 0.995149 -0.130887 19 1 0 0.403465 2.535736 -0.051129 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9802814 0.2888518 0.2643185 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 305.3338379965 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000104 -0.000032 0.000771 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.145248010366E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9996 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 -0.000741500 -0.000136590 0.000397086 2 6 0.001271815 -0.000032156 -0.000109556 3 6 -0.000823602 0.000127191 0.000225244 4 6 0.000267704 0.000065889 0.000061615 5 1 0.000013190 -0.000066665 -0.000106655 6 6 -0.000069812 0.000107282 0.000106491 7 6 -0.000245238 -0.000001891 -0.000144264 8 6 0.000013455 -0.000245918 -0.000019518 9 6 0.000079212 0.000016094 -0.000091316 10 1 -0.000095647 0.000066374 0.000086310 11 1 -0.000001462 0.000021879 0.000032337 12 1 -0.000000602 0.000023098 0.000034709 13 16 0.000220726 -0.000233481 0.000410843 14 8 0.000848330 0.000396689 -0.000354791 15 8 -0.000677415 0.000078121 -0.000301371 16 1 0.000009917 -0.000130771 -0.000016709 17 1 -0.000033337 0.000020801 -0.000164773 18 1 -0.000106277 0.000085482 0.000236104 19 1 0.000070542 -0.000161430 -0.000281788 ------------------------------------------------------------------- Cartesian Forces: Max 0.001271815 RMS 0.000309734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001315313 RMS 0.000219379 Search for a saddle point. Step number 81 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 79 80 81 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00404 0.00012 0.00540 0.00912 0.01054 Eigenvalues --- 0.01264 0.01544 0.01929 0.02018 0.02279 Eigenvalues --- 0.02390 0.02795 0.02994 0.03632 0.03689 Eigenvalues --- 0.05437 0.06690 0.08629 0.09454 0.10266 Eigenvalues --- 0.10454 0.10732 0.10820 0.10978 0.11020 Eigenvalues --- 0.11347 0.11529 0.13753 0.15145 0.15708 Eigenvalues --- 0.18625 0.24957 0.26205 0.26447 0.26563 Eigenvalues --- 0.27091 0.27504 0.27689 0.27999 0.28108 Eigenvalues --- 0.40616 0.41753 0.42879 0.45310 0.53616 Eigenvalues --- 0.60312 0.63216 0.66063 0.69317 0.72755 Eigenvalues --- 1.60092 Eigenvectors required to have negative eigenvalues: D42 D27 D28 R8 D29 1 0.46461 0.40912 0.40734 -0.32601 0.30478 D6 D26 D12 D25 D11 1 -0.15296 0.14962 0.14338 0.14313 0.12874 RFO step: Lambda0=2.296011950D-05 Lambda=-1.61972069D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01499145 RMS(Int)= 0.00048915 Iteration 2 RMS(Cart)= 0.00107963 RMS(Int)= 0.00016768 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00016767 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53685 0.00082 0.00000 0.00012 0.00012 2.53697 R2 2.03986 0.00011 0.00000 -0.00004 -0.00004 2.03983 R3 2.05258 0.00008 0.00000 0.00005 0.00005 2.05263 R4 2.81080 0.00023 0.00000 -0.00023 -0.00016 2.81064 R5 2.78500 -0.00004 0.00000 -0.00031 -0.00032 2.78468 R6 2.53967 -0.00017 0.00000 0.00011 0.00011 2.53978 R7 2.78422 -0.00022 0.00000 -0.00029 -0.00022 2.78400 R8 8.59787 -0.00041 0.00000 0.01850 0.01850 8.61637 R9 2.04228 0.00007 0.00000 -0.00016 -0.00016 2.04213 R10 2.03729 -0.00003 0.00000 0.00004 0.00004 2.03732 R11 2.05985 0.00002 0.00000 0.00012 0.00012 2.05997 R12 2.54509 -0.00006 0.00000 0.00004 -0.00003 2.54506 R13 2.54500 0.00013 0.00000 0.00002 0.00002 2.54502 R14 2.05896 0.00001 0.00000 0.00004 0.00004 2.05900 R15 2.75571 -0.00016 0.00000 0.00003 -0.00003 2.75568 R16 2.05714 0.00000 0.00000 0.00005 0.00005 2.05718 R17 2.05654 0.00000 0.00000 -0.00002 -0.00002 2.05652 R18 2.65665 0.00013 0.00000 -0.00052 -0.00052 2.65613 R19 2.65107 0.00074 0.00000 -0.00027 -0.00027 2.65081 A1 2.15576 -0.00002 0.00000 -0.00013 -0.00013 2.15563 A2 2.16600 -0.00003 0.00000 0.00006 0.00006 2.16606 A3 1.96140 0.00005 0.00000 0.00007 0.00007 1.96147 A4 2.14455 -0.00002 0.00000 0.00024 0.00017 2.14472 A5 2.09600 -0.00013 0.00000 -0.00033 -0.00040 2.09561 A6 2.04261 0.00015 0.00000 0.00012 0.00024 2.04285 A7 2.13607 0.00041 0.00000 -0.00050 -0.00060 2.13547 A8 2.04623 -0.00029 0.00000 0.00056 0.00021 2.04644 A9 1.26342 0.00049 0.00000 -0.00391 -0.00443 1.25899 A10 2.10089 -0.00013 0.00000 -0.00005 0.00038 2.10127 A11 0.87714 -0.00007 0.00000 0.00169 0.00231 0.87945 A12 2.95314 -0.00022 0.00000 0.01178 0.01164 2.96478 A13 2.14863 0.00002 0.00000 0.00016 0.00016 2.14879 A14 2.15541 -0.00005 0.00000 -0.00009 -0.00009 2.15532 A15 1.97915 0.00002 0.00000 -0.00007 -0.00007 1.97907 A16 2.02983 0.00000 0.00000 -0.00008 -0.00007 2.02976 A17 2.13305 0.00001 0.00000 0.00031 0.00029 2.13334 A18 2.12028 -0.00001 0.00000 -0.00022 -0.00021 2.12008 A19 2.13103 0.00017 0.00000 -0.00005 0.00008 2.13111 A20 2.03156 -0.00017 0.00000 -0.00003 -0.00010 2.03146 A21 2.12058 0.00001 0.00000 0.00009 0.00002 2.12060 A22 2.10660 0.00005 0.00000 0.00010 0.00011 2.10671 A23 2.12954 -0.00003 0.00000 -0.00024 -0.00024 2.12930 A24 2.04704 -0.00002 0.00000 0.00013 0.00013 2.04717 A25 2.10573 -0.00010 0.00000 -0.00013 -0.00021 2.10553 A26 2.12976 0.00006 0.00000 0.00006 0.00009 2.12986 A27 2.04769 0.00004 0.00000 0.00008 0.00011 2.04780 A28 2.42580 0.00007 0.00000 0.00167 0.00167 2.42747 A29 2.16233 0.00132 0.00000 -0.00006 -0.00006 2.16227 D1 -3.14106 -0.00006 0.00000 -0.00178 -0.00177 3.14036 D2 -0.00733 -0.00005 0.00000 0.00176 0.00175 -0.00558 D3 -0.00842 0.00012 0.00000 -0.00111 -0.00110 -0.00952 D4 3.12530 0.00012 0.00000 0.00244 0.00243 3.12773 D5 -0.05998 -0.00003 0.00000 0.02115 0.02122 -0.03876 D6 3.08174 -0.00006 0.00000 0.02462 0.02437 3.10611 D7 0.03257 0.00004 0.00000 0.00364 0.00408 0.03664 D8 3.08925 -0.00004 0.00000 0.01771 0.01780 3.10706 D9 -0.05221 -0.00006 0.00000 0.02118 0.02096 -0.03126 D10 -3.10138 0.00003 0.00000 0.00020 0.00066 -3.10073 D11 0.03946 0.00007 0.00000 -0.01527 -0.01519 0.02427 D12 -3.09506 0.00002 0.00000 -0.01802 -0.01786 -3.11292 D13 -3.10955 0.00007 0.00000 -0.01193 -0.01187 -3.12142 D14 0.03911 0.00003 0.00000 -0.01468 -0.01454 0.02457 D15 -0.01316 0.00018 0.00000 0.00020 0.00024 -0.01292 D16 3.12701 0.00021 0.00000 0.00040 0.00045 3.12746 D17 3.12830 0.00020 0.00000 -0.00337 -0.00301 3.12530 D18 -0.01472 0.00024 0.00000 -0.00317 -0.00280 -0.01752 D19 -0.12797 0.00007 0.00000 0.02226 0.02185 -0.10612 D20 3.01220 0.00011 0.00000 0.02247 0.02206 3.03425 D21 0.03548 0.00005 0.00000 -0.01529 -0.01511 0.02037 D22 -3.11236 0.00006 0.00000 -0.01472 -0.01461 -3.12697 D23 -3.10598 0.00003 0.00000 -0.01189 -0.01203 -3.11801 D24 0.02936 0.00004 0.00000 -0.01133 -0.01153 0.01783 D25 2.68829 0.00007 0.00000 0.07289 0.07311 2.76141 D26 -0.45955 0.00008 0.00000 0.07346 0.07362 -0.38593 D27 -3.08583 -0.00004 0.00000 -0.03001 -0.02979 -3.11562 D28 -0.04591 -0.00009 0.00000 -0.01065 -0.01082 -0.05673 D29 0.50914 -0.00005 0.00000 -0.11033 -0.11039 0.39875 D30 -0.00551 0.00002 0.00000 0.00074 0.00075 -0.00476 D31 3.13750 -0.00002 0.00000 0.00110 0.00105 3.13855 D32 -3.13967 -0.00002 0.00000 -0.00215 -0.00205 3.14146 D33 0.00334 -0.00006 0.00000 -0.00179 -0.00175 0.00159 D34 -0.00167 -0.00001 0.00000 0.00134 0.00131 -0.00036 D35 3.13740 0.00001 0.00000 0.00017 0.00012 3.13752 D36 -3.13669 -0.00002 0.00000 0.00074 0.00078 -3.13591 D37 0.00237 0.00000 0.00000 -0.00042 -0.00041 0.00197 D38 -0.01451 -0.00003 0.00000 0.00645 0.00637 -0.00814 D39 3.12573 0.00001 0.00000 0.00610 0.00609 3.13182 D40 3.12949 -0.00005 0.00000 0.00756 0.00751 3.13700 D41 -0.01345 -0.00001 0.00000 0.00721 0.00722 -0.00623 D42 2.48868 0.00016 0.00000 -0.03578 -0.03578 2.45291 Item Value Threshold Converged? Maximum Force 0.001315 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.051399 0.001800 NO RMS Displacement 0.015544 0.001200 NO Predicted change in Energy= 3.008710D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.739516 0.046819 -1.084200 2 6 0 -0.473526 0.487933 -1.155003 3 6 0 -0.115303 1.833630 -1.677415 4 6 0 -1.035829 2.687429 -2.156971 5 1 0 0.359508 -1.361240 -0.336675 6 6 0 0.634028 -0.370431 -0.698928 7 6 0 1.309388 2.208095 -1.656513 8 6 0 2.263346 1.369545 -1.208645 9 6 0 1.916552 0.040086 -0.720021 10 1 0 1.554442 3.202160 -2.029283 11 1 0 3.316050 1.646620 -1.197424 12 1 0 2.731733 -0.595555 -0.379797 13 16 0 -5.518887 2.472986 -2.229538 14 8 0 -4.659625 1.468367 -1.752030 15 8 0 -6.699902 2.590510 -2.977262 16 1 0 -2.010778 -0.927907 -0.708039 17 1 0 -2.604930 0.627842 -1.389679 18 1 0 -2.089545 2.452870 -2.206598 19 1 0 -0.798392 3.671360 -2.528206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342508 0.000000 3 C 2.486497 1.487326 0.000000 4 C 2.935786 2.481514 1.343992 0.000000 5 H 2.635778 2.187018 3.497174 4.653189 0.000000 6 C 2.440542 1.473590 2.525236 3.776880 1.090088 7 C 3.780804 2.527697 1.473229 2.445457 3.922295 8 C 4.217582 2.875862 2.468418 3.677049 3.441238 9 C 3.674168 2.470272 2.874341 4.217796 2.129567 10 H 4.658275 3.499150 2.187403 2.644003 5.011728 11 H 5.303861 3.962984 3.469805 4.576337 4.304562 12 H 4.571750 3.471106 3.961107 5.303853 2.493108 13 S 4.634838 5.527271 5.469217 4.488771 7.269095 14 O 3.315694 4.340636 4.559588 3.844735 5.933093 15 O 5.887230 6.819767 6.754215 5.723985 8.510246 16 H 1.079431 2.137177 3.486919 4.015045 2.438020 17 H 1.086207 2.148844 2.781180 2.700503 3.721982 18 H 2.677944 2.752881 2.135679 1.080648 4.903255 19 H 4.013499 3.482160 2.137220 1.078106 5.609867 6 7 8 9 10 6 C 0.000000 7 C 2.832291 0.000000 8 C 2.437622 1.346769 0.000000 9 C 1.346787 2.438427 1.458245 0.000000 10 H 3.921787 1.089575 2.129430 3.441512 0.000000 11 H 3.392674 2.133708 1.088615 2.183452 2.492982 12 H 2.133751 3.393158 2.183573 1.088261 4.304586 13 S 6.948823 6.857395 7.926093 7.967646 7.113633 14 O 5.702014 6.015433 6.944966 6.808166 6.457362 15 O 8.230705 8.126460 9.217297 9.265154 8.331085 16 H 2.702936 4.664506 4.878220 4.044882 5.613727 17 H 3.458978 4.229691 4.927779 4.608437 4.933212 18 H 4.202612 3.451848 4.595341 4.907163 3.724448 19 H 4.661991 2.709932 4.051399 4.881250 2.450489 11 12 13 14 15 11 H 0.000000 12 H 2.457090 0.000000 13 S 8.933322 8.995010 0.000000 14 O 7.996921 7.795830 1.405562 0.000000 15 O 10.216558 10.288517 1.402747 2.631184 0.000000 16 H 5.936564 4.765461 5.117407 3.721348 6.286216 17 H 6.011063 5.567453 3.549798 2.249345 4.810539 18 H 5.557781 5.989560 3.429477 2.789478 4.676351 19 H 4.774849 5.940034 4.879383 4.512732 6.016454 16 17 18 19 16 H 0.000000 17 H 1.799445 0.000000 18 H 3.698857 2.064875 0.000000 19 H 5.092755 3.717907 1.804225 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 0.493394 -1.472039 -0.036666 2 6 0 1.610761 -0.727849 -0.036611 3 6 0 1.590540 0.759266 -0.021834 4 6 0 0.446104 1.463329 -0.051446 5 1 0 2.932776 -2.469608 -0.076598 6 6 0 2.932180 -1.379947 -0.046093 7 6 0 2.890399 1.451194 0.022978 8 6 0 4.058389 0.780693 0.026647 9 6 0 4.080401 -0.676827 -0.013759 10 1 0 2.858913 2.540036 0.047592 11 1 0 5.018038 1.293815 0.056035 12 1 0 5.054574 -1.161885 -0.018077 13 16 0 -3.841488 0.154303 0.176732 14 8 0 -2.725734 -0.700115 0.150892 15 8 0 -5.133959 0.226626 -0.363626 16 1 0 0.496291 -2.551401 -0.048426 17 1 0 -0.511970 -1.061282 -0.017516 18 1 0 -0.529894 1.001891 -0.099414 19 1 0 0.409613 2.540578 -0.028729 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9753766 0.2886077 0.2640821 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 305.2971801664 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001096 0.000033 0.000248 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.145141804463E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9996 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 -0.000724776 -0.000087176 0.000419771 2 6 0.001167678 -0.000091580 -0.000135786 3 6 -0.000918047 0.000015546 -0.000080259 4 6 0.000367584 0.000147021 0.000106065 5 1 0.000013901 -0.000036498 -0.000057257 6 6 0.000003164 -0.000028971 0.000093465 7 6 -0.000248844 0.000086657 -0.000005207 8 6 0.000048316 -0.000242775 -0.000073904 9 6 0.000089867 0.000080892 -0.000066545 10 1 -0.000088627 0.000072130 0.000114477 11 1 -0.000007162 0.000015604 0.000064473 12 1 0.000001925 0.000021433 0.000024676 13 16 0.000161290 -0.000075657 0.000384923 14 8 0.000935847 0.000272124 -0.000270126 15 8 -0.000712408 0.000062705 -0.000342602 16 1 -0.000009582 -0.000127870 0.000005563 17 1 -0.000018278 -0.000014741 -0.000168068 18 1 -0.000130665 0.000100623 0.000290067 19 1 0.000068816 -0.000169467 -0.000303726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167678 RMS 0.000308706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001311653 RMS 0.000233193 Search for a saddle point. Step number 82 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 79 80 81 82 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00002 0.00023 0.00399 0.00904 0.01068 Eigenvalues --- 0.01267 0.01353 0.01932 0.02003 0.02278 Eigenvalues --- 0.02390 0.02735 0.03000 0.03565 0.03676 Eigenvalues --- 0.05527 0.06677 0.08635 0.09537 0.10387 Eigenvalues --- 0.10530 0.10752 0.10888 0.11009 0.11078 Eigenvalues --- 0.11351 0.11576 0.14117 0.15152 0.15745 Eigenvalues --- 0.18650 0.24947 0.26212 0.26447 0.26566 Eigenvalues --- 0.27089 0.27510 0.27692 0.28000 0.28108 Eigenvalues --- 0.40677 0.41746 0.42890 0.45362 0.53624 Eigenvalues --- 0.60386 0.63232 0.66063 0.69342 0.72757 Eigenvalues --- 1.60465 Eigenvectors required to have negative eigenvalues: D26 D25 D28 D29 D42 1 0.54738 0.53948 0.34145 -0.28015 0.26940 D27 D19 D20 D7 R8 1 0.22615 0.12117 0.12041 -0.11799 -0.10829 RFO step: Lambda0=1.409380556D-04 Lambda=-9.67607465D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07154179 RMS(Int)= 0.07351610 Iteration 2 RMS(Cart)= 0.03991264 RMS(Int)= 0.03565301 Iteration 3 RMS(Cart)= 0.03850543 RMS(Int)= 0.00368309 Iteration 4 RMS(Cart)= 0.00192218 RMS(Int)= 0.00364771 Iteration 5 RMS(Cart)= 0.00000705 RMS(Int)= 0.00364770 Iteration 6 RMS(Cart)= 0.00000015 RMS(Int)= 0.00364770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53697 0.00080 0.00000 0.00122 0.00122 2.53819 R2 2.03983 0.00012 0.00000 0.00049 0.00049 2.04032 R3 2.05263 0.00005 0.00000 0.00016 0.00016 2.05279 R4 2.81064 0.00034 0.00000 -0.00184 0.00027 2.81090 R5 2.78468 0.00009 0.00000 -0.00020 -0.00037 2.78431 R6 2.53978 -0.00019 0.00000 0.00020 0.00020 2.53997 R7 2.78400 -0.00017 0.00000 0.00058 0.00262 2.78662 R8 8.61637 -0.00040 0.00000 -0.01244 -0.01244 8.60394 R9 2.04213 0.00009 0.00000 -0.00073 -0.00073 2.04140 R10 2.03732 -0.00003 0.00000 0.00005 0.00005 2.03738 R11 2.05997 0.00001 0.00000 0.00011 0.00011 2.06008 R12 2.54506 -0.00002 0.00000 0.00061 -0.00153 2.54353 R13 2.54502 0.00013 0.00000 0.00026 0.00027 2.54529 R14 2.05900 0.00001 0.00000 -0.00003 -0.00003 2.05897 R15 2.75568 -0.00017 0.00000 -0.00026 -0.00233 2.75335 R16 2.05718 0.00000 0.00000 0.00002 0.00002 2.05721 R17 2.05652 0.00000 0.00000 -0.00016 -0.00016 2.05636 R18 2.65613 0.00031 0.00000 -0.00104 -0.00104 2.65509 R19 2.65081 0.00079 0.00000 0.00186 0.00186 2.65266 A1 2.15563 -0.00001 0.00000 0.00031 0.00031 2.15593 A2 2.16606 -0.00002 0.00000 0.00158 0.00158 2.16764 A3 1.96147 0.00003 0.00000 -0.00192 -0.00192 1.95955 A4 2.14472 0.00002 0.00000 0.00145 -0.00090 2.14382 A5 2.09561 -0.00011 0.00000 -0.00066 -0.00302 2.09258 A6 2.04285 0.00010 0.00000 -0.00079 0.00391 2.04676 A7 2.13547 0.00052 0.00000 -0.00168 -0.00644 2.12903 A8 2.04644 -0.00027 0.00000 0.00066 -0.00819 2.03825 A9 1.25899 0.00060 0.00000 -0.02475 -0.03884 1.22015 A10 2.10127 -0.00025 0.00000 0.00099 0.01456 2.11583 A11 0.87945 -0.00007 0.00000 0.03267 0.05000 0.92946 A12 2.96478 -0.00035 0.00000 -0.01679 -0.03267 2.93211 A13 2.14879 0.00002 0.00000 -0.00056 -0.00056 2.14824 A14 2.15532 -0.00004 0.00000 0.00017 0.00017 2.15549 A15 1.97907 0.00002 0.00000 0.00039 0.00039 1.97946 A16 2.02976 0.00001 0.00000 -0.00092 -0.00097 2.02879 A17 2.13334 0.00000 0.00000 0.00030 0.00040 2.13374 A18 2.12008 -0.00001 0.00000 0.00060 0.00054 2.12062 A19 2.13111 0.00018 0.00000 -0.00099 0.00354 2.13464 A20 2.03146 -0.00017 0.00000 0.00032 -0.00195 2.02951 A21 2.12060 -0.00001 0.00000 0.00064 -0.00164 2.11896 A22 2.10671 0.00005 0.00000 0.00021 0.00067 2.10738 A23 2.12930 -0.00002 0.00000 -0.00101 -0.00124 2.12806 A24 2.04717 -0.00003 0.00000 0.00080 0.00057 2.04774 A25 2.10553 -0.00006 0.00000 -0.00050 -0.00233 2.10319 A26 2.12986 0.00004 0.00000 0.00005 0.00096 2.13082 A27 2.04780 0.00002 0.00000 0.00045 0.00136 2.04916 A28 2.42747 0.00001 0.00000 0.00268 0.00268 2.43015 A29 2.16227 0.00131 0.00000 0.03707 0.03707 2.19934 D1 3.14036 -0.00002 0.00000 -0.00942 -0.00934 3.13102 D2 -0.00558 -0.00005 0.00000 -0.01108 -0.01116 -0.01674 D3 -0.00952 0.00015 0.00000 -0.01378 -0.01370 -0.02321 D4 3.12773 0.00012 0.00000 -0.01544 -0.01552 3.11221 D5 -0.03876 -0.00002 0.00000 -0.05635 -0.05722 -0.09598 D6 3.10611 -0.00011 0.00000 -0.04630 -0.04724 3.05888 D7 0.03664 0.00003 0.00000 0.06687 0.07039 0.10703 D8 3.10706 0.00001 0.00000 -0.05474 -0.05543 3.05163 D9 -0.03126 -0.00008 0.00000 -0.04468 -0.04544 -0.07670 D10 -3.10073 0.00005 0.00000 0.06848 0.07218 -3.02854 D11 0.02427 0.00007 0.00000 0.02455 0.02508 0.04934 D12 -3.11292 0.00006 0.00000 0.02906 0.03013 -3.08279 D13 -3.12142 0.00004 0.00000 0.02299 0.02335 -3.09808 D14 0.02457 0.00003 0.00000 0.02750 0.02839 0.05297 D15 -0.01292 0.00018 0.00000 0.00186 0.00062 -0.01230 D16 3.12746 0.00019 0.00000 0.00247 0.00123 3.12868 D17 3.12530 0.00027 0.00000 -0.00851 -0.00985 3.11545 D18 -0.01752 0.00029 0.00000 -0.00790 -0.00924 -0.02676 D19 -0.10612 0.00010 0.00000 -0.14733 -0.14475 -0.25086 D20 3.03425 0.00012 0.00000 -0.14672 -0.14414 2.89012 D21 0.02037 0.00009 0.00000 0.03782 0.03813 0.05850 D22 -3.12697 0.00011 0.00000 0.03165 0.03151 -3.09546 D23 -3.11801 0.00000 0.00000 0.04768 0.04808 -3.06994 D24 0.01783 0.00002 0.00000 0.04150 0.04145 0.05929 D25 2.76141 0.00005 0.00000 -0.58227 -0.58072 2.18069 D26 -0.38593 0.00007 0.00000 -0.58844 -0.58734 -0.97328 D27 -3.11562 -0.00005 0.00000 -0.05559 -0.05420 3.11336 D28 -0.05673 -0.00008 0.00000 -0.18863 -0.18658 -0.24331 D29 0.39875 -0.00003 0.00000 0.52007 0.51663 0.91538 D30 -0.00476 0.00003 0.00000 0.00009 0.00009 -0.00467 D31 3.13855 -0.00002 0.00000 -0.00594 -0.00623 3.13231 D32 3.14146 0.00002 0.00000 0.00484 0.00540 -3.13632 D33 0.00159 -0.00003 0.00000 -0.00119 -0.00092 0.00066 D34 -0.00036 -0.00004 0.00000 -0.01048 -0.01036 -0.01072 D35 3.13752 0.00002 0.00000 -0.01154 -0.01176 3.12576 D36 -3.13591 -0.00006 0.00000 -0.00400 -0.00341 -3.13932 D37 0.00197 0.00000 0.00000 -0.00505 -0.00480 -0.00284 D38 -0.00814 -0.00002 0.00000 -0.00955 -0.01000 -0.01814 D39 3.13182 0.00002 0.00000 -0.00379 -0.00397 3.12785 D40 3.13700 -0.00008 0.00000 -0.00854 -0.00866 3.12834 D41 -0.00623 -0.00003 0.00000 -0.00278 -0.00263 -0.00886 D42 2.45291 0.00016 0.00000 -0.06269 -0.06269 2.39022 Item Value Threshold Converged? Maximum Force 0.001312 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.483071 0.001800 NO RMS Displacement 0.126244 0.001200 NO Predicted change in Energy= 1.071290D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.747577 0.068853 -1.192453 2 6 0 -0.476347 0.501607 -1.220052 3 6 0 -0.090748 1.838416 -1.746180 4 6 0 -0.982166 2.658360 -2.328985 5 1 0 0.308165 -1.351150 -0.364754 6 6 0 0.603795 -0.359306 -0.707207 7 6 0 1.327415 2.220506 -1.614585 8 6 0 2.254186 1.384478 -1.108303 9 6 0 1.884269 0.051598 -0.650619 10 1 0 1.592378 3.218649 -1.961920 11 1 0 3.302199 1.667714 -1.027338 12 1 0 2.678570 -0.583470 -0.263446 13 16 0 -5.549190 2.439417 -2.012043 14 8 0 -4.625723 1.447157 -1.642325 15 8 0 -6.747712 2.560982 -2.732613 16 1 0 -2.038921 -0.902529 -0.821960 17 1 0 -2.599222 0.654306 -1.527073 18 1 0 -2.022425 2.399373 -2.462228 19 1 0 -0.732129 3.636157 -2.708146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343154 0.000000 3 C 2.486574 1.487466 0.000000 4 C 2.929693 2.477331 1.344097 0.000000 5 H 2.632028 2.186253 3.498686 4.647507 0.000000 6 C 2.438798 1.473394 2.528209 3.775149 1.090149 7 C 3.776690 2.522663 1.474617 2.456878 3.918887 8 C 4.213319 2.871891 2.472177 3.686029 3.438535 9 C 3.672082 2.469670 2.879872 4.222389 2.129207 10 H 4.654954 3.494611 2.187350 2.660252 5.008314 11 H 5.299421 3.959085 3.472457 4.586006 4.303115 12 H 4.569394 3.470734 3.966504 5.308192 2.493675 13 S 4.554509 5.487812 5.497860 4.583240 7.168721 14 O 3.222706 4.276646 4.553007 3.900516 5.814289 15 O 5.795183 6.771919 6.768332 5.780477 8.408147 16 H 1.079689 2.138156 3.487455 4.008463 2.432922 17 H 1.086290 2.150390 2.782547 2.697065 3.718298 18 H 2.668182 2.744972 2.135128 1.080262 4.888504 19 H 4.006759 3.479261 2.137434 1.078133 5.607757 6 7 8 9 10 6 C 0.000000 7 C 2.828851 0.000000 8 C 2.434224 1.346911 0.000000 9 C 1.345978 2.437925 1.457011 0.000000 10 H 3.918337 1.089557 2.128576 3.440192 0.000000 11 H 3.390085 2.133122 1.088628 2.182722 2.490448 12 H 2.133510 3.393152 2.183278 1.088177 4.303573 13 S 6.884379 6.891559 7.926052 7.925368 7.184128 14 O 5.611205 6.003224 6.900888 6.731349 6.473416 15 O 8.165477 8.159263 9.222619 9.227285 8.401404 16 H 2.700409 4.659809 4.872695 4.041179 5.609808 17 H 3.458166 4.228371 4.925859 4.607941 4.932997 18 H 4.193739 3.460046 4.599187 4.904715 3.740096 19 H 4.663924 2.727942 4.067879 4.891628 2.476792 11 12 13 14 15 11 H 0.000000 12 H 2.457697 0.000000 13 S 8.939365 8.938203 0.000000 14 O 7.954798 7.705677 1.405013 0.000000 15 O 10.232624 10.239100 1.403729 2.632901 0.000000 16 H 5.930926 4.761140 4.990680 3.589648 6.149733 17 H 6.008619 5.566322 3.481971 2.179129 4.722150 18 H 5.562899 5.985929 3.555607 2.890696 4.735775 19 H 4.793296 5.951024 5.012067 4.592143 6.110960 16 17 18 19 16 H 0.000000 17 H 1.798571 0.000000 18 H 3.686910 2.062151 0.000000 19 H 5.085772 3.711119 1.804155 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 0.435371 -1.396639 -0.171024 2 6 0 1.578822 -0.694638 -0.109557 3 6 0 1.612530 0.792393 -0.096947 4 6 0 0.500897 1.531099 -0.255627 5 1 0 2.829354 -2.487873 -0.096009 6 6 0 2.870818 -1.399791 -0.043252 7 6 0 2.932236 1.425636 0.081590 8 6 0 4.069747 0.708793 0.161425 9 6 0 4.040166 -0.745987 0.086455 10 1 0 2.942015 2.513875 0.134288 11 1 0 5.042379 1.183487 0.278743 12 1 0 4.992156 -1.269982 0.143668 13 16 0 -3.834853 0.131915 0.244026 14 8 0 -2.690629 -0.676489 0.137742 15 8 0 -5.128625 0.219245 -0.293544 16 1 0 0.398292 -2.475519 -0.190323 17 1 0 -0.554603 -0.950126 -0.195596 18 1 0 -0.476822 1.099160 -0.412028 19 1 0 0.495387 2.609092 -0.239135 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9583241 0.2899856 0.2657384 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 305.5308064271 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003041 -0.000083 0.003283 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143358528807E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9996 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 0.000054718 -0.000192507 0.000580752 2 6 -0.000244255 -0.000865714 -0.000047159 3 6 -0.000006121 -0.001279173 0.000491248 4 6 0.001986826 0.000769244 0.000471351 5 1 0.000067661 -0.000120090 -0.000120293 6 6 -0.000884591 -0.000519023 0.000086716 7 6 -0.001664236 0.001159932 -0.000970758 8 6 0.000020538 0.000603567 -0.000575636 9 6 0.000649853 -0.000120975 0.000455337 10 1 -0.000182306 0.000139719 0.000058814 11 1 0.000008182 0.000103775 0.000227463 12 1 0.000068028 -0.000059366 -0.000118108 13 16 -0.001012632 0.000602931 -0.000104435 14 8 0.000537026 -0.000033217 -0.000515703 15 8 0.000288989 -0.000151673 0.000237929 16 1 0.000051165 0.000057544 0.000129785 17 1 0.000256487 -0.000090771 -0.000180930 18 1 -0.000150265 0.000222548 0.000221864 19 1 0.000154935 -0.000226749 -0.000328235 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986826 RMS 0.000562135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001935366 RMS 0.000494619 Search for a saddle point. Step number 83 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 82 83 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00001 0.00049 0.00438 0.00720 0.00989 Eigenvalues --- 0.01191 0.01760 0.01864 0.02020 0.02282 Eigenvalues --- 0.02394 0.02856 0.03022 0.03559 0.03669 Eigenvalues --- 0.04937 0.06710 0.08606 0.09264 0.09624 Eigenvalues --- 0.10453 0.10711 0.10825 0.10970 0.11044 Eigenvalues --- 0.11339 0.11506 0.13335 0.15138 0.15664 Eigenvalues --- 0.18612 0.25024 0.26185 0.26445 0.26565 Eigenvalues --- 0.27129 0.27506 0.27682 0.28007 0.28108 Eigenvalues --- 0.40571 0.41747 0.42856 0.45197 0.53604 Eigenvalues --- 0.59967 0.63147 0.66040 0.69269 0.72753 Eigenvalues --- 1.59122 Eigenvectors required to have negative eigenvalues: D26 D25 D28 D42 D27 1 0.51530 0.50693 0.36243 0.34053 0.23044 D29 R8 D7 D10 D19 1 -0.19873 -0.16389 -0.15876 -0.15556 0.13250 RFO step: Lambda0=1.386169706D-04 Lambda=-2.64850845D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16969944 RMS(Int)= 0.05369109 Iteration 2 RMS(Cart)= 0.07486487 RMS(Int)= 0.01220383 Iteration 3 RMS(Cart)= 0.02191594 RMS(Int)= 0.00550402 Iteration 4 RMS(Cart)= 0.00069419 RMS(Int)= 0.00549816 Iteration 5 RMS(Cart)= 0.00000730 RMS(Int)= 0.00549815 Iteration 6 RMS(Cart)= 0.00000024 RMS(Int)= 0.00549815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53819 -0.00026 0.00000 0.00034 0.00034 2.53854 R2 2.04032 -0.00002 0.00000 -0.00052 -0.00052 2.03980 R3 2.05279 -0.00019 0.00000 -0.00050 -0.00050 2.05229 R4 2.81090 0.00145 0.00000 -0.00270 0.00094 2.81184 R5 2.78431 0.00018 0.00000 -0.00121 -0.00145 2.78286 R6 2.53997 -0.00101 0.00000 -0.00081 -0.00081 2.53917 R7 2.78662 -0.00150 0.00000 -0.00121 0.00228 2.78890 R8 8.60394 0.00014 0.00000 0.22374 0.22374 8.82768 R9 2.04140 0.00006 0.00000 -0.00073 -0.00073 2.04067 R10 2.03738 -0.00005 0.00000 -0.00029 -0.00029 2.03709 R11 2.06008 0.00005 0.00000 0.00004 0.00004 2.06012 R12 2.54353 0.00084 0.00000 0.00312 -0.00050 2.54302 R13 2.54529 -0.00019 0.00000 0.00102 0.00096 2.54625 R14 2.05897 0.00006 0.00000 0.00035 0.00035 2.05932 R15 2.75335 0.00054 0.00000 -0.00016 -0.00376 2.74959 R16 2.05721 0.00005 0.00000 -0.00032 -0.00032 2.05688 R17 2.05636 0.00004 0.00000 0.00042 0.00042 2.05678 R18 2.65509 0.00076 0.00000 -0.00001 -0.00001 2.65508 R19 2.65266 -0.00038 0.00000 -0.00473 -0.00473 2.64794 A1 2.15593 0.00000 0.00000 -0.00028 -0.00031 2.15563 A2 2.16764 -0.00014 0.00000 -0.00121 -0.00123 2.16641 A3 1.95955 0.00013 0.00000 0.00137 0.00135 1.96090 A4 2.14382 0.00067 0.00000 -0.00024 -0.00434 2.13948 A5 2.09258 -0.00051 0.00000 0.00468 0.00053 2.09311 A6 2.04676 -0.00017 0.00000 -0.00446 0.00377 2.05053 A7 2.12903 0.00186 0.00000 0.02238 0.01496 2.14399 A8 2.03825 0.00008 0.00000 0.00877 -0.00606 2.03218 A9 1.22015 0.00041 0.00000 -0.01600 -0.03997 1.18018 A10 2.11583 -0.00194 0.00000 -0.03116 -0.00892 2.10692 A11 0.92946 0.00148 0.00000 0.06630 0.09264 1.02209 A12 2.93211 -0.00079 0.00000 -0.10381 -0.10912 2.82299 A13 2.14824 0.00023 0.00000 0.00315 0.00314 2.15138 A14 2.15549 -0.00020 0.00000 0.00008 0.00007 2.15556 A15 1.97946 -0.00003 0.00000 -0.00322 -0.00323 1.97623 A16 2.02879 0.00019 0.00000 0.00243 0.00225 2.03104 A17 2.13374 -0.00025 0.00000 -0.00012 0.00012 2.13386 A18 2.12062 0.00006 0.00000 -0.00245 -0.00268 2.11794 A19 2.13464 0.00042 0.00000 -0.00291 0.00492 2.13957 A20 2.02951 -0.00039 0.00000 0.00155 -0.00235 2.02716 A21 2.11896 -0.00002 0.00000 0.00129 -0.00267 2.11629 A22 2.10738 0.00005 0.00000 -0.00234 -0.00163 2.10575 A23 2.12806 -0.00002 0.00000 0.00216 0.00179 2.12984 A24 2.04774 -0.00002 0.00000 0.00014 -0.00024 2.04750 A25 2.10319 -0.00014 0.00000 0.00332 0.00023 2.10343 A26 2.13082 0.00009 0.00000 -0.00258 -0.00104 2.12978 A27 2.04916 0.00005 0.00000 -0.00072 0.00082 2.04998 A28 2.43015 -0.00029 0.00000 0.02427 0.02427 2.45441 A29 2.19934 0.00109 0.00000 0.07116 0.07116 2.27050 D1 3.13102 0.00017 0.00000 0.00751 0.00776 3.13878 D2 -0.01674 0.00007 0.00000 0.00231 0.00207 -0.01468 D3 -0.02321 0.00024 0.00000 -0.00567 -0.00543 -0.02864 D4 3.11221 0.00014 0.00000 -0.01087 -0.01112 3.10109 D5 -0.09598 -0.00004 0.00000 0.02741 0.02564 -0.07034 D6 3.05888 -0.00035 0.00000 0.02895 0.02721 3.08609 D7 0.10703 0.00032 0.00000 0.17177 0.17900 0.28603 D8 3.05163 0.00006 0.00000 0.03246 0.03121 3.08284 D9 -0.07670 -0.00025 0.00000 0.03399 0.03278 -0.04392 D10 -3.02854 0.00042 0.00000 0.17681 0.18457 -2.84397 D11 0.04934 0.00022 0.00000 -0.01699 -0.01595 0.03339 D12 -3.08279 0.00027 0.00000 0.00047 0.00268 -3.08012 D13 -3.09808 0.00013 0.00000 -0.02190 -0.02139 -3.11947 D14 0.05297 0.00018 0.00000 -0.00443 -0.00276 0.05021 D15 -0.01230 0.00013 0.00000 0.01590 0.01338 0.00108 D16 3.12868 0.00019 0.00000 0.02360 0.02107 -3.13343 D17 3.11545 0.00047 0.00000 0.01462 0.01177 3.12722 D18 -0.02676 0.00053 0.00000 0.02231 0.01946 -0.00729 D19 -0.25086 -0.00006 0.00000 -0.14118 -0.13580 -0.38667 D20 2.89012 0.00000 0.00000 -0.13349 -0.12811 2.76201 D21 0.05850 0.00016 0.00000 -0.04386 -0.04380 0.01470 D22 -3.09546 0.00017 0.00000 -0.05003 -0.05085 3.13687 D23 -3.06994 -0.00018 0.00000 -0.04277 -0.04246 -3.11239 D24 0.05929 -0.00017 0.00000 -0.04894 -0.04951 0.00978 D25 2.18069 0.00030 0.00000 -0.44954 -0.44478 1.73590 D26 -0.97328 0.00032 0.00000 -0.45572 -0.45183 -1.42511 D27 3.11336 -0.00007 0.00000 -0.23733 -0.23464 2.87872 D28 -0.24331 0.00005 0.00000 -0.37666 -0.37025 -0.61356 D29 0.91538 -0.00045 0.00000 0.10887 0.09977 1.01515 D30 -0.00467 -0.00003 0.00000 -0.01902 -0.01927 -0.02394 D31 3.13231 -0.00003 0.00000 -0.01273 -0.01336 3.11895 D32 -3.13632 0.00002 0.00000 -0.00068 0.00025 -3.13607 D33 0.00066 0.00003 0.00000 0.00561 0.00616 0.00682 D34 -0.01072 0.00001 0.00000 0.02239 0.02312 0.01240 D35 3.12576 0.00007 0.00000 0.01315 0.01292 3.13868 D36 -3.13932 0.00000 0.00000 0.02887 0.03052 -3.10880 D37 -0.00284 0.00006 0.00000 0.01964 0.02032 0.01748 D38 -0.01814 -0.00010 0.00000 0.01048 0.00962 -0.00851 D39 3.12785 -0.00010 0.00000 0.00448 0.00398 3.13183 D40 3.12834 -0.00015 0.00000 0.01930 0.01935 -3.13550 D41 -0.00886 -0.00016 0.00000 0.01330 0.01371 0.00485 D42 2.39022 0.00013 0.00000 -0.40630 -0.40630 1.98391 Item Value Threshold Converged? Maximum Force 0.001935 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.888381 0.001800 NO RMS Displacement 0.232663 0.001200 NO Predicted change in Energy=-1.071361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.712973 0.009086 -1.455288 2 6 0 -0.458863 0.477808 -1.345463 3 6 0 -0.052181 1.809265 -1.870698 4 6 0 -0.885520 2.605873 -2.560922 5 1 0 0.258743 -1.311145 -0.312058 6 6 0 0.570992 -0.330188 -0.670798 7 6 0 1.341747 2.219593 -1.612536 8 6 0 2.218511 1.436800 -0.953705 9 6 0 1.823086 0.121602 -0.473105 10 1 0 1.635871 3.193464 -2.003188 11 1 0 3.245490 1.747480 -0.770594 12 1 0 2.575458 -0.470682 0.044345 13 16 0 -5.694505 2.362186 -1.541932 14 8 0 -4.689827 1.380545 -1.509476 15 8 0 -6.772590 2.783057 -2.331894 16 1 0 -2.023630 -0.954973 -1.082165 17 1 0 -2.532478 0.561171 -1.905908 18 1 0 -1.908364 2.341334 -2.784391 19 1 0 -0.600151 3.568843 -2.952451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343337 0.000000 3 C 2.484237 1.487964 0.000000 4 C 2.941157 2.487576 1.343669 0.000000 5 H 2.633941 2.187061 3.501855 4.659372 0.000000 6 C 2.438652 1.472627 2.530881 3.783444 1.090169 7 C 3.773908 2.519393 1.475823 2.451401 3.915386 8 C 4.212661 2.870796 2.477024 3.685768 3.435637 9 C 3.671655 2.468842 2.884111 4.226952 2.127408 10 H 4.653517 3.492177 2.187027 2.648348 5.004788 11 H 5.298789 3.957874 3.476878 4.583378 4.299546 12 H 4.568338 3.469625 3.971150 5.313282 2.490094 13 S 4.625709 5.567893 5.678875 4.921794 7.102613 14 O 3.278033 4.329306 4.671406 4.132761 5.759110 15 O 5.836358 6.793407 6.806237 5.894187 8.383428 16 H 1.079415 2.137915 3.485599 4.020153 2.434985 17 H 1.086023 2.149635 2.776842 2.705979 3.719790 18 H 2.691481 2.764832 2.136199 1.079875 4.914202 19 H 4.018923 3.486670 2.136955 1.077981 5.614593 6 7 8 9 10 6 C 0.000000 7 C 2.825300 0.000000 8 C 2.432407 1.347419 0.000000 9 C 1.345711 2.435479 1.455020 0.000000 10 H 3.914762 1.089745 2.127617 3.436938 0.000000 11 H 3.388156 2.134477 1.088456 2.180645 2.490186 12 H 2.132851 3.391883 2.182201 1.088402 4.301300 13 S 6.874896 7.038051 7.988628 7.916867 7.391766 14 O 5.595194 6.090526 6.930886 6.713943 6.598855 15 O 8.147375 8.165625 9.195200 9.188258 8.424886 16 H 2.700303 4.656707 4.871636 4.040691 5.608009 17 H 3.457100 4.224459 4.923953 4.606200 4.930879 18 H 4.213254 3.457064 4.604421 4.918635 3.728004 19 H 4.666900 2.717870 4.060227 4.889039 2.458008 11 12 13 14 15 11 H 0.000000 12 H 2.456280 0.000000 13 S 8.994239 8.884464 0.000000 14 O 7.978085 7.656746 1.405009 0.000000 15 O 10.191761 10.179358 1.401228 2.642217 0.000000 16 H 5.929920 4.759745 4.968929 3.570132 6.171492 17 H 6.006761 5.564101 3.657123 2.341513 4.805912 18 H 5.565092 6.001153 3.984847 3.207032 4.905157 19 H 4.781926 5.948364 5.421995 4.857599 6.253124 16 17 18 19 16 H 0.000000 17 H 1.798936 0.000000 18 H 3.711670 2.080921 0.000000 19 H 5.097957 3.724947 1.801790 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 0.442930 -1.297824 -0.548174 2 6 0 1.589930 -0.652454 -0.279021 3 6 0 1.680840 0.831785 -0.226020 4 6 0 0.645407 1.636217 -0.519643 5 1 0 2.735637 -2.503890 -0.072207 6 6 0 2.817831 -1.418747 -0.007573 7 6 0 2.990620 1.396709 0.152649 8 6 0 4.062628 0.626288 0.422446 9 6 0 3.975060 -0.823463 0.335054 10 1 0 3.053195 2.484158 0.185552 11 1 0 5.025298 1.052766 0.698344 12 1 0 4.875008 -1.394718 0.555006 13 16 0 -3.900181 -0.014867 0.394480 14 8 0 -2.729625 -0.689596 0.009006 15 8 0 -5.113559 0.440186 -0.138510 16 1 0 0.360558 -2.373164 -0.592838 17 1 0 -0.508115 -0.803183 -0.722211 18 1 0 -0.326104 1.267738 -0.813785 19 1 0 0.701409 2.712382 -0.491813 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6897611 0.2852707 0.2633039 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 304.3501314403 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999741 -0.022313 0.001167 0.004411 Ang= -2.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.140333056392E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9996 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 -0.000618455 0.000427736 0.000594892 2 6 -0.001755929 0.000432124 -0.000760644 3 6 0.002706186 -0.001804155 0.000836379 4 6 0.000984336 -0.000497744 0.000530588 5 1 -0.000065774 -0.000302424 -0.000658204 6 6 -0.001418803 -0.000263850 0.001307609 7 6 -0.000779626 0.001030627 -0.001525109 8 6 -0.000210579 0.001583402 -0.001784632 9 6 0.000809988 -0.001169495 0.001090129 10 1 -0.000332608 0.000516722 0.000682717 11 1 0.000001451 0.000322686 0.000084953 12 1 0.000127991 -0.000088084 -0.000180160 13 16 0.001573267 -0.000376063 0.001978319 14 8 -0.000546986 0.000583173 -0.001393185 15 8 -0.000631670 -0.000197484 -0.001015214 16 1 -0.000047346 -0.000142038 -0.000057344 17 1 0.000338732 -0.000303386 0.000147790 18 1 -0.000243670 0.000060600 0.000065281 19 1 0.000109495 0.000187656 0.000055832 ------------------------------------------------------------------- Cartesian Forces: Max 0.002706186 RMS 0.000905858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002208902 RMS 0.000586223 Search for a saddle point. Step number 84 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 83 84 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- 0.00024 0.00096 0.00381 0.00651 0.00984 Eigenvalues --- 0.01185 0.01738 0.01814 0.02017 0.02296 Eigenvalues --- 0.02387 0.02794 0.03047 0.03505 0.03666 Eigenvalues --- 0.05105 0.06719 0.08581 0.08810 0.09504 Eigenvalues --- 0.10442 0.10717 0.10786 0.10962 0.10998 Eigenvalues --- 0.11317 0.11516 0.12984 0.15139 0.15667 Eigenvalues --- 0.18577 0.25023 0.26180 0.26444 0.26563 Eigenvalues --- 0.27135 0.27505 0.27678 0.28013 0.28108 Eigenvalues --- 0.40526 0.41738 0.42856 0.45108 0.53589 Eigenvalues --- 0.59728 0.63101 0.66021 0.69262 0.72749 Eigenvalues --- 1.58160 Eigenvectors required to have negative eigenvalues: D42 D28 D27 D26 D25 1 0.44966 0.40669 0.35083 0.34225 0.33887 R8 D7 D10 D6 D29 1 -0.21244 -0.19070 -0.16763 -0.14551 0.12550 RFO step: Lambda0=4.958679200D-04 Lambda=-2.48480492D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.787 Iteration 1 RMS(Cart)= 0.19044888 RMS(Int)= 0.05142965 Iteration 2 RMS(Cart)= 0.08922963 RMS(Int)= 0.01429853 Iteration 3 RMS(Cart)= 0.02037002 RMS(Int)= 0.00149149 Iteration 4 RMS(Cart)= 0.00139998 RMS(Int)= 0.00099003 Iteration 5 RMS(Cart)= 0.00000710 RMS(Int)= 0.00099002 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53854 0.00026 0.00000 0.00240 0.00240 2.54094 R2 2.03980 0.00012 0.00000 0.00178 0.00178 2.04158 R3 2.05229 -0.00047 0.00000 -0.00335 -0.00335 2.04894 R4 2.81184 0.00029 0.00000 -0.00764 -0.00842 2.80343 R5 2.78286 0.00024 0.00000 0.00018 -0.00013 2.78273 R6 2.53917 -0.00101 0.00000 0.00038 0.00038 2.53954 R7 2.78890 -0.00164 0.00000 -0.00439 -0.00478 2.78412 R8 8.82768 -0.00043 0.00000 0.24470 0.24470 9.07237 R9 2.04067 0.00020 0.00000 -0.00041 -0.00041 2.04026 R10 2.03709 0.00018 0.00000 0.00210 0.00210 2.03919 R11 2.06012 0.00007 0.00000 -0.00006 -0.00006 2.06006 R12 2.54302 0.00162 0.00000 0.00267 0.00311 2.54613 R13 2.54625 -0.00086 0.00000 -0.00165 -0.00130 2.54495 R14 2.05932 0.00013 0.00000 -0.00047 -0.00047 2.05885 R15 2.74959 0.00221 0.00000 0.00638 0.00714 2.75673 R16 2.05688 0.00011 0.00000 0.00022 0.00022 2.05710 R17 2.05678 0.00005 0.00000 -0.00090 -0.00090 2.05588 R18 2.65508 -0.00110 0.00000 -0.00696 -0.00696 2.64813 R19 2.64794 0.00100 0.00000 0.00551 0.00551 2.65344 A1 2.15563 0.00002 0.00000 -0.00203 -0.00204 2.15358 A2 2.16641 0.00004 0.00000 0.00612 0.00611 2.17252 A3 1.96090 -0.00006 0.00000 -0.00430 -0.00431 1.95659 A4 2.13948 0.00062 0.00000 0.00896 0.01027 2.14975 A5 2.09311 -0.00004 0.00000 -0.00065 0.00068 2.09379 A6 2.05053 -0.00058 0.00000 -0.00796 -0.01113 2.03940 A7 2.14399 -0.00069 0.00000 -0.01776 -0.01697 2.12703 A8 2.03218 0.00164 0.00000 0.02007 0.01820 2.05038 A9 1.18018 -0.00167 0.00000 -0.08533 -0.08307 1.09711 A10 2.10692 -0.00095 0.00000 -0.00280 -0.00240 2.10452 A11 1.02209 0.00081 0.00000 0.08110 0.07982 1.10191 A12 2.82299 0.00028 0.00000 0.00666 0.00122 2.82421 A13 2.15138 0.00014 0.00000 0.00443 0.00442 2.15580 A14 2.15556 -0.00017 0.00000 0.00015 0.00015 2.15571 A15 1.97623 0.00003 0.00000 -0.00455 -0.00456 1.97168 A16 2.03104 0.00000 0.00000 -0.00427 -0.00352 2.02751 A17 2.13386 -0.00050 0.00000 0.00167 -0.00012 2.13374 A18 2.11794 0.00051 0.00000 0.00325 0.00399 2.12193 A19 2.13957 -0.00045 0.00000 -0.01098 -0.01287 2.12670 A20 2.02716 0.00009 0.00000 0.00385 0.00479 2.03195 A21 2.11629 0.00035 0.00000 0.00715 0.00810 2.12439 A22 2.10575 0.00013 0.00000 0.00133 0.00058 2.10633 A23 2.12984 -0.00031 0.00000 -0.00196 -0.00160 2.12824 A24 2.04750 0.00019 0.00000 0.00052 0.00089 2.04839 A25 2.10343 -0.00025 0.00000 0.00165 0.00105 2.10448 A26 2.12978 0.00017 0.00000 0.00078 0.00108 2.13086 A27 2.04998 0.00008 0.00000 -0.00243 -0.00213 2.04785 A28 2.45441 -0.00182 0.00000 0.02077 0.02077 2.47519 A29 2.27050 0.00036 0.00000 0.05276 0.05276 2.32327 D1 3.13878 -0.00001 0.00000 -0.04481 -0.04500 3.09378 D2 -0.01468 -0.00016 0.00000 -0.00892 -0.00874 -0.02341 D3 -0.02864 0.00013 0.00000 -0.05552 -0.05571 -0.08435 D4 3.10109 -0.00002 0.00000 -0.01963 -0.01944 3.08165 D5 -0.07034 0.00000 0.00000 0.15042 0.15029 0.07995 D6 3.08609 -0.00031 0.00000 0.18830 0.18914 -3.00796 D7 0.28603 -0.00037 0.00000 0.20520 0.20514 0.49117 D8 3.08284 0.00015 0.00000 0.11532 0.11500 -3.08534 D9 -0.04392 -0.00017 0.00000 0.15320 0.15385 0.10993 D10 -2.84397 -0.00022 0.00000 0.17010 0.16985 -2.67412 D11 0.03339 0.00045 0.00000 -0.12330 -0.12288 -0.08949 D12 -3.08012 0.00000 0.00000 -0.14906 -0.14845 3.05462 D13 -3.11947 0.00031 0.00000 -0.08911 -0.08871 3.07500 D14 0.05021 -0.00013 0.00000 -0.11486 -0.11429 -0.06408 D15 0.00108 -0.00033 0.00000 0.00136 0.00053 0.00161 D16 -3.13343 -0.00047 0.00000 -0.00451 -0.00534 -3.13877 D17 3.12722 0.00003 0.00000 -0.03791 -0.03934 3.08788 D18 -0.00729 -0.00012 0.00000 -0.04379 -0.04521 -0.05251 D19 -0.38667 0.00056 0.00000 -0.02414 -0.02188 -0.40854 D20 2.76201 0.00042 0.00000 -0.03001 -0.02775 2.73425 D21 0.01470 0.00034 0.00000 -0.09646 -0.09702 -0.08232 D22 3.13687 0.00050 0.00000 -0.09557 -0.09625 3.04062 D23 -3.11239 0.00003 0.00000 -0.05930 -0.05856 3.11223 D24 0.00978 0.00019 0.00000 -0.05840 -0.05780 -0.04801 D25 1.73590 0.00020 0.00000 -0.31151 -0.31176 1.42414 D26 -1.42511 0.00037 0.00000 -0.31062 -0.31100 -1.73611 D27 2.87872 -0.00023 0.00000 -0.41653 -0.41663 2.46209 D28 -0.61356 0.00015 0.00000 -0.45642 -0.45632 -1.06988 D29 1.01515 -0.00060 0.00000 -0.22495 -0.22495 0.79020 D30 -0.02394 0.00020 0.00000 0.00688 0.00740 -0.01654 D31 3.11895 0.00025 0.00000 0.00439 0.00449 3.12344 D32 -3.13607 -0.00026 0.00000 -0.02002 -0.01942 3.12770 D33 0.00682 -0.00021 0.00000 -0.02251 -0.02233 -0.01550 D34 0.01240 -0.00024 0.00000 -0.01022 -0.01069 0.00172 D35 3.13868 0.00000 0.00000 -0.01859 -0.01881 3.11987 D36 -3.10880 -0.00041 0.00000 -0.01111 -0.01144 -3.12024 D37 0.01748 -0.00017 0.00000 -0.01948 -0.01957 -0.00209 D38 -0.00851 -0.00002 0.00000 0.05906 0.05892 0.05041 D39 3.13183 -0.00007 0.00000 0.06144 0.06170 -3.08965 D40 -3.13550 -0.00025 0.00000 0.06707 0.06671 -3.06879 D41 0.00485 -0.00030 0.00000 0.06945 0.06949 0.07434 D42 1.98391 -0.00002 0.00000 -0.50237 -0.50237 1.48154 Item Value Threshold Converged? Maximum Force 0.002209 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 1.261031 0.001800 NO RMS Displacement 0.273961 0.001200 NO Predicted change in Energy= 4.561180D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660288 -0.025475 -1.770422 2 6 0 -0.470656 0.508147 -1.441792 3 6 0 0.001296 1.817504 -1.955255 4 6 0 -0.777319 2.602524 -2.719117 5 1 0 0.063457 -1.157494 -0.132947 6 6 0 0.446059 -0.228164 -0.555279 7 6 0 1.390891 2.204428 -1.655403 8 6 0 2.182948 1.454076 -0.865909 9 6 0 1.686793 0.216070 -0.274920 10 1 0 1.750053 3.121504 -2.121209 11 1 0 3.216007 1.728205 -0.659442 12 1 0 2.355867 -0.321600 0.393530 13 16 0 -5.790909 2.037627 -1.174145 14 8 0 -4.743912 1.196248 -1.573642 15 8 0 -6.665128 3.020898 -1.664585 16 1 0 -1.989519 -0.997530 -1.432957 17 1 0 -2.411644 0.473574 -2.372099 18 1 0 -1.784672 2.342865 -3.008046 19 1 0 -0.460508 3.557712 -3.108587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344609 0.000000 3 C 2.488291 1.483509 0.000000 4 C 2.930193 2.472249 1.343869 0.000000 5 H 2.633266 2.184654 3.489310 4.640357 0.000000 6 C 2.440154 1.472558 2.518433 3.767180 1.090139 7 C 3.780924 2.527520 1.473294 2.447673 3.922049 8 C 4.216358 2.875420 2.465434 3.676479 3.442349 9 C 3.673938 2.470119 2.868626 4.212019 2.131209 10 H 4.653703 3.496111 2.187718 2.648480 5.010750 11 H 5.299804 3.961326 3.467200 4.577483 4.306161 12 H 4.571638 3.470753 3.954310 5.296785 2.496205 13 S 4.655530 5.542204 5.848779 5.276564 6.750296 14 O 3.322659 4.330309 4.800894 4.361603 5.543149 15 O 5.860035 6.688425 6.780402 5.996113 8.067139 16 H 1.080355 2.138711 3.487199 4.010489 2.435226 17 H 1.084251 2.152695 2.793238 2.706264 3.714876 18 H 2.675110 2.746994 2.138703 1.079658 4.892267 19 H 4.008664 3.475364 2.138167 1.079092 5.600191 6 7 8 9 10 6 C 0.000000 7 C 2.832046 0.000000 8 C 2.437869 1.346731 0.000000 9 C 1.347355 2.438618 1.458799 0.000000 10 H 3.920818 1.089496 2.131547 3.443012 0.000000 11 H 3.392763 2.133021 1.088571 2.184698 2.495409 12 H 2.134558 3.392657 2.183830 1.087923 4.306494 13 S 6.664576 7.199839 8.001121 7.748722 7.677098 14 O 5.477391 6.217629 6.967693 6.633354 6.795441 15 O 7.896578 8.097293 9.021157 8.919238 8.428161 16 H 2.700793 4.661457 4.872514 4.040933 5.605759 17 H 3.458285 4.238959 4.933585 4.611035 4.939048 18 H 4.195523 3.454418 4.595727 4.903498 3.726532 19 H 4.655545 2.714921 4.054966 4.879255 2.460035 11 12 13 14 15 11 H 0.000000 12 H 2.459734 0.000000 13 S 9.026915 8.625167 0.000000 14 O 8.029885 7.522000 1.401328 0.000000 15 O 10.015898 9.838012 1.404141 2.651168 0.000000 16 H 5.926674 4.761860 4.871317 3.524079 6.169500 17 H 6.014794 5.568677 3.911622 2.568904 5.008150 18 H 5.558825 5.984493 4.416593 3.482721 5.107198 19 H 4.781440 5.936822 5.870767 5.126414 6.393014 16 17 18 19 16 H 0.000000 17 H 1.795640 0.000000 18 H 3.698798 2.071658 0.000000 19 H 5.088796 3.723070 1.799826 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 0.443299 -1.099392 -0.954086 2 6 0 1.547180 -0.573894 -0.394380 3 6 0 1.777293 0.886303 -0.269200 4 6 0 0.845881 1.784969 -0.630937 5 1 0 2.405703 -2.529705 0.064375 6 6 0 2.613085 -1.460151 0.102433 7 6 0 3.100337 1.327763 0.205420 8 6 0 4.040738 0.450792 0.605734 9 6 0 3.779230 -0.984161 0.580874 10 1 0 3.284396 2.401577 0.198453 11 1 0 5.025661 0.774210 0.937871 12 1 0 4.558307 -1.640591 0.962603 13 16 0 -3.929081 -0.219549 0.380879 14 8 0 -2.782293 -0.615746 -0.320279 15 8 0 -4.972776 0.719235 0.349273 16 1 0 0.291120 -2.160840 -1.085756 17 1 0 -0.407374 -0.519895 -1.294878 18 1 0 -0.120141 1.514602 -1.030144 19 1 0 0.985912 2.852145 -0.553699 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3433932 0.2871758 0.2671288 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 303.7748795768 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998981 -0.043873 0.002065 0.010382 Ang= -5.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133215519076E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 0.9996 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 -0.000192010 0.000925613 0.002086001 2 6 -0.000812027 -0.003034882 -0.000266862 3 6 -0.000908887 0.000429243 -0.004360580 4 6 0.001020563 0.002053187 0.000366751 5 1 0.000319344 0.000008299 0.000180558 6 6 0.000878444 -0.000734309 0.000810679 7 6 -0.000978207 -0.000089804 0.000651703 8 6 0.000602899 -0.000670977 -0.000658272 9 6 -0.000672109 0.000540258 0.000132118 10 1 -0.000284364 0.000370668 0.000698426 11 1 -0.000237285 0.000226645 0.000692099 12 1 0.000179251 -0.000274226 -0.000310464 13 16 -0.002872017 0.002282273 0.001698724 14 8 0.001082882 -0.000287856 -0.002123103 15 8 0.002268418 -0.002097827 -0.000069342 16 1 -0.000004569 0.000488673 0.000490917 17 1 0.001147950 -0.000137477 -0.000466526 18 1 -0.000754991 0.000316919 0.000698611 19 1 0.000216715 -0.000314423 -0.000251437 ------------------------------------------------------------------- Cartesian Forces: Max 0.004360580 RMS 0.001204223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003126322 RMS 0.000815033 Search for a saddle point. Step number 85 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 84 85 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- 0.00021 0.00127 0.00330 0.00638 0.00988 Eigenvalues --- 0.01188 0.01688 0.01791 0.02000 0.02302 Eigenvalues --- 0.02376 0.02752 0.03045 0.03494 0.03667 Eigenvalues --- 0.05259 0.06720 0.08582 0.08815 0.09492 Eigenvalues --- 0.10431 0.10715 0.10769 0.10963 0.10991 Eigenvalues --- 0.11313 0.11535 0.12982 0.15134 0.15707 Eigenvalues --- 0.18577 0.25049 0.26181 0.26445 0.26563 Eigenvalues --- 0.27149 0.27506 0.27679 0.28016 0.28108 Eigenvalues --- 0.40538 0.41740 0.42869 0.45086 0.53594 Eigenvalues --- 0.59672 0.63072 0.66016 0.69274 0.72747 Eigenvalues --- 1.57749 Eigenvectors required to have negative eigenvalues: D42 D25 D26 D28 D27 1 -0.47839 -0.37865 -0.37458 -0.35437 -0.32675 R8 D7 D10 D6 D5 1 0.18903 0.18204 0.17096 0.13260 0.13021 RFO step: Lambda0=7.988538421D-04 Lambda=-4.64487226D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.21909859 RMS(Int)= 0.06548821 Iteration 2 RMS(Cart)= 0.12342715 RMS(Int)= 0.02393281 Iteration 3 RMS(Cart)= 0.03957098 RMS(Int)= 0.00406482 Iteration 4 RMS(Cart)= 0.00313368 RMS(Int)= 0.00327554 Iteration 5 RMS(Cart)= 0.00002824 RMS(Int)= 0.00327548 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00327548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54094 -0.00186 0.00000 -0.00270 -0.00270 2.53824 R2 2.04158 -0.00028 0.00000 -0.00439 -0.00439 2.03718 R3 2.04894 -0.00060 0.00000 -0.00260 -0.00260 2.04634 R4 2.80343 0.00301 0.00000 0.00921 0.01017 2.81359 R5 2.78273 0.00123 0.00000 -0.00256 -0.00264 2.78009 R6 2.53954 0.00046 0.00000 -0.00204 -0.00204 2.53750 R7 2.78412 -0.00034 0.00000 0.00280 0.00377 2.78789 R8 9.07237 -0.00050 0.00000 0.20667 0.20667 9.27905 R9 2.04026 0.00044 0.00000 0.00178 0.00178 2.04204 R10 2.03919 -0.00012 0.00000 -0.00034 -0.00034 2.03885 R11 2.06006 -0.00005 0.00000 -0.00088 -0.00088 2.05918 R12 2.54613 -0.00070 0.00000 -0.00303 -0.00403 2.54210 R13 2.54495 0.00038 0.00000 0.00124 0.00126 2.54621 R14 2.05885 -0.00008 0.00000 0.00081 0.00081 2.05966 R15 2.75673 -0.00038 0.00000 -0.00357 -0.00454 2.75219 R16 2.05710 -0.00004 0.00000 -0.00066 -0.00066 2.05644 R17 2.05588 0.00006 0.00000 0.00062 0.00062 2.05650 R18 2.64813 0.00103 0.00000 0.00262 0.00262 2.65075 R19 2.65344 -0.00286 0.00000 -0.01239 -0.01239 2.64105 A1 2.15358 0.00017 0.00000 0.00280 0.00280 2.15638 A2 2.17252 -0.00071 0.00000 -0.01619 -0.01619 2.15633 A3 1.95659 0.00055 0.00000 0.01332 0.01331 1.96990 A4 2.14975 -0.00009 0.00000 -0.01690 -0.01756 2.13219 A5 2.09379 -0.00011 0.00000 0.00674 0.00601 2.09981 A6 2.03940 0.00021 0.00000 0.01016 0.01155 2.05095 A7 2.12703 0.00224 0.00000 0.03082 0.02870 2.15573 A8 2.05038 -0.00130 0.00000 -0.02453 -0.03252 2.01786 A9 1.09711 0.00102 0.00000 -0.08271 -0.09628 1.00083 A10 2.10452 -0.00089 0.00000 -0.00494 0.00474 2.10926 A11 1.10191 0.00073 0.00000 0.12107 0.13008 1.23199 A12 2.82421 -0.00013 0.00000 -0.06128 -0.07511 2.74910 A13 2.15580 0.00005 0.00000 0.00467 0.00467 2.16047 A14 2.15571 -0.00014 0.00000 -0.00141 -0.00141 2.15430 A15 1.97168 0.00009 0.00000 -0.00326 -0.00326 1.96841 A16 2.02751 0.00047 0.00000 0.00680 0.00714 2.03465 A17 2.13374 -0.00019 0.00000 -0.00421 -0.00491 2.12883 A18 2.12193 -0.00028 0.00000 -0.00260 -0.00224 2.11968 A19 2.12670 0.00077 0.00000 0.01022 0.01179 2.13849 A20 2.03195 -0.00038 0.00000 -0.00387 -0.00469 2.02726 A21 2.12439 -0.00038 0.00000 -0.00612 -0.00696 2.11743 A22 2.10633 0.00029 0.00000 -0.00228 -0.00262 2.10371 A23 2.12824 0.00004 0.00000 0.00335 0.00355 2.13179 A24 2.04839 -0.00032 0.00000 -0.00114 -0.00102 2.04737 A25 2.10448 0.00026 0.00000 -0.00105 -0.00281 2.10167 A26 2.13086 -0.00015 0.00000 0.00024 0.00109 2.13195 A27 2.04785 -0.00011 0.00000 0.00083 0.00167 2.04952 A28 2.47519 -0.00313 0.00000 0.02888 0.02888 2.50407 A29 2.32327 -0.00027 0.00000 0.05867 0.05867 2.38193 D1 3.09378 0.00081 0.00000 0.01316 0.01344 3.10722 D2 -0.02341 0.00024 0.00000 0.01336 0.01308 -0.01033 D3 -0.08435 0.00104 0.00000 0.01078 0.01106 -0.07329 D4 3.08165 0.00047 0.00000 0.01098 0.01070 3.09235 D5 0.07995 0.00008 0.00000 0.15273 0.15229 0.23223 D6 -3.00796 -0.00101 0.00000 0.12404 0.12631 -2.88165 D7 0.49117 -0.00107 0.00000 0.20090 0.19683 0.68800 D8 -3.08534 0.00063 0.00000 0.15251 0.15258 -2.93277 D9 0.10993 -0.00046 0.00000 0.12382 0.12660 0.23654 D10 -2.67412 -0.00052 0.00000 0.20068 0.19713 -2.47700 D11 -0.08949 0.00049 0.00000 -0.06778 -0.06884 -0.15832 D12 3.05462 0.00054 0.00000 -0.06306 -0.06486 2.98976 D13 3.07500 -0.00004 0.00000 -0.06722 -0.06878 3.00622 D14 -0.06408 0.00001 0.00000 -0.06251 -0.06481 -0.12889 D15 0.00161 -0.00018 0.00000 0.01772 0.01556 0.01717 D16 -3.13877 -0.00050 0.00000 0.01444 0.01228 -3.12649 D17 3.08788 0.00094 0.00000 0.04674 0.04178 3.12966 D18 -0.05251 0.00062 0.00000 0.04347 0.03851 -0.01400 D19 -0.40854 0.00091 0.00000 0.01479 0.02192 -0.38663 D20 2.73425 0.00059 0.00000 0.01152 0.01865 2.75290 D21 -0.08232 0.00060 0.00000 -0.11776 -0.12069 -0.20301 D22 3.04062 0.00091 0.00000 -0.10391 -0.10615 2.93447 D23 3.11223 -0.00058 0.00000 -0.14724 -0.14674 2.96549 D24 -0.04801 -0.00027 0.00000 -0.13338 -0.13220 -0.18021 D25 1.42414 -0.00010 0.00000 -0.47807 -0.47482 0.94932 D26 -1.73611 0.00021 0.00000 -0.46422 -0.46029 -2.19639 D27 2.46209 -0.00113 0.00000 -0.35788 -0.35670 2.10539 D28 -1.06988 0.00069 0.00000 -0.37021 -0.36597 -1.43586 D29 0.79020 -0.00002 0.00000 -0.04299 -0.04841 0.74179 D30 -0.01654 0.00025 0.00000 -0.01619 -0.01749 -0.03403 D31 3.12344 0.00013 0.00000 -0.00560 -0.00518 3.11826 D32 3.12770 0.00030 0.00000 -0.01124 -0.01334 3.11436 D33 -0.01550 0.00019 0.00000 -0.00064 -0.00103 -0.01654 D34 0.00172 -0.00028 0.00000 0.04211 0.04465 0.04637 D35 3.11987 0.00028 0.00000 0.03873 0.04031 -3.12300 D36 -3.12024 -0.00061 0.00000 0.02749 0.02934 -3.09090 D37 -0.00209 -0.00005 0.00000 0.02412 0.02500 0.02291 D38 0.05041 -0.00008 0.00000 0.02851 0.02970 0.08011 D39 -3.08965 0.00003 0.00000 0.01841 0.01796 -3.07169 D40 -3.06879 -0.00062 0.00000 0.03167 0.03378 -3.03501 D41 0.07434 -0.00051 0.00000 0.02157 0.02204 0.09638 D42 1.48154 0.00000 0.00000 -0.59482 -0.59482 0.88672 Item Value Threshold Converged? Maximum Force 0.003126 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 1.890083 0.001800 NO RMS Displacement 0.348008 0.001200 NO Predicted change in Energy= 8.025201D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603988 -0.011626 -2.077220 2 6 0 -0.491691 0.552676 -1.578735 3 6 0 0.069540 1.817851 -2.127497 4 6 0 -0.601644 2.624850 -2.964961 5 1 0 -0.252778 -0.939918 0.002795 6 6 0 0.235972 -0.090524 -0.473692 7 6 0 1.452765 2.131056 -1.721212 8 6 0 2.087759 1.463686 -0.737910 9 6 0 1.439694 0.347638 -0.062977 10 1 0 1.942715 2.937570 -2.266574 11 1 0 3.102287 1.711153 -0.431770 12 1 0 1.970904 -0.112532 0.767895 13 16 0 -5.808659 1.679251 -0.905218 14 8 0 -4.754455 1.068355 -1.600251 15 8 0 -6.433297 2.906066 -0.664396 16 1 0 -2.012446 -0.942259 -1.717729 17 1 0 -2.204226 0.437389 -2.858703 18 1 0 -1.610940 2.435934 -3.301612 19 1 0 -0.188693 3.534504 -3.372460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343179 0.000000 3 C 2.479961 1.488888 0.000000 4 C 2.956989 2.495519 1.342789 0.000000 5 H 2.648387 2.187728 3.499617 4.651543 0.000000 6 C 2.441921 1.471162 2.530743 3.779057 1.089673 7 C 3.749875 2.508484 1.475288 2.451803 3.913050 8 C 4.195151 2.861903 2.475802 3.679802 3.435706 9 C 3.667457 2.463698 2.881161 4.215953 2.127578 10 H 4.616569 3.476661 2.186755 2.656934 5.000514 11 H 5.274893 3.946425 3.476266 4.579410 4.298080 12 H 4.569979 3.466056 3.965458 5.295798 2.492932 13 S 4.681017 5.476582 6.005531 5.678882 6.209054 14 O 3.364418 4.293897 4.910261 4.640145 5.183437 15 O 5.816462 6.455784 6.753648 6.275337 7.309963 16 H 1.078030 2.137018 3.481491 4.033635 2.461024 17 H 1.082874 2.141118 2.758686 2.713770 3.727371 18 H 2.736738 2.787056 2.141165 1.080602 4.915291 19 H 4.031842 3.492929 2.136239 1.078914 5.605079 6 7 8 9 10 6 C 0.000000 7 C 2.823527 0.000000 8 C 2.431974 1.347399 0.000000 9 C 1.345220 2.435260 1.456395 0.000000 10 H 3.911106 1.089925 2.128423 3.437531 0.000000 11 H 3.385788 2.135393 1.088222 2.181604 2.493032 12 H 2.133544 3.390842 2.183018 1.088251 4.302548 13 S 6.313151 7.321083 7.901132 7.417626 7.969972 14 O 5.245617 6.298694 6.907664 6.422626 6.984987 15 O 7.314032 7.994215 8.642585 8.300075 8.527927 16 H 2.707113 4.631734 4.853895 4.039716 5.567549 17 H 3.452758 4.187598 4.896141 4.593723 4.878385 18 H 4.217962 3.460766 4.604151 4.914885 3.735158 19 H 4.660903 2.718578 4.051095 4.874467 2.474311 11 12 13 14 15 11 H 0.000000 12 H 2.458669 0.000000 13 S 8.923571 8.156678 0.000000 14 O 7.969124 7.227245 1.402715 0.000000 15 O 9.612975 9.044003 1.397585 2.659232 0.000000 16 H 5.903793 4.768002 4.684413 3.402204 5.955086 17 H 5.972567 5.557548 4.283721 2.912987 5.366041 18 H 5.565591 5.990423 4.892455 3.827086 5.516435 19 H 4.775229 5.925139 6.411963 5.483503 6.835468 16 17 18 19 16 H 0.000000 17 H 1.800564 0.000000 18 H 3.752609 2.131276 0.000000 19 H 5.109365 3.730743 1.798517 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 0.446415 -0.654575 -1.392653 2 6 0 1.481128 -0.408338 -0.572369 3 6 0 1.916373 0.975943 -0.239030 4 6 0 1.181604 2.068196 -0.503945 5 1 0 1.842870 -2.521389 -0.136119 6 6 0 2.248742 -1.520590 0.008995 7 6 0 3.249159 1.093201 0.382585 8 6 0 3.929894 0.025795 0.843810 9 6 0 3.389690 -1.318195 0.692290 10 1 0 3.662298 2.099725 0.447087 11 1 0 4.905360 0.121368 1.316631 12 1 0 3.948536 -2.136718 1.141732 13 16 0 -3.939029 -0.283571 0.201760 14 8 0 -2.810809 -0.293005 -0.631691 15 8 0 -4.695844 0.520670 1.058306 16 1 0 0.131572 -1.646670 -1.673313 17 1 0 -0.180946 0.120973 -1.814032 18 1 0 0.205774 2.038150 -0.967145 19 1 0 1.504199 3.071750 -0.274017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9745214 0.2945005 0.2798019 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 303.6921945809 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993717 -0.110142 0.003137 0.019608 Ang= -12.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125205887329E-01 A.U. after 17 cycles NFock= 16 Conv=0.84D-08 -V/T= 0.9996 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 -0.001003777 0.001699193 0.001021548 2 6 -0.002588586 0.000851694 -0.003222311 3 6 0.003159166 -0.003624456 0.000493981 4 6 0.000209788 -0.000481633 0.000776863 5 1 -0.000356729 -0.000093246 -0.000295294 6 6 -0.001191903 -0.000447611 0.000979211 7 6 0.000400758 0.002426333 -0.000491207 8 6 0.000127336 0.000578675 -0.002224304 9 6 0.001350589 -0.000329058 0.001805994 10 1 -0.000474277 0.000948143 0.000782006 11 1 -0.000032678 0.000389661 0.000014529 12 1 0.000209837 -0.000266490 -0.000206824 13 16 0.001665840 -0.004862582 0.000193653 14 8 -0.001405149 0.002073272 -0.000048683 15 8 -0.000178504 0.002715935 -0.000522505 16 1 -0.000707177 -0.000363025 0.000356470 17 1 0.000589169 -0.001130295 -0.000417068 18 1 -0.000015868 -0.000087222 0.000913544 19 1 0.000242165 0.000002710 0.000090396 ------------------------------------------------------------------- Cartesian Forces: Max 0.004862582 RMS 0.001404878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003769221 RMS 0.000931079 Search for a saddle point. Step number 86 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 85 86 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00013 0.00236 0.00283 0.00640 0.00986 Eigenvalues --- 0.01181 0.01575 0.01773 0.01983 0.02304 Eigenvalues --- 0.02373 0.02726 0.03037 0.03454 0.03677 Eigenvalues --- 0.05582 0.06722 0.08600 0.08844 0.09504 Eigenvalues --- 0.10389 0.10678 0.10734 0.10944 0.10987 Eigenvalues --- 0.11311 0.11548 0.12974 0.15134 0.15657 Eigenvalues --- 0.18544 0.25044 0.26184 0.26444 0.26563 Eigenvalues --- 0.27150 0.27497 0.27673 0.28009 0.28107 Eigenvalues --- 0.40523 0.41734 0.42868 0.45021 0.53576 Eigenvalues --- 0.59506 0.63021 0.65995 0.69295 0.72741 Eigenvalues --- 1.56970 Eigenvectors required to have negative eigenvalues: D42 D28 D27 D25 D26 1 0.50025 0.36711 0.34485 0.31131 0.30849 R8 D7 D10 D29 D6 1 -0.25073 -0.17511 -0.16058 0.15263 -0.13876 RFO step: Lambda0=5.302955413D-04 Lambda=-5.47448816D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.850 Iteration 1 RMS(Cart)= 0.19840304 RMS(Int)= 0.03072505 Iteration 2 RMS(Cart)= 0.05987292 RMS(Int)= 0.00496878 Iteration 3 RMS(Cart)= 0.00530201 RMS(Int)= 0.00072542 Iteration 4 RMS(Cart)= 0.00009022 RMS(Int)= 0.00072174 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00072174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53824 0.00049 0.00000 0.00097 0.00097 2.53921 R2 2.03718 0.00070 0.00000 0.00303 0.00303 2.04021 R3 2.04634 -0.00049 0.00000 -0.00346 -0.00346 2.04288 R4 2.81359 -0.00042 0.00000 -0.00869 -0.00859 2.80500 R5 2.78009 0.00120 0.00000 0.00260 0.00244 2.78253 R6 2.53750 -0.00167 0.00000 -0.00004 -0.00004 2.53746 R7 2.78789 -0.00040 0.00000 -0.00377 -0.00346 2.78443 R8 9.27905 -0.00011 0.00000 0.26185 0.26185 9.54090 R9 2.04204 -0.00025 0.00000 -0.00077 -0.00077 2.04127 R10 2.03885 0.00006 0.00000 0.00025 0.00025 2.03910 R11 2.05918 0.00010 0.00000 -0.00040 -0.00040 2.05879 R12 2.54210 0.00257 0.00000 0.00545 0.00516 2.54726 R13 2.54621 -0.00096 0.00000 -0.00110 -0.00093 2.54529 R14 2.05966 0.00010 0.00000 -0.00113 -0.00113 2.05853 R15 2.75219 0.00196 0.00000 0.00723 0.00710 2.75928 R16 2.05644 0.00006 0.00000 0.00029 0.00029 2.05673 R17 2.05650 0.00006 0.00000 -0.00059 -0.00059 2.05591 R18 2.65075 -0.00222 0.00000 -0.00598 -0.00598 2.64476 R19 2.64105 0.00237 0.00000 0.00804 0.00804 2.64909 A1 2.15638 0.00002 0.00000 -0.00123 -0.00126 2.15512 A2 2.15633 0.00051 0.00000 0.00394 0.00391 2.16025 A3 1.96990 -0.00051 0.00000 -0.00228 -0.00231 1.96760 A4 2.13219 0.00149 0.00000 0.00884 0.00890 2.14109 A5 2.09981 0.00006 0.00000 0.01060 0.01067 2.11048 A6 2.05095 -0.00155 0.00000 -0.01971 -0.01990 2.03105 A7 2.15573 -0.00196 0.00000 -0.01716 -0.01720 2.13853 A8 2.01786 0.00268 0.00000 0.02222 0.02035 2.03821 A9 1.00083 -0.00236 0.00000 -0.08381 -0.08589 0.91494 A10 2.10926 -0.00070 0.00000 -0.00507 -0.00318 2.10608 A11 1.23199 0.00008 0.00000 0.07301 0.07436 1.30635 A12 2.74910 0.00071 0.00000 -0.03724 -0.03972 2.70938 A13 2.16047 -0.00060 0.00000 -0.00373 -0.00374 2.15674 A14 2.15430 0.00005 0.00000 0.00027 0.00027 2.15457 A15 1.96841 0.00056 0.00000 0.00345 0.00345 1.97186 A16 2.03465 -0.00038 0.00000 -0.00329 -0.00300 2.03165 A17 2.12883 -0.00017 0.00000 -0.00208 -0.00271 2.12612 A18 2.11968 0.00055 0.00000 0.00543 0.00572 2.12540 A19 2.13849 -0.00086 0.00000 -0.01811 -0.01779 2.12070 A20 2.02726 0.00034 0.00000 0.00444 0.00428 2.03154 A21 2.11743 0.00051 0.00000 0.01367 0.01351 2.13094 A22 2.10371 0.00015 0.00000 0.00055 0.00043 2.10414 A23 2.13179 -0.00036 0.00000 -0.00180 -0.00174 2.13005 A24 2.04737 0.00023 0.00000 0.00134 0.00140 2.04877 A25 2.10167 -0.00016 0.00000 0.00318 0.00258 2.10424 A26 2.13195 0.00009 0.00000 -0.00074 -0.00047 2.13148 A27 2.04952 0.00007 0.00000 -0.00233 -0.00206 2.04746 A28 2.50407 -0.00377 0.00000 0.00050 0.00050 2.50457 A29 2.38193 -0.00054 0.00000 0.01451 0.01451 2.39644 D1 3.10722 0.00055 0.00000 -0.00478 -0.00489 3.10233 D2 -0.01033 0.00019 0.00000 0.00874 0.00884 -0.00149 D3 -0.07329 0.00116 0.00000 0.00996 0.00986 -0.06343 D4 3.09235 0.00080 0.00000 0.02348 0.02359 3.11594 D5 0.23223 0.00022 0.00000 0.09183 0.09173 0.32396 D6 -2.88165 -0.00055 0.00000 0.09193 0.09260 -2.78905 D7 0.68800 -0.00068 0.00000 0.12716 0.12680 0.81480 D8 -2.93277 0.00059 0.00000 0.07905 0.07896 -2.85381 D9 0.23654 -0.00018 0.00000 0.07915 0.07983 0.31637 D10 -2.47700 -0.00031 0.00000 0.11439 0.11404 -2.36296 D11 -0.15832 0.00050 0.00000 -0.07782 -0.07761 -0.23593 D12 2.98976 0.00026 0.00000 -0.08841 -0.08818 2.90157 D13 3.00622 0.00011 0.00000 -0.06528 -0.06507 2.94115 D14 -0.12889 -0.00012 0.00000 -0.07587 -0.07564 -0.20453 D15 0.01717 -0.00039 0.00000 0.02202 0.02122 0.03839 D16 -3.12649 -0.00076 0.00000 0.01628 0.01549 -3.11100 D17 3.12966 0.00047 0.00000 0.02231 0.02066 -3.13287 D18 -0.01400 0.00010 0.00000 0.01657 0.01492 0.00092 D19 -0.38663 0.00106 0.00000 0.02516 0.02761 -0.35902 D20 2.75290 0.00068 0.00000 0.01942 0.02187 2.77477 D21 -0.20301 0.00055 0.00000 -0.03506 -0.03578 -0.23879 D22 2.93447 0.00070 0.00000 -0.03472 -0.03543 2.89903 D23 2.96549 -0.00017 0.00000 -0.03473 -0.03467 2.93082 D24 -0.18021 -0.00003 0.00000 -0.03440 -0.03432 -0.21454 D25 0.94932 0.00036 0.00000 -0.18449 -0.18382 0.76550 D26 -2.19639 0.00051 0.00000 -0.18415 -0.18347 -2.37986 D27 2.10539 0.00011 0.00000 -0.27354 -0.27261 1.83278 D28 -1.43586 0.00035 0.00000 -0.29792 -0.29732 -1.73318 D29 0.74179 -0.00057 0.00000 -0.16225 -0.16378 0.57801 D30 -0.03403 0.00057 0.00000 0.02755 0.02784 -0.00619 D31 3.11826 0.00034 0.00000 0.01541 0.01559 3.13385 D32 3.11436 0.00032 0.00000 0.01648 0.01674 3.13109 D33 -0.01654 0.00010 0.00000 0.00434 0.00448 -0.01205 D34 0.04637 -0.00072 0.00000 -0.01832 -0.01832 0.02805 D35 -3.12300 -0.00016 0.00000 -0.01439 -0.01431 -3.13732 D36 -3.09090 -0.00087 0.00000 -0.01864 -0.01866 -3.10956 D37 0.02291 -0.00032 0.00000 -0.01472 -0.01466 0.00826 D38 0.08011 -0.00009 0.00000 0.02174 0.02184 0.10196 D39 -3.07169 0.00013 0.00000 0.03333 0.03353 -3.03815 D40 -3.03501 -0.00061 0.00000 0.01804 0.01807 -3.01694 D41 0.09638 -0.00039 0.00000 0.02963 0.02976 0.12613 D42 0.88672 0.00015 0.00000 -0.40000 -0.40000 0.48672 Item Value Threshold Converged? Maximum Force 0.003769 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 1.344700 0.001800 NO RMS Displacement 0.250813 0.001200 NO Predicted change in Energy= 1.263999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584403 0.038265 -2.248976 2 6 0 -0.528530 0.619505 -1.655003 3 6 0 0.143579 1.820131 -2.211812 4 6 0 -0.442247 2.621299 -3.116223 5 1 0 -0.541890 -0.697194 0.090846 6 6 0 0.052663 0.055993 -0.425050 7 6 0 1.518622 2.084054 -1.752810 8 6 0 2.038016 1.449502 -0.684289 9 6 0 1.257593 0.447098 0.035547 10 1 0 2.088672 2.814431 -2.325716 11 1 0 3.051088 1.640566 -0.335382 12 1 0 1.688582 0.039277 0.947439 13 16 0 -5.828503 1.487640 -0.776554 14 8 0 -4.813801 1.054891 -1.637857 15 8 0 -6.231376 2.547969 0.047188 16 1 0 -2.061103 -0.855158 -1.874601 17 1 0 -2.061380 0.424765 -3.138789 18 1 0 -1.449241 2.476328 -3.479214 19 1 0 0.042473 3.481755 -3.550971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343694 0.000000 3 C 2.482409 1.484342 0.000000 4 C 2.954439 2.479877 1.342767 0.000000 5 H 2.665052 2.186747 3.479803 4.616018 0.000000 6 C 2.450920 1.472452 2.512562 3.750753 1.089464 7 C 3.749694 2.518988 1.473459 2.447966 3.921749 8 C 4.190675 2.866764 2.461622 3.665940 3.444568 9 C 3.669215 2.465344 2.859523 4.189304 2.133214 10 H 4.604831 3.480991 2.187462 2.658524 5.009105 11 H 5.264693 3.949383 3.465089 4.571466 4.307701 12 H 4.574877 3.467701 3.941997 5.265038 2.500229 13 S 4.720286 5.441971 6.151121 5.980885 5.785686 14 O 3.440349 4.307366 5.048825 4.873365 4.930258 15 O 5.758936 6.256108 6.802418 6.597466 6.550057 16 H 1.079631 2.138138 3.483031 4.030890 2.489165 17 H 1.081044 2.142236 2.769148 2.728894 3.741415 18 H 2.734211 2.761024 2.138686 1.080192 4.862084 19 H 4.024866 3.480405 2.136484 1.079047 5.573861 6 7 8 9 10 6 C 0.000000 7 C 2.832846 0.000000 8 C 2.439405 1.346908 0.000000 9 C 1.347950 2.438439 1.460150 0.000000 10 H 3.920056 1.089325 2.135387 3.445363 0.000000 11 H 3.392560 2.134065 1.088374 2.185996 2.503124 12 H 2.135471 3.391363 2.184806 1.087941 4.309883 13 S 6.063108 7.435660 7.867152 7.207982 8.175692 14 O 5.113821 6.416539 6.929098 6.327047 7.156344 15 O 6.776585 7.969798 8.374039 7.778076 8.655915 16 H 2.720184 4.633383 4.850884 4.044537 5.557879 17 H 3.459704 4.182176 4.886686 4.592656 4.857419 18 H 4.176321 3.455801 4.585514 4.878348 3.736536 19 H 4.637600 2.714032 4.041053 4.852708 2.476591 11 12 13 14 15 11 H 0.000000 12 H 2.462962 0.000000 13 S 8.891859 7.847068 0.000000 14 O 7.993493 7.070800 1.399549 0.000000 15 O 9.334553 8.356418 1.401840 2.660485 0.000000 16 H 5.893414 4.777453 4.570308 3.358821 5.715394 17 H 5.956055 5.559503 4.571770 3.197761 5.661035 18 H 5.552940 5.948144 5.240211 4.090396 5.942177 19 H 4.773024 5.898816 6.792808 5.756133 7.292454 16 17 18 19 16 H 0.000000 17 H 1.798993 0.000000 18 H 3.748061 2.167837 0.000000 19 H 5.103338 3.733802 1.800345 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 0.450638 0.037322 -1.587362 2 6 0 1.423391 -0.134067 -0.676378 3 6 0 2.065805 1.000487 0.033102 4 6 0 1.505225 2.218616 0.103352 5 1 0 1.353294 -2.319035 -0.729870 6 6 0 1.941060 -1.477072 -0.365781 7 6 0 3.384707 0.744064 0.637938 8 6 0 3.857164 -0.507851 0.791739 9 6 0 3.083206 -1.655661 0.327457 10 1 0 3.953710 1.619603 0.948254 11 1 0 4.828255 -0.707453 1.240848 12 1 0 3.466526 -2.645545 0.565810 13 16 0 -3.968948 -0.190131 0.054779 14 8 0 -2.868752 0.226757 -0.703185 15 8 0 -4.493224 -0.226811 1.354373 16 1 0 -0.001043 -0.775189 -2.136374 17 1 0 0.021088 0.998129 -1.834330 18 1 0 0.538610 2.456415 -0.316078 19 1 0 1.971355 3.060578 0.591373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8322150 0.2981975 0.2854693 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 303.5769089746 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982922 -0.183077 -0.001133 0.018576 Ang= -21.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122866312391E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9996 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 0.000465954 0.000986637 0.001907772 2 6 -0.001155588 -0.001560583 -0.000283805 3 6 0.000360187 0.000090266 -0.004309363 4 6 0.000082035 0.000924623 0.000164248 5 1 0.000267094 -0.000084895 -0.000076426 6 6 0.001004651 -0.000352951 0.001316677 7 6 -0.000116854 -0.000258073 0.000669097 8 6 0.000569200 -0.001009630 -0.000873260 9 6 -0.001121205 0.000580967 -0.000001229 10 1 -0.000211011 0.000643800 0.000985235 11 1 -0.000306799 0.000284611 0.000465847 12 1 0.000163610 -0.000318460 -0.000244275 13 16 -0.002699449 -0.000073412 0.001932829 14 8 0.000996332 0.000754920 -0.000659654 15 8 0.001617793 -0.000752107 -0.001507659 16 1 -0.000437398 0.000480722 0.000406125 17 1 0.000691430 -0.000557188 -0.000394912 18 1 -0.000112915 0.000079299 0.000289425 19 1 -0.000057068 0.000141453 0.000213326 ------------------------------------------------------------------- Cartesian Forces: Max 0.004309363 RMS 0.001005721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003518906 RMS 0.000693238 Search for a saddle point. Step number 87 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 86 87 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00025 0.00228 0.00312 0.00650 0.00981 Eigenvalues --- 0.01180 0.01542 0.01762 0.01979 0.02305 Eigenvalues --- 0.02374 0.02730 0.03038 0.03442 0.03679 Eigenvalues --- 0.05726 0.06718 0.08609 0.08882 0.09479 Eigenvalues --- 0.10342 0.10634 0.10727 0.10933 0.10989 Eigenvalues --- 0.11308 0.11544 0.12913 0.15123 0.15611 Eigenvalues --- 0.18525 0.25051 0.26184 0.26442 0.26562 Eigenvalues --- 0.27155 0.27489 0.27666 0.28003 0.28107 Eigenvalues --- 0.40496 0.41728 0.42862 0.44961 0.53573 Eigenvalues --- 0.59433 0.63001 0.65971 0.69299 0.72736 Eigenvalues --- 1.56531 Eigenvectors required to have negative eigenvalues: D42 D28 D27 D25 R8 1 0.54260 0.35185 0.34190 0.29189 -0.28828 D26 D29 D7 D10 D5 1 0.27712 0.16737 -0.16118 -0.15412 -0.13235 RFO step: Lambda0=2.751285032D-04 Lambda=-3.05034607D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.936 Iteration 1 RMS(Cart)= 0.19804197 RMS(Int)= 0.02936340 Iteration 2 RMS(Cart)= 0.04852372 RMS(Int)= 0.00455586 Iteration 3 RMS(Cart)= 0.00526554 RMS(Int)= 0.00129171 Iteration 4 RMS(Cart)= 0.00010807 RMS(Int)= 0.00128843 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00128843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53921 -0.00181 0.00000 -0.00366 -0.00366 2.53556 R2 2.04021 -0.00006 0.00000 -0.00178 -0.00178 2.03843 R3 2.04288 -0.00018 0.00000 -0.00028 -0.00028 2.04260 R4 2.80500 0.00216 0.00000 0.00731 0.00779 2.81279 R5 2.78253 0.00100 0.00000 0.00083 0.00081 2.78334 R6 2.53746 0.00027 0.00000 -0.00254 -0.00254 2.53493 R7 2.78443 0.00054 0.00000 0.00361 0.00408 2.78852 R8 9.54090 0.00007 0.00000 0.25694 0.25694 9.79784 R9 2.04127 0.00000 0.00000 -0.00013 -0.00013 2.04114 R10 2.03910 0.00000 0.00000 -0.00041 -0.00041 2.03869 R11 2.05879 -0.00012 0.00000 -0.00115 -0.00115 2.05763 R12 2.54726 -0.00122 0.00000 -0.00299 -0.00348 2.54378 R13 2.54529 0.00007 0.00000 0.00089 0.00087 2.54616 R14 2.05853 -0.00020 0.00000 -0.00048 -0.00048 2.05805 R15 2.75928 -0.00034 0.00000 -0.00279 -0.00328 2.75601 R16 2.05673 -0.00009 0.00000 -0.00042 -0.00042 2.05631 R17 2.05591 -0.00002 0.00000 0.00033 0.00033 2.05624 R18 2.64476 0.00079 0.00000 0.00434 0.00434 2.64910 R19 2.64909 -0.00192 0.00000 -0.00813 -0.00813 2.64097 A1 2.15512 0.00001 0.00000 0.00177 0.00175 2.15687 A2 2.16025 -0.00004 0.00000 -0.00630 -0.00633 2.15392 A3 1.96760 0.00003 0.00000 0.00480 0.00477 1.97237 A4 2.14109 0.00082 0.00000 -0.00909 -0.00951 2.13157 A5 2.11048 -0.00101 0.00000 0.00226 0.00180 2.11228 A6 2.03105 0.00019 0.00000 0.00692 0.00782 2.03886 A7 2.13853 0.00110 0.00000 0.01029 0.00921 2.14774 A8 2.03821 -0.00115 0.00000 -0.01738 -0.01978 2.01843 A9 0.91494 0.00064 0.00000 -0.06743 -0.07295 0.84198 A10 2.10608 0.00008 0.00000 0.00788 0.01092 2.11701 A11 1.30635 0.00008 0.00000 0.08346 0.08663 1.39298 A12 2.70938 -0.00041 0.00000 -0.08319 -0.08621 2.62317 A13 2.15674 -0.00013 0.00000 -0.00012 -0.00012 2.15662 A14 2.15457 0.00002 0.00000 -0.00096 -0.00096 2.15361 A15 1.97186 0.00011 0.00000 0.00106 0.00106 1.97292 A16 2.03165 0.00014 0.00000 0.00325 0.00330 2.03496 A17 2.12612 0.00002 0.00000 -0.00454 -0.00464 2.12148 A18 2.12540 -0.00016 0.00000 0.00129 0.00133 2.12674 A19 2.12070 0.00042 0.00000 0.00548 0.00650 2.12720 A20 2.03154 0.00015 0.00000 0.00168 0.00110 2.03264 A21 2.13094 -0.00057 0.00000 -0.00710 -0.00767 2.12327 A22 2.10414 0.00036 0.00000 0.00065 0.00072 2.10486 A23 2.13005 0.00001 0.00000 0.00211 0.00203 2.13208 A24 2.04877 -0.00036 0.00000 -0.00246 -0.00256 2.04621 A25 2.10424 0.00023 0.00000 -0.00068 -0.00126 2.10299 A26 2.13148 -0.00014 0.00000 0.00041 0.00070 2.13218 A27 2.04746 -0.00009 0.00000 0.00026 0.00055 2.04801 A28 2.50457 -0.00352 0.00000 0.00401 0.00401 2.50857 A29 2.39644 -0.00048 0.00000 0.02378 0.02378 2.42022 D1 3.10233 0.00082 0.00000 0.02838 0.02852 3.13084 D2 -0.00149 0.00048 0.00000 0.02502 0.02488 0.02339 D3 -0.06343 0.00098 0.00000 0.04342 0.04357 -0.01987 D4 3.11594 0.00064 0.00000 0.04007 0.03993 -3.12732 D5 0.32396 0.00033 0.00000 0.06478 0.06454 0.38850 D6 -2.78905 -0.00073 0.00000 0.03289 0.03407 -2.75498 D7 0.81480 -0.00074 0.00000 0.10313 0.10143 0.91624 D8 -2.85381 0.00063 0.00000 0.06792 0.06794 -2.78587 D9 0.31637 -0.00043 0.00000 0.03603 0.03747 0.35383 D10 -2.36296 -0.00044 0.00000 0.10627 0.10482 -2.25814 D11 -0.23593 0.00040 0.00000 -0.02756 -0.02796 -0.26389 D12 2.90157 0.00025 0.00000 -0.02794 -0.02859 2.87298 D13 2.94115 0.00007 0.00000 -0.03039 -0.03105 2.91010 D14 -0.20453 -0.00008 0.00000 -0.03076 -0.03169 -0.23621 D15 0.03839 -0.00041 0.00000 0.00359 0.00239 0.04078 D16 -3.11100 -0.00072 0.00000 0.00105 -0.00016 -3.11116 D17 -3.13287 0.00068 0.00000 0.03629 0.03405 -3.09882 D18 0.00092 0.00036 0.00000 0.03374 0.03150 0.03242 D19 -0.35902 0.00024 0.00000 0.00474 0.00819 -0.35082 D20 2.77477 -0.00008 0.00000 0.00219 0.00564 2.78042 D21 -0.23879 0.00063 0.00000 -0.02241 -0.02389 -0.26268 D22 2.89903 0.00097 0.00000 -0.00592 -0.00712 2.89191 D23 2.93082 -0.00043 0.00000 -0.05372 -0.05376 2.87706 D24 -0.21454 -0.00009 0.00000 -0.03723 -0.03699 -0.25153 D25 0.76550 -0.00002 0.00000 -0.16590 -0.16401 0.60149 D26 -2.37986 0.00032 0.00000 -0.14941 -0.14724 -2.52710 D27 1.83278 -0.00072 0.00000 -0.22641 -0.22500 1.60778 D28 -1.73318 0.00051 0.00000 -0.24565 -0.24383 -1.97701 D29 0.57801 0.00028 0.00000 -0.13281 -0.13605 0.44197 D30 -0.00619 0.00015 0.00000 0.00654 0.00596 -0.00023 D31 3.13385 0.00023 0.00000 0.00450 0.00460 3.13845 D32 3.13109 -0.00001 0.00000 0.00615 0.00530 3.13639 D33 -0.01205 0.00007 0.00000 0.00410 0.00394 -0.00812 D34 0.02805 -0.00034 0.00000 0.00156 0.00254 0.03059 D35 -3.13732 0.00024 0.00000 0.01668 0.01726 -3.12006 D36 -3.10956 -0.00071 0.00000 -0.01589 -0.01511 -3.12467 D37 0.00826 -0.00012 0.00000 -0.00078 -0.00040 0.00786 D38 0.10196 0.00012 0.00000 0.00862 0.00902 0.11098 D39 -3.03815 0.00004 0.00000 0.01056 0.01032 -3.02783 D40 -3.01694 -0.00044 0.00000 -0.00587 -0.00504 -3.02198 D41 0.12613 -0.00052 0.00000 -0.00392 -0.00374 0.12239 D42 0.48672 0.00012 0.00000 -0.41044 -0.41044 0.07628 Item Value Threshold Converged? Maximum Force 0.003519 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 1.073439 0.001800 NO RMS Displacement 0.239898 0.001200 NO Predicted change in Energy= 8.550887D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.577006 0.104687 -2.374325 2 6 0 -0.552574 0.683935 -1.729866 3 6 0 0.216759 1.813376 -2.319789 4 6 0 -0.274732 2.611033 -3.279789 5 1 0 -0.794101 -0.467712 0.115743 6 6 0 -0.110783 0.195352 -0.412486 7 6 0 1.574944 2.012711 -1.778447 8 6 0 1.975314 1.433202 -0.629847 9 6 0 1.080120 0.548094 0.106486 10 1 0 2.234471 2.664047 -2.350165 11 1 0 2.969110 1.592749 -0.216333 12 1 0 1.415190 0.195418 1.079799 13 16 0 -5.838118 1.389676 -0.610491 14 8 0 -4.866997 1.110851 -1.582268 15 8 0 -6.055735 2.024793 0.615228 16 1 0 -2.143990 -0.720715 -1.973314 17 1 0 -1.924726 0.423131 -3.346962 18 1 0 -1.276000 2.522553 -3.675141 19 1 0 0.287668 3.413937 -3.730260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341758 0.000000 3 C 2.477939 1.488462 0.000000 4 C 2.966067 2.488607 1.341425 0.000000 5 H 2.672268 2.188812 3.486691 4.612813 0.000000 6 C 2.450885 1.472882 2.522516 3.752841 1.088853 7 C 3.732347 2.508852 1.475619 2.456281 3.918268 8 C 4.174581 2.856862 2.468390 3.670447 3.440790 9 C 3.662151 2.460962 2.869345 4.190251 2.131819 10 H 4.591106 3.474655 2.189914 2.676398 5.006082 11 H 5.247706 3.939414 3.471115 4.576480 4.303200 12 H 4.570825 3.464818 3.951104 5.262798 2.500022 13 S 4.787419 5.448673 6.305772 6.290320 5.423967 14 O 3.530406 4.338005 5.184791 5.120647 4.686532 15 O 5.716926 6.130427 6.928434 6.995343 5.843531 16 H 1.078689 2.136566 3.480632 4.037517 2.500074 17 H 1.080897 2.136777 2.752058 2.741151 3.749965 18 H 2.762029 2.772716 2.137345 1.080125 4.852289 19 H 4.033200 3.487190 2.134538 1.078829 5.570382 6 7 8 9 10 6 C 0.000000 7 C 2.830251 0.000000 8 C 2.435430 1.347371 0.000000 9 C 1.346109 2.437812 1.458415 0.000000 10 H 3.917814 1.089071 2.131111 3.441644 0.000000 11 H 3.387763 2.135477 1.088154 2.182613 2.498121 12 H 2.134364 3.390818 2.183744 1.088113 4.304649 13 S 5.853886 7.530324 7.813577 7.006021 8.355667 14 O 4.982780 6.507722 6.915797 6.207801 7.309783 15 O 6.304403 7.997317 8.148493 7.304785 8.827780 16 H 2.722002 4.619530 4.838691 4.041081 5.547030 17 H 3.457371 4.151469 4.859348 4.579412 4.828480 18 H 4.173549 3.461975 4.586016 4.873448 3.754862 19 H 4.639578 2.725820 4.047718 4.854036 2.501408 11 12 13 14 15 11 H 0.000000 12 H 2.459098 0.000000 13 S 8.818382 7.542798 0.000000 14 O 7.968850 6.884075 1.401845 0.000000 15 O 9.073366 7.705657 1.397540 2.660333 0.000000 16 H 5.880722 4.777925 4.467394 3.304893 5.435081 17 H 5.926084 5.550054 4.872075 3.499152 5.943863 18 H 5.554174 5.938647 5.611454 4.389565 6.442119 19 H 4.780642 5.896342 7.166299 6.040584 7.813561 16 17 18 19 16 H 0.000000 17 H 1.800935 0.000000 18 H 3.764094 2.221738 0.000000 19 H 5.108343 3.739856 1.800739 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 0.479202 0.611781 -1.502696 2 6 0 1.400292 0.104463 -0.669307 3 6 0 2.226379 0.968114 0.217938 4 6 0 1.857085 2.203974 0.586302 5 1 0 0.929482 -1.990431 -1.094342 6 6 0 1.668355 -1.343130 -0.624587 7 6 0 3.497102 0.377852 0.680872 8 6 0 3.747929 -0.941947 0.577803 9 6 0 2.774245 -1.836878 -0.037023 10 1 0 4.218377 1.063910 1.122643 11 1 0 4.675214 -1.384947 0.935538 12 1 0 2.980770 -2.904414 0.004279 13 16 0 -3.996519 -0.039567 0.066713 14 8 0 -2.900429 0.640323 -0.482381 15 8 0 -4.384728 -0.914690 1.084835 16 1 0 -0.125187 0.009001 -2.162196 17 1 0 0.260512 1.667754 -1.576412 18 1 0 0.919009 2.656947 0.300820 19 1 0 2.463852 2.844808 1.206817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7521701 0.3040025 0.2841229 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 303.3826553617 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989076 -0.146201 -0.003541 0.018463 Ang= -16.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121785743805E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9996 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 -0.000277891 0.000047403 0.000027039 2 6 -0.000815943 0.001047265 -0.001221845 3 6 0.002348176 -0.002802303 0.001468530 4 6 0.000208554 0.000301666 0.000127848 5 1 -0.000066559 -0.000312815 -0.000238904 6 6 -0.000837051 0.000300027 0.000086865 7 6 0.000057712 0.001062585 -0.000470894 8 6 0.000270930 0.000261736 -0.001458826 9 6 0.000066571 0.000077889 0.001353298 10 1 -0.000277527 0.000563305 0.000148920 11 1 0.000070874 0.000251343 -0.000074578 12 1 0.000183386 -0.000374984 -0.000134602 13 16 -0.000433756 -0.002232995 -0.003985835 14 8 -0.000609386 0.000736166 0.001806822 15 8 0.000898157 0.001382210 0.002054776 16 1 -0.000608874 -0.000044817 0.000233913 17 1 -0.000215703 -0.000392305 0.000040330 18 1 0.000084001 -0.000245608 -0.000023011 19 1 -0.000045671 0.000374232 0.000260154 ------------------------------------------------------------------- Cartesian Forces: Max 0.003985835 RMS 0.001019132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003435421 RMS 0.000674064 Search for a saddle point. Step number 88 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 87 88 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00044 0.00195 0.00388 0.00648 0.00980 Eigenvalues --- 0.01182 0.01531 0.01762 0.01983 0.02305 Eigenvalues --- 0.02383 0.02749 0.03048 0.03430 0.03683 Eigenvalues --- 0.05879 0.06723 0.08611 0.08868 0.09445 Eigenvalues --- 0.10275 0.10601 0.10724 0.10927 0.10991 Eigenvalues --- 0.11306 0.11542 0.12816 0.15117 0.15571 Eigenvalues --- 0.18498 0.25059 0.26183 0.26440 0.26561 Eigenvalues --- 0.27159 0.27481 0.27660 0.27999 0.28107 Eigenvalues --- 0.40478 0.41728 0.42857 0.44917 0.53565 Eigenvalues --- 0.59327 0.62982 0.65961 0.69292 0.72733 Eigenvalues --- 1.56016 Eigenvectors required to have negative eigenvalues: D42 R8 D28 D27 D29 1 0.56073 -0.40825 0.39072 0.33408 0.28006 D25 D26 D7 D10 A11 1 0.17218 0.16511 -0.15560 -0.14742 -0.11996 RFO step: Lambda0=2.402711462D-10 Lambda=-3.70524898D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04291103 RMS(Int)= 0.00072614 Iteration 2 RMS(Cart)= 0.00176083 RMS(Int)= 0.00021979 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00021979 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53556 0.00087 0.00000 0.00089 0.00089 2.53645 R2 2.03843 0.00044 0.00000 0.00196 0.00196 2.04039 R3 2.04260 -0.00008 0.00000 -0.00024 -0.00024 2.04236 R4 2.81279 -0.00006 0.00000 -0.00538 -0.00557 2.80721 R5 2.78334 0.00023 0.00000 0.00146 0.00143 2.78478 R6 2.53493 -0.00010 0.00000 0.00261 0.00261 2.53754 R7 2.78852 -0.00087 0.00000 -0.00397 -0.00414 2.78437 R8 9.79784 0.00014 0.00000 0.09310 0.09310 9.89093 R9 2.04114 -0.00005 0.00000 0.00000 0.00000 2.04114 R10 2.03869 0.00015 0.00000 0.00022 0.00022 2.03892 R11 2.05763 0.00012 0.00000 0.00067 0.00067 2.05831 R12 2.54378 0.00123 0.00000 0.00373 0.00390 2.54768 R13 2.54616 -0.00077 0.00000 -0.00089 -0.00086 2.54530 R14 2.05805 0.00009 0.00000 -0.00003 -0.00003 2.05802 R15 2.75601 0.00127 0.00000 0.00297 0.00318 2.75919 R16 2.05631 0.00007 0.00000 0.00038 0.00038 2.05669 R17 2.05624 0.00006 0.00000 -0.00007 -0.00007 2.05616 R18 2.64910 -0.00183 0.00000 -0.00073 -0.00073 2.64837 R19 2.64097 0.00229 0.00000 0.00656 0.00656 2.64753 A1 2.15687 -0.00009 0.00000 -0.00097 -0.00097 2.15590 A2 2.15392 0.00048 0.00000 0.00594 0.00594 2.15986 A3 1.97237 -0.00040 0.00000 -0.00496 -0.00496 1.96741 A4 2.13157 0.00158 0.00000 0.00705 0.00737 2.13895 A5 2.11228 -0.00054 0.00000 0.00089 0.00121 2.11349 A6 2.03886 -0.00103 0.00000 -0.00791 -0.00855 2.03031 A7 2.14774 -0.00066 0.00000 -0.00710 -0.00704 2.14071 A8 2.01843 0.00168 0.00000 0.02458 0.02479 2.04323 A9 0.84198 -0.00121 0.00000 0.00098 0.00218 0.84416 A10 2.11701 -0.00103 0.00000 -0.01747 -0.01775 2.09925 A11 1.39298 0.00032 0.00000 0.00762 0.00727 1.40025 A12 2.62317 0.00071 0.00000 -0.01548 -0.01623 2.60694 A13 2.15662 -0.00020 0.00000 -0.00088 -0.00088 2.15574 A14 2.15361 0.00006 0.00000 0.00041 0.00041 2.15402 A15 1.97292 0.00013 0.00000 0.00048 0.00048 1.97340 A16 2.03496 -0.00022 0.00000 -0.00271 -0.00258 2.03238 A17 2.12148 0.00002 0.00000 0.00368 0.00342 2.12490 A18 2.12674 0.00020 0.00000 -0.00098 -0.00085 2.12589 A19 2.12720 -0.00045 0.00000 -0.00815 -0.00868 2.11852 A20 2.03264 0.00004 0.00000 0.00196 0.00222 2.03485 A21 2.12327 0.00041 0.00000 0.00626 0.00651 2.12978 A22 2.10486 -0.00001 0.00000 0.00092 0.00077 2.10563 A23 2.13208 -0.00023 0.00000 -0.00206 -0.00199 2.13009 A24 2.04621 0.00024 0.00000 0.00113 0.00120 2.04741 A25 2.10299 -0.00013 0.00000 0.00373 0.00371 2.10670 A26 2.13218 0.00004 0.00000 -0.00201 -0.00200 2.13018 A27 2.04801 0.00009 0.00000 -0.00173 -0.00172 2.04630 A28 2.50857 -0.00344 0.00000 -0.02524 -0.02524 2.48334 A29 2.42022 -0.00039 0.00000 -0.00853 -0.00853 2.41169 D1 3.13084 0.00046 0.00000 0.00269 0.00269 3.13353 D2 0.02339 0.00032 0.00000 0.00174 0.00174 0.02513 D3 -0.01987 0.00015 0.00000 0.00489 0.00489 -0.01498 D4 -3.12732 0.00001 0.00000 0.00394 0.00395 -3.12338 D5 0.38850 0.00008 0.00000 -0.05599 -0.05599 0.33251 D6 -2.75498 -0.00029 0.00000 -0.05529 -0.05545 -2.81043 D7 0.91624 -0.00043 0.00000 -0.00888 -0.00899 0.90725 D8 -2.78587 0.00023 0.00000 -0.05493 -0.05493 -2.84080 D9 0.35383 -0.00015 0.00000 -0.05423 -0.05439 0.29945 D10 -2.25814 -0.00029 0.00000 -0.00782 -0.00793 -2.26606 D11 -0.26389 0.00049 0.00000 0.03844 0.03832 -0.22556 D12 2.87298 0.00029 0.00000 0.03703 0.03686 2.90985 D13 2.91010 0.00031 0.00000 0.03727 0.03715 2.94725 D14 -0.23621 0.00011 0.00000 0.03586 0.03569 -0.20053 D15 0.04078 -0.00052 0.00000 -0.00244 -0.00243 0.03835 D16 -3.11116 -0.00066 0.00000 -0.00151 -0.00150 -3.11267 D17 -3.09882 -0.00013 0.00000 -0.00322 -0.00304 -3.10186 D18 0.03242 -0.00026 0.00000 -0.00229 -0.00211 0.03031 D19 -0.35082 0.00031 0.00000 -0.03561 -0.03579 -0.38662 D20 2.78042 0.00018 0.00000 -0.03468 -0.03486 2.74555 D21 -0.26268 0.00029 0.00000 0.04006 0.04031 -0.22237 D22 2.89191 0.00031 0.00000 0.03434 0.03463 2.92654 D23 2.87706 -0.00008 0.00000 0.04076 0.04085 2.91791 D24 -0.25153 -0.00006 0.00000 0.03503 0.03517 -0.21636 D25 0.60149 0.00021 0.00000 0.10218 0.10184 0.70334 D26 -2.52710 0.00023 0.00000 0.09646 0.09617 -2.43093 D27 1.60778 0.00011 0.00000 0.02034 0.02020 1.62798 D28 -1.97701 0.00036 0.00000 -0.01958 -0.01960 -1.99661 D29 0.44197 -0.00036 0.00000 -0.07380 -0.07363 0.36833 D30 -0.00023 0.00032 0.00000 0.00578 0.00566 0.00543 D31 3.13845 0.00032 0.00000 0.00521 0.00521 -3.13953 D32 3.13639 0.00010 0.00000 0.00430 0.00412 3.14052 D33 -0.00812 0.00010 0.00000 0.00373 0.00367 -0.00445 D34 0.03059 -0.00041 0.00000 -0.00462 -0.00449 0.02610 D35 -3.12006 -0.00016 0.00000 -0.00628 -0.00621 -3.12627 D36 -3.12467 -0.00043 0.00000 0.00136 0.00146 -3.12322 D37 0.00786 -0.00018 0.00000 -0.00030 -0.00026 0.00759 D38 0.11098 -0.00006 0.00000 -0.02192 -0.02187 0.08911 D39 -3.02783 -0.00006 0.00000 -0.02137 -0.02144 -3.04927 D40 -3.02198 -0.00030 0.00000 -0.02032 -0.02021 -3.04220 D41 0.12239 -0.00030 0.00000 -0.01978 -0.01978 0.10261 D42 0.07628 -0.00005 0.00000 0.00141 0.00141 0.07769 Item Value Threshold Converged? Maximum Force 0.003435 0.000450 NO RMS Force 0.000674 0.000300 NO Maximum Displacement 0.135769 0.001800 NO RMS Displacement 0.043236 0.001200 NO Predicted change in Energy=-1.923709D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.586315 0.106181 -2.376329 2 6 0 -0.548658 0.670103 -1.738484 3 6 0 0.224048 1.801084 -2.313426 4 6 0 -0.253970 2.578621 -3.298346 5 1 0 -0.755479 -0.532938 0.077455 6 6 0 -0.090140 0.161774 -0.433501 7 6 0 1.564202 2.050443 -1.754146 8 6 0 1.967358 1.463704 -0.610736 9 6 0 1.093350 0.531603 0.095794 10 1 0 2.203833 2.735893 -2.308287 11 1 0 2.949421 1.651009 -0.180640 12 1 0 1.437569 0.157896 1.057960 13 16 0 -5.873648 1.415787 -0.592312 14 8 0 -4.911940 1.121517 -1.568330 15 8 0 -6.044068 2.073827 0.632750 16 1 0 -2.154056 -0.720653 -1.976550 17 1 0 -1.947830 0.433227 -3.340906 18 1 0 -1.241230 2.465440 -3.721641 19 1 0 0.306369 3.386600 -3.742552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342231 0.000000 3 C 2.480739 1.485514 0.000000 4 C 2.956048 2.482429 1.342808 0.000000 5 H 2.668298 2.188085 3.481873 4.618370 0.000000 6 C 2.452797 1.473641 2.513995 3.751711 1.089209 7 C 3.754067 2.523839 1.473427 2.443211 3.925499 8 C 4.193897 2.869138 2.460103 3.660682 3.445871 9 C 3.670555 2.465755 2.858602 4.186376 2.133484 10 H 4.613592 3.488319 2.189393 2.654383 5.013437 11 H 5.270715 3.952924 3.463951 4.565334 4.308424 12 H 4.576122 3.468076 3.941947 5.262948 2.499621 13 S 4.824832 5.497751 6.347644 6.344728 5.517406 14 O 3.569811 4.389870 5.234057 5.178107 4.766759 15 O 5.726932 6.147578 6.931350 7.016663 5.922225 16 H 1.079726 2.137331 3.482531 4.030221 2.492025 17 H 1.080769 2.140455 2.764742 2.733804 3.747047 18 H 2.737709 2.763296 2.138102 1.080125 4.864088 19 H 4.026160 3.482343 2.136127 1.078948 5.575191 6 7 8 9 10 6 C 0.000000 7 C 2.836904 0.000000 8 C 2.441256 1.346917 0.000000 9 C 1.348174 2.439438 1.460098 0.000000 10 H 3.924694 1.089055 2.134494 3.445529 0.000000 11 H 3.394214 2.134081 1.088353 2.185060 2.501950 12 H 2.135033 3.392007 2.184114 1.088075 4.308694 13 S 5.920028 7.554751 7.841174 7.056509 8.362592 14 O 5.045661 6.545063 6.954051 6.259458 7.334029 15 O 6.343665 7.973932 8.130280 7.321851 8.781566 16 H 2.723863 4.642616 4.860342 4.050729 5.572159 17 H 3.460882 4.179421 4.883073 4.590137 4.858485 18 H 4.176572 3.451624 4.579983 4.874711 3.733521 19 H 4.637515 2.705775 4.032950 4.848015 2.465949 11 12 13 14 15 11 H 0.000000 12 H 2.459514 0.000000 13 S 8.835799 7.599972 0.000000 14 O 8.000440 6.938460 1.401459 0.000000 15 O 9.040089 7.734758 1.401013 2.652048 0.000000 16 H 5.907246 4.783291 4.507311 3.341580 5.454334 17 H 5.954270 5.557585 4.892059 3.521608 5.938070 18 H 5.546490 5.945193 5.688037 4.462846 6.494716 19 H 4.762900 5.894833 7.211153 6.090041 7.822703 16 17 18 19 16 H 0.000000 17 H 1.798732 0.000000 18 H 3.745636 2.184978 0.000000 19 H 5.103135 3.736996 1.801121 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 0.483326 0.630309 -1.502931 2 6 0 1.415530 0.115096 -0.686147 3 6 0 2.238814 0.957425 0.219080 4 6 0 1.884413 2.204083 0.570329 5 1 0 0.986863 -1.971060 -1.188059 6 6 0 1.702770 -1.330238 -0.675027 7 6 0 3.486792 0.366981 0.733780 8 6 0 3.742330 -0.949810 0.611518 9 6 0 2.797474 -1.831290 -0.068280 10 1 0 4.183211 1.047625 1.221392 11 1 0 4.654035 -1.399637 1.000056 12 1 0 3.015334 -2.897289 -0.058673 13 16 0 -4.027559 -0.044127 0.070618 14 8 0 -2.938079 0.640773 -0.484387 15 8 0 -4.373016 -0.925437 1.103473 16 1 0 -0.118595 0.033890 -2.172097 17 1 0 0.249472 1.684031 -1.558097 18 1 0 0.965348 2.674575 0.253111 19 1 0 2.485319 2.835872 1.205848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7322850 0.3008610 0.2819529 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 302.9706750173 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003529 0.000075 -0.000403 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123880068392E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9996 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 -0.000125115 -0.000482282 0.000509964 2 6 0.000788614 -0.000024883 0.000792447 3 6 0.000544292 0.000792237 -0.003067461 4 6 -0.000445258 0.000279285 -0.000161332 5 1 0.000226216 -0.000182230 -0.000110074 6 6 0.000750057 0.000493285 0.000629145 7 6 -0.000160365 -0.001155011 0.000993641 8 6 0.000423419 -0.000791177 -0.000292922 9 6 -0.001336951 0.000365223 -0.000291176 10 1 -0.000216105 0.000417220 0.000516476 11 1 -0.000135712 0.000105057 0.000210775 12 1 0.000100892 -0.000256977 -0.000137077 13 16 -0.001347650 -0.000586989 -0.000621413 14 8 0.000372609 0.000185143 0.000350445 15 8 0.000846997 0.000285333 0.000147006 16 1 -0.000253996 0.000290190 0.000244821 17 1 0.000062786 0.000039417 0.000191583 18 1 0.000098136 -0.000089407 -0.000144702 19 1 -0.000192868 0.000316565 0.000239854 ------------------------------------------------------------------- Cartesian Forces: Max 0.003067461 RMS 0.000645365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002359275 RMS 0.000479704 Search for a saddle point. Step number 89 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 88 89 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00133 0.00001 0.00372 0.00628 0.00980 Eigenvalues --- 0.01185 0.01561 0.01751 0.01982 0.02301 Eigenvalues --- 0.02380 0.02754 0.03034 0.03469 0.03676 Eigenvalues --- 0.05807 0.06717 0.08610 0.08854 0.09372 Eigenvalues --- 0.10313 0.10627 0.10722 0.10919 0.10993 Eigenvalues --- 0.11305 0.11533 0.12706 0.15123 0.15619 Eigenvalues --- 0.18492 0.25033 0.26185 0.26442 0.26562 Eigenvalues --- 0.27147 0.27487 0.27664 0.28003 0.28108 Eigenvalues --- 0.40496 0.41733 0.42865 0.44968 0.53576 Eigenvalues --- 0.59289 0.63019 0.65974 0.69290 0.72735 Eigenvalues --- 1.56005 Eigenvectors required to have negative eigenvalues: D25 D26 D42 D27 D6 1 0.36396 0.35561 0.33291 0.27731 -0.25304 D5 D9 D8 D21 D22 1 -0.24084 -0.22721 -0.21501 0.19340 0.18505 RFO step: Lambda0=2.706197409D-04 Lambda=-3.85512743D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.18012877 RMS(Int)= 0.01862212 Iteration 2 RMS(Cart)= 0.03136573 RMS(Int)= 0.00175615 Iteration 3 RMS(Cart)= 0.00182407 RMS(Int)= 0.00099489 Iteration 4 RMS(Cart)= 0.00000919 RMS(Int)= 0.00099487 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53645 -0.00014 0.00000 -0.00031 -0.00031 2.53614 R2 2.04039 0.00000 0.00000 0.00080 0.00080 2.04118 R3 2.04236 -0.00018 0.00000 -0.00166 -0.00166 2.04069 R4 2.80721 0.00098 0.00000 0.00130 0.00175 2.80897 R5 2.78478 -0.00003 0.00000 0.00043 0.00045 2.78523 R6 2.53754 0.00053 0.00000 -0.00054 -0.00054 2.53700 R7 2.78437 0.00050 0.00000 0.00026 0.00069 2.78507 R8 9.89093 0.00012 0.00000 0.25639 0.25639 10.14733 R9 2.04114 -0.00002 0.00000 -0.00049 -0.00049 2.04065 R10 2.03892 0.00004 0.00000 0.00026 0.00026 2.03917 R11 2.05831 -0.00007 0.00000 0.00017 0.00017 2.05848 R12 2.54768 -0.00157 0.00000 -0.00064 -0.00108 2.54660 R13 2.54530 0.00013 0.00000 -0.00035 -0.00039 2.54492 R14 2.05802 -0.00013 0.00000 0.00039 0.00039 2.05840 R15 2.75919 -0.00049 0.00000 -0.00004 -0.00052 2.75867 R16 2.05669 -0.00002 0.00000 0.00016 0.00016 2.05685 R17 2.05616 0.00000 0.00000 -0.00014 -0.00014 2.05602 R18 2.64837 -0.00005 0.00000 0.00146 0.00146 2.64983 R19 2.64753 0.00016 0.00000 0.00278 0.00278 2.65031 A1 2.15590 -0.00002 0.00000 -0.00013 -0.00014 2.15576 A2 2.15986 -0.00006 0.00000 0.00095 0.00094 2.16080 A3 1.96741 0.00008 0.00000 -0.00077 -0.00079 1.96662 A4 2.13895 0.00083 0.00000 0.00180 0.00134 2.14029 A5 2.11349 -0.00130 0.00000 -0.00414 -0.00461 2.10888 A6 2.03031 0.00048 0.00000 0.00236 0.00329 2.03360 A7 2.14071 0.00056 0.00000 -0.00664 -0.00681 2.13390 A8 2.04323 -0.00136 0.00000 -0.00309 -0.00498 2.03825 A9 0.84416 0.00068 0.00000 -0.07508 -0.07750 0.76665 A10 2.09925 0.00080 0.00000 0.00972 0.01171 2.11096 A11 1.40025 -0.00033 0.00000 0.08767 0.08922 1.48948 A12 2.60694 -0.00054 0.00000 -0.08942 -0.08988 2.51706 A13 2.15574 0.00001 0.00000 0.00004 0.00004 2.15578 A14 2.15402 0.00006 0.00000 -0.00056 -0.00056 2.15346 A15 1.97340 -0.00007 0.00000 0.00053 0.00053 1.97392 A16 2.03238 -0.00007 0.00000 -0.00077 -0.00080 2.03158 A17 2.12490 0.00029 0.00000 0.00016 0.00022 2.12512 A18 2.12589 -0.00023 0.00000 0.00057 0.00053 2.12641 A19 2.11852 0.00053 0.00000 0.00310 0.00408 2.12260 A20 2.03485 -0.00012 0.00000 -0.00185 -0.00235 2.03251 A21 2.12978 -0.00042 0.00000 -0.00127 -0.00176 2.12802 A22 2.10563 0.00007 0.00000 0.00082 0.00088 2.10651 A23 2.13009 0.00009 0.00000 -0.00066 -0.00070 2.12939 A24 2.04741 -0.00015 0.00000 -0.00009 -0.00013 2.04728 A25 2.10670 0.00002 0.00000 -0.00153 -0.00196 2.10474 A26 2.13018 -0.00005 0.00000 0.00093 0.00114 2.13132 A27 2.04630 0.00003 0.00000 0.00058 0.00079 2.04709 A28 2.48334 -0.00236 0.00000 -0.02021 -0.02021 2.46313 A29 2.41169 -0.00037 0.00000 0.01095 0.01095 2.42264 D1 3.13353 0.00051 0.00000 0.00785 0.00794 3.14147 D2 0.02513 0.00026 0.00000 0.00692 0.00682 0.03196 D3 -0.01498 0.00007 0.00000 0.01826 0.01836 0.00338 D4 -3.12338 -0.00019 0.00000 0.01733 0.01724 -3.10614 D5 0.33251 0.00010 0.00000 0.00505 0.00471 0.33722 D6 -2.81043 -0.00048 0.00000 -0.00725 -0.00700 -2.81744 D7 0.90725 -0.00057 0.00000 0.08351 0.08362 0.99086 D8 -2.84080 0.00031 0.00000 0.00582 0.00565 -2.83515 D9 0.29945 -0.00027 0.00000 -0.00647 -0.00607 0.29338 D10 -2.26606 -0.00036 0.00000 0.08428 0.08455 -2.18151 D11 -0.22556 0.00031 0.00000 -0.00157 -0.00165 -0.22722 D12 2.90985 0.00011 0.00000 -0.00852 -0.00861 2.90123 D13 2.94725 0.00006 0.00000 -0.00244 -0.00268 2.94456 D14 -0.20053 -0.00014 0.00000 -0.00940 -0.00964 -0.21017 D15 0.03835 -0.00036 0.00000 -0.00572 -0.00747 0.03087 D16 -3.11267 -0.00050 0.00000 -0.00461 -0.00636 -3.11903 D17 -3.10186 0.00023 0.00000 0.00697 0.00474 -3.09712 D18 0.03031 0.00009 0.00000 0.00808 0.00585 0.03616 D19 -0.38662 -0.00019 0.00000 -0.02351 -0.01953 -0.40615 D20 2.74555 -0.00033 0.00000 -0.02240 -0.01842 2.72713 D21 -0.22237 0.00043 0.00000 0.01741 0.01686 -0.20551 D22 2.92654 0.00061 0.00000 0.02121 0.02070 2.94724 D23 2.91791 -0.00013 0.00000 0.00540 0.00529 2.92320 D24 -0.21636 0.00005 0.00000 0.00921 0.00913 -0.20723 D25 0.70334 -0.00016 0.00000 -0.08627 -0.08511 0.61823 D26 -2.43093 0.00001 0.00000 -0.08246 -0.08127 -2.51221 D27 1.62798 -0.00058 0.00000 -0.16636 -0.16412 1.46386 D28 -1.99661 0.00013 0.00000 -0.22421 -0.22318 -2.21979 D29 0.36833 0.00056 0.00000 -0.13619 -0.13946 0.22887 D30 0.00543 0.00005 0.00000 0.01419 0.01393 0.01937 D31 -3.13953 0.00021 0.00000 0.00795 0.00792 -3.13161 D32 3.14052 -0.00016 0.00000 0.00686 0.00659 -3.13608 D33 -0.00445 0.00000 0.00000 0.00062 0.00058 -0.00387 D34 0.02610 -0.00023 0.00000 -0.01268 -0.01225 0.01384 D35 -3.12627 0.00008 0.00000 -0.00438 -0.00419 -3.13046 D36 -3.12322 -0.00042 0.00000 -0.01669 -0.01630 -3.13952 D37 0.00759 -0.00011 0.00000 -0.00840 -0.00823 -0.00064 D38 0.08911 0.00014 0.00000 -0.00314 -0.00306 0.08605 D39 -3.04927 -0.00002 0.00000 0.00280 0.00266 -3.04661 D40 -3.04220 -0.00016 0.00000 -0.01105 -0.01076 -3.05296 D41 0.10261 -0.00032 0.00000 -0.00511 -0.00503 0.09758 D42 0.07769 -0.00005 0.00000 -0.30245 -0.30245 -0.22476 Item Value Threshold Converged? Maximum Force 0.002359 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.952718 0.001800 NO RMS Displacement 0.201517 0.001200 NO Predicted change in Energy=-8.475813D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.600918 0.192128 -2.466204 2 6 0 -0.572376 0.740022 -1.800575 3 6 0 0.294441 1.793356 -2.391018 4 6 0 -0.091628 2.532700 -3.443012 5 1 0 -0.959140 -0.339079 0.062919 6 6 0 -0.223944 0.286048 -0.442332 7 6 0 1.606574 2.007297 -1.754934 8 6 0 1.910978 1.459550 -0.562901 9 6 0 0.947998 0.614138 0.136411 10 1 0 2.310316 2.639444 -2.294956 11 1 0 2.874192 1.621663 -0.082661 12 1 0 1.214989 0.274695 1.135030 13 16 0 -5.866051 1.355933 -0.393707 14 8 0 -4.956727 1.185882 -1.447491 15 8 0 -5.904132 1.569670 0.991869 16 1 0 -2.239633 -0.573798 -2.051331 17 1 0 -1.878485 0.465197 -3.473452 18 1 0 -1.058100 2.438589 -3.915432 19 1 0 0.530463 3.287683 -3.898449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342069 0.000000 3 C 2.482331 1.486440 0.000000 4 C 2.951336 2.478388 1.342524 0.000000 5 H 2.662804 2.187843 3.484329 4.614244 0.000000 6 C 2.449681 1.473880 2.517553 3.750871 1.089301 7 C 3.753498 2.521089 1.473794 2.451437 3.923387 8 C 4.190744 2.866462 2.463053 3.668395 3.444459 9 C 3.667243 2.465623 2.864540 4.192132 2.133354 10 H 4.616972 3.487424 2.188343 2.664350 5.012037 11 H 5.267966 3.950614 3.465993 4.573624 4.308148 12 H 4.572203 3.468282 3.948006 5.269184 2.500595 13 S 4.882730 5.511953 6.490936 6.635285 5.211464 14 O 3.645103 4.421086 5.369733 5.428187 4.537351 15 O 5.689776 6.075664 7.065145 7.374334 5.381378 16 H 1.080148 2.137463 3.484298 4.025050 2.482904 17 H 1.079888 2.140086 2.767178 2.732828 3.741387 18 H 2.727911 2.755663 2.137646 1.079864 4.853093 19 H 4.022011 3.479641 2.135666 1.079083 5.573577 6 7 8 9 10 6 C 0.000000 7 C 2.834858 0.000000 8 C 2.439167 1.346712 0.000000 9 C 1.347603 2.439632 1.459825 0.000000 10 H 3.923412 1.089259 2.133456 3.445187 0.000000 11 H 3.392887 2.133557 1.088436 2.184794 2.499616 12 H 2.135118 3.392218 2.184320 1.088001 4.307735 13 S 5.742856 7.623474 7.779559 6.874777 8.492063 14 O 4.921309 6.621644 6.929846 6.140148 7.459287 15 O 5.997430 8.009193 7.969027 6.971122 8.912059 16 H 2.718679 4.641467 4.855667 4.044552 5.575510 17 H 3.457931 4.180552 4.880581 4.587189 4.864386 18 H 4.170333 3.457492 4.584038 4.875498 3.743329 19 H 4.639363 2.718834 4.046451 4.858217 2.481790 11 12 13 14 15 11 H 0.000000 12 H 2.459686 0.000000 13 S 8.749813 7.324428 0.000000 14 O 7.960903 6.752019 1.402230 0.000000 15 O 8.843998 7.237358 1.402482 2.644873 0.000000 16 H 5.903128 4.775694 4.429728 3.292977 5.223416 17 H 5.951707 5.553735 5.116535 3.754928 6.112675 18 H 5.551615 5.946137 6.057317 4.781140 6.951306 19 H 4.777962 5.906148 7.545215 6.366634 8.262615 16 17 18 19 16 H 0.000000 17 H 1.797878 0.000000 18 H 3.734349 2.182350 0.000000 19 H 5.098658 3.734981 1.801328 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 0.511973 0.894009 -1.384553 2 6 0 1.407265 0.227822 -0.639035 3 6 0 2.388690 0.915916 0.240075 4 6 0 2.220517 2.184232 0.646847 5 1 0 0.657960 -1.756538 -1.175238 6 6 0 1.486267 -1.243105 -0.688543 7 6 0 3.561890 0.132434 0.666485 8 6 0 3.627112 -1.199644 0.479543 9 6 0 2.534646 -1.914901 -0.173153 10 1 0 4.365958 0.686421 1.149244 11 1 0 4.485936 -1.785921 0.801094 12 1 0 2.603246 -2.999945 -0.214623 13 16 0 -4.044121 0.053204 0.156909 14 8 0 -2.956519 0.831007 -0.265457 15 8 0 -4.337550 -1.186723 0.742943 16 1 0 -0.207216 0.408860 -2.028074 17 1 0 0.433385 1.970742 -1.409590 18 1 0 1.358278 2.782598 0.392663 19 1 0 2.930788 2.707668 1.268095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7068596 0.3048853 0.2785527 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 302.8449414780 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998222 -0.057201 -0.004186 0.016204 Ang= -6.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124731293304E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 0.9996 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 -0.000020344 -0.001121287 0.000097614 2 6 0.000579444 -0.000073892 0.001109088 3 6 -0.000111291 -0.000236540 -0.001018594 4 6 0.000849403 0.000723364 -0.000230103 5 1 0.000158884 -0.000158628 0.000014790 6 6 0.000473283 0.000066415 0.000225530 7 6 -0.000472923 -0.000258895 -0.000505663 8 6 0.000346944 -0.000541321 0.000011974 9 6 -0.001014816 0.000716644 -0.000244476 10 1 -0.000099286 0.000167320 0.000280012 11 1 -0.000103932 0.000092453 0.000163566 12 1 0.000088140 -0.000282071 -0.000098501 13 16 -0.001160807 0.000370622 -0.000124814 14 8 0.000414795 -0.000401653 0.000134864 15 8 0.000620160 -0.000138551 -0.000081116 16 1 -0.000222212 0.000423453 0.000261251 17 1 -0.000211111 0.000462407 0.000024439 18 1 0.000086778 -0.000101135 -0.000216760 19 1 -0.000201109 0.000291294 0.000196900 ------------------------------------------------------------------- Cartesian Forces: Max 0.001160807 RMS 0.000448028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001638439 RMS 0.000357782 Search for a saddle point. Step number 90 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 89 90 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00137 0.00014 0.00354 0.00619 0.00979 Eigenvalues --- 0.01195 0.01571 0.01755 0.01992 0.02300 Eigenvalues --- 0.02387 0.02776 0.03043 0.03454 0.03675 Eigenvalues --- 0.05888 0.06729 0.08611 0.08846 0.09272 Eigenvalues --- 0.10225 0.10592 0.10720 0.10914 0.10994 Eigenvalues --- 0.11301 0.11528 0.12549 0.15118 0.15620 Eigenvalues --- 0.18470 0.25045 0.26184 0.26441 0.26561 Eigenvalues --- 0.27152 0.27486 0.27662 0.28004 0.28108 Eigenvalues --- 0.40489 0.41737 0.42863 0.44974 0.53568 Eigenvalues --- 0.59173 0.63019 0.65978 0.69276 0.72732 Eigenvalues --- 1.55561 Eigenvectors required to have negative eigenvalues: D42 D25 D26 D27 D28 1 0.40790 0.36367 0.35584 0.29844 0.23097 D6 D5 D9 D8 D21 1 -0.21576 -0.20978 -0.19628 -0.19030 0.16929 RFO step: Lambda0=2.348066604D-05 Lambda=-3.91008099D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.641 Iteration 1 RMS(Cart)= 0.13266364 RMS(Int)= 0.01174778 Iteration 2 RMS(Cart)= 0.01801466 RMS(Int)= 0.00050373 Iteration 3 RMS(Cart)= 0.00037052 RMS(Int)= 0.00041226 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00041226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53614 0.00025 0.00000 0.00055 0.00055 2.53669 R2 2.04118 -0.00007 0.00000 -0.00030 -0.00030 2.04088 R3 2.04069 0.00015 0.00000 -0.00010 -0.00010 2.04059 R4 2.80897 0.00094 0.00000 0.00158 0.00153 2.81050 R5 2.78523 -0.00013 0.00000 -0.00064 -0.00069 2.78454 R6 2.53700 0.00049 0.00000 0.00097 0.00097 2.53797 R7 2.78507 -0.00033 0.00000 0.00033 0.00035 2.78541 R8 10.14733 0.00013 0.00000 0.26952 0.26952 10.41685 R9 2.04065 0.00003 0.00000 -0.00019 -0.00019 2.04046 R10 2.03917 0.00000 0.00000 -0.00007 -0.00007 2.03911 R11 2.05848 -0.00001 0.00000 0.00055 0.00055 2.05903 R12 2.54660 -0.00095 0.00000 -0.00163 -0.00164 2.54496 R13 2.54492 0.00021 0.00000 0.00071 0.00077 2.54568 R14 2.05840 -0.00011 0.00000 0.00031 0.00031 2.05871 R15 2.75867 -0.00025 0.00000 -0.00242 -0.00238 2.75629 R16 2.05685 -0.00001 0.00000 -0.00007 -0.00007 2.05678 R17 2.05602 0.00002 0.00000 0.00064 0.00064 2.05666 R18 2.64983 0.00022 0.00000 0.00547 0.00547 2.65530 R19 2.65031 -0.00012 0.00000 0.00143 0.00143 2.65174 A1 2.15576 -0.00005 0.00000 -0.00002 -0.00002 2.15574 A2 2.16080 -0.00012 0.00000 -0.00070 -0.00071 2.16009 A3 1.96662 0.00018 0.00000 0.00074 0.00073 1.96735 A4 2.14029 0.00058 0.00000 -0.00044 -0.00033 2.13996 A5 2.10888 -0.00068 0.00000 -0.00623 -0.00611 2.10277 A6 2.03360 0.00010 0.00000 0.00691 0.00665 2.04025 A7 2.13390 0.00121 0.00000 0.00987 0.01019 2.14409 A8 2.03825 -0.00049 0.00000 -0.00064 -0.00118 2.03707 A9 0.76665 0.00022 0.00000 -0.03612 -0.03404 0.73261 A10 2.11096 -0.00072 0.00000 -0.00938 -0.00926 2.10171 A11 1.48948 0.00074 0.00000 0.07513 0.07465 1.56413 A12 2.51706 -0.00011 0.00000 -0.08585 -0.08482 2.43224 A13 2.15578 0.00007 0.00000 0.00160 0.00160 2.15738 A14 2.15346 0.00004 0.00000 0.00005 0.00005 2.15350 A15 1.97392 -0.00011 0.00000 -0.00165 -0.00165 1.97227 A16 2.03158 0.00009 0.00000 0.00082 0.00092 2.03249 A17 2.12512 0.00007 0.00000 0.00173 0.00154 2.12665 A18 2.12641 -0.00015 0.00000 -0.00254 -0.00244 2.12397 A19 2.12260 0.00018 0.00000 0.00532 0.00522 2.12782 A20 2.03251 0.00003 0.00000 0.00052 0.00057 2.03307 A21 2.12802 -0.00021 0.00000 -0.00591 -0.00586 2.12216 A22 2.10651 -0.00002 0.00000 -0.00039 -0.00046 2.10605 A23 2.12939 0.00011 0.00000 0.00117 0.00120 2.13059 A24 2.04728 -0.00010 0.00000 -0.00077 -0.00074 2.04653 A25 2.10474 0.00018 0.00000 0.00107 0.00096 2.10570 A26 2.13132 -0.00014 0.00000 -0.00134 -0.00130 2.13002 A27 2.04709 -0.00003 0.00000 0.00033 0.00037 2.04746 A28 2.46313 -0.00164 0.00000 -0.03280 -0.03280 2.43033 A29 2.42264 -0.00034 0.00000 0.00449 0.00449 2.42713 D1 3.14147 0.00055 0.00000 0.02217 0.02212 -3.11959 D2 0.03196 0.00035 0.00000 0.01260 0.01265 0.04460 D3 0.00338 -0.00029 0.00000 0.01531 0.01526 0.01864 D4 -3.10614 -0.00049 0.00000 0.00574 0.00579 -3.10035 D5 0.33722 -0.00003 0.00000 -0.05304 -0.05317 0.28405 D6 -2.81744 -0.00027 0.00000 -0.06680 -0.06729 -2.88472 D7 0.99086 -0.00050 0.00000 0.04544 0.04635 1.03721 D8 -2.83515 0.00016 0.00000 -0.04408 -0.04423 -2.87938 D9 0.29338 -0.00009 0.00000 -0.05784 -0.05835 0.23503 D10 -2.18151 -0.00032 0.00000 0.05439 0.05529 -2.12622 D11 -0.22722 0.00027 0.00000 0.04896 0.04910 -0.17811 D12 2.90123 0.00023 0.00000 0.04978 0.05003 2.95127 D13 2.94456 0.00006 0.00000 0.04006 0.04026 2.98483 D14 -0.21017 0.00003 0.00000 0.04089 0.04119 -0.16898 D15 0.03087 -0.00029 0.00000 -0.01156 -0.01219 0.01869 D16 -3.11903 -0.00038 0.00000 -0.01227 -0.01290 -3.13193 D17 -3.09712 -0.00004 0.00000 0.00270 0.00237 -3.09475 D18 0.03616 -0.00013 0.00000 0.00199 0.00166 0.03782 D19 -0.40615 -0.00007 0.00000 -0.05124 -0.05028 -0.45643 D20 2.72713 -0.00017 0.00000 -0.05195 -0.05099 2.67614 D21 -0.20551 0.00013 0.00000 0.04123 0.04176 -0.16375 D22 2.94724 0.00025 0.00000 0.04726 0.04771 2.99495 D23 2.92320 -0.00009 0.00000 0.02782 0.02816 2.95136 D24 -0.20723 0.00003 0.00000 0.03385 0.03411 -0.17313 D25 0.61823 -0.00012 0.00000 0.02614 0.02528 0.64350 D26 -2.51221 0.00001 0.00000 0.03217 0.03123 -2.48098 D27 1.46386 -0.00046 0.00000 -0.09187 -0.09136 1.37250 D28 -2.21979 0.00042 0.00000 -0.16185 -0.16144 -2.38123 D29 0.22887 0.00013 0.00000 -0.16018 -0.16110 0.06777 D30 0.01937 -0.00008 0.00000 -0.00466 -0.00451 0.01486 D31 -3.13161 0.00014 0.00000 0.00255 0.00250 -3.12911 D32 -3.13608 -0.00012 0.00000 -0.00377 -0.00350 -3.13958 D33 -0.00387 0.00010 0.00000 0.00345 0.00351 -0.00036 D34 0.01384 -0.00008 0.00000 -0.00374 -0.00401 0.00984 D35 -3.13046 0.00010 0.00000 0.00507 0.00490 -3.12557 D36 -3.13952 -0.00021 0.00000 -0.01006 -0.01021 3.13345 D37 -0.00064 -0.00003 0.00000 -0.00124 -0.00131 -0.00195 D38 0.08605 0.00014 0.00000 -0.01555 -0.01570 0.07035 D39 -3.04661 -0.00007 0.00000 -0.02242 -0.02237 -3.06898 D40 -3.05296 -0.00003 0.00000 -0.02397 -0.02419 -3.07714 D41 0.09758 -0.00024 0.00000 -0.03083 -0.03087 0.06671 D42 -0.22476 -0.00020 0.00000 -0.22658 -0.22658 -0.45134 Item Value Threshold Converged? Maximum Force 0.001638 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.627047 0.001800 NO RMS Displacement 0.133803 0.001200 NO Predicted change in Energy=-2.022433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613769 0.245337 -2.520598 2 6 0 -0.573557 0.763573 -1.848796 3 6 0 0.343508 1.771445 -2.444701 4 6 0 0.038215 2.470696 -3.549958 5 1 0 -1.031891 -0.295934 0.010304 6 6 0 -0.277471 0.323243 -0.474139 7 6 0 1.617311 2.006179 -1.741184 8 6 0 1.863845 1.487789 -0.522490 9 6 0 0.870533 0.655382 0.146722 10 1 0 2.345299 2.635880 -2.251430 11 1 0 2.797645 1.671497 0.005603 12 1 0 1.097455 0.322409 1.157721 13 16 0 -5.895821 1.377100 -0.213462 14 8 0 -5.029626 1.280780 -1.315643 15 8 0 -5.859573 1.237851 1.182380 16 1 0 -2.300140 -0.472193 -2.095841 17 1 0 -1.856985 0.501731 -3.540966 18 1 0 -0.896496 2.370817 -4.081216 19 1 0 0.700334 3.197535 -3.994535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342359 0.000000 3 C 2.483083 1.487252 0.000000 4 C 2.956493 2.486461 1.343037 0.000000 5 H 2.652739 2.188351 3.491823 4.634095 0.000000 6 C 2.445354 1.473513 2.523098 3.764555 1.089594 7 C 3.761374 2.521023 1.473978 2.445605 3.922463 8 C 4.198800 2.867840 2.467140 3.669413 3.442503 9 C 3.668036 2.465602 2.870336 4.201614 2.131391 10 H 4.632641 3.491041 2.189011 2.652564 5.011625 11 H 5.279792 3.953243 3.469405 4.571126 4.305364 12 H 4.570198 3.467860 3.955450 5.281985 2.496604 13 S 4.993969 5.601538 6.638009 6.894993 5.148488 14 O 3.767245 4.517555 5.512358 5.664898 4.497337 15 O 5.720488 6.111868 7.205460 7.661516 5.199304 16 H 1.079987 2.137577 3.484894 4.030254 2.464827 17 H 1.079835 2.139904 2.766973 2.732890 3.732100 18 H 2.732704 2.769697 2.138933 1.079766 4.885737 19 H 4.030264 3.485852 2.136127 1.079048 5.589603 6 7 8 9 10 6 C 0.000000 7 C 2.833351 0.000000 8 C 2.437978 1.347117 0.000000 9 C 1.346736 2.438549 1.458566 0.000000 10 H 3.922496 1.089422 2.130526 3.442156 0.000000 11 H 3.391796 2.134589 1.088400 2.183155 2.495767 12 H 2.133867 3.392490 2.183706 1.088340 4.304831 13 S 5.722275 7.692648 7.766606 6.814261 8.582185 14 O 4.920161 6.699930 6.942037 6.110770 7.556554 15 O 5.894101 8.064822 7.913294 6.834192 9.003635 16 H 2.711794 4.649143 4.863716 4.043968 5.591460 17 H 3.454295 4.192054 4.891634 4.589336 4.886378 18 H 4.193657 3.453684 4.589526 4.892910 3.731971 19 H 4.648747 2.708831 4.041297 4.862254 2.461662 11 12 13 14 15 11 H 0.000000 12 H 2.457246 0.000000 13 S 8.701208 7.204057 0.000000 14 O 7.947611 6.676611 1.405124 0.000000 15 O 8.747587 7.017042 1.403239 2.632636 0.000000 16 H 5.915986 4.770819 4.460062 3.336423 5.132304 17 H 5.967587 5.553246 5.305728 3.952801 6.234788 18 H 5.553181 5.968105 6.398456 5.091104 7.322649 19 H 4.767454 5.913526 7.817912 6.609300 8.583308 16 17 18 19 16 H 0.000000 17 H 1.798138 0.000000 18 H 3.740940 2.169768 0.000000 19 H 5.106347 3.743389 1.800233 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 0.562192 1.012452 -1.330689 2 6 0 1.440982 0.277373 -0.631179 3 6 0 2.501655 0.886718 0.214747 4 6 0 2.476547 2.172925 0.600476 5 1 0 0.540759 -1.636603 -1.192581 6 6 0 1.405045 -1.194179 -0.698126 7 6 0 3.591343 -0.003149 0.654438 8 6 0 3.539691 -1.336709 0.470939 9 6 0 2.394089 -1.953090 -0.188672 10 1 0 4.436051 0.472192 1.151789 11 1 0 4.336123 -1.997715 0.807661 12 1 0 2.376280 -3.039747 -0.246493 13 16 0 -4.089469 0.099586 0.240441 14 8 0 -3.000969 0.915512 -0.111420 15 8 0 -4.373193 -1.256509 0.463125 16 1 0 -0.225654 0.585732 -1.933667 17 1 0 0.563704 2.092118 -1.349700 18 1 0 1.682726 2.858443 0.343943 19 1 0 3.245551 2.626135 1.206759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6854082 0.3012303 0.2723679 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 302.1073830799 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999698 -0.022060 -0.001384 0.010782 Ang= -2.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126260608766E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9996 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 -0.000229175 -0.000554179 -0.000305822 2 6 0.000209807 0.000339392 -0.000091410 3 6 0.000348436 0.000201469 0.000498798 4 6 -0.000010629 -0.000242672 0.000086816 5 1 -0.000031234 -0.000066475 -0.000074565 6 6 -0.000115704 0.000265706 -0.000094345 7 6 0.000275900 -0.000216010 0.000074227 8 6 -0.000079902 0.000330604 -0.000266969 9 6 -0.000077113 -0.000081730 0.000379045 10 1 -0.000034174 -0.000073555 -0.000145030 11 1 0.000073277 -0.000014355 -0.000098703 12 1 0.000040845 -0.000076235 -0.000031805 13 16 0.000557989 0.000482458 -0.001681421 14 8 -0.000701968 -0.000418757 0.000600562 15 8 0.000049742 -0.000250509 0.001022655 16 1 -0.000012169 -0.000044355 0.000115279 17 1 -0.000287755 0.000527378 0.000037333 18 1 0.000107510 -0.000279123 -0.000146792 19 1 -0.000083684 0.000170948 0.000122149 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681421 RMS 0.000369350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001043408 RMS 0.000226701 Search for a saddle point. Step number 91 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 90 91 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00192 0.00025 0.00318 0.00605 0.00980 Eigenvalues --- 0.01203 0.01596 0.01756 0.02000 0.02297 Eigenvalues --- 0.02391 0.02791 0.03049 0.03459 0.03667 Eigenvalues --- 0.05868 0.06747 0.08598 0.08782 0.09131 Eigenvalues --- 0.10142 0.10575 0.10718 0.10909 0.10995 Eigenvalues --- 0.11299 0.11522 0.12336 0.15123 0.15653 Eigenvalues --- 0.18453 0.25049 0.26182 0.26442 0.26561 Eigenvalues --- 0.27153 0.27490 0.27663 0.28008 0.28108 Eigenvalues --- 0.40494 0.41746 0.42866 0.45010 0.53572 Eigenvalues --- 0.59087 0.63033 0.65996 0.69260 0.72732 Eigenvalues --- 1.55366 Eigenvectors required to have negative eigenvalues: D42 D26 D25 D28 D27 1 -0.44803 -0.37400 -0.37005 -0.29236 -0.28702 A9 D7 D6 D5 D10 1 -0.18121 0.16421 0.16016 0.15899 0.15147 RFO step: Lambda0=8.860459405D-06 Lambda=-1.66473990D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.968 Iteration 1 RMS(Cart)= 0.15493374 RMS(Int)= 0.00487908 Iteration 2 RMS(Cart)= 0.01015353 RMS(Int)= 0.00132693 Iteration 3 RMS(Cart)= 0.00002770 RMS(Int)= 0.00132682 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00132682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53669 0.00051 0.00000 -0.00112 -0.00112 2.53557 R2 2.04088 0.00008 0.00000 0.00083 0.00083 2.04171 R3 2.04059 0.00015 0.00000 -0.00126 -0.00126 2.03933 R4 2.81050 -0.00027 0.00000 0.00249 0.00243 2.81293 R5 2.78454 -0.00005 0.00000 0.00008 0.00003 2.78456 R6 2.53797 -0.00024 0.00000 -0.00040 -0.00040 2.53757 R7 2.78541 -0.00014 0.00000 -0.00169 -0.00167 2.78374 R8 10.41685 0.00010 0.00000 0.22990 0.22990 10.64674 R9 2.04046 0.00000 0.00000 -0.00089 -0.00089 2.03957 R10 2.03911 0.00001 0.00000 0.00028 0.00028 2.03939 R11 2.05903 0.00003 0.00000 0.00150 0.00150 2.06054 R12 2.54496 0.00025 0.00000 0.00033 0.00031 2.54527 R13 2.54568 -0.00026 0.00000 -0.00207 -0.00200 2.54368 R14 2.05871 0.00000 0.00000 0.00208 0.00208 2.06079 R15 2.75629 0.00034 0.00000 -0.00007 -0.00003 2.75627 R16 2.05678 0.00001 0.00000 0.00075 0.00075 2.05753 R17 2.05666 0.00000 0.00000 -0.00084 -0.00084 2.05583 R18 2.65530 -0.00088 0.00000 0.00055 0.00055 2.65585 R19 2.65174 0.00104 0.00000 0.00177 0.00177 2.65351 A1 2.15574 -0.00006 0.00000 -0.00266 -0.00267 2.15307 A2 2.16009 -0.00008 0.00000 0.00020 0.00019 2.16028 A3 1.96735 0.00013 0.00000 0.00248 0.00247 1.96982 A4 2.13996 0.00014 0.00000 0.00567 0.00608 2.14604 A5 2.10277 0.00009 0.00000 -0.01381 -0.01339 2.08938 A6 2.04025 -0.00023 0.00000 0.00841 0.00749 2.04774 A7 2.14409 -0.00041 0.00000 -0.02104 -0.01897 2.12512 A8 2.03707 0.00040 0.00000 0.00087 -0.00277 2.03429 A9 0.73261 -0.00037 0.00000 -0.06763 -0.06235 0.67026 A10 2.10171 0.00001 0.00000 0.02000 0.02152 2.12323 A11 1.56413 -0.00008 0.00000 0.10243 0.10212 1.66624 A12 2.43224 0.00024 0.00000 -0.13224 -0.12949 2.30275 A13 2.15738 -0.00008 0.00000 0.00117 0.00115 2.15853 A14 2.15350 0.00004 0.00000 -0.00182 -0.00185 2.15165 A15 1.97227 0.00004 0.00000 0.00075 0.00072 1.97299 A16 2.03249 -0.00011 0.00000 -0.00424 -0.00386 2.02864 A17 2.12665 0.00007 0.00000 0.00665 0.00588 2.13254 A18 2.12397 0.00004 0.00000 -0.00243 -0.00204 2.12193 A19 2.12782 -0.00012 0.00000 0.01114 0.01041 2.13823 A20 2.03307 -0.00007 0.00000 -0.00841 -0.00809 2.02498 A21 2.12216 0.00019 0.00000 -0.00251 -0.00219 2.11997 A22 2.10605 -0.00001 0.00000 0.00189 0.00123 2.10728 A23 2.13059 -0.00009 0.00000 -0.00328 -0.00295 2.12764 A24 2.04653 0.00010 0.00000 0.00138 0.00170 2.04824 A25 2.10570 -0.00011 0.00000 -0.00447 -0.00529 2.10041 A26 2.13002 0.00005 0.00000 0.00288 0.00315 2.13318 A27 2.04746 0.00005 0.00000 0.00154 0.00181 2.04928 A28 2.43033 -0.00015 0.00000 -0.03372 -0.03372 2.39661 A29 2.42713 -0.00036 0.00000 -0.00040 -0.00040 2.42673 D1 -3.11959 0.00006 0.00000 -0.00674 -0.00678 -3.12637 D2 0.04460 -0.00004 0.00000 -0.02178 -0.02174 0.02287 D3 0.01864 -0.00043 0.00000 0.00296 0.00292 0.02156 D4 -3.10035 -0.00054 0.00000 -0.01208 -0.01204 -3.11239 D5 0.28405 -0.00022 0.00000 -0.13323 -0.13348 0.15057 D6 -2.88472 -0.00015 0.00000 -0.14034 -0.14125 -3.02597 D7 1.03721 -0.00025 0.00000 0.03797 0.03997 1.07718 D8 -2.87938 -0.00011 0.00000 -0.11896 -0.11912 -2.99850 D9 0.23503 -0.00005 0.00000 -0.12607 -0.12688 0.10814 D10 -2.12622 -0.00014 0.00000 0.05224 0.05433 -2.07189 D11 -0.17811 0.00016 0.00000 0.06992 0.07022 -0.10789 D12 2.95127 0.00014 0.00000 0.06832 0.06896 3.02023 D13 2.98483 0.00005 0.00000 0.05572 0.05609 3.04092 D14 -0.16898 0.00004 0.00000 0.05412 0.05484 -0.11414 D15 0.01869 -0.00024 0.00000 -0.03002 -0.03285 -0.01417 D16 -3.13193 -0.00018 0.00000 -0.01608 -0.01892 3.13234 D17 -3.09475 -0.00031 0.00000 -0.02234 -0.02428 -3.11903 D18 0.03782 -0.00025 0.00000 -0.00840 -0.01035 0.02747 D19 -0.45643 -0.00001 0.00000 -0.08493 -0.08015 -0.53658 D20 2.67614 0.00005 0.00000 -0.07100 -0.06621 2.60993 D21 -0.16375 0.00005 0.00000 0.11984 0.12083 -0.04292 D22 2.99495 -0.00001 0.00000 0.10480 0.10554 3.10049 D23 2.95136 0.00010 0.00000 0.11224 0.11241 3.06377 D24 -0.17313 0.00004 0.00000 0.09721 0.09712 -0.07601 D25 0.64350 -0.00018 0.00000 0.06854 0.06796 0.71147 D26 -2.48098 -0.00024 0.00000 0.05350 0.05267 -2.42831 D27 1.37250 0.00006 0.00000 0.01615 0.01874 1.39124 D28 -2.38123 -0.00010 0.00000 -0.12112 -0.12094 -2.50217 D29 0.06777 0.00012 0.00000 -0.07789 -0.08066 -0.01289 D30 0.01486 0.00005 0.00000 0.03199 0.03215 0.04701 D31 -3.12911 0.00006 0.00000 0.00670 0.00646 -3.12264 D32 -3.13958 0.00003 0.00000 0.03030 0.03082 -3.10877 D33 -0.00036 0.00005 0.00000 0.00501 0.00513 0.00477 D34 0.00984 -0.00004 0.00000 -0.03543 -0.03583 -0.02599 D35 -3.12557 -0.00010 0.00000 -0.03323 -0.03362 3.12400 D36 3.13345 0.00002 0.00000 -0.01968 -0.01977 3.11369 D37 -0.00195 -0.00004 0.00000 -0.01748 -0.01756 -0.01951 D38 0.07035 -0.00004 0.00000 -0.04403 -0.04443 0.02592 D39 -3.06898 -0.00005 0.00000 -0.01991 -0.01996 -3.08894 D40 -3.07714 0.00001 0.00000 -0.04614 -0.04656 -3.12371 D41 0.06671 0.00000 0.00000 -0.02202 -0.02209 0.04462 D42 -0.45134 -0.00024 0.00000 -0.08859 -0.08859 -0.53993 Item Value Threshold Converged? Maximum Force 0.001043 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.410310 0.001800 NO RMS Displacement 0.151129 0.001200 NO Predicted change in Energy=-9.946923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.639510 0.339431 -2.592655 2 6 0 -0.576891 0.798536 -1.914132 3 6 0 0.399135 1.761849 -2.493053 4 6 0 0.183093 2.363152 -3.674127 5 1 0 -1.111246 -0.289584 -0.094497 6 6 0 -0.336046 0.337843 -0.535349 7 6 0 1.593300 2.056725 -1.682483 8 6 0 1.784340 1.531342 -0.458007 9 6 0 0.783451 0.656596 0.142340 10 1 0 2.321707 2.732491 -2.131931 11 1 0 2.678472 1.743308 0.126011 12 1 0 0.969742 0.302556 1.154009 13 16 0 -5.867449 1.346034 0.003664 14 8 0 -5.046910 1.273492 -1.135037 15 8 0 -5.753491 1.076198 1.376950 16 1 0 -2.359366 -0.349138 -2.174324 17 1 0 -1.863714 0.612150 -3.612438 18 1 0 -0.689315 2.186959 -4.284647 19 1 0 0.869514 3.071181 -4.112522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341764 0.000000 3 C 2.487824 1.488539 0.000000 4 C 2.930342 2.474506 1.342824 0.000000 5 H 2.629738 2.186461 3.498957 4.639620 0.000000 6 C 2.435473 1.473528 2.529997 3.771380 1.090390 7 C 3.772078 2.519212 1.473094 2.459517 3.916814 8 C 4.207151 2.869271 2.472517 3.687727 3.439815 9 C 3.667633 2.469768 2.883501 4.223527 2.131014 10 H 4.650832 3.491345 2.183767 2.662415 5.006919 11 H 5.292162 3.956282 3.472062 4.588264 4.306185 12 H 4.565857 3.471535 3.969406 5.308085 2.497980 13 S 5.062568 5.653999 6.758445 7.153302 5.030542 14 O 3.821976 4.562197 5.634013 5.915004 4.360664 15 O 5.764151 6.140481 7.300811 7.900168 5.057762 16 H 1.080427 2.135901 3.488149 4.008743 2.426321 17 H 1.079167 2.138901 2.774043 2.694296 3.708807 18 H 2.679377 2.749491 2.138983 1.079293 4.885555 19 H 4.008447 3.477057 2.135015 1.079198 5.600239 6 7 8 9 10 6 C 0.000000 7 C 2.827162 0.000000 8 C 2.434431 1.346056 0.000000 9 C 1.346899 2.438483 1.458553 0.000000 10 H 3.917532 1.090522 2.129212 3.442075 0.000000 11 H 3.391172 2.132248 1.088797 2.184563 2.490796 12 H 2.135476 3.392878 2.184509 1.087898 4.304624 13 S 5.648310 7.681858 7.667943 6.687976 8.575856 14 O 4.840176 6.708617 6.869558 6.000447 7.577532 15 O 5.792302 8.018535 7.771301 6.665728 8.959038 16 H 2.692955 4.653348 4.863357 4.031839 5.604523 17 H 3.446374 4.214554 4.909547 4.594324 4.919908 18 H 4.195385 3.463892 4.603474 4.910118 3.741396 19 H 4.660544 2.730948 4.069827 4.893003 2.479177 11 12 13 14 15 11 H 0.000000 12 H 2.460143 0.000000 13 S 8.556024 7.011370 0.000000 14 O 7.841715 6.510188 1.405414 0.000000 15 O 8.550314 6.771269 1.404177 2.616918 0.000000 16 H 5.920277 4.752416 4.463618 3.306953 5.114999 17 H 5.990574 5.553678 5.444693 4.087497 6.343477 18 H 5.567110 5.990193 6.775680 5.453723 7.676806 19 H 4.795909 5.950771 8.081200 6.863029 8.830541 16 17 18 19 16 H 0.000000 17 H 1.799422 0.000000 18 H 3.697881 2.076319 0.000000 19 H 5.087323 3.710451 1.800395 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 0.614247 1.190659 -1.210513 2 6 0 1.474832 0.358308 -0.604776 3 6 0 2.616164 0.835424 0.223155 4 6 0 2.756470 2.128991 0.555080 5 1 0 0.416979 -1.430642 -1.283904 6 6 0 1.311725 -1.098259 -0.756740 7 6 0 3.559662 -0.191270 0.698250 8 6 0 3.387241 -1.502855 0.449491 9 6 0 2.220474 -1.974756 -0.287626 10 1 0 4.414061 0.172115 1.270258 11 1 0 4.099448 -2.251944 0.791698 12 1 0 2.109231 -3.049469 -0.414658 13 16 0 -4.104404 0.123248 0.280982 14 8 0 -3.011198 0.951970 -0.024481 15 8 0 -4.378855 -1.253478 0.312825 16 1 0 -0.224138 0.851461 -1.801595 17 1 0 0.687312 2.266390 -1.165075 18 1 0 2.074035 2.904476 0.242384 19 1 0 3.569061 2.500257 1.160495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6620583 0.3012333 0.2704513 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 301.9299766884 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999495 -0.029165 -0.001137 0.012566 Ang= -3.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125017086256E-01 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 0.9996 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 -0.000715149 -0.001691283 -0.001412685 2 6 0.001015293 0.000268132 0.001796071 3 6 -0.003700267 -0.000703193 0.003209766 4 6 0.003358353 0.000891460 -0.000211824 5 1 0.000276862 -0.000207123 -0.000014331 6 6 0.000738424 -0.000869699 0.000378398 7 6 0.001065389 0.000982124 -0.003785940 8 6 0.000195610 -0.000710919 0.000575729 9 6 -0.000834355 0.001667344 -0.000141492 10 1 0.000145110 -0.000345579 0.000023167 11 1 -0.000261907 0.000194383 0.000188411 12 1 0.000086776 -0.000322899 -0.000104160 13 16 0.000847053 0.000378575 -0.000960853 14 8 -0.000286072 -0.000286338 -0.001241142 15 8 -0.000622389 -0.000313531 0.002150839 16 1 -0.000436981 0.000303735 -0.000005105 17 1 -0.000599914 0.000591069 -0.000307008 18 1 -0.000199826 0.000060911 -0.000082428 19 1 -0.000072009 0.000112832 -0.000055413 ------------------------------------------------------------------- Cartesian Forces: Max 0.003785940 RMS 0.001176047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003483898 RMS 0.000763608 Search for a saddle point. Step number 92 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 91 92 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00302 -0.00090 0.00335 0.00629 0.00980 Eigenvalues --- 0.01216 0.01617 0.01765 0.02015 0.02298 Eigenvalues --- 0.02400 0.02808 0.03056 0.03464 0.03662 Eigenvalues --- 0.05813 0.06771 0.08586 0.08807 0.08902 Eigenvalues --- 0.10040 0.10563 0.10714 0.10901 0.10995 Eigenvalues --- 0.11294 0.11513 0.12043 0.15118 0.15686 Eigenvalues --- 0.18428 0.25054 0.26181 0.26442 0.26560 Eigenvalues --- 0.27155 0.27496 0.27666 0.28015 0.28108 Eigenvalues --- 0.40504 0.41754 0.42860 0.45069 0.53573 Eigenvalues --- 0.58986 0.63048 0.66021 0.69241 0.72731 Eigenvalues --- 1.55210 Eigenvectors required to have negative eigenvalues: D42 D26 D25 D28 A9 1 0.42583 0.40635 0.38555 0.31036 0.26600 A11 D27 D7 D10 R8 1 -0.21849 0.21184 -0.19860 -0.19794 -0.16256 RFO step: Lambda0=1.506772813D-05 Lambda=-1.29471711D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.673 Iteration 1 RMS(Cart)= 0.09854417 RMS(Int)= 0.00880738 Iteration 2 RMS(Cart)= 0.01525747 RMS(Int)= 0.00081867 Iteration 3 RMS(Cart)= 0.00008305 RMS(Int)= 0.00081678 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00081678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53557 0.00253 0.00000 0.00626 0.00626 2.54183 R2 2.04171 0.00010 0.00000 0.00084 0.00084 2.04255 R3 2.03933 0.00056 0.00000 0.00210 0.00210 2.04142 R4 2.81293 0.00059 0.00000 -0.00542 -0.00607 2.80686 R5 2.78456 0.00034 0.00000 0.00087 0.00068 2.78525 R6 2.53757 0.00029 0.00000 0.00616 0.00616 2.54373 R7 2.78374 -0.00097 0.00000 0.00056 0.00012 2.78386 R8 10.64674 0.00007 0.00000 0.27494 0.27494 10.92168 R9 2.03957 0.00020 0.00000 0.00173 0.00173 2.04130 R10 2.03939 0.00005 0.00000 -0.00031 -0.00031 2.03908 R11 2.06054 -0.00008 0.00000 -0.00031 -0.00031 2.06023 R12 2.54527 -0.00017 0.00000 -0.00117 -0.00071 2.54456 R13 2.54368 0.00060 0.00000 0.00369 0.00391 2.54759 R14 2.06079 -0.00013 0.00000 -0.00262 -0.00262 2.05817 R15 2.75627 -0.00002 0.00000 -0.00203 -0.00136 2.75490 R16 2.05753 -0.00008 0.00000 -0.00099 -0.00099 2.05654 R17 2.05583 0.00002 0.00000 0.00232 0.00232 2.05815 R18 2.65585 0.00084 0.00000 0.00705 0.00705 2.66290 R19 2.65351 0.00211 0.00000 0.01176 0.01176 2.66526 A1 2.15307 0.00022 0.00000 0.00182 0.00165 2.15472 A2 2.16028 0.00003 0.00000 0.00232 0.00215 2.16243 A3 1.96982 -0.00025 0.00000 -0.00396 -0.00413 1.96569 A4 2.14604 -0.00027 0.00000 0.00307 0.00404 2.15008 A5 2.08938 0.00111 0.00000 0.00561 0.00659 2.09596 A6 2.04774 -0.00084 0.00000 -0.00863 -0.01060 2.03714 A7 2.12512 0.00216 0.00000 0.04036 0.03921 2.16433 A8 2.03429 0.00134 0.00000 0.02120 0.02257 2.05686 A9 0.67026 -0.00024 0.00000 0.05930 0.06034 0.73060 A10 2.12323 -0.00348 0.00000 -0.06123 -0.06149 2.06173 A11 1.66624 0.00206 0.00000 0.02535 0.02494 1.69118 A12 2.30275 0.00126 0.00000 -0.01769 -0.02225 2.28050 A13 2.15853 -0.00003 0.00000 -0.00026 -0.00030 2.15823 A14 2.15165 0.00012 0.00000 0.00395 0.00391 2.15556 A15 1.97299 -0.00009 0.00000 -0.00363 -0.00367 1.96932 A16 2.02864 0.00028 0.00000 0.00301 0.00340 2.03204 A17 2.13254 -0.00025 0.00000 -0.00029 -0.00107 2.13146 A18 2.12193 -0.00003 0.00000 -0.00266 -0.00228 2.11965 A19 2.13823 -0.00087 0.00000 -0.01260 -0.01393 2.12430 A20 2.02498 0.00057 0.00000 0.01359 0.01418 2.03916 A21 2.11997 0.00030 0.00000 -0.00103 -0.00045 2.11952 A22 2.10728 -0.00004 0.00000 -0.00273 -0.00292 2.10436 A23 2.12764 0.00014 0.00000 0.00461 0.00469 2.13232 A24 2.04824 -0.00010 0.00000 -0.00195 -0.00187 2.04636 A25 2.10041 0.00066 0.00000 0.01140 0.01116 2.11157 A26 2.13318 -0.00042 0.00000 -0.00789 -0.00823 2.12495 A27 2.04928 -0.00023 0.00000 -0.00241 -0.00277 2.04651 A28 2.39661 0.00210 0.00000 -0.03438 -0.03438 2.36223 A29 2.42673 -0.00036 0.00000 -0.00076 -0.00076 2.42597 D1 -3.12637 0.00039 0.00000 0.05001 0.04999 -3.07638 D2 0.02287 0.00042 0.00000 0.04218 0.04219 0.06506 D3 0.02156 -0.00059 0.00000 0.01313 0.01312 0.03468 D4 -3.11239 -0.00057 0.00000 0.00530 0.00531 -3.10707 D5 0.15057 -0.00023 0.00000 -0.08519 -0.08562 0.06495 D6 -3.02597 0.00030 0.00000 -0.07594 -0.07559 -3.10157 D7 1.07718 -0.00022 0.00000 -0.00579 -0.00702 1.07016 D8 -2.99850 -0.00025 0.00000 -0.07748 -0.07799 -3.07649 D9 0.10814 0.00028 0.00000 -0.06824 -0.06796 0.04018 D10 -2.07189 -0.00024 0.00000 0.00191 0.00061 -2.07128 D11 -0.10789 0.00015 0.00000 0.09140 0.09088 -0.01702 D12 3.02023 0.00034 0.00000 0.09644 0.09564 3.11587 D13 3.04092 0.00018 0.00000 0.08397 0.08351 3.12443 D14 -0.11414 0.00036 0.00000 0.08900 0.08828 -0.02587 D15 -0.01417 0.00026 0.00000 0.01652 0.01735 0.00319 D16 3.13234 0.00015 0.00000 -0.00228 -0.00145 3.13089 D17 -3.11903 -0.00040 0.00000 0.00502 0.00561 -3.11342 D18 0.02747 -0.00051 0.00000 -0.01378 -0.01319 0.01428 D19 -0.53658 0.00032 0.00000 -0.06229 -0.06371 -0.60029 D20 2.60993 0.00021 0.00000 -0.08109 -0.08251 2.52741 D21 -0.04292 -0.00060 0.00000 0.01278 0.01276 -0.03016 D22 3.10049 -0.00044 0.00000 0.03210 0.03237 3.13286 D23 3.06377 0.00005 0.00000 0.02421 0.02424 3.08801 D24 -0.07601 0.00021 0.00000 0.04352 0.04385 -0.03216 D25 0.71147 -0.00017 0.00000 0.11415 0.11289 0.82435 D26 -2.42831 -0.00001 0.00000 0.13347 0.13249 -2.29582 D27 1.39124 -0.00013 0.00000 -0.04124 -0.04351 1.34773 D28 -2.50217 0.00093 0.00000 -0.07590 -0.07408 -2.57625 D29 -0.01289 -0.00069 0.00000 -0.17476 -0.17431 -0.18720 D30 0.04701 -0.00057 0.00000 -0.04780 -0.04807 -0.00106 D31 -3.12264 -0.00003 0.00000 -0.00009 -0.00017 -3.12281 D32 -3.10877 -0.00037 0.00000 -0.04246 -0.04302 3.13139 D33 0.00477 0.00016 0.00000 0.00525 0.00488 0.00965 D34 -0.02599 0.00031 0.00000 0.02910 0.02902 0.00303 D35 3.12400 0.00037 0.00000 0.03897 0.03898 -3.12020 D36 3.11369 0.00014 0.00000 0.00876 0.00853 3.12222 D37 -0.01951 0.00020 0.00000 0.01864 0.01849 -0.00101 D38 0.02592 0.00029 0.00000 -0.01259 -0.01245 0.01347 D39 -3.08894 -0.00022 0.00000 -0.05796 -0.05817 3.13607 D40 -3.12371 0.00023 0.00000 -0.02200 -0.02190 3.13758 D41 0.04462 -0.00027 0.00000 -0.06737 -0.06762 -0.02300 D42 -0.53993 -0.00025 0.00000 -0.15198 -0.15198 -0.69191 Item Value Threshold Converged? Maximum Force 0.003484 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.347526 0.001800 NO RMS Displacement 0.106857 0.001200 NO Predicted change in Energy=-6.469103D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.632768 0.297914 -2.586294 2 6 0 -0.549122 0.742843 -1.925250 3 6 0 0.400681 1.732975 -2.494201 4 6 0 0.236593 2.334160 -3.687344 5 1 0 -0.965450 -0.466431 -0.148853 6 6 0 -0.256295 0.247533 -0.568315 7 6 0 1.577575 2.099846 -1.687654 8 6 0 1.780532 1.588581 -0.456860 9 6 0 0.832108 0.642892 0.118847 10 1 0 2.267427 2.820800 -2.124177 11 1 0 2.636903 1.869232 0.153228 12 1 0 1.051723 0.259827 1.114448 13 16 0 -6.005587 1.503104 0.072478 14 8 0 -5.196424 1.457395 -1.080283 15 8 0 -5.913930 0.991337 1.383552 16 1 0 -2.358111 -0.377543 -2.155105 17 1 0 -1.888792 0.595400 -3.592747 18 1 0 -0.605363 2.151568 -4.338974 19 1 0 0.927115 3.059685 -4.088721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345076 0.000000 3 C 2.490541 1.485326 0.000000 4 C 2.975419 2.500922 1.346082 0.000000 5 H 2.640200 2.188894 3.493474 4.670025 0.000000 6 C 2.443247 1.473890 2.519363 3.784876 1.090227 7 C 3.789566 2.533919 1.473157 2.419068 3.926915 8 C 4.225036 2.880752 2.464873 3.657276 3.443597 9 C 3.675923 2.469032 2.863989 4.207388 2.129196 10 H 4.667979 3.505770 2.192036 2.608562 5.015903 11 H 5.310754 3.967313 3.468160 4.552761 4.303895 12 H 4.572027 3.469261 3.951755 5.293817 2.488446 13 S 5.257671 5.860198 6.905140 7.334284 5.415814 14 O 4.038826 4.777234 5.779507 6.089594 4.740233 15 O 5.879529 6.308017 7.447235 8.083693 5.381525 16 H 1.080873 2.140219 3.490015 4.053834 2.443860 17 H 1.080275 2.144063 2.782547 2.747635 3.720276 18 H 2.750178 2.795305 2.142552 1.080209 4.953856 19 H 4.054340 3.496805 2.140044 1.079033 5.615858 6 7 8 9 10 6 C 0.000000 7 C 2.836734 0.000000 8 C 2.441208 1.348125 0.000000 9 C 1.346522 2.437598 1.457832 0.000000 10 H 3.925758 1.089139 2.129642 3.440142 0.000000 11 H 3.394278 2.136400 1.088274 2.182286 2.495710 12 H 2.131373 3.393224 2.183062 1.089124 4.304093 13 S 5.919581 7.807593 7.804560 6.891748 8.660507 14 O 5.111825 6.831449 7.005982 6.200365 7.658829 15 O 6.030909 8.172132 7.934013 6.872403 9.087668 16 H 2.706705 4.673926 4.886517 4.048412 5.623695 17 H 3.454453 4.231836 4.927894 4.602335 4.937941 18 H 4.238521 3.434732 4.591325 4.920832 3.688647 19 H 4.658532 2.666367 4.010348 4.853200 2.390175 11 12 13 14 15 11 H 0.000000 12 H 2.454980 0.000000 13 S 8.650618 7.241344 0.000000 14 O 7.940540 6.729811 1.409146 0.000000 15 O 8.683383 7.009126 1.410397 2.608162 0.000000 16 H 5.943615 4.766884 4.669373 3.546585 5.199979 17 H 6.011397 5.560299 5.586216 4.242163 6.412648 18 H 5.547240 6.005366 7.003130 5.672634 7.891408 19 H 4.725959 5.909967 8.234129 7.008264 9.001319 16 17 18 19 16 H 0.000000 17 H 1.798247 0.000000 18 H 3.773301 2.150744 0.000000 19 H 5.132847 3.774656 1.798831 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 0.673852 1.142390 -1.291732 2 6 0 1.550321 0.333912 -0.669320 3 6 0 2.648753 0.837086 0.194657 4 6 0 2.833325 2.135459 0.498130 5 1 0 0.630437 -1.492745 -1.449317 6 6 0 1.448341 -1.127900 -0.827613 7 6 0 3.573018 -0.150682 0.777958 8 6 0 3.418359 -1.473966 0.571946 9 6 0 2.320777 -1.973540 -0.247209 10 1 0 4.377201 0.236954 1.401857 11 1 0 4.085020 -2.211226 1.015061 12 1 0 2.249934 -3.051930 -0.382294 13 16 0 -4.217716 0.122792 0.344141 14 8 0 -3.127688 0.969858 0.061276 15 8 0 -4.501256 -1.245435 0.152362 16 1 0 -0.161630 0.779889 -1.873840 17 1 0 0.710003 2.220988 -1.243617 18 1 0 2.194810 2.930317 0.141267 19 1 0 3.628748 2.491136 1.134612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6266268 0.2854114 0.2589274 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 299.9424563985 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007288 0.002653 -0.000677 Ang= 0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122538866361E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9996 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 0.001274530 0.002066108 0.000758356 2 6 -0.000994338 -0.000351053 -0.000861689 3 6 0.001821162 0.003932030 -0.004816092 4 6 -0.003778931 -0.002695601 0.001101820 5 1 -0.000221117 0.000296704 -0.000069594 6 6 -0.000496396 0.000351972 -0.000479653 7 6 0.000077771 -0.002043775 0.005054779 8 6 -0.001019445 0.001567512 -0.000468658 9 6 0.001285721 -0.001820913 0.000363503 10 1 0.000245430 -0.000520329 -0.000577158 11 1 0.000373121 -0.000343773 -0.000369088 12 1 -0.000219705 0.000615713 0.000152268 13 16 0.003172841 -0.001873848 0.001667326 14 8 -0.001779990 0.000431036 0.000012816 15 8 -0.001455225 0.001277181 -0.001738971 16 1 0.001073613 -0.000739602 -0.000369268 17 1 0.000188428 0.000572072 0.000442689 18 1 0.000374013 -0.000453841 0.000123766 19 1 0.000078516 -0.000267592 0.000072848 ------------------------------------------------------------------- Cartesian Forces: Max 0.005054779 RMS 0.001584914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004805013 RMS 0.001107039 Search for a saddle point. Step number 93 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 92 93 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00342 -0.00204 0.00368 0.00706 0.00981 Eigenvalues --- 0.01217 0.01645 0.01735 0.02004 0.02309 Eigenvalues --- 0.02401 0.02804 0.03039 0.03494 0.03656 Eigenvalues --- 0.05724 0.06798 0.08602 0.08779 0.09279 Eigenvalues --- 0.10025 0.10587 0.10709 0.10906 0.10995 Eigenvalues --- 0.11288 0.11505 0.11857 0.15138 0.15683 Eigenvalues --- 0.18439 0.25088 0.26180 0.26443 0.26561 Eigenvalues --- 0.27165 0.27498 0.27667 0.28016 0.28108 Eigenvalues --- 0.40520 0.41764 0.42871 0.45126 0.53571 Eigenvalues --- 0.58987 0.63066 0.66068 0.69227 0.72734 Eigenvalues --- 1.55460 Eigenvectors required to have negative eigenvalues: D42 D26 D25 D28 A9 1 0.43304 0.41035 0.39273 0.30553 0.26702 A11 D27 R8 D7 D10 1 -0.21911 0.21746 -0.18537 -0.18524 -0.18241 RFO step: Lambda0=3.203402730D-05 Lambda=-2.13400897D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.732 Iteration 1 RMS(Cart)= 0.11667746 RMS(Int)= 0.00646176 Iteration 2 RMS(Cart)= 0.01240028 RMS(Int)= 0.00084367 Iteration 3 RMS(Cart)= 0.00001852 RMS(Int)= 0.00084358 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54183 -0.00308 0.00000 -0.00576 -0.00576 2.53606 R2 2.04255 -0.00041 0.00000 -0.00065 -0.00065 2.04190 R3 2.04142 -0.00030 0.00000 -0.00190 -0.00190 2.03952 R4 2.80686 -0.00202 0.00000 0.00707 0.00632 2.81318 R5 2.78525 -0.00020 0.00000 -0.00054 -0.00063 2.78462 R6 2.54373 -0.00227 0.00000 -0.00441 -0.00441 2.53932 R7 2.78386 0.00173 0.00000 0.00115 0.00056 2.78442 R8 10.92168 0.00005 0.00000 0.25356 0.25356 11.17525 R9 2.04130 -0.00029 0.00000 -0.00087 -0.00087 2.04043 R10 2.03908 -0.00016 0.00000 -0.00013 -0.00013 2.03894 R11 2.06023 -0.00008 0.00000 0.00075 0.00075 2.06097 R12 2.54456 0.00047 0.00000 0.00001 0.00064 2.54520 R13 2.54759 -0.00090 0.00000 -0.00267 -0.00254 2.54505 R14 2.05817 0.00004 0.00000 0.00245 0.00245 2.06062 R15 2.75490 0.00011 0.00000 -0.00131 -0.00056 2.75434 R16 2.05654 0.00000 0.00000 0.00082 0.00082 2.05736 R17 2.05815 -0.00012 0.00000 -0.00147 -0.00147 2.05667 R18 2.66290 -0.00106 0.00000 -0.00286 -0.00286 2.66004 R19 2.66526 -0.00217 0.00000 -0.00920 -0.00920 2.65606 A1 2.15472 -0.00003 0.00000 -0.00242 -0.00242 2.15230 A2 2.16243 -0.00046 0.00000 -0.00400 -0.00400 2.15842 A3 1.96569 0.00050 0.00000 0.00653 0.00653 1.97222 A4 2.15008 -0.00220 0.00000 0.00093 0.00224 2.15232 A5 2.09596 0.00084 0.00000 -0.01313 -0.01183 2.08413 A6 2.03714 0.00136 0.00000 0.01220 0.00957 2.04672 A7 2.16433 -0.00333 0.00000 -0.03966 -0.03951 2.12482 A8 2.05686 -0.00147 0.00000 -0.02007 -0.02166 2.03520 A9 0.73060 0.00016 0.00000 -0.00345 0.00119 0.73179 A10 2.06173 0.00481 0.00000 0.05955 0.06096 2.12269 A11 1.69118 -0.00270 0.00000 0.04247 0.04456 1.73573 A12 2.28050 -0.00105 0.00000 -0.12150 -0.12231 2.15819 A13 2.15823 -0.00023 0.00000 -0.00082 -0.00083 2.15740 A14 2.15556 -0.00001 0.00000 -0.00187 -0.00189 2.15368 A15 1.96932 0.00025 0.00000 0.00280 0.00279 1.97211 A16 2.03204 -0.00021 0.00000 -0.00322 -0.00265 2.02939 A17 2.13146 0.00001 0.00000 0.00384 0.00270 2.13416 A18 2.11965 0.00019 0.00000 -0.00065 -0.00008 2.11958 A19 2.12430 0.00078 0.00000 0.01568 0.01352 2.13782 A20 2.03916 -0.00070 0.00000 -0.01212 -0.01106 2.02810 A21 2.11952 -0.00007 0.00000 -0.00335 -0.00230 2.11721 A22 2.10436 0.00017 0.00000 0.00211 0.00130 2.10566 A23 2.13232 -0.00027 0.00000 -0.00382 -0.00341 2.12891 A24 2.04636 0.00010 0.00000 0.00165 0.00205 2.04841 A25 2.11157 -0.00084 0.00000 -0.00902 -0.00940 2.10216 A26 2.12495 0.00059 0.00000 0.00598 0.00609 2.13103 A27 2.04651 0.00026 0.00000 0.00337 0.00348 2.04999 A28 2.36223 0.00380 0.00000 0.00087 0.00087 2.36310 A29 2.42597 -0.00038 0.00000 0.01093 0.01093 2.43690 D1 -3.07638 -0.00112 0.00000 -0.00365 -0.00374 -3.08012 D2 0.06506 -0.00103 0.00000 -0.01023 -0.01014 0.05491 D3 0.03468 -0.00047 0.00000 0.00161 0.00152 0.03620 D4 -3.10707 -0.00038 0.00000 -0.00497 -0.00488 -3.11195 D5 0.06495 -0.00036 0.00000 -0.13885 -0.13861 -0.07366 D6 -3.10157 -0.00017 0.00000 -0.14661 -0.14620 3.03542 D7 1.07016 -0.00003 0.00000 0.01563 0.01559 1.08575 D8 -3.07649 -0.00044 0.00000 -0.13247 -0.13233 3.07436 D9 0.04018 -0.00025 0.00000 -0.14023 -0.13992 -0.09974 D10 -2.07128 -0.00011 0.00000 0.02201 0.02187 -2.04941 D11 -0.01702 -0.00021 0.00000 0.08138 0.08170 0.06468 D12 3.11587 -0.00013 0.00000 0.07796 0.07849 -3.08882 D13 3.12443 -0.00012 0.00000 0.07521 0.07568 -3.08308 D14 -0.02587 -0.00005 0.00000 0.07180 0.07247 0.04660 D15 0.00319 -0.00022 0.00000 -0.02847 -0.02927 -0.02609 D16 3.13089 0.00016 0.00000 -0.01819 -0.01899 3.11190 D17 -3.11342 -0.00032 0.00000 -0.01963 -0.02012 -3.13354 D18 0.01428 0.00006 0.00000 -0.00935 -0.00984 0.00444 D19 -0.60029 -0.00026 0.00000 -0.09695 -0.09566 -0.69595 D20 2.52741 0.00012 0.00000 -0.08666 -0.08538 2.44204 D21 -0.03016 0.00024 0.00000 0.12284 0.12286 0.09271 D22 3.13286 -0.00010 0.00000 0.11178 0.11167 -3.03865 D23 3.08801 0.00031 0.00000 0.11417 0.11382 -3.08135 D24 -0.03216 -0.00004 0.00000 0.10311 0.10263 0.07047 D25 0.82435 -0.00050 0.00000 0.11040 0.11012 0.93448 D26 -2.29582 -0.00084 0.00000 0.09934 0.09894 -2.19688 D27 1.34773 0.00032 0.00000 0.03121 0.03061 1.37834 D28 -2.57625 -0.00180 0.00000 -0.09796 -0.09811 -2.67437 D29 -0.18720 0.00154 0.00000 -0.07004 -0.06927 -0.25647 D30 -0.00106 0.00030 0.00000 0.02294 0.02338 0.02231 D31 -3.12281 -0.00023 0.00000 0.00277 0.00267 -3.12014 D32 3.13139 0.00038 0.00000 0.01935 0.01999 -3.13180 D33 0.00965 -0.00015 0.00000 -0.00082 -0.00072 0.00893 D34 0.00303 0.00005 0.00000 -0.02808 -0.02891 -0.02588 D35 -3.12020 -0.00038 0.00000 -0.02459 -0.02508 3.13790 D36 3.12222 0.00041 0.00000 -0.01660 -0.01725 3.10497 D37 -0.00101 -0.00003 0.00000 -0.01312 -0.01342 -0.01444 D38 0.01347 -0.00034 0.00000 -0.04789 -0.04821 -0.03474 D39 3.13607 0.00018 0.00000 -0.02857 -0.02840 3.10767 D40 3.13758 0.00008 0.00000 -0.05126 -0.05192 3.08566 D41 -0.02300 0.00059 0.00000 -0.03194 -0.03211 -0.05511 D42 -0.69191 -0.00023 0.00000 -0.09801 -0.09801 -0.78992 Item Value Threshold Converged? Maximum Force 0.004805 0.000450 NO RMS Force 0.001107 0.000300 NO Maximum Displacement 0.393930 0.001800 NO RMS Displacement 0.119072 0.001200 NO Predicted change in Energy=-8.642687D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613980 0.339758 -2.627872 2 6 0 -0.513992 0.742716 -1.973131 3 6 0 0.447707 1.736437 -2.524308 4 6 0 0.314487 2.236658 -3.764347 5 1 0 -0.909411 -0.573718 -0.271852 6 6 0 -0.226001 0.194206 -0.636130 7 6 0 1.529695 2.176217 -1.626004 8 6 0 1.720571 1.638448 -0.406091 9 6 0 0.827937 0.601754 0.096778 10 1 0 2.170236 2.975857 -1.999275 11 1 0 2.524978 1.967472 0.249617 12 1 0 1.049130 0.180633 1.075668 13 16 0 -6.038737 1.575734 0.220947 14 8 0 -5.246769 1.534008 -0.942014 15 8 0 -5.989533 0.968290 1.487476 16 1 0 -2.340600 -0.339426 -2.205649 17 1 0 -1.877097 0.675925 -3.619125 18 1 0 -0.469590 1.943109 -4.446192 19 1 0 0.979787 2.977043 -4.180721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342026 0.000000 3 C 2.492386 1.488671 0.000000 4 C 2.934073 2.475216 1.343750 0.000000 5 H 2.623298 2.187168 3.500306 4.646898 0.000000 6 C 2.432017 1.473559 2.529343 3.774848 1.090621 7 C 3.776111 2.520334 1.473450 2.460263 3.917284 8 C 4.212141 2.872494 2.473182 3.689554 3.439259 9 C 3.668149 2.470864 2.881349 4.224314 2.129788 10 H 4.654507 3.491802 2.186076 2.665651 5.006765 11 H 5.297204 3.959291 3.473197 4.590277 4.304022 12 H 4.564393 3.471954 3.967627 5.309678 2.494140 13 S 5.405726 6.002557 7.045296 7.528800 5.583277 14 O 4.179176 4.908006 5.913687 6.275894 4.868707 15 O 6.039586 6.481375 7.623812 8.302473 5.592911 16 H 1.080528 2.135788 3.490760 4.014378 2.417182 17 H 1.079268 2.138179 2.779932 2.694442 3.701657 18 H 2.680792 2.749353 2.139575 1.079750 4.894178 19 H 4.011762 3.478081 2.136800 1.078963 5.608585 6 7 8 9 10 6 C 0.000000 7 C 2.826781 0.000000 8 C 2.434727 1.346780 0.000000 9 C 1.346861 2.437084 1.457535 0.000000 10 H 3.916338 1.090435 2.128168 3.439705 0.000000 11 H 3.390709 2.133570 1.088707 2.183689 2.490020 12 H 2.134571 3.392983 2.184415 1.088345 4.304118 13 S 6.035818 7.813640 7.784855 6.936516 8.618408 14 O 5.205454 6.841107 6.988702 6.232996 7.629462 15 O 6.190897 8.227493 7.967459 6.967516 9.097779 16 H 2.686947 4.652272 4.862459 4.028227 5.601904 17 H 3.443317 4.222516 4.918663 4.596808 4.928945 18 H 4.199354 3.464815 4.605653 4.911353 3.744683 19 H 4.665001 2.733185 4.072889 4.895105 2.485131 11 12 13 14 15 11 H 0.000000 12 H 2.460342 0.000000 13 S 8.572718 7.274249 0.000000 14 O 7.874512 6.748408 1.407633 0.000000 15 O 8.661845 7.094558 1.405527 2.602721 0.000000 16 H 5.918105 4.746343 4.820002 3.681352 5.353877 17 H 6.001127 5.554205 5.733677 4.388385 6.563153 18 H 5.569440 5.991975 7.275475 5.938692 8.162625 19 H 4.799453 5.954355 8.402263 7.165303 9.205159 16 17 18 19 16 H 0.000000 17 H 1.801024 0.000000 18 H 3.705493 2.066608 0.000000 19 H 5.091645 3.711108 1.800052 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 0.767661 1.222546 -1.246250 2 6 0 1.633667 0.373185 -0.672096 3 6 0 2.737631 0.812897 0.224598 4 6 0 2.988465 2.113333 0.451782 5 1 0 0.723066 -1.373119 -1.623375 6 6 0 1.500870 -1.073266 -0.920123 7 6 0 3.515256 -0.250616 0.884368 8 6 0 3.324583 -1.557087 0.618671 9 6 0 2.299887 -1.981038 -0.327200 10 1 0 4.255498 0.076863 1.615016 11 1 0 3.906346 -2.336005 1.108691 12 1 0 2.212090 -3.047191 -0.527461 13 16 0 -4.272434 0.124479 0.370402 14 8 0 -3.173130 0.967690 0.121494 15 8 0 -4.613770 -1.198445 0.040452 16 1 0 -0.066532 0.899938 -1.852539 17 1 0 0.817149 2.294747 -1.133302 18 1 0 2.434652 2.918087 -0.008134 19 1 0 3.763756 2.461323 1.116604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5902636 0.2775436 0.2528298 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 299.0044535868 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 -0.015395 0.002598 0.006221 Ang= -1.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122790957523E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9996 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 -0.001432419 0.000524306 -0.001128929 2 6 0.001643857 -0.000839978 0.002112460 3 6 -0.003883442 -0.000642722 0.001406740 4 6 0.002641031 0.001074394 0.001232898 5 1 -0.000064244 0.000300668 0.000133555 6 6 0.000944516 -0.000668754 0.000690753 7 6 0.000522089 0.001441956 -0.002464825 8 6 -0.000806044 0.000971768 0.000193362 9 6 0.000036703 -0.000667841 -0.000371216 10 1 0.000432988 -0.000803535 -0.000567510 11 1 0.000161636 -0.000276977 -0.000191100 12 1 -0.000233455 0.000312255 0.000100344 13 16 0.002272853 -0.000393198 -0.001679469 14 8 -0.000974338 0.000730253 -0.001312444 15 8 -0.001364077 -0.000483419 0.002936487 16 1 0.000426164 -0.000797293 -0.000706694 17 1 -0.000752724 0.000567904 -0.000220405 18 1 0.000114636 -0.000119159 -0.000059717 19 1 0.000314270 -0.000230630 -0.000104290 ------------------------------------------------------------------- Cartesian Forces: Max 0.003883442 RMS 0.001163291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004465231 RMS 0.000939826 Search for a saddle point. Step number 94 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 93 94 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00443 -0.00102 0.00331 0.00692 0.00982 Eigenvalues --- 0.01223 0.01641 0.01738 0.02009 0.02305 Eigenvalues --- 0.02409 0.02808 0.03033 0.03513 0.03630 Eigenvalues --- 0.05670 0.06820 0.08437 0.08671 0.09444 Eigenvalues --- 0.10103 0.10622 0.10701 0.10916 0.11001 Eigenvalues --- 0.11271 0.11478 0.11689 0.15135 0.15629 Eigenvalues --- 0.18430 0.25083 0.26180 0.26441 0.26561 Eigenvalues --- 0.27163 0.27494 0.27663 0.28014 0.28107 Eigenvalues --- 0.40505 0.41766 0.42861 0.45123 0.53568 Eigenvalues --- 0.58979 0.63037 0.66076 0.69233 0.72734 Eigenvalues --- 1.55453 Eigenvectors required to have negative eigenvalues: D42 D26 D25 A9 D28 1 0.41829 0.41442 0.39001 0.30243 0.30075 A11 R8 D10 D7 D27 1 -0.23634 -0.21596 -0.19634 -0.19535 0.16807 RFO step: Lambda0=2.644445751D-05 Lambda=-1.03299356D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.687 Iteration 1 RMS(Cart)= 0.11030003 RMS(Int)= 0.00719407 Iteration 2 RMS(Cart)= 0.01289506 RMS(Int)= 0.00106635 Iteration 3 RMS(Cart)= 0.00001116 RMS(Int)= 0.00106632 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53606 0.00236 0.00000 0.00055 0.00055 2.53661 R2 2.04190 -0.00006 0.00000 0.00061 0.00061 2.04252 R3 2.03952 0.00056 0.00000 0.00004 0.00004 2.03956 R4 2.81318 0.00015 0.00000 -0.00297 -0.00394 2.80924 R5 2.78462 0.00066 0.00000 0.00273 0.00270 2.78732 R6 2.53932 -0.00102 0.00000 0.00048 0.00048 2.53980 R7 2.78442 -0.00154 0.00000 -0.00243 -0.00316 2.78126 R8 11.17525 0.00005 0.00000 0.26492 0.26492 11.44017 R9 2.04043 -0.00001 0.00000 -0.00089 -0.00089 2.03954 R10 2.03894 0.00008 0.00000 0.00041 0.00041 2.03936 R11 2.06097 -0.00013 0.00000 -0.00052 -0.00052 2.06045 R12 2.54520 -0.00009 0.00000 0.00083 0.00165 2.54685 R13 2.54505 -0.00010 0.00000 -0.00063 -0.00051 2.54453 R14 2.06062 -0.00014 0.00000 -0.00119 -0.00119 2.05943 R15 2.75434 0.00059 0.00000 0.00401 0.00489 2.75923 R16 2.05736 -0.00008 0.00000 -0.00020 -0.00020 2.05716 R17 2.05667 -0.00008 0.00000 -0.00007 -0.00007 2.05661 R18 2.66004 0.00050 0.00000 -0.00068 -0.00068 2.65937 R19 2.65606 0.00281 0.00000 0.00450 0.00450 2.66056 A1 2.15230 0.00024 0.00000 -0.00129 -0.00130 2.15100 A2 2.15842 0.00018 0.00000 0.00117 0.00116 2.15959 A3 1.97222 -0.00041 0.00000 0.00024 0.00024 1.97246 A4 2.15232 -0.00140 0.00000 0.00410 0.00548 2.15780 A5 2.08413 0.00200 0.00000 0.00752 0.00894 2.09307 A6 2.04672 -0.00061 0.00000 -0.01171 -0.01461 2.03210 A7 2.12482 0.00223 0.00000 0.02921 0.02778 2.15260 A8 2.03520 0.00134 0.00000 0.01113 0.01177 2.04697 A9 0.73179 -0.00011 0.00000 0.02839 0.03175 0.76354 A10 2.12269 -0.00354 0.00000 -0.04025 -0.03946 2.08323 A11 1.73573 0.00192 0.00000 0.08017 0.08004 1.81578 A12 2.15819 0.00120 0.00000 -0.08717 -0.08966 2.06853 A13 2.15740 0.00006 0.00000 0.00113 0.00111 2.15851 A14 2.15368 -0.00011 0.00000 -0.00047 -0.00049 2.15319 A15 1.97211 0.00005 0.00000 -0.00063 -0.00065 1.97146 A16 2.02939 0.00030 0.00000 0.00055 0.00094 2.03033 A17 2.13416 -0.00047 0.00000 -0.00113 -0.00198 2.13218 A18 2.11958 0.00018 0.00000 0.00071 0.00110 2.12067 A19 2.13782 -0.00071 0.00000 -0.01020 -0.01240 2.12542 A20 2.02810 0.00011 0.00000 0.00342 0.00448 2.03258 A21 2.11721 0.00060 0.00000 0.00691 0.00797 2.12518 A22 2.10566 0.00021 0.00000 -0.00095 -0.00159 2.10407 A23 2.12891 -0.00011 0.00000 0.00124 0.00155 2.13046 A24 2.04841 -0.00009 0.00000 -0.00017 0.00014 2.04855 A25 2.10216 0.00028 0.00000 0.00273 0.00284 2.10501 A26 2.13103 -0.00013 0.00000 -0.00052 -0.00060 2.13043 A27 2.04999 -0.00015 0.00000 -0.00221 -0.00229 2.04770 A28 2.36310 0.00447 0.00000 -0.00352 -0.00352 2.35958 A29 2.43690 -0.00038 0.00000 0.00910 0.00910 2.44600 D1 -3.08012 -0.00095 0.00000 -0.00392 -0.00389 -3.08401 D2 0.05491 -0.00093 0.00000 -0.02041 -0.02044 0.03447 D3 0.03620 -0.00063 0.00000 0.00201 0.00204 0.03824 D4 -3.11195 -0.00061 0.00000 -0.01448 -0.01452 -3.12647 D5 -0.07366 -0.00046 0.00000 -0.13543 -0.13565 -0.20931 D6 3.03542 0.00021 0.00000 -0.13313 -0.13339 2.90203 D7 1.08575 -0.00025 0.00000 0.00598 0.00511 1.09086 D8 3.07436 -0.00049 0.00000 -0.11934 -0.11971 2.95465 D9 -0.09974 0.00018 0.00000 -0.11704 -0.11745 -0.21719 D10 -2.04941 -0.00028 0.00000 0.02207 0.02105 -2.02836 D11 0.06468 -0.00023 0.00000 0.07580 0.07529 0.13997 D12 -3.08882 0.00009 0.00000 0.08809 0.08715 -3.00168 D13 -3.08308 -0.00021 0.00000 0.06036 0.05997 -3.02311 D14 0.04660 0.00011 0.00000 0.07264 0.07182 0.11842 D15 -0.02609 0.00024 0.00000 -0.00797 -0.00710 -0.03318 D16 3.11190 0.00056 0.00000 0.00445 0.00532 3.11722 D17 -3.13354 -0.00055 0.00000 -0.01143 -0.01039 3.13925 D18 0.00444 -0.00023 0.00000 0.00099 0.00203 0.00647 D19 -0.69595 0.00001 0.00000 -0.09244 -0.09434 -0.79029 D20 2.44204 0.00033 0.00000 -0.08002 -0.08193 2.36011 D21 0.09271 -0.00050 0.00000 0.09056 0.09137 0.18408 D22 -3.03865 -0.00075 0.00000 0.07577 0.07699 -2.96167 D23 -3.08135 0.00027 0.00000 0.09425 0.09484 -2.98651 D24 0.07047 0.00003 0.00000 0.07947 0.08046 0.15093 D25 0.93448 0.00005 0.00000 0.12298 0.11962 1.05410 D26 -2.19688 -0.00019 0.00000 0.10819 0.10523 -2.09165 D27 1.37834 -0.00013 0.00000 0.02918 0.02577 1.40411 D28 -2.67437 0.00112 0.00000 -0.04427 -0.04195 -2.71631 D29 -0.25647 -0.00092 0.00000 -0.09919 -0.09810 -0.35457 D30 0.02231 -0.00025 0.00000 0.00672 0.00660 0.02891 D31 -3.12014 -0.00030 0.00000 -0.00407 -0.00390 -3.12404 D32 -3.13180 0.00008 0.00000 0.01963 0.01906 -3.11274 D33 0.00893 0.00003 0.00000 0.00885 0.00856 0.01749 D34 -0.02588 0.00049 0.00000 -0.01127 -0.01137 -0.03725 D35 3.13790 -0.00002 0.00000 -0.01751 -0.01736 3.12054 D36 3.10497 0.00074 0.00000 0.00423 0.00375 3.10872 D37 -0.01444 0.00023 0.00000 -0.00201 -0.00224 -0.01668 D38 -0.03474 -0.00007 0.00000 -0.04013 -0.03979 -0.07454 D39 3.10767 -0.00003 0.00000 -0.02984 -0.02978 3.07789 D40 3.08566 0.00042 0.00000 -0.03415 -0.03406 3.05160 D41 -0.05511 0.00046 0.00000 -0.02386 -0.02404 -0.07915 D42 -0.78992 -0.00019 0.00000 -0.08318 -0.08318 -0.87310 Item Value Threshold Converged? Maximum Force 0.004465 0.000450 NO RMS Force 0.000940 0.000300 NO Maximum Displacement 0.348052 0.001800 NO RMS Displacement 0.115746 0.001200 NO Predicted change in Energy=-3.598471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609579 0.326278 -2.655201 2 6 0 -0.491613 0.700053 -2.013134 3 6 0 0.458903 1.715454 -2.537934 4 6 0 0.418713 2.183562 -3.797142 5 1 0 -0.799423 -0.709667 -0.367236 6 6 0 -0.167249 0.114520 -0.698783 7 6 0 1.462443 2.247467 -1.601982 8 6 0 1.664579 1.696129 -0.390268 9 6 0 0.852769 0.567740 0.056564 10 1 0 2.036133 3.108918 -1.943231 11 1 0 2.418721 2.073781 0.297994 12 1 0 1.100672 0.124032 1.018898 13 16 0 -6.124293 1.676567 0.355195 14 8 0 -5.344167 1.635366 -0.815331 15 8 0 -6.124936 0.982511 1.580140 16 1 0 -2.322669 -0.374419 -2.244387 17 1 0 -1.899424 0.704302 -3.623681 18 1 0 -0.285409 1.841985 -4.540364 19 1 0 1.094644 2.936539 -4.172344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342314 0.000000 3 C 2.494430 1.486585 0.000000 4 C 2.977835 2.492424 1.344003 0.000000 5 H 2.639000 2.188844 3.489488 4.649611 0.000000 6 C 2.439822 1.474985 2.517446 3.771487 1.090345 7 C 3.773269 2.526236 1.471781 2.431498 3.922407 8 C 4.210288 2.876634 2.463027 3.660131 3.443790 9 C 3.670849 2.471542 2.864227 4.201230 2.130988 10 H 4.641251 3.492423 2.187024 2.628558 5.010562 11 H 5.291724 3.962132 3.465801 4.558752 4.306572 12 H 4.570052 3.472807 3.949120 5.282137 2.495352 13 S 5.591816 6.187863 7.190979 7.765943 5.879648 14 O 4.364170 5.084961 6.053875 6.511721 5.133680 15 O 6.225528 6.687730 7.800171 8.554357 5.917501 16 H 1.080852 2.135588 3.491544 4.058263 2.440567 17 H 1.079289 2.139114 2.786212 2.755369 3.716684 18 H 2.757650 2.780903 2.140032 1.079279 4.918347 19 H 4.053147 3.490023 2.136939 1.079181 5.600102 6 7 8 9 10 6 C 0.000000 7 C 2.832159 0.000000 8 C 2.439726 1.346508 0.000000 9 C 1.347736 2.438024 1.460122 0.000000 10 H 3.920454 1.089803 2.132069 3.443416 0.000000 11 H 3.394040 2.134138 1.088603 2.186013 2.498194 12 H 2.134980 3.392472 2.185229 1.088310 4.307997 13 S 6.247979 7.855891 7.824488 7.070932 8.598078 14 O 5.396948 6.879202 7.021887 6.348390 7.610016 15 O 6.437463 8.324321 8.066492 7.154138 9.139956 16 H 2.696997 4.649091 4.860358 4.033044 5.587799 17 H 3.450116 4.215539 4.913328 4.597544 4.908635 18 H 4.213768 3.442890 4.587704 4.904171 3.706721 19 H 4.649923 2.686420 4.020888 4.853181 2.425915 11 12 13 14 15 11 H 0.000000 12 H 2.461397 0.000000 13 S 8.552435 7.419635 0.000000 14 O 7.854562 6.869097 1.407276 0.000000 15 O 8.707976 7.298040 1.407908 2.602710 0.000000 16 H 5.910852 4.755707 5.041499 3.900114 5.561069 17 H 5.991776 5.557951 5.884409 4.540921 6.709106 18 H 5.547591 5.981470 7.621445 6.285666 8.502902 19 H 4.741461 5.904169 8.613895 7.377050 9.435657 16 17 18 19 16 H 0.000000 17 H 1.801451 0.000000 18 H 3.786078 2.177080 0.000000 19 H 5.133954 3.774699 1.799453 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 0.856240 1.259881 -1.262033 2 6 0 1.719446 0.391518 -0.711915 3 6 0 2.795673 0.787799 0.233934 4 6 0 3.156956 2.064374 0.448815 5 1 0 0.897984 -1.324577 -1.794160 6 6 0 1.609606 -1.047624 -1.015865 7 6 0 3.459403 -0.286919 0.989304 8 6 0 3.266040 -1.586004 0.692536 9 6 0 2.344968 -1.975197 -0.371472 10 1 0 4.118877 0.024569 1.799082 11 1 0 3.769360 -2.384016 1.235584 12 1 0 2.274297 -3.035107 -0.608147 13 16 0 -4.363004 0.126060 0.393970 14 8 0 -3.255283 0.964982 0.171281 15 8 0 -4.754315 -1.151039 -0.051110 16 1 0 0.044016 0.958849 -1.908496 17 1 0 0.888435 2.325392 -1.093176 18 1 0 2.718700 2.905207 -0.066718 19 1 0 3.923188 2.354200 1.151326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5584862 0.2652751 0.2441741 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 297.4963027207 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.008078 0.003352 0.004253 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122422902741E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9996 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 0.000276742 0.000688915 -0.000954744 2 6 0.001784711 -0.000199271 0.002366580 3 6 -0.002952155 0.003300831 -0.002684493 4 6 -0.000949162 -0.002055610 -0.000220016 5 1 0.000193530 0.000091664 -0.000104087 6 6 0.001299787 -0.000168874 0.000650453 7 6 0.001301945 -0.000936667 0.001754659 8 6 -0.000575887 -0.000376656 0.000933593 9 6 -0.000460267 0.000447074 -0.000876859 10 1 0.000579804 -0.000617546 -0.000108729 11 1 -0.000110752 -0.000224304 -0.000018991 12 1 -0.000222342 0.000224060 0.000030595 13 16 0.001968024 -0.001637703 0.000579682 14 8 -0.000633378 0.000956523 -0.001655328 15 8 -0.001407401 0.000565254 0.001024391 16 1 0.000488824 -0.000496400 -0.000700514 17 1 -0.000525315 0.000701492 0.000089159 18 1 -0.000067209 -0.000191778 -0.000035476 19 1 0.000010499 -0.000071002 -0.000069876 ------------------------------------------------------------------- Cartesian Forces: Max 0.003300831 RMS 0.001105407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004582188 RMS 0.000885486 Search for a saddle point. Step number 95 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 94 95 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00536 -0.00085 0.00312 0.00678 0.00984 Eigenvalues --- 0.01226 0.01625 0.01737 0.02004 0.02301 Eigenvalues --- 0.02411 0.02806 0.03016 0.03529 0.03617 Eigenvalues --- 0.05580 0.06850 0.08105 0.08655 0.09421 Eigenvalues --- 0.10147 0.10643 0.10692 0.10920 0.11010 Eigenvalues --- 0.11234 0.11431 0.11606 0.15132 0.15527 Eigenvalues --- 0.18412 0.25078 0.26177 0.26437 0.26560 Eigenvalues --- 0.27159 0.27483 0.27656 0.28006 0.28106 Eigenvalues --- 0.40453 0.41759 0.42840 0.45045 0.53554 Eigenvalues --- 0.58978 0.62986 0.66066 0.69214 0.72729 Eigenvalues --- 1.55555 Eigenvectors required to have negative eigenvalues: D26 D25 D42 A9 D28 1 0.43137 0.40221 0.38402 0.33062 0.27724 A11 R8 D10 D7 D20 1 -0.23752 -0.18988 -0.18610 -0.18547 -0.17182 RFO step: Lambda0=3.617488454D-06 Lambda=-8.56658828D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.664 Iteration 1 RMS(Cart)= 0.10814977 RMS(Int)= 0.00823148 Iteration 2 RMS(Cart)= 0.01443801 RMS(Int)= 0.00074696 Iteration 3 RMS(Cart)= 0.00004062 RMS(Int)= 0.00074662 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53661 0.00030 0.00000 0.00119 0.00119 2.53780 R2 2.04252 -0.00027 0.00000 0.00058 0.00058 2.04309 R3 2.03956 0.00031 0.00000 0.00022 0.00022 2.03978 R4 2.80924 -0.00164 0.00000 0.00253 0.00190 2.81114 R5 2.78732 0.00003 0.00000 -0.00037 -0.00046 2.78685 R6 2.53980 -0.00047 0.00000 -0.00065 -0.00065 2.53915 R7 2.78126 0.00211 0.00000 0.00508 0.00462 2.78588 R8 11.44017 0.00006 0.00000 0.27185 0.27185 11.71201 R9 2.03954 0.00013 0.00000 0.00114 0.00114 2.04068 R10 2.03936 -0.00002 0.00000 0.00016 0.00016 2.03952 R11 2.06045 -0.00021 0.00000 -0.00110 -0.00110 2.05935 R12 2.54685 -0.00126 0.00000 -0.00323 -0.00274 2.54412 R13 2.54453 0.00057 0.00000 0.00140 0.00154 2.54607 R14 2.05943 -0.00015 0.00000 -0.00119 -0.00119 2.05824 R15 2.75923 -0.00087 0.00000 -0.00257 -0.00197 2.75726 R16 2.05716 -0.00017 0.00000 -0.00072 -0.00072 2.05644 R17 2.05661 -0.00011 0.00000 0.00019 0.00019 2.05680 R18 2.65937 0.00099 0.00000 0.00144 0.00144 2.66081 R19 2.66056 0.00061 0.00000 0.00354 0.00354 2.66410 A1 2.15100 0.00032 0.00000 0.00147 0.00147 2.15246 A2 2.15959 -0.00012 0.00000 0.00315 0.00314 2.16273 A3 1.97246 -0.00020 0.00000 -0.00473 -0.00474 1.96772 A4 2.15780 -0.00308 0.00000 -0.00491 -0.00398 2.15382 A5 2.09307 0.00185 0.00000 0.00140 0.00234 2.09541 A6 2.03210 0.00124 0.00000 0.00344 0.00156 2.03367 A7 2.15260 -0.00154 0.00000 -0.02158 -0.02346 2.12914 A8 2.04697 -0.00122 0.00000 -0.01545 -0.01466 2.03231 A9 0.76354 0.00052 0.00000 0.04693 0.04973 0.81327 A10 2.08323 0.00278 0.00000 0.03775 0.03850 2.12173 A11 1.81578 -0.00116 0.00000 0.03623 0.03904 1.85482 A12 2.06853 -0.00051 0.00000 -0.09195 -0.09413 1.97440 A13 2.15851 -0.00021 0.00000 -0.00181 -0.00183 2.15668 A14 2.15319 0.00017 0.00000 0.00100 0.00098 2.15417 A15 1.97146 0.00004 0.00000 0.00089 0.00087 1.97233 A16 2.03033 0.00008 0.00000 0.00112 0.00143 2.03176 A17 2.13218 -0.00015 0.00000 -0.00405 -0.00466 2.12752 A18 2.12067 0.00006 0.00000 0.00293 0.00323 2.12390 A19 2.12542 -0.00006 0.00000 0.00170 0.00040 2.12582 A20 2.03258 0.00023 0.00000 0.00159 0.00222 2.03480 A21 2.12518 -0.00016 0.00000 -0.00326 -0.00262 2.12256 A22 2.10407 0.00010 0.00000 0.00019 -0.00007 2.10400 A23 2.13046 0.00013 0.00000 0.00171 0.00183 2.13229 A24 2.04855 -0.00022 0.00000 -0.00200 -0.00188 2.04666 A25 2.10501 0.00017 0.00000 -0.00070 -0.00062 2.10438 A26 2.13043 -0.00010 0.00000 -0.00015 -0.00021 2.13022 A27 2.04770 -0.00007 0.00000 0.00094 0.00088 2.04858 A28 2.35958 0.00458 0.00000 0.00172 0.00172 2.36130 A29 2.44600 -0.00037 0.00000 0.01331 0.01331 2.45931 D1 -3.08401 -0.00092 0.00000 0.00305 0.00304 -3.08097 D2 0.03447 -0.00065 0.00000 -0.00075 -0.00074 0.03373 D3 0.03824 -0.00083 0.00000 -0.00457 -0.00458 0.03366 D4 -3.12647 -0.00057 0.00000 -0.00837 -0.00836 -3.13483 D5 -0.20931 -0.00042 0.00000 -0.11785 -0.11698 -0.32630 D6 2.90203 0.00056 0.00000 -0.08952 -0.08941 2.81262 D7 1.09086 0.00001 0.00000 0.01827 0.01720 1.10806 D8 2.95465 -0.00069 0.00000 -0.11415 -0.11334 2.84131 D9 -0.21719 0.00029 0.00000 -0.08582 -0.08577 -0.30296 D10 -2.02836 -0.00025 0.00000 0.02197 0.02085 -2.00752 D11 0.13997 -0.00008 0.00000 0.07230 0.07232 0.21229 D12 -3.00168 0.00011 0.00000 0.07624 0.07615 -2.92552 D13 -3.02311 0.00011 0.00000 0.06866 0.06872 -2.95439 D14 0.11842 0.00030 0.00000 0.07260 0.07255 0.19098 D15 -0.03318 0.00037 0.00000 0.01149 0.01154 -0.02164 D16 3.11722 0.00047 0.00000 0.00021 0.00027 3.11749 D17 3.13925 -0.00056 0.00000 -0.01650 -0.01649 3.12276 D18 0.00647 -0.00046 0.00000 -0.02778 -0.02777 -0.02130 D19 -0.79029 0.00002 0.00000 -0.07908 -0.07915 -0.86944 D20 2.36011 0.00012 0.00000 -0.09036 -0.09042 2.26969 D21 0.18408 -0.00063 0.00000 0.05320 0.05314 0.23721 D22 -2.96167 -0.00066 0.00000 0.05925 0.05931 -2.90236 D23 -2.98651 0.00024 0.00000 0.07932 0.07947 -2.90704 D24 0.15093 0.00021 0.00000 0.08538 0.08564 0.23657 D25 1.05410 -0.00048 0.00000 0.08340 0.08252 1.13662 D26 -2.09165 -0.00051 0.00000 0.08946 0.08869 -2.00296 D27 1.40411 0.00006 0.00000 -0.02044 -0.02296 1.38114 D28 -2.71631 -0.00120 0.00000 -0.11119 -0.11024 -2.82655 D29 -0.35457 0.00120 0.00000 -0.10235 -0.10077 -0.45534 D30 0.02891 -0.00033 0.00000 -0.01941 -0.01922 0.00969 D31 -3.12404 -0.00024 0.00000 -0.00919 -0.00907 -3.13311 D32 -3.11274 -0.00013 0.00000 -0.01526 -0.01519 -3.12792 D33 0.01749 -0.00003 0.00000 -0.00504 -0.00504 0.01246 D34 -0.03725 0.00031 0.00000 -0.00077 -0.00099 -0.03824 D35 3.12054 0.00016 0.00000 0.00672 0.00671 3.12725 D36 3.10872 0.00034 0.00000 -0.00716 -0.00748 3.10124 D37 -0.01668 0.00019 0.00000 0.00033 0.00022 -0.01646 D38 -0.07454 0.00015 0.00000 -0.01867 -0.01857 -0.09311 D39 3.07789 0.00005 0.00000 -0.02841 -0.02825 3.04964 D40 3.05160 0.00029 0.00000 -0.02578 -0.02587 3.02573 D41 -0.07915 0.00020 0.00000 -0.03552 -0.03555 -0.11471 D42 -0.87310 -0.00016 0.00000 -0.14079 -0.14079 -1.01389 Item Value Threshold Converged? Maximum Force 0.004582 0.000450 NO RMS Force 0.000885 0.000300 NO Maximum Displacement 0.363904 0.001800 NO RMS Displacement 0.115676 0.001200 NO Predicted change in Energy=-2.899176D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.566242 0.308875 -2.691101 2 6 0 -0.443287 0.672621 -2.050664 3 6 0 0.482615 1.722857 -2.553295 4 6 0 0.474891 2.124272 -3.835569 5 1 0 -0.660580 -0.840609 -0.483796 6 6 0 -0.090921 0.045355 -0.763328 7 6 0 1.410980 2.305966 -1.567665 8 6 0 1.614979 1.739138 -0.362522 9 6 0 0.878896 0.541341 0.027840 10 1 0 1.923255 3.220857 -1.862358 11 1 0 2.308565 2.157097 0.364440 12 1 0 1.146282 0.075978 0.974719 13 16 0 -6.195416 1.804808 0.502473 14 8 0 -5.423137 1.796370 -0.674850 15 8 0 -6.317506 0.962986 1.626712 16 1 0 -2.266059 -0.415535 -2.298176 17 1 0 -1.880605 0.722029 -3.637459 18 1 0 -0.178788 1.708030 -4.587626 19 1 0 1.120892 2.898682 -4.220000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342944 0.000000 3 C 2.493221 1.487591 0.000000 4 C 2.961704 2.477141 1.343660 0.000000 5 H 2.648346 2.189099 3.487274 4.616730 0.000000 6 C 2.441787 1.474740 2.519313 3.752426 1.089762 7 C 3.756904 2.517818 1.474226 2.460216 3.920085 8 C 4.193817 2.867706 2.466171 3.675620 3.442088 9 C 3.664066 2.466896 2.866230 4.194618 2.131089 10 H 4.619853 3.482742 2.190170 2.682130 5.007210 11 H 5.269382 3.950833 3.469270 4.582959 4.303669 12 H 4.566209 3.469243 3.949625 5.271161 2.496427 13 S 5.819450 6.394322 7.344423 7.963270 6.213322 14 O 4.599299 5.287210 6.197731 6.699582 5.447211 15 O 6.453362 6.936415 8.018198 8.793279 6.301429 16 H 1.081159 2.137252 3.491850 4.040668 2.459721 17 H 1.079404 2.141552 2.786015 2.748435 3.725036 18 H 2.734862 2.752855 2.139201 1.079881 4.854803 19 H 4.033029 3.479659 2.137258 1.079267 5.578097 6 7 8 9 10 6 C 0.000000 7 C 2.830729 0.000000 8 C 2.437138 1.347323 0.000000 9 C 1.346289 2.437755 1.459081 0.000000 10 H 3.917728 1.089172 2.130736 3.441416 0.000000 11 H 3.389520 2.135615 1.088221 2.183557 2.497735 12 H 2.133639 3.392142 2.184946 1.088411 4.306153 13 S 6.477870 7.898981 7.858423 7.201911 8.573824 14 O 5.613057 6.911003 7.045276 6.464092 7.576861 15 O 6.732362 8.469778 8.214851 7.383927 9.229395 16 H 2.701741 4.632584 4.842709 4.026997 5.564498 17 H 3.452751 4.198504 4.896819 4.591504 4.885129 18 H 4.171027 3.464831 4.590215 4.876719 3.759564 19 H 4.643119 2.733193 4.058177 4.864130 2.511186 11 12 13 14 15 11 H 0.000000 12 H 2.460568 0.000000 13 S 8.512395 7.557275 0.000000 14 O 7.809576 6.988426 1.408040 0.000000 15 O 8.799337 7.544535 1.409781 2.606072 0.000000 16 H 5.885163 4.753683 5.311630 4.182685 5.806831 17 H 5.968565 5.554423 6.076928 4.741392 6.888806 18 H 5.559816 5.946351 7.881516 6.543762 8.766810 19 H 4.793496 5.912140 8.776485 7.523796 9.657159 16 17 18 19 16 H 0.000000 17 H 1.798973 0.000000 18 H 3.756037 2.184307 0.000000 19 H 5.113598 3.753154 1.800547 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 0.983574 1.286092 -1.290063 2 6 0 1.829547 0.401846 -0.736946 3 6 0 2.860804 0.773643 0.268640 4 6 0 3.273047 2.042297 0.429867 5 1 0 1.120105 -1.274202 -1.953381 6 6 0 1.742832 -1.026364 -1.094097 7 6 0 3.407466 -0.325157 1.085428 8 6 0 3.207296 -1.617691 0.762060 9 6 0 2.393457 -1.975262 -0.394974 10 1 0 3.980783 -0.039172 1.966233 11 1 0 3.618955 -2.433332 1.353238 12 1 0 2.337457 -3.029176 -0.660993 13 16 0 -4.451775 0.108194 0.423278 14 8 0 -3.334441 0.948799 0.257364 15 8 0 -4.930866 -1.057849 -0.207831 16 1 0 0.199266 1.006498 -1.979696 17 1 0 0.995479 2.344498 -1.078527 18 1 0 2.907322 2.868676 -0.161306 19 1 0 4.003342 2.341067 1.166225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5227304 0.2530272 0.2353313 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 295.9813744943 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.007811 0.004313 0.003653 Ang= -1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122147616702E-01 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9996 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 0.000280318 0.000775328 0.000103294 2 6 -0.000293314 -0.001383941 0.001626998 3 6 -0.002537590 0.000000729 -0.001631002 4 6 0.001121945 0.001031255 0.001963699 5 1 -0.000152726 0.000128751 0.000077324 6 6 0.000028582 -0.000329777 -0.000224361 7 6 -0.000127814 0.000200734 -0.000585079 8 6 -0.001323373 0.001010238 -0.000187336 9 6 0.000878685 -0.000651036 0.000153417 10 1 0.000735236 -0.000676851 -0.000868517 11 1 0.000365990 -0.000111508 -0.000255343 12 1 -0.000219115 0.000294987 0.000162870 13 16 0.001810456 -0.002972798 0.001093823 14 8 -0.000889351 0.001144005 -0.000603142 15 8 -0.001000289 0.001747639 -0.000538547 16 1 0.000947160 -0.000575669 -0.000674716 17 1 -0.000190457 0.000819732 0.000209700 18 1 0.000274225 -0.000118797 0.000118202 19 1 0.000291432 -0.000333018 0.000058716 ------------------------------------------------------------------- Cartesian Forces: Max 0.002972798 RMS 0.000938762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004143499 RMS 0.000753854 Search for a saddle point. Step number 96 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 95 96 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00598 -0.00050 0.00307 0.00671 0.00987 Eigenvalues --- 0.01225 0.01594 0.01732 0.01999 0.02299 Eigenvalues --- 0.02433 0.02809 0.03000 0.03532 0.03636 Eigenvalues --- 0.05542 0.06868 0.07758 0.08651 0.09424 Eigenvalues --- 0.10184 0.10658 0.10686 0.10911 0.11018 Eigenvalues --- 0.11214 0.11406 0.11588 0.15132 0.15424 Eigenvalues --- 0.18416 0.25069 0.26180 0.26433 0.26559 Eigenvalues --- 0.27156 0.27471 0.27650 0.27999 0.28106 Eigenvalues --- 0.40408 0.41747 0.42836 0.44931 0.53543 Eigenvalues --- 0.58946 0.62965 0.66047 0.69218 0.72726 Eigenvalues --- 1.55594 Eigenvectors required to have negative eigenvalues: D42 D26 D25 A9 D28 1 -0.40798 -0.40587 -0.37409 -0.32983 -0.28800 R8 A11 D10 D7 D20 1 0.26632 0.23891 0.18459 0.18386 0.16751 RFO step: Lambda0=2.973598282D-05 Lambda=-4.99122426D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.680 Iteration 1 RMS(Cart)= 0.13361433 RMS(Int)= 0.00712638 Iteration 2 RMS(Cart)= 0.01220754 RMS(Int)= 0.00122344 Iteration 3 RMS(Cart)= 0.00002309 RMS(Int)= 0.00122339 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00122339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53780 -0.00097 0.00000 -0.00471 -0.00471 2.53309 R2 2.04309 -0.00047 0.00000 -0.00178 -0.00178 2.04132 R3 2.03978 0.00019 0.00000 -0.00008 -0.00008 2.03970 R4 2.81114 -0.00004 0.00000 -0.00003 -0.00109 2.81005 R5 2.78685 0.00009 0.00000 0.00108 0.00114 2.78799 R6 2.53915 -0.00188 0.00000 -0.00351 -0.00351 2.53564 R7 2.78588 -0.00143 0.00000 -0.00104 -0.00176 2.78412 R8 11.71201 0.00006 0.00000 0.25793 0.25793 11.96994 R9 2.04068 -0.00020 0.00000 -0.00129 -0.00129 2.03939 R10 2.03952 -0.00009 0.00000 -0.00028 -0.00028 2.03924 R11 2.05935 -0.00001 0.00000 -0.00076 -0.00076 2.05859 R12 2.54412 0.00059 0.00000 0.00166 0.00255 2.54667 R13 2.54607 -0.00053 0.00000 -0.00083 -0.00074 2.54533 R14 2.05824 0.00001 0.00000 -0.00065 -0.00065 2.05759 R15 2.75726 0.00050 0.00000 0.00316 0.00402 2.76129 R16 2.05644 0.00002 0.00000 0.00017 0.00017 2.05661 R17 2.05680 -0.00004 0.00000 -0.00041 -0.00041 2.05639 R18 2.66081 0.00001 0.00000 -0.00330 -0.00330 2.65751 R19 2.66410 -0.00139 0.00000 -0.00817 -0.00817 2.65593 A1 2.15246 0.00013 0.00000 -0.00088 -0.00088 2.15158 A2 2.16273 -0.00039 0.00000 -0.00681 -0.00681 2.15592 A3 1.96772 0.00027 0.00000 0.00782 0.00782 1.97553 A4 2.15382 -0.00172 0.00000 -0.00162 -0.00016 2.15366 A5 2.09541 0.00163 0.00000 0.01144 0.01296 2.10837 A6 2.03367 0.00009 0.00000 -0.01007 -0.01310 2.02056 A7 2.12914 0.00169 0.00000 0.02606 0.02391 2.15305 A8 2.03231 0.00050 0.00000 -0.00323 -0.00201 2.03030 A9 0.81327 0.00006 0.00000 0.07267 0.07436 0.88763 A10 2.12173 -0.00219 0.00000 -0.02283 -0.02190 2.09983 A11 1.85482 0.00110 0.00000 0.05597 0.05549 1.91030 A12 1.97440 0.00065 0.00000 -0.10258 -0.10597 1.86843 A13 2.15668 0.00003 0.00000 -0.00012 -0.00014 2.15655 A14 2.15417 -0.00015 0.00000 -0.00088 -0.00090 2.15327 A15 1.97233 0.00012 0.00000 0.00102 0.00100 1.97333 A16 2.03176 0.00024 0.00000 0.00147 0.00177 2.03353 A17 2.12752 -0.00053 0.00000 -0.00499 -0.00560 2.12192 A18 2.12390 0.00029 0.00000 0.00350 0.00381 2.12771 A19 2.12582 -0.00009 0.00000 -0.00846 -0.01060 2.11522 A20 2.03480 -0.00041 0.00000 -0.00005 0.00097 2.03578 A21 2.12256 0.00049 0.00000 0.00853 0.00958 2.13213 A22 2.10400 0.00027 0.00000 -0.00025 -0.00087 2.10312 A23 2.13229 -0.00031 0.00000 -0.00044 -0.00013 2.13216 A24 2.04666 0.00005 0.00000 0.00080 0.00110 2.04777 A25 2.10438 -0.00019 0.00000 -0.00054 -0.00033 2.10405 A26 2.13022 0.00017 0.00000 0.00147 0.00136 2.13158 A27 2.04858 0.00001 0.00000 -0.00094 -0.00105 2.04753 A28 2.36130 0.00414 0.00000 0.01966 0.01966 2.38096 A29 2.45931 -0.00036 0.00000 0.02267 0.02267 2.48198 D1 -3.08097 -0.00109 0.00000 -0.01539 -0.01536 -3.09633 D2 0.03373 -0.00097 0.00000 -0.02704 -0.02706 0.00667 D3 0.03366 -0.00072 0.00000 -0.00830 -0.00828 0.02538 D4 -3.13483 -0.00061 0.00000 -0.01995 -0.01998 3.12837 D5 -0.32630 -0.00024 0.00000 -0.11860 -0.11864 -0.44494 D6 2.81262 0.00028 0.00000 -0.11869 -0.11862 2.69400 D7 1.10806 -0.00023 0.00000 -0.00245 -0.00399 1.10408 D8 2.84131 -0.00037 0.00000 -0.10763 -0.10784 2.73347 D9 -0.30296 0.00015 0.00000 -0.10772 -0.10782 -0.41078 D10 -2.00752 -0.00037 0.00000 0.00851 0.00681 -2.00070 D11 0.21229 -0.00025 0.00000 0.07578 0.07527 0.28756 D12 -2.92552 -0.00008 0.00000 0.08113 0.08008 -2.84544 D13 -2.95439 -0.00017 0.00000 0.06501 0.06458 -2.88981 D14 0.19098 0.00000 0.00000 0.07036 0.06939 0.26037 D15 -0.02164 0.00019 0.00000 0.00158 0.00269 -0.01895 D16 3.11749 0.00056 0.00000 0.01384 0.01495 3.13244 D17 3.12276 -0.00036 0.00000 0.00164 0.00264 3.12540 D18 -0.02130 0.00001 0.00000 0.01390 0.01489 -0.00640 D19 -0.86944 -0.00024 0.00000 -0.11290 -0.11501 -0.98445 D20 2.26969 0.00014 0.00000 -0.10064 -0.10275 2.16694 D21 0.23721 -0.00044 0.00000 0.07930 0.07984 0.31706 D22 -2.90236 -0.00073 0.00000 0.06604 0.06709 -2.83527 D23 -2.90704 0.00008 0.00000 0.07929 0.07994 -2.82710 D24 0.23657 -0.00021 0.00000 0.06603 0.06719 0.30376 D25 1.13662 -0.00011 0.00000 0.13035 0.12647 1.26308 D26 -2.00296 -0.00039 0.00000 0.11709 0.11371 -1.88925 D27 1.38114 -0.00038 0.00000 -0.00167 -0.00656 1.37458 D28 -2.82655 0.00095 0.00000 -0.03064 -0.02820 -2.85475 D29 -0.45534 -0.00052 0.00000 -0.09926 -0.09681 -0.55215 D30 0.00969 -0.00015 0.00000 0.00135 0.00134 0.01103 D31 -3.13311 -0.00022 0.00000 -0.00501 -0.00477 -3.13788 D32 -3.12792 0.00002 0.00000 0.00699 0.00642 -3.12150 D33 0.01246 -0.00005 0.00000 0.00063 0.00031 0.01276 D34 -0.03824 0.00043 0.00000 -0.00676 -0.00706 -0.04530 D35 3.12725 -0.00011 0.00000 -0.01286 -0.01273 3.11452 D36 3.10124 0.00073 0.00000 0.00715 0.00639 3.10763 D37 -0.01646 0.00019 0.00000 0.00106 0.00072 -0.01574 D38 -0.09311 -0.00010 0.00000 -0.03608 -0.03567 -0.12878 D39 3.04964 -0.00004 0.00000 -0.03001 -0.02985 3.01979 D40 3.02573 0.00040 0.00000 -0.03029 -0.03028 2.99545 D41 -0.11471 0.00047 0.00000 -0.02422 -0.02446 -0.13916 D42 -1.01389 -0.00011 0.00000 -0.10713 -0.10713 -1.12102 Item Value Threshold Converged? Maximum Force 0.004143 0.000450 NO RMS Force 0.000754 0.000300 NO Maximum Displacement 0.450091 0.001800 NO RMS Displacement 0.140749 0.001200 NO Predicted change in Energy=-1.848495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526224 0.240394 -2.712445 2 6 0 -0.396514 0.604100 -2.089318 3 6 0 0.481416 1.706532 -2.563761 4 6 0 0.538768 2.105316 -3.843652 5 1 0 -0.456336 -1.007320 -0.606772 6 6 0 0.023022 -0.057043 -0.838913 7 6 0 1.310331 2.367927 -1.540996 8 6 0 1.550147 1.782516 -0.351878 9 6 0 0.944021 0.494031 -0.023925 10 1 0 1.722510 3.341518 -1.801343 11 1 0 2.180097 2.245494 0.405246 12 1 0 1.262526 0.012718 0.898603 13 16 0 -6.295153 1.961629 0.628637 14 8 0 -5.516239 1.959427 -0.542240 15 8 0 -6.555684 1.065836 1.679824 16 1 0 -2.183556 -0.533565 -2.343969 17 1 0 -1.880531 0.701638 -3.621701 18 1 0 -0.033509 1.649259 -4.636861 19 1 0 1.169722 2.910714 -4.186764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340453 0.000000 3 C 2.490439 1.487014 0.000000 4 C 3.003624 2.491203 1.341805 0.000000 5 H 2.671200 2.190479 3.474792 4.599580 0.000000 6 C 2.449235 1.475342 2.509068 3.737680 1.089358 7 C 3.734265 2.514967 1.473293 2.442642 3.922523 8 C 4.173065 2.863013 2.457719 3.649599 3.445886 9 C 3.659860 2.464750 2.852180 4.165428 2.134190 10 H 4.582723 3.473708 2.189698 2.664670 5.008669 11 H 5.241873 3.944102 3.462802 4.557054 4.307640 12 H 4.568220 3.468403 3.932824 5.233716 2.502223 13 S 6.071916 6.635067 7.495223 8.168506 6.665784 14 O 4.856447 5.517422 6.334222 6.898095 5.865864 15 O 6.728213 7.235676 8.242529 9.050998 6.835827 16 H 1.080218 2.133694 3.488326 4.077228 2.495112 17 H 1.079364 2.135421 2.776301 2.805813 3.746821 18 H 2.813623 2.777428 2.136861 1.079199 4.845391 19 H 4.070915 3.488960 2.134938 1.079117 5.550802 6 7 8 9 10 6 C 0.000000 7 C 2.833825 0.000000 8 C 2.439937 1.346929 0.000000 9 C 1.347637 2.438683 1.461211 0.000000 10 H 3.919789 1.088830 2.135684 3.445786 0.000000 11 H 3.391545 2.135261 1.088312 2.186252 2.505930 12 H 2.135462 3.391304 2.186004 1.088194 4.310708 13 S 6.793238 7.919329 7.908364 7.415208 8.490690 14 O 5.902337 6.911327 7.071162 6.644621 7.476296 15 O 7.133321 8.599030 8.387248 7.712022 9.264219 16 H 2.713163 4.612013 4.824229 4.027442 5.528839 17 H 3.455868 4.157819 4.861028 4.578776 4.823337 18 H 4.164021 3.450619 4.570208 4.854822 3.739988 19 H 4.618507 2.704529 4.015458 4.818768 2.486242 11 12 13 14 15 11 H 0.000000 12 H 2.463864 0.000000 13 S 8.482944 7.809587 0.000000 14 O 7.759713 7.198428 1.406295 0.000000 15 O 8.906739 7.927406 1.405459 2.610847 0.000000 16 H 5.858568 4.763211 5.653991 4.535197 6.153413 17 H 5.923554 5.548565 6.256343 4.927827 7.077843 18 H 5.538808 5.916024 8.187260 6.849996 9.098333 19 H 4.748677 5.853884 8.933824 7.673954 9.874327 16 17 18 19 16 H 0.000000 17 H 1.802817 0.000000 18 H 3.826849 2.310850 0.000000 19 H 5.148147 3.808328 1.800451 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 1.117817 1.277009 -1.366635 2 6 0 1.954098 0.401730 -0.791016 3 6 0 2.902657 0.768102 0.293980 4 6 0 3.379227 2.010123 0.469209 5 1 0 1.447879 -1.264460 -2.119832 6 6 0 1.944627 -1.020996 -1.181393 7 6 0 3.309833 -0.319375 1.200729 8 6 0 3.149815 -1.611637 0.856242 9 6 0 2.512958 -1.968329 -0.409587 10 1 0 3.752284 -0.023228 2.150511 11 1 0 3.467492 -2.427246 1.502992 12 1 0 2.514183 -3.019672 -0.690376 13 16 0 -4.560855 0.092361 0.427091 14 8 0 -3.429783 0.918216 0.299404 15 8 0 -5.133191 -0.969074 -0.294784 16 1 0 0.401312 1.000544 -2.126280 17 1 0 1.079124 2.323904 -1.106752 18 1 0 3.127796 2.841504 -0.171306 19 1 0 4.061219 2.277972 1.261445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4855505 0.2392762 0.2256657 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 294.3703206222 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.001967 0.005989 0.001962 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121074366891E-01 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9996 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 -0.000094785 0.000168862 -0.001083367 2 6 0.002119069 -0.000024161 0.002069692 3 6 -0.002419580 0.002442349 -0.001616237 4 6 -0.000915955 -0.001206978 -0.000385332 5 1 -0.000042425 0.000210955 0.000065076 6 6 0.001086292 0.000080426 0.000595766 7 6 0.001084779 -0.001035550 0.001700570 8 6 -0.000759805 0.000417836 0.000474704 9 6 -0.000310589 -0.000287275 -0.000686247 10 1 0.000816419 -0.000521847 -0.000215378 11 1 0.000071793 -0.000207489 -0.000091680 12 1 -0.000257582 0.000188694 0.000072419 13 16 0.001277299 -0.000656177 -0.001010071 14 8 -0.000240021 0.001005547 -0.000924881 15 8 -0.001121805 -0.000398826 0.001893509 16 1 0.000250616 -0.000420834 -0.000629189 17 1 -0.000581368 0.000467883 0.000012596 18 1 0.000053275 -0.000334247 -0.000166966 19 1 -0.000015630 0.000110830 -0.000074985 ------------------------------------------------------------------- Cartesian Forces: Max 0.002442349 RMS 0.000915114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003222971 RMS 0.000687438 Search for a saddle point. Step number 97 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 96 97 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00659 -0.00018 0.00329 0.00664 0.00991 Eigenvalues --- 0.01225 0.01557 0.01737 0.01993 0.02298 Eigenvalues --- 0.02438 0.02809 0.02987 0.03553 0.03621 Eigenvalues --- 0.05484 0.06885 0.07350 0.08648 0.09387 Eigenvalues --- 0.10191 0.10666 0.10674 0.10874 0.11012 Eigenvalues --- 0.11211 0.11393 0.11585 0.15120 0.15269 Eigenvalues --- 0.18408 0.25034 0.26179 0.26426 0.26559 Eigenvalues --- 0.27140 0.27448 0.27640 0.27986 0.28105 Eigenvalues --- 0.40330 0.41736 0.42809 0.44721 0.53536 Eigenvalues --- 0.58957 0.62897 0.66016 0.69206 0.72719 Eigenvalues --- 1.55666 Eigenvectors required to have negative eigenvalues: D26 D42 D25 A9 D28 1 0.40757 0.39611 0.37374 0.34875 0.27235 R8 A11 D20 D7 D10 1 -0.25307 -0.23896 -0.18768 -0.17074 -0.17058 RFO step: Lambda0=3.728742210D-06 Lambda=-3.77438120D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.11363582 RMS(Int)= 0.00912109 Iteration 2 RMS(Cart)= 0.01300569 RMS(Int)= 0.00073861 Iteration 3 RMS(Cart)= 0.00003814 RMS(Int)= 0.00073832 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00073832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53309 0.00109 0.00000 0.00078 0.00078 2.53387 R2 2.04132 -0.00007 0.00000 0.00016 0.00016 2.04148 R3 2.03970 0.00038 0.00000 -0.00013 -0.00013 2.03957 R4 2.81005 -0.00111 0.00000 0.00097 0.00030 2.81035 R5 2.78799 0.00014 0.00000 -0.00057 -0.00057 2.78742 R6 2.53564 0.00014 0.00000 0.00145 0.00145 2.53709 R7 2.78412 0.00152 0.00000 0.00037 -0.00011 2.78401 R8 11.96994 0.00006 0.00000 -0.27009 -0.27009 11.69986 R9 2.03939 0.00024 0.00000 0.00003 0.00003 2.03942 R10 2.03924 0.00010 0.00000 -0.00007 -0.00007 2.03917 R11 2.05859 -0.00015 0.00000 0.00066 0.00066 2.05925 R12 2.54667 -0.00100 0.00000 -0.00094 -0.00038 2.54628 R13 2.54533 0.00003 0.00000 -0.00036 -0.00029 2.54504 R14 2.05759 -0.00011 0.00000 0.00080 0.00080 2.05839 R15 2.76129 -0.00026 0.00000 -0.00235 -0.00178 2.75951 R16 2.05661 -0.00011 0.00000 0.00019 0.00019 2.05680 R17 2.05639 -0.00010 0.00000 0.00011 0.00011 2.05650 R18 2.65751 0.00065 0.00000 0.00080 0.00080 2.65831 R19 2.65593 0.00188 0.00000 -0.00012 -0.00012 2.65581 A1 2.15158 0.00026 0.00000 0.00025 0.00025 2.15184 A2 2.15592 0.00005 0.00000 0.00149 0.00149 2.15740 A3 1.97553 -0.00031 0.00000 -0.00175 -0.00175 1.97379 A4 2.15366 -0.00211 0.00000 -0.00183 -0.00091 2.15274 A5 2.10837 0.00125 0.00000 -0.00786 -0.00691 2.10146 A6 2.02056 0.00086 0.00000 0.00987 0.00799 2.02855 A7 2.15305 -0.00125 0.00000 0.00061 -0.00109 2.15196 A8 2.03030 -0.00084 0.00000 0.00483 0.00570 2.03600 A9 0.88763 0.00050 0.00000 -0.05910 -0.05734 0.83029 A10 2.09983 0.00209 0.00000 -0.00547 -0.00469 2.09514 A11 1.91030 -0.00085 0.00000 -0.04858 -0.04746 1.86284 A12 1.86843 -0.00018 0.00000 0.09591 0.09383 1.96226 A13 2.15655 -0.00015 0.00000 0.00053 0.00053 2.15707 A14 2.15327 0.00014 0.00000 -0.00001 -0.00001 2.15326 A15 1.97333 0.00001 0.00000 -0.00050 -0.00050 1.97283 A16 2.03353 0.00005 0.00000 -0.00175 -0.00154 2.03199 A17 2.12192 -0.00007 0.00000 0.00505 0.00461 2.12653 A18 2.12771 0.00002 0.00000 -0.00328 -0.00306 2.12465 A19 2.11522 0.00010 0.00000 0.00754 0.00619 2.12142 A20 2.03578 0.00009 0.00000 -0.00266 -0.00199 2.03379 A21 2.13213 -0.00020 0.00000 -0.00487 -0.00419 2.12794 A22 2.10312 0.00006 0.00000 0.00121 0.00086 2.10399 A23 2.13216 0.00007 0.00000 -0.00095 -0.00078 2.13138 A24 2.04777 -0.00012 0.00000 -0.00024 -0.00007 2.04769 A25 2.10405 0.00007 0.00000 0.00028 0.00044 2.10449 A26 2.13158 -0.00004 0.00000 -0.00051 -0.00059 2.13099 A27 2.04753 -0.00003 0.00000 0.00023 0.00015 2.04768 A28 2.38096 0.00322 0.00000 -0.00460 -0.00460 2.37636 A29 2.48198 -0.00034 0.00000 -0.01573 -0.01573 2.46625 D1 -3.09633 -0.00076 0.00000 0.00223 0.00224 -3.09409 D2 0.00667 -0.00052 0.00000 0.00839 0.00838 0.01505 D3 0.02538 -0.00064 0.00000 0.00175 0.00176 0.02714 D4 3.12837 -0.00040 0.00000 0.00791 0.00790 3.13627 D5 -0.44494 -0.00005 0.00000 0.10033 0.10044 -0.34450 D6 2.69400 0.00075 0.00000 0.08884 0.08887 2.78287 D7 1.10408 0.00009 0.00000 -0.01088 -0.01186 1.09221 D8 2.73347 -0.00029 0.00000 0.09481 0.09484 2.82830 D9 -0.41078 0.00051 0.00000 0.08332 0.08327 -0.32751 D10 -2.00070 -0.00015 0.00000 -0.01640 -0.01747 -2.01817 D11 0.28756 -0.00021 0.00000 -0.06133 -0.06161 0.22595 D12 -2.84544 -0.00002 0.00000 -0.06349 -0.06406 -2.90950 D13 -2.88981 -0.00006 0.00000 -0.05584 -0.05606 -2.94587 D14 0.26037 0.00013 0.00000 -0.05800 -0.05851 0.20186 D15 -0.01895 0.00017 0.00000 -0.00671 -0.00620 -0.02514 D16 3.13244 0.00029 0.00000 -0.00789 -0.00738 3.12506 D17 3.12540 -0.00066 0.00000 0.00520 0.00573 3.13113 D18 -0.00640 -0.00054 0.00000 0.00402 0.00455 -0.00185 D19 -0.98445 0.00001 0.00000 0.09110 0.09005 -0.89439 D20 2.16694 0.00013 0.00000 0.08992 0.08887 2.25581 D21 0.31706 -0.00078 0.00000 -0.05881 -0.05857 0.25849 D22 -2.83527 -0.00082 0.00000 -0.05734 -0.05683 -2.89211 D23 -2.82710 -0.00001 0.00000 -0.06992 -0.06973 -2.89683 D24 0.30376 -0.00005 0.00000 -0.06845 -0.06800 0.23576 D25 1.26308 -0.00031 0.00000 -0.08736 -0.08919 1.17389 D26 -1.88925 -0.00035 0.00000 -0.08588 -0.08746 -1.97671 D27 1.37458 0.00004 0.00000 0.03802 0.03505 1.40963 D28 -2.85475 -0.00097 0.00000 0.07612 0.07774 -2.77701 D29 -0.55215 0.00097 0.00000 0.10559 0.10696 -0.44520 D30 0.01103 -0.00019 0.00000 0.00481 0.00480 0.01583 D31 -3.13788 -0.00018 0.00000 0.00331 0.00344 -3.13445 D32 -3.12150 0.00001 0.00000 0.00252 0.00221 -3.11930 D33 0.01276 0.00002 0.00000 0.00102 0.00085 0.01361 D34 -0.04530 0.00035 0.00000 0.00412 0.00398 -0.04132 D35 3.11452 0.00012 0.00000 0.00287 0.00296 3.11747 D36 3.10763 0.00039 0.00000 0.00254 0.00214 3.10977 D37 -0.01574 0.00016 0.00000 0.00130 0.00111 -0.01463 D38 -0.12878 0.00011 0.00000 0.02459 0.02481 -0.10398 D39 3.01979 0.00010 0.00000 0.02602 0.02611 3.04590 D40 2.99545 0.00033 0.00000 0.02577 0.02578 3.02122 D41 -0.13916 0.00032 0.00000 0.02720 0.02708 -0.11209 D42 -1.12102 -0.00008 0.00000 0.13786 0.13786 -0.98316 Item Value Threshold Converged? Maximum Force 0.003223 0.000450 NO RMS Force 0.000687 0.000300 NO Maximum Displacement 0.419927 0.001800 NO RMS Displacement 0.117024 0.001200 NO Predicted change in Energy=-2.053845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.566560 0.284448 -2.684453 2 6 0 -0.440685 0.646870 -2.052805 3 6 0 0.469129 1.712681 -2.550779 4 6 0 0.477788 2.138932 -3.823859 5 1 0 -0.612323 -0.888539 -0.501393 6 6 0 -0.063698 0.012110 -0.775816 7 6 0 1.379476 2.318915 -1.563776 8 6 0 1.602366 1.745835 -0.365566 9 6 0 0.902112 0.521772 0.013509 10 1 0 1.867257 3.247399 -1.857811 11 1 0 2.289699 2.173886 0.361749 12 1 0 1.188063 0.053288 0.953215 13 16 0 -6.214531 1.829558 0.485871 14 8 0 -5.433281 1.795243 -0.683454 15 8 0 -6.333468 1.049265 1.648682 16 1 0 -2.248663 -0.459997 -2.300270 17 1 0 -1.894095 0.717381 -3.617280 18 1 0 -0.156850 1.729702 -4.594876 19 1 0 1.127079 2.922368 -4.183114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340867 0.000000 3 C 2.490330 1.487176 0.000000 4 C 2.986087 2.491280 1.342571 0.000000 5 H 2.655601 2.189479 3.483657 4.625225 0.000000 6 C 2.444516 1.475039 2.515222 3.755948 1.089709 7 C 3.751546 2.519498 1.473237 2.439962 3.922204 8 C 4.189867 2.868547 2.461805 3.657731 3.444304 9 C 3.664650 2.467470 2.860299 4.185768 2.132513 10 H 4.610154 3.482438 2.188682 2.650409 5.009409 11 H 5.264984 3.951816 3.465546 4.561092 4.306413 12 H 4.568809 3.470060 3.943149 5.260688 2.498863 13 S 5.834548 6.417236 7.342085 7.965966 6.304559 14 O 4.608473 5.302819 6.191297 6.702313 5.520639 15 O 6.487250 6.970496 8.021902 8.805071 6.411661 16 H 1.080305 2.134286 3.488506 4.063163 2.469253 17 H 1.079294 2.136575 2.777205 2.772960 3.732381 18 H 2.779524 2.777627 2.137866 1.079213 4.880496 19 H 4.057130 3.489125 2.135594 1.079081 5.577061 6 7 8 9 10 6 C 0.000000 7 C 2.832840 0.000000 8 C 2.439238 1.346777 0.000000 9 C 1.347434 2.438325 1.460269 0.000000 10 H 3.920000 1.089253 2.133462 3.444182 0.000000 11 H 3.392022 2.134757 1.088412 2.185441 2.501467 12 H 2.134983 3.391894 2.185302 1.088252 4.308772 13 S 6.536644 7.880955 7.863577 7.251209 8.533371 14 O 5.658667 6.889329 7.042998 6.499591 7.535630 15 O 6.801757 8.451118 8.217047 7.436777 9.185814 16 H 2.705719 4.629056 4.841405 4.030486 5.557099 17 H 3.452778 4.183067 4.884322 4.586901 4.862560 18 H 4.188558 3.448918 4.580629 4.880339 3.727189 19 H 4.636511 2.699777 4.022910 4.839951 2.461817 11 12 13 14 15 11 H 0.000000 12 H 2.461781 0.000000 13 S 8.512103 7.627053 0.000000 14 O 7.802579 7.039551 1.406716 0.000000 15 O 8.790903 7.618994 1.405394 2.608769 0.000000 16 H 5.883911 4.760221 5.360294 4.223978 5.878581 17 H 5.954680 5.552489 6.061267 4.721754 6.895544 18 H 5.545362 5.949829 7.906925 6.568428 8.808838 19 H 4.750547 5.883640 8.768860 7.520396 9.652882 16 17 18 19 16 H 0.000000 17 H 1.801792 0.000000 18 H 3.799432 2.235734 0.000000 19 H 5.136257 3.782807 1.800132 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 0.990337 1.270286 -1.314972 2 6 0 1.841114 0.396933 -0.756979 3 6 0 2.847691 0.778154 0.269259 4 6 0 3.267002 2.039597 0.457505 5 1 0 1.193352 -1.288719 -1.995043 6 6 0 1.787940 -1.032092 -1.118645 7 6 0 3.374639 -0.308022 1.113638 8 6 0 3.200820 -1.602744 0.786087 9 6 0 2.433578 -1.971655 -0.400349 10 1 0 3.917769 -0.008338 2.008999 11 1 0 3.604997 -2.412074 1.391288 12 1 0 2.402531 -3.026233 -0.667171 13 16 0 -4.463201 0.116534 0.408318 14 8 0 -3.341199 0.944887 0.224488 15 8 0 -4.945147 -1.077127 -0.155625 16 1 0 0.231306 0.985163 -2.028860 17 1 0 0.980388 2.324753 -1.085023 18 1 0 2.926648 2.876346 -0.133012 19 1 0 3.986274 2.319735 1.211552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5129533 0.2518219 0.2347388 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 295.8600397991 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.005007 -0.004824 -0.002708 Ang= 0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122777031441E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 0.9996 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 -0.000545132 0.000174159 -0.001206643 2 6 0.002349959 0.000145951 0.002151522 3 6 -0.002388848 0.002496790 -0.001008811 4 6 -0.000721005 -0.001344772 -0.000293685 5 1 0.000025538 0.000129078 0.000006313 6 6 0.001071381 -0.000047230 0.000356681 7 6 0.001029004 -0.000927627 0.001188712 8 6 -0.000658248 0.000254848 0.000508292 9 6 -0.000296470 -0.000097850 -0.000556213 10 1 0.000664242 -0.000521575 -0.000210978 11 1 0.000040052 -0.000169760 -0.000072641 12 1 -0.000217168 0.000177545 0.000071798 13 16 0.001640986 -0.000542908 -0.001264223 14 8 -0.000539539 0.000904348 -0.001024978 15 8 -0.001184806 -0.000438814 0.002242489 16 1 0.000257109 -0.000485794 -0.000595899 17 1 -0.000593532 0.000519478 -0.000028049 18 1 0.000033432 -0.000264573 -0.000175180 19 1 0.000033046 0.000038704 -0.000088509 ------------------------------------------------------------------- Cartesian Forces: Max 0.002496790 RMS 0.000924894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003547052 RMS 0.000696786 Search for a saddle point. Step number 98 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 95 96 97 98 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00830 0.00042 0.00210 0.00665 0.00995 Eigenvalues --- 0.01226 0.01587 0.01745 0.02002 0.02294 Eigenvalues --- 0.02462 0.02915 0.02994 0.03536 0.03703 Eigenvalues --- 0.05524 0.06837 0.07818 0.08654 0.09628 Eigenvalues --- 0.10353 0.10673 0.10755 0.10958 0.11164 Eigenvalues --- 0.11261 0.11429 0.11631 0.15130 0.15395 Eigenvalues --- 0.18419 0.24966 0.26177 0.26434 0.26559 Eigenvalues --- 0.27108 0.27460 0.27643 0.27985 0.28105 Eigenvalues --- 0.40386 0.41795 0.42859 0.44925 0.53661 Eigenvalues --- 0.59230 0.62953 0.66047 0.69201 0.72724 Eigenvalues --- 1.55639 Eigenvectors required to have negative eigenvalues: D42 D26 D25 A9 D28 1 -0.42911 -0.36594 -0.34863 -0.31464 -0.27983 R8 A11 D27 D7 D10 1 0.25399 0.21499 -0.19657 0.16663 0.16333 RFO step: Lambda0=1.423394374D-05 Lambda=-2.42433796D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10004173 RMS(Int)= 0.00256956 Iteration 2 RMS(Cart)= 0.00370333 RMS(Int)= 0.00041180 Iteration 3 RMS(Cart)= 0.00001086 RMS(Int)= 0.00041177 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53387 0.00155 0.00000 0.00189 0.00189 2.53576 R2 2.04148 -0.00004 0.00000 0.00085 0.00085 2.04233 R3 2.03957 0.00041 0.00000 -0.00008 -0.00008 2.03949 R4 2.81035 -0.00122 0.00000 0.00077 0.00040 2.81076 R5 2.78742 0.00005 0.00000 -0.00039 -0.00038 2.78704 R6 2.53709 0.00003 0.00000 0.00118 0.00118 2.53827 R7 2.78401 0.00121 0.00000 -0.00025 -0.00054 2.78347 R8 11.69986 0.00006 0.00000 -0.18327 -0.18327 11.51658 R9 2.03942 0.00021 0.00000 0.00039 0.00039 2.03981 R10 2.03917 0.00008 0.00000 0.00039 0.00039 2.03955 R11 2.05925 -0.00012 0.00000 0.00039 0.00039 2.05964 R12 2.54628 -0.00083 0.00000 -0.00060 -0.00027 2.54601 R13 2.54504 0.00013 0.00000 -0.00068 -0.00066 2.54438 R14 2.05839 -0.00009 0.00000 0.00063 0.00063 2.05902 R15 2.75951 -0.00029 0.00000 -0.00030 0.00002 2.75953 R16 2.05680 -0.00009 0.00000 0.00011 0.00011 2.05691 R17 2.05650 -0.00007 0.00000 -0.00018 -0.00018 2.05632 R18 2.65831 0.00054 0.00000 -0.00068 -0.00068 2.65763 R19 2.65581 0.00220 0.00000 0.00292 0.00292 2.65872 A1 2.15184 0.00024 0.00000 0.00020 0.00020 2.15203 A2 2.15740 0.00006 0.00000 0.00315 0.00314 2.16055 A3 1.97379 -0.00029 0.00000 -0.00324 -0.00325 1.97054 A4 2.15274 -0.00207 0.00000 -0.00099 -0.00052 2.15223 A5 2.10146 0.00133 0.00000 -0.00461 -0.00413 2.09734 A6 2.02855 0.00074 0.00000 0.00563 0.00467 2.03322 A7 2.15196 -0.00121 0.00000 -0.01178 -0.01218 2.13978 A8 2.03600 -0.00062 0.00000 0.00161 0.00232 2.03832 A9 0.83029 0.00041 0.00000 -0.06826 -0.06755 0.76274 A10 2.09514 0.00184 0.00000 0.01017 0.00985 2.10500 A11 1.86284 -0.00079 0.00000 0.00027 -0.00020 1.86264 A12 1.96226 -0.00011 0.00000 0.04941 0.04757 2.00983 A13 2.15707 -0.00010 0.00000 0.00055 0.00054 2.15762 A14 2.15326 0.00011 0.00000 -0.00045 -0.00045 2.15280 A15 1.97283 -0.00002 0.00000 -0.00012 -0.00012 1.97270 A16 2.03199 0.00006 0.00000 -0.00126 -0.00118 2.03081 A17 2.12653 -0.00009 0.00000 0.00248 0.00231 2.12884 A18 2.12465 0.00004 0.00000 -0.00123 -0.00115 2.12350 A19 2.12142 -0.00002 0.00000 0.00480 0.00403 2.12544 A20 2.03379 0.00012 0.00000 -0.00219 -0.00181 2.03198 A21 2.12794 -0.00010 0.00000 -0.00264 -0.00225 2.12569 A22 2.10399 0.00004 0.00000 0.00090 0.00073 2.10471 A23 2.13138 0.00005 0.00000 -0.00082 -0.00074 2.13064 A24 2.04769 -0.00009 0.00000 0.00003 0.00010 2.04780 A25 2.10449 0.00005 0.00000 -0.00069 -0.00053 2.10396 A26 2.13099 -0.00004 0.00000 0.00047 0.00039 2.13138 A27 2.04768 -0.00002 0.00000 0.00019 0.00010 2.04778 A28 2.37636 0.00355 0.00000 0.00172 0.00172 2.37808 A29 2.46625 -0.00036 0.00000 -0.00405 -0.00405 2.46219 D1 -3.09409 -0.00077 0.00000 -0.00958 -0.00959 -3.10367 D2 0.01505 -0.00054 0.00000 -0.00852 -0.00851 0.00654 D3 0.02714 -0.00067 0.00000 -0.00266 -0.00267 0.02448 D4 3.13627 -0.00043 0.00000 -0.00159 -0.00159 3.13469 D5 -0.34450 -0.00025 0.00000 0.05406 0.05404 -0.29046 D6 2.78287 0.00059 0.00000 0.05409 0.05409 2.83697 D7 1.09221 0.00005 0.00000 0.01274 0.01233 1.10454 D8 2.82830 -0.00049 0.00000 0.05321 0.05315 2.88145 D9 -0.32751 0.00035 0.00000 0.05323 0.05320 -0.27431 D10 -2.01817 -0.00019 0.00000 0.01188 0.01144 -2.00673 D11 0.22595 -0.00016 0.00000 -0.03563 -0.03576 0.19019 D12 -2.90950 0.00002 0.00000 -0.03372 -0.03400 -2.94351 D13 -2.94587 0.00000 0.00000 -0.03474 -0.03484 -2.98071 D14 0.20186 0.00019 0.00000 -0.03284 -0.03308 0.16878 D15 -0.02514 0.00022 0.00000 -0.01024 -0.00989 -0.03504 D16 3.12506 0.00036 0.00000 -0.00611 -0.00576 3.11930 D17 3.13113 -0.00064 0.00000 -0.01019 -0.00988 3.12125 D18 -0.00185 -0.00049 0.00000 -0.00606 -0.00575 -0.00760 D19 -0.89439 0.00001 0.00000 0.07010 0.06944 -0.82495 D20 2.25581 0.00015 0.00000 0.07424 0.07358 2.32939 D21 0.25849 -0.00066 0.00000 -0.04300 -0.04285 0.21564 D22 -2.89211 -0.00070 0.00000 -0.04681 -0.04654 -2.93864 D23 -2.89683 0.00013 0.00000 -0.04316 -0.04298 -2.93981 D24 0.23576 0.00009 0.00000 -0.04698 -0.04668 0.18908 D25 1.17389 -0.00032 0.00000 -0.10411 -0.10511 1.06878 D26 -1.97671 -0.00036 0.00000 -0.10792 -0.10880 -2.08551 D27 1.40963 0.00013 0.00000 0.04867 0.04725 1.45688 D28 -2.77701 -0.00090 0.00000 0.04480 0.04498 -2.73204 D29 -0.44520 0.00081 0.00000 0.09870 0.09996 -0.34524 D30 0.01583 -0.00025 0.00000 -0.00068 -0.00068 0.01515 D31 -3.13445 -0.00020 0.00000 -0.00497 -0.00490 -3.13934 D32 -3.11930 -0.00005 0.00000 0.00132 0.00118 -3.11812 D33 0.01361 0.00000 0.00000 -0.00296 -0.00304 0.01056 D34 -0.04132 0.00037 0.00000 0.00895 0.00888 -0.03243 D35 3.11747 0.00013 0.00000 0.00075 0.00079 3.11827 D36 3.10977 0.00041 0.00000 0.01297 0.01277 3.12254 D37 -0.01463 0.00017 0.00000 0.00476 0.00468 -0.00995 D38 -0.10398 0.00009 0.00000 0.01397 0.01408 -0.08989 D39 3.04590 0.00004 0.00000 0.01806 0.01810 3.06400 D40 3.02122 0.00032 0.00000 0.02178 0.02179 3.04302 D41 -0.11209 0.00027 0.00000 0.02587 0.02581 -0.08627 D42 -0.98316 -0.00012 0.00000 0.08835 0.08835 -0.89481 Item Value Threshold Converged? Maximum Force 0.003547 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.340279 0.001800 NO RMS Displacement 0.098416 0.001200 NO Predicted change in Energy=-1.254754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.599156 0.345923 -2.692392 2 6 0 -0.477868 0.695475 -2.043448 3 6 0 0.474806 1.718545 -2.551446 4 6 0 0.474110 2.137662 -3.827577 5 1 0 -0.763138 -0.768038 -0.441226 6 6 0 -0.155605 0.086258 -0.739548 7 6 0 1.427256 2.279986 -1.578204 8 6 0 1.608961 1.727230 -0.363990 9 6 0 0.829123 0.562944 0.046753 10 1 0 1.985715 3.159188 -1.898090 11 1 0 2.326813 2.125370 0.350814 12 1 0 1.070246 0.114052 1.008233 13 16 0 -6.122537 1.689315 0.436527 14 8 0 -5.340634 1.632294 -0.731040 15 8 0 -6.153400 1.018514 1.672870 16 1 0 -2.308394 -0.372670 -2.306860 17 1 0 -1.894830 0.758454 -3.644851 18 1 0 -0.189008 1.747247 -4.584542 19 1 0 1.146353 2.893370 -4.204210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341864 0.000000 3 C 2.491038 1.487388 0.000000 4 C 2.966042 2.483805 1.343194 0.000000 5 H 2.647184 2.188690 3.488356 4.630470 0.000000 6 C 2.442307 1.474840 2.518880 3.760416 1.089914 7 C 3.760476 2.521235 1.472949 2.447126 3.921861 8 C 4.197795 2.870533 2.464011 3.667803 3.443717 9 C 3.666954 2.468751 2.865588 4.197167 2.131884 10 H 4.625654 3.487156 2.187504 2.655445 5.010165 11 H 5.276435 3.955165 3.466778 4.570735 4.306615 12 H 4.568818 3.470946 3.949717 5.275930 2.498061 13 S 5.661785 6.245020 7.242498 7.867615 5.960889 14 O 4.415916 5.123137 6.094314 6.607208 5.176780 15 O 6.344212 6.791688 7.891008 8.685120 6.059381 16 H 1.080755 2.135683 3.489872 4.044339 2.454531 17 H 1.079251 2.139214 2.780734 2.747268 3.724798 18 H 2.744532 2.765289 2.138913 1.079419 4.880917 19 H 4.038923 3.483925 2.136075 1.079285 5.586780 6 7 8 9 10 6 C 0.000000 7 C 2.832179 0.000000 8 C 2.438756 1.346429 0.000000 9 C 1.347289 2.438541 1.460281 0.000000 10 H 3.920507 1.089587 2.132114 3.443923 0.000000 11 H 3.392531 2.134061 1.088472 2.185567 2.498539 12 H 2.134999 3.392400 2.185304 1.088158 4.307859 13 S 6.289453 7.836288 7.772923 7.053100 8.564737 14 O 5.410621 6.851389 6.959929 6.309863 7.574220 15 O 6.531646 8.344288 8.056384 7.183831 9.142179 16 H 2.702143 4.639246 4.850773 4.032230 5.574988 17 H 3.452178 4.197898 4.896849 4.591959 4.886034 18 H 4.188553 3.454590 4.587609 4.887541 3.733634 19 H 4.645305 2.711283 4.039948 4.858211 2.468477 11 12 13 14 15 11 H 0.000000 12 H 2.461008 0.000000 13 S 8.461030 7.385421 0.000000 14 O 7.759077 6.813920 1.406356 0.000000 15 O 8.653726 7.310325 1.406936 2.610765 0.000000 16 H 5.898184 4.758355 5.130852 3.962016 5.705937 17 H 5.971270 5.555008 5.949593 4.596461 6.817713 18 H 5.552483 5.960887 7.773111 6.434434 8.675265 19 H 4.767762 5.907619 8.707638 7.465536 9.557277 16 17 18 19 16 H 0.000000 17 H 1.800194 0.000000 18 H 3.764795 2.184161 0.000000 19 H 5.118812 3.757598 1.800400 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 0.916750 1.332426 -1.216193 2 6 0 1.762327 0.422868 -0.707956 3 6 0 2.835736 0.759336 0.265135 4 6 0 3.259885 2.017492 0.468386 5 1 0 0.953970 -1.224350 -1.901101 6 6 0 1.631265 -0.998902 -1.077476 7 6 0 3.416005 -0.359965 1.026733 8 6 0 3.182327 -1.642733 0.690919 9 6 0 2.303319 -1.969603 -0.428421 10 1 0 4.054281 -0.094153 1.868843 11 1 0 3.625708 -2.473242 1.237213 12 1 0 2.209971 -3.019082 -0.700390 13 16 0 -4.378685 0.134562 0.389826 14 8 0 -3.254894 0.954125 0.181870 15 8 0 -4.821009 -1.119565 -0.069506 16 1 0 0.115466 1.082513 -1.897014 17 1 0 0.955410 2.385107 -0.981350 18 1 0 2.882151 2.870614 -0.074426 19 1 0 4.023544 2.277610 1.185339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5478416 0.2626167 0.2422470 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 297.1595993797 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.010058 -0.004077 0.001821 Ang= -1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124468188267E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9996 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 -0.000017899 -0.000277814 -0.000922198 2 6 0.001338208 -0.000180331 0.002321345 3 6 -0.003074908 0.001525515 -0.001187734 4 6 0.000829140 -0.000615538 0.000273070 5 1 0.000128466 0.000023400 -0.000002435 6 6 0.000893504 -0.000170089 0.000246356 7 6 0.000876128 -0.000342059 -0.000365623 8 6 -0.000397348 -0.000560365 0.000629033 9 6 -0.000432950 0.000659617 -0.000456572 10 1 0.000329619 -0.000371076 -0.000104062 11 1 -0.000081710 -0.000096895 0.000010732 12 1 -0.000080561 0.000052266 -0.000012122 13 16 0.001382145 -0.001094602 0.000498973 14 8 -0.000450012 0.000598977 -0.001298631 15 8 -0.001011324 0.000386329 0.000750566 16 1 0.000253551 -0.000147594 -0.000349610 17 1 -0.000382506 0.000647561 0.000009141 18 1 -0.000115502 0.000058102 0.000016741 19 1 0.000013959 -0.000095403 -0.000056969 ------------------------------------------------------------------- Cartesian Forces: Max 0.003074908 RMS 0.000778241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003236109 RMS 0.000503619 Search for a saddle point. Step number 99 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 95 96 98 99 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00747 0.00017 0.00236 0.00671 0.00996 Eigenvalues --- 0.01227 0.01595 0.01750 0.02010 0.02295 Eigenvalues --- 0.02477 0.02921 0.02998 0.03545 0.03716 Eigenvalues --- 0.05528 0.06726 0.07991 0.08656 0.09656 Eigenvalues --- 0.10361 0.10673 0.10754 0.10968 0.11210 Eigenvalues --- 0.11254 0.11468 0.11673 0.15132 0.15465 Eigenvalues --- 0.18394 0.24741 0.26174 0.26437 0.26558 Eigenvalues --- 0.27023 0.27463 0.27642 0.27973 0.28106 Eigenvalues --- 0.40417 0.41792 0.42870 0.45031 0.53661 Eigenvalues --- 0.58901 0.62986 0.66065 0.69161 0.72712 Eigenvalues --- 1.55599 Eigenvectors required to have negative eigenvalues: D42 D26 D25 A9 A11 1 0.40542 0.39653 0.36314 0.33521 -0.28093 R8 D28 D10 D7 D20 1 -0.27947 0.27153 -0.21081 -0.19622 -0.14380 RFO step: Lambda0=1.532231394D-06 Lambda=-3.39998067D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.789 Iteration 1 RMS(Cart)= 0.13164788 RMS(Int)= 0.01069700 Iteration 2 RMS(Cart)= 0.01375605 RMS(Int)= 0.00078818 Iteration 3 RMS(Cart)= 0.00008162 RMS(Int)= 0.00078713 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00078713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53576 0.00068 0.00000 0.00141 0.00141 2.53717 R2 2.04233 -0.00019 0.00000 -0.00021 -0.00021 2.04212 R3 2.03949 0.00034 0.00000 0.00066 0.00066 2.04015 R4 2.81076 -0.00062 0.00000 0.00013 -0.00053 2.81023 R5 2.78704 -0.00004 0.00000 -0.00193 -0.00189 2.78516 R6 2.53827 -0.00043 0.00000 0.00119 0.00119 2.53946 R7 2.78347 0.00037 0.00000 0.00137 0.00079 2.78426 R8 11.51658 0.00006 0.00000 -0.27189 -0.27189 11.24469 R9 2.03981 0.00004 0.00000 -0.00034 -0.00034 2.03947 R10 2.03955 -0.00004 0.00000 -0.00014 -0.00014 2.03941 R11 2.05964 -0.00009 0.00000 0.00017 0.00017 2.05981 R12 2.54601 -0.00072 0.00000 -0.00157 -0.00094 2.54507 R13 2.54438 0.00048 0.00000 0.00078 0.00080 2.54518 R14 2.05902 -0.00010 0.00000 0.00017 0.00017 2.05919 R15 2.75953 -0.00062 0.00000 -0.00273 -0.00212 2.75741 R16 2.05691 -0.00008 0.00000 -0.00006 -0.00006 2.05685 R17 2.05632 -0.00005 0.00000 0.00035 0.00035 2.05667 R18 2.65763 0.00080 0.00000 -0.00063 -0.00063 2.65699 R19 2.65872 0.00050 0.00000 -0.00188 -0.00188 2.65684 A1 2.15203 0.00020 0.00000 0.00105 0.00105 2.15308 A2 2.16055 -0.00016 0.00000 0.00067 0.00067 2.16122 A3 1.97054 -0.00005 0.00000 -0.00175 -0.00175 1.96879 A4 2.15223 -0.00173 0.00000 -0.00600 -0.00516 2.14707 A5 2.09734 0.00123 0.00000 -0.00159 -0.00073 2.09661 A6 2.03322 0.00050 0.00000 0.00760 0.00590 2.03913 A7 2.13978 0.00031 0.00000 0.00573 0.00492 2.14470 A8 2.03832 -0.00034 0.00000 0.00017 0.00182 2.04014 A9 0.76274 0.00023 0.00000 -0.09874 -0.09693 0.66581 A10 2.10500 0.00005 0.00000 -0.00585 -0.00670 2.09830 A11 1.86264 0.00018 0.00000 0.02403 0.02408 1.88671 A12 2.00983 0.00011 0.00000 0.05843 0.05439 2.06422 A13 2.15762 -0.00007 0.00000 0.00078 0.00078 2.15839 A14 2.15280 0.00009 0.00000 0.00029 0.00029 2.15309 A15 1.97270 -0.00002 0.00000 -0.00105 -0.00105 1.97166 A16 2.03081 0.00015 0.00000 0.00028 0.00040 2.03121 A17 2.12884 -0.00017 0.00000 0.00063 0.00039 2.12923 A18 2.12350 0.00002 0.00000 -0.00096 -0.00084 2.12267 A19 2.12544 -0.00017 0.00000 0.00443 0.00293 2.12838 A20 2.03198 0.00014 0.00000 -0.00067 0.00007 2.03205 A21 2.12569 0.00003 0.00000 -0.00379 -0.00304 2.12265 A22 2.10471 0.00009 0.00000 0.00076 0.00044 2.10515 A23 2.13064 0.00005 0.00000 -0.00019 -0.00004 2.13060 A24 2.04780 -0.00014 0.00000 -0.00052 -0.00037 2.04743 A25 2.10396 0.00018 0.00000 0.00127 0.00161 2.10557 A26 2.13138 -0.00012 0.00000 -0.00118 -0.00135 2.13003 A27 2.04778 -0.00007 0.00000 -0.00006 -0.00023 2.04755 A28 2.37808 0.00324 0.00000 0.01966 0.01966 2.39774 A29 2.46219 -0.00037 0.00000 -0.00266 -0.00266 2.45954 D1 -3.10367 -0.00043 0.00000 -0.00974 -0.00974 -3.11342 D2 0.00654 -0.00024 0.00000 -0.00918 -0.00917 -0.00263 D3 0.02448 -0.00066 0.00000 -0.01199 -0.01200 0.01248 D4 3.13469 -0.00047 0.00000 -0.01143 -0.01142 3.12326 D5 -0.29046 -0.00021 0.00000 0.05848 0.05868 -0.23178 D6 2.83697 0.00049 0.00000 0.06248 0.06256 2.89952 D7 1.10454 -0.00008 0.00000 0.00941 0.00841 1.11295 D8 2.88145 -0.00041 0.00000 0.05808 0.05823 2.93968 D9 -0.27431 0.00030 0.00000 0.06208 0.06210 -0.21221 D10 -2.00673 -0.00028 0.00000 0.00901 0.00796 -1.99878 D11 0.19019 -0.00010 0.00000 -0.03615 -0.03640 0.15379 D12 -2.94351 0.00002 0.00000 -0.03080 -0.03127 -2.97478 D13 -2.98071 0.00003 0.00000 -0.03585 -0.03604 -3.01675 D14 0.16878 0.00015 0.00000 -0.03050 -0.03092 0.13786 D15 -0.03504 0.00042 0.00000 0.00462 0.00513 -0.02990 D16 3.11930 0.00040 0.00000 0.00273 0.00325 3.12255 D17 3.12125 -0.00031 0.00000 0.00041 0.00106 3.12231 D18 -0.00760 -0.00033 0.00000 -0.00147 -0.00082 -0.00842 D19 -0.82495 0.00010 0.00000 0.11038 0.10921 -0.71574 D20 2.32939 0.00008 0.00000 0.10850 0.10733 2.43672 D21 0.21564 -0.00054 0.00000 -0.05467 -0.05444 0.16120 D22 -2.93864 -0.00050 0.00000 -0.05779 -0.05736 -2.99601 D23 -2.93981 0.00015 0.00000 -0.05065 -0.05058 -2.99039 D24 0.18908 0.00019 0.00000 -0.05377 -0.05350 0.13558 D25 1.06878 -0.00031 0.00000 -0.15150 -0.15285 0.91593 D26 -2.08551 -0.00027 0.00000 -0.15462 -0.15577 -2.24128 D27 1.45688 -0.00024 0.00000 0.09289 0.09098 1.54785 D28 -2.73204 -0.00003 0.00000 0.10183 0.10100 -2.63103 D29 -0.34524 0.00032 0.00000 0.17230 0.17505 -0.17019 D30 0.01515 -0.00033 0.00000 -0.01214 -0.01217 0.00299 D31 -3.13934 -0.00011 0.00000 -0.00964 -0.00953 3.13431 D32 -3.11812 -0.00020 0.00000 -0.00651 -0.00678 -3.12490 D33 0.01056 0.00001 0.00000 -0.00401 -0.00415 0.00642 D34 -0.03243 0.00024 0.00000 0.01149 0.01142 -0.02101 D35 3.11827 0.00017 0.00000 0.00487 0.00495 3.12322 D36 3.12254 0.00020 0.00000 0.01475 0.01447 3.13700 D37 -0.00995 0.00013 0.00000 0.00813 0.00800 -0.00195 D38 -0.08989 0.00019 0.00000 0.02331 0.02349 -0.06641 D39 3.06400 -0.00002 0.00000 0.02093 0.02098 3.08499 D40 3.04302 0.00025 0.00000 0.02962 0.02966 3.07267 D41 -0.08627 0.00005 0.00000 0.02725 0.02716 -0.05912 D42 -0.89481 -0.00015 0.00000 0.12830 0.12830 -0.76651 Item Value Threshold Converged? Maximum Force 0.003236 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.494166 0.001800 NO RMS Displacement 0.133626 0.001200 NO Predicted change in Energy=-2.042716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.647802 0.426109 -2.702817 2 6 0 -0.531474 0.754505 -2.033059 3 6 0 0.473313 1.718115 -2.555885 4 6 0 0.485928 2.138396 -3.832234 5 1 0 -0.947179 -0.610209 -0.373946 6 6 0 -0.273831 0.182809 -0.699271 7 6 0 1.474711 2.221302 -1.599428 8 6 0 1.604527 1.701149 -0.363875 9 6 0 0.728458 0.623932 0.084740 10 1 0 2.117162 3.028719 -1.949756 11 1 0 2.354698 2.059955 0.338408 12 1 0 0.915246 0.206861 1.072490 13 16 0 -5.984577 1.478413 0.378758 14 8 0 -5.195250 1.370792 -0.779807 15 8 0 -5.928839 1.039002 1.713106 16 1 0 -2.393847 -0.253962 -2.317191 17 1 0 -1.904002 0.821157 -3.674330 18 1 0 -0.209201 1.793867 -4.582470 19 1 0 1.200774 2.850206 -4.215660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342612 0.000000 3 C 2.487970 1.487107 0.000000 4 C 2.959782 2.487426 1.343823 0.000000 5 H 2.643571 2.188129 3.492814 4.644176 0.000000 6 C 2.441555 1.473841 2.522381 3.770545 1.090005 7 C 3.766997 2.522757 1.473365 2.443355 3.922347 8 C 4.204048 2.871378 2.466748 3.670417 3.442917 9 C 3.668272 2.467702 2.869711 4.206555 2.131022 10 H 4.638494 3.492028 2.187993 2.645245 5.011502 11 H 5.285689 3.957025 3.468919 4.570854 4.305765 12 H 4.568395 3.469489 3.955288 5.288805 2.495678 13 S 5.423197 6.006432 7.097459 7.748255 5.504932 14 O 4.144247 4.868393 5.950436 6.494790 4.704805 15 O 6.180881 6.576187 7.724832 8.550362 5.647354 16 H 1.080642 2.136860 3.488076 4.038791 2.448665 17 H 1.079601 2.140572 2.776163 2.733463 3.722479 18 H 2.733758 2.771936 2.139769 1.079240 4.902639 19 H 4.034764 3.486601 2.136745 1.079210 5.598833 6 7 8 9 10 6 C 0.000000 7 C 2.832514 0.000000 8 C 2.438458 1.346850 0.000000 9 C 1.346791 2.438218 1.459160 0.000000 10 H 3.921704 1.089676 2.130787 3.442480 0.000000 11 H 3.392583 2.134390 1.088439 2.184300 2.496121 12 H 2.133922 3.392657 2.184296 1.088342 4.305978 13 S 5.954271 7.752810 7.628605 6.773583 8.571090 14 O 5.063413 6.773737 6.820491 6.032873 7.588732 15 O 6.207393 8.196539 7.842441 6.866110 9.061658 16 H 2.702388 4.648425 4.860545 4.035934 5.591082 17 H 3.451945 4.204917 4.903395 4.593404 4.900739 18 H 4.204631 3.452071 4.592902 4.902123 3.723977 19 H 4.653435 2.704668 4.039752 4.865472 2.450705 11 12 13 14 15 11 H 0.000000 12 H 2.458628 0.000000 13 S 8.359624 7.050224 0.000000 14 O 7.663358 6.490293 1.406020 0.000000 15 O 8.458671 6.924186 1.405942 2.619705 0.000000 16 H 5.912284 4.759453 4.812754 3.584861 5.514636 17 H 5.981072 5.554982 5.788834 4.417315 6.728390 18 H 5.555126 5.980096 7.620253 6.284896 8.539225 19 H 4.763987 5.918896 8.638273 7.409647 9.447862 16 17 18 19 16 H 0.000000 17 H 1.799349 0.000000 18 H 3.754700 2.154817 0.000000 19 H 5.114816 3.748295 1.799564 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 0.823414 1.417203 -1.067399 2 6 0 1.658886 0.458293 -0.637184 3 6 0 2.814576 0.732149 0.257731 4 6 0 3.272265 1.972271 0.499552 5 1 0 0.659436 -1.126858 -1.766921 6 6 0 1.430657 -0.947114 -1.017908 7 6 0 3.451312 -0.431563 0.898938 8 6 0 3.137841 -1.695275 0.554306 9 6 0 2.124269 -1.958771 -0.461760 10 1 0 4.202423 -0.216140 1.658424 11 1 0 3.618997 -2.556203 1.014731 12 1 0 1.951701 -2.997361 -0.737512 13 16 0 -4.259128 0.158532 0.344896 14 8 0 -3.129283 0.955371 0.089184 15 8 0 -4.672785 -1.161334 0.092875 16 1 0 -0.032558 1.220957 -1.697151 17 1 0 0.924431 2.461301 -0.812066 18 1 0 2.859579 2.861076 0.047363 19 1 0 4.099269 2.181266 1.160672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6046321 0.2781436 0.2529826 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 299.0744669424 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise3 - jed15 - xylylene endo - pm6 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 -0.014346 -0.005196 0.003284 Ang= -1.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126764976469E-01 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9996 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 0.000094883 -0.000192944 -0.000659736 2 6 0.000341762 0.000196269 0.000799885 3 6 -0.001485198 0.001743344 -0.000835212 4 6 0.000337992 -0.000995808 0.000570721 5 1 0.000102552 -0.000060849 -0.000075153 6 6 0.000352154 -0.000152339 0.000068625 7 6 0.000873982 -0.000660053 0.000052899 8 6 -0.000220018 -0.000278930 -0.000023099 9 6 -0.000106184 0.000443794 0.000255090 10 1 0.000000095 -0.000110074 -0.000029246 11 1 -0.000068474 0.000030107 0.000003176 12 1 0.000042402 -0.000030791 -0.000039427 13 16 0.001165265 -0.000273483 0.000127211 14 8 -0.000595418 -0.000038783 -0.000524276 15 8 -0.000619487 0.000138363 0.000337979 16 1 0.000044213 -0.000056578 -0.000068973 17 1 -0.000072357 0.000360177 0.000010043 18 1 -0.000207747 0.000031666 0.000024971 19 1 0.000019583 -0.000093085 0.000004521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001743344 RMS 0.000482020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001768456 RMS 0.000307274 Search for a saddle point. Step number 100 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 94 95 99 100 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00665 0.00013 0.00125 0.00680 0.00997 Eigenvalues --- 0.01231 0.01618 0.01769 0.02029 0.02299 Eigenvalues --- 0.02486 0.02937 0.03032 0.03547 0.03730 Eigenvalues --- 0.05561 0.06703 0.08207 0.08662 0.09716 Eigenvalues --- 0.10367 0.10678 0.10752 0.10974 0.11234 Eigenvalues --- 0.11260 0.11504 0.11798 0.15135 0.15532 Eigenvalues --- 0.18384 0.24733 0.26175 0.26440 0.26558 Eigenvalues --- 0.27020 0.27472 0.27646 0.27977 0.28107 Eigenvalues --- 0.40442 0.41797 0.42885 0.45144 0.53664 Eigenvalues --- 0.58844 0.63021 0.66088 0.69158 0.72712 Eigenvalues --- 1.55550 Eigenvectors required to have negative eigenvalues: D42 D26 D25 A9 D28 1 -0.41758 -0.38895 -0.35827 -0.31714 -0.29311 R8 A11 D10 D7 D20 1 0.25978 0.24946 0.21310 0.20178 0.14404 RFO step: Lambda0=1.376229900D-06 Lambda=-3.78364873D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.725 Iteration 1 RMS(Cart)= 0.13503591 RMS(Int)= 0.01235951 Iteration 2 RMS(Cart)= 0.01549836 RMS(Int)= 0.00076946 Iteration 3 RMS(Cart)= 0.00025180 RMS(Int)= 0.00075576 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00075576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53717 0.00028 0.00000 0.00201 0.00201 2.53918 R2 2.04212 -0.00002 0.00000 0.00037 0.00037 2.04249 R3 2.04015 0.00014 0.00000 0.00084 0.00084 2.04099 R4 2.81023 -0.00058 0.00000 -0.00159 -0.00205 2.80818 R5 2.78516 0.00018 0.00000 -0.00183 -0.00180 2.78336 R6 2.53946 -0.00090 0.00000 0.00001 0.00001 2.53946 R7 2.78426 0.00027 0.00000 0.00143 0.00100 2.78526 R8 11.24469 0.00004 0.00000 -0.26382 -0.26382 10.98088 R9 2.03947 0.00011 0.00000 0.00043 0.00043 2.03990 R10 2.03941 -0.00005 0.00000 -0.00031 -0.00031 2.03910 R11 2.05981 -0.00004 0.00000 0.00011 0.00011 2.05993 R12 2.54507 0.00000 0.00000 -0.00012 0.00033 2.54539 R13 2.54518 0.00005 0.00000 0.00049 0.00049 2.54567 R14 2.05919 -0.00007 0.00000 -0.00016 -0.00016 2.05903 R15 2.75741 -0.00021 0.00000 -0.00187 -0.00143 2.75598 R16 2.05685 -0.00004 0.00000 0.00013 0.00013 2.05698 R17 2.05667 -0.00002 0.00000 0.00010 0.00010 2.05676 R18 2.65699 0.00007 0.00000 -0.00287 -0.00287 2.65412 R19 2.65684 0.00025 0.00000 -0.00239 -0.00239 2.65446 A1 2.15308 0.00013 0.00000 0.00111 0.00110 2.15418 A2 2.16122 -0.00020 0.00000 -0.00092 -0.00093 2.16029 A3 1.96879 0.00007 0.00000 -0.00026 -0.00027 1.96852 A4 2.14707 -0.00104 0.00000 -0.00507 -0.00455 2.14252 A5 2.09661 0.00086 0.00000 0.00193 0.00247 2.09908 A6 2.03913 0.00018 0.00000 0.00332 0.00223 2.04136 A7 2.14470 -0.00031 0.00000 -0.00287 -0.00256 2.14214 A8 2.04014 -0.00006 0.00000 0.00033 0.00190 2.04203 A9 0.66581 -0.00006 0.00000 -0.11625 -0.11462 0.55119 A10 2.09830 0.00038 0.00000 0.00270 0.00069 2.09899 A11 1.88671 -0.00015 0.00000 0.04865 0.04695 1.93367 A12 2.06422 0.00016 0.00000 0.03715 0.03217 2.09638 A13 2.15839 -0.00012 0.00000 -0.00051 -0.00052 2.15788 A14 2.15309 0.00005 0.00000 0.00063 0.00063 2.15372 A15 1.97166 0.00007 0.00000 -0.00010 -0.00010 1.97156 A16 2.03121 0.00002 0.00000 -0.00037 -0.00033 2.03088 A17 2.12923 -0.00005 0.00000 0.00011 0.00003 2.12926 A18 2.12267 0.00004 0.00000 0.00020 0.00024 2.12291 A19 2.12838 -0.00007 0.00000 0.00083 -0.00018 2.12819 A20 2.03205 0.00001 0.00000 -0.00028 0.00022 2.03227 A21 2.12265 0.00006 0.00000 -0.00059 -0.00008 2.12257 A22 2.10515 0.00012 0.00000 0.00083 0.00067 2.10581 A23 2.13060 -0.00006 0.00000 -0.00106 -0.00099 2.12962 A24 2.04743 -0.00007 0.00000 0.00024 0.00032 2.04775 A25 2.10557 -0.00009 0.00000 0.00025 0.00057 2.10613 A26 2.13003 0.00005 0.00000 -0.00050 -0.00066 2.12937 A27 2.04755 0.00004 0.00000 0.00028 0.00012 2.04767 A28 2.39774 0.00177 0.00000 0.03229 0.03229 2.43003 A29 2.45954 -0.00038 0.00000 -0.00279 -0.00279 2.45674 D1 -3.11342 -0.00015 0.00000 -0.01338 -0.01337 -3.12679 D2 -0.00263 -0.00001 0.00000 -0.00620 -0.00621 -0.00884 D3 0.01248 -0.00033 0.00000 -0.02010 -0.02010 -0.00762 D4 3.12326 -0.00020 0.00000 -0.01292 -0.01293 3.11033 D5 -0.23178 -0.00014 0.00000 0.02032 0.02050 -0.21128 D6 2.89952 0.00029 0.00000 0.03733 0.03739 2.93691 D7 1.11295 -0.00003 0.00000 0.00483 0.00421 1.11717 D8 2.93968 -0.00028 0.00000 0.01338 0.01355 2.95323 D9 -0.21221 0.00015 0.00000 0.03038 0.03044 -0.18177 D10 -1.99878 -0.00017 0.00000 -0.00211 -0.00274 -2.00151 D11 0.15379 -0.00003 0.00000 -0.02210 -0.02224 0.13155 D12 -2.97478 -0.00003 0.00000 -0.01745 -0.01770 -2.99248 D13 -3.01675 0.00007 0.00000 -0.01550 -0.01560 -3.03235 D14 0.13786 0.00008 0.00000 -0.01085 -0.01106 0.12680 D15 -0.02990 0.00021 0.00000 0.01181 0.01182 -0.01808 D16 3.12255 0.00017 0.00000 0.01005 0.01006 3.13262 D17 3.12231 -0.00023 0.00000 -0.00573 -0.00561 3.11671 D18 -0.00842 -0.00028 0.00000 -0.00749 -0.00736 -0.01578 D19 -0.71574 0.00029 0.00000 0.12283 0.12269 -0.59305 D20 2.43672 0.00025 0.00000 0.12107 0.12094 2.55765 D21 0.16120 -0.00025 0.00000 -0.02930 -0.02924 0.13196 D22 -2.99601 -0.00015 0.00000 -0.03224 -0.03208 -3.02809 D23 -2.99039 0.00017 0.00000 -0.01281 -0.01282 -3.00321 D24 0.13558 0.00026 0.00000 -0.01574 -0.01566 0.11992 D25 0.91593 -0.00030 0.00000 -0.15640 -0.15693 0.75899 D26 -2.24128 -0.00021 0.00000 -0.15934 -0.15978 -2.40105 D27 1.54785 0.00002 0.00000 0.14523 0.14455 1.69240 D28 -2.63103 -0.00028 0.00000 0.12119 0.11955 -2.51148 D29 -0.17019 0.00034 0.00000 0.23079 0.23311 0.06292 D30 0.00299 -0.00019 0.00000 -0.01185 -0.01188 -0.00889 D31 3.13431 -0.00001 0.00000 -0.00767 -0.00763 3.12668 D32 -3.12490 -0.00019 0.00000 -0.00695 -0.00710 -3.13200 D33 0.00642 0.00000 0.00000 -0.00278 -0.00285 0.00357 D34 -0.02101 0.00012 0.00000 0.00684 0.00682 -0.01419 D35 3.12322 0.00013 0.00000 0.00096 0.00100 3.12422 D36 3.13700 0.00002 0.00000 0.00992 0.00981 -3.13638 D37 -0.00195 0.00003 0.00000 0.00404 0.00399 0.00204 D38 -0.06641 0.00012 0.00000 0.01466 0.01475 -0.05166 D39 3.08499 -0.00006 0.00000 0.01068 0.01069 3.09568 D40 3.07267 0.00011 0.00000 0.02026 0.02030 3.09297 D41 -0.05912 -0.00007 0.00000 0.01628 0.01624 -0.04287 D42 -0.76651 -0.00018 0.00000 0.14805 0.14805 -0.61846 Item Value Threshold Converged? Maximum Force 0.001768 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.600461 0.001800 NO RMS Displacement 0.137802 0.001200 NO Predicted change in Energy=-2.246659D-04 Optimization stopped. -- Number of steps exceeded, NStep= 100 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3437 -DE/DX = 0.0003 ! ! R2 R(1,16) 1.0808 -DE/DX = 0.0 ! ! R3 R(1,17) 1.08 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.486 -DE/DX = -0.0006 ! ! R5 R(2,6) 1.4729 -DE/DX = 0.0002 ! ! R6 R(3,4) 1.3438 -DE/DX = -0.0009 ! ! R7 R(3,7) 1.4739 -DE/DX = 0.0003 ! ! R8 R(3,14) 5.8108 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0795 -DE/DX = 0.0001 ! ! R10 R(4,19) 1.079 -DE/DX = -0.0001 ! ! R11 R(5,6) 1.0901 -DE/DX = 0.0 ! ! R12 R(6,9) 1.347 -DE/DX = 0.0 ! ! R13 R(7,8) 1.3471 -DE/DX = 0.0001 ! ! R14 R(7,10) 1.0896 -DE/DX = -0.0001 ! ! R15 R(8,9) 1.4584 -DE/DX = -0.0002 ! ! R16 R(8,11) 1.0885 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0884 -DE/DX = 0.0 ! ! R18 R(13,14) 1.4045 -DE/DX = 0.0001 ! ! R19 R(13,15) 1.4047 -DE/DX = 0.0003 ! ! A1 A(2,1,16) 123.4255 -DE/DX = 0.0001 ! ! A2 A(2,1,17) 123.7757 -DE/DX = -0.0002 ! ! A3 A(16,1,17) 112.788 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 122.7573 -DE/DX = -0.001 ! ! A5 A(1,2,6) 120.2683 -DE/DX = 0.0009 ! ! A6 A(3,2,6) 116.9613 -DE/DX = 0.0002 ! ! A7 A(2,3,4) 122.7357 -DE/DX = -0.0003 ! ! A8 A(2,3,7) 116.9999 -DE/DX = -0.0001 ! ! A9 A(2,3,14) 31.5807 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 120.2634 -DE/DX = 0.0004 ! ! A11 A(4,3,14) 110.791 -DE/DX = -0.0002 ! ! A12 A(7,3,14) 120.114 -DE/DX = 0.0002 ! ! A13 A(3,4,18) 123.6373 -DE/DX = -0.0001 ! ! A14 A(3,4,19) 123.3989 -DE/DX = 0.0001 ! ! A15 A(18,4,19) 112.962 -DE/DX = 0.0001 ! ! A16 A(2,6,5) 116.3608 -DE/DX = 0.0 ! ! A17 A(2,6,9) 121.9974 -DE/DX = -0.0001 ! ! A18 A(5,6,9) 121.6339 -DE/DX = 0.0 ! ! A19 A(3,7,8) 121.9365 -DE/DX = -0.0001 ! ! A20 A(3,7,10) 116.4406 -DE/DX = 0.0 ! ! A21 A(8,7,10) 121.6141 -DE/DX = 0.0001 ! ! A22 A(7,8,9) 120.6542 -DE/DX = 0.0001 ! ! A23 A(7,8,11) 122.0181 -DE/DX = -0.0001 ! ! A24 A(9,8,11) 117.3275 -DE/DX = -0.0001 ! ! A25 A(6,9,8) 120.6725 -DE/DX = -0.0001 ! ! A26 A(6,9,12) 122.0038 -DE/DX = 0.0001 ! ! A27 A(8,9,12) 117.3229 -DE/DX = 0.0 ! ! A28 A(14,13,15) 139.2306 -DE/DX = 0.0018 ! ! A29 A(3,14,13) 140.761 -DE/DX = -0.0004 ! ! D1 D(16,1,2,3) -179.1518 -DE/DX = -0.0001 ! ! D2 D(16,1,2,6) -0.5065 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -0.4365 -DE/DX = -0.0003 ! ! D4 D(17,1,2,6) 178.2088 -DE/DX = -0.0002 ! ! D5 D(1,2,3,4) -12.1053 -DE/DX = -0.0001 ! ! D6 D(1,2,3,7) 168.2726 -DE/DX = 0.0003 ! ! D7 D(1,2,3,14) 64.0089 -DE/DX = 0.0 ! ! D8 D(6,2,3,4) 169.2074 -DE/DX = -0.0003 ! ! D9 D(6,2,3,7) -10.4147 -DE/DX = 0.0001 ! ! D10 D(6,2,3,14) -114.6783 -DE/DX = -0.0002 ! ! D11 D(1,2,6,5) 7.5372 -DE/DX = 0.0 ! ! D12 D(1,2,6,9) -171.4566 -DE/DX = 0.0 ! ! D13 D(3,2,6,5) -173.7409 -DE/DX = 0.0001 ! ! D14 D(3,2,6,9) 7.2652 -DE/DX = 0.0001 ! ! D15 D(2,3,4,18) -1.0361 -DE/DX = 0.0002 ! ! D16 D(2,3,4,19) 179.4857 -DE/DX = 0.0002 ! ! D17 D(7,3,4,18) 178.574 -DE/DX = -0.0002 ! ! D18 D(7,3,4,19) -0.9041 -DE/DX = -0.0003 ! ! D19 D(14,3,4,18) -33.9792 -DE/DX = 0.0003 ! ! D20 D(14,3,4,19) 146.5426 -DE/DX = 0.0002 ! ! D21 D(2,3,7,8) 7.5606 -DE/DX = -0.0002 ! ! D22 D(2,3,7,10) -173.4969 -DE/DX = -0.0002 ! ! D23 D(4,3,7,8) -172.0714 -DE/DX = 0.0002 ! ! D24 D(4,3,7,10) 6.8712 -DE/DX = 0.0003 ! ! D25 D(14,3,7,8) 43.4872 -DE/DX = -0.0003 ! ! D26 D(14,3,7,10) -137.5703 -DE/DX = -0.0002 ! ! D27 D(2,3,14,13) 96.9673 -DE/DX = 0.0 ! ! D28 D(4,3,14,13) -143.8972 -DE/DX = -0.0003 ! ! D29 D(7,3,14,13) 3.6049 -DE/DX = 0.0003 ! ! D30 D(2,6,9,8) -0.5093 -DE/DX = -0.0002 ! ! D31 D(2,6,9,12) 179.1456 -DE/DX = 0.0 ! ! D32 D(5,6,9,8) -179.4505 -DE/DX = -0.0002 ! ! D33 D(5,6,9,12) 0.2045 -DE/DX = 0.0 ! ! D34 D(3,7,8,9) -0.813 -DE/DX = 0.0001 ! ! D35 D(3,7,8,11) 179.0048 -DE/DX = 0.0001 ! ! D36 D(10,7,8,9) -179.7011 -DE/DX = 0.0 ! ! D37 D(10,7,8,11) 0.1166 -DE/DX = 0.0 ! ! D38 D(7,8,9,6) -2.9598 -DE/DX = 0.0001 ! ! D39 D(7,8,9,12) 177.3695 -DE/DX = -0.0001 ! ! D40 D(11,8,9,6) 177.2141 -DE/DX = 0.0001 ! ! D41 D(11,8,9,12) -2.4565 -DE/DX = -0.0001 ! ! D42 D(15,13,14,3) -35.4352 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.647802 0.426109 -2.702817 2 6 0 -0.531474 0.754505 -2.033059 3 6 0 0.473313 1.718115 -2.555885 4 6 0 0.485928 2.138396 -3.832234 5 1 0 -0.947179 -0.610209 -0.373946 6 6 0 -0.273831 0.182809 -0.699271 7 6 0 1.474711 2.221302 -1.599428 8 6 0 1.604527 1.701149 -0.363875 9 6 0 0.728458 0.623932 0.084740 10 1 0 2.117162 3.028719 -1.949756 11 1 0 2.354698 2.059955 0.338408 12 1 0 0.915246 0.206861 1.072490 13 16 0 -5.984577 1.478413 0.378758 14 8 0 -5.195250 1.370792 -0.779807 15 8 0 -5.928839 1.039002 1.713106 16 1 0 -2.393847 -0.253962 -2.317191 17 1 0 -1.904002 0.821157 -3.674330 18 1 0 -0.209201 1.793867 -4.582470 19 1 0 1.200774 2.850206 -4.215660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342612 0.000000 3 C 2.487970 1.487107 0.000000 4 C 2.959782 2.487426 1.343823 0.000000 5 H 2.643571 2.188129 3.492814 4.644176 0.000000 6 C 2.441555 1.473841 2.522381 3.770545 1.090005 7 C 3.766997 2.522757 1.473365 2.443355 3.922347 8 C 4.204048 2.871378 2.466748 3.670417 3.442917 9 C 3.668272 2.467702 2.869711 4.206555 2.131022 10 H 4.638494 3.492028 2.187993 2.645245 5.011502 11 H 5.285689 3.957025 3.468919 4.570854 4.305765 12 H 4.568395 3.469489 3.955288 5.288805 2.495678 13 S 5.423197 6.006432 7.097459 7.748255 5.504932 14 O 4.144247 4.868393 5.950436 6.494790 4.704805 15 O 6.180881 6.576187 7.724832 8.550362 5.647354 16 H 1.080642 2.136860 3.488076 4.038791 2.448665 17 H 1.079601 2.140572 2.776163 2.733463 3.722479 18 H 2.733758 2.771936 2.139769 1.079240 4.902639 19 H 4.034764 3.486601 2.136745 1.079210 5.598833 6 7 8 9 10 6 C 0.000000 7 C 2.832514 0.000000 8 C 2.438458 1.346850 0.000000 9 C 1.346791 2.438218 1.459160 0.000000 10 H 3.921704 1.089676 2.130787 3.442480 0.000000 11 H 3.392583 2.134390 1.088439 2.184300 2.496121 12 H 2.133922 3.392657 2.184296 1.088342 4.305978 13 S 5.954271 7.752810 7.628605 6.773583 8.571090 14 O 5.063413 6.773737 6.820491 6.032873 7.588732 15 O 6.207393 8.196539 7.842441 6.866110 9.061658 16 H 2.702388 4.648425 4.860545 4.035934 5.591082 17 H 3.451945 4.204917 4.903395 4.593404 4.900739 18 H 4.204631 3.452071 4.592902 4.902123 3.723977 19 H 4.653435 2.704668 4.039752 4.865472 2.450705 11 12 13 14 15 11 H 0.000000 12 H 2.458628 0.000000 13 S 8.359624 7.050224 0.000000 14 O 7.663358 6.490293 1.406020 0.000000 15 O 8.458671 6.924186 1.405942 2.619705 0.000000 16 H 5.912284 4.759453 4.812754 3.584861 5.514636 17 H 5.981072 5.554982 5.788834 4.417315 6.728390 18 H 5.555126 5.980096 7.620253 6.284896 8.539225 19 H 4.763987 5.918896 8.638273 7.409647 9.447862 16 17 18 19 16 H 0.000000 17 H 1.799349 0.000000 18 H 3.754700 2.154817 0.000000 19 H 5.114816 3.748295 1.799564 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 0.823414 1.417203 -1.067399 2 6 0 1.658886 0.458293 -0.637184 3 6 0 2.814576 0.732149 0.257731 4 6 0 3.272265 1.972271 0.499552 5 1 0 0.659436 -1.126858 -1.766921 6 6 0 1.430657 -0.947114 -1.017908 7 6 0 3.451312 -0.431563 0.898938 8 6 0 3.137841 -1.695275 0.554306 9 6 0 2.124269 -1.958771 -0.461760 10 1 0 4.202423 -0.216140 1.658424 11 1 0 3.618997 -2.556203 1.014731 12 1 0 1.951701 -2.997361 -0.737512 13 16 0 -4.259128 0.158532 0.344896 14 8 0 -3.129283 0.955371 0.089184 15 8 0 -4.672785 -1.161334 0.092875 16 1 0 -0.032558 1.220957 -1.697151 17 1 0 0.924431 2.461301 -0.812066 18 1 0 2.859579 2.861076 0.047363 19 1 0 4.099269 2.181266 1.160672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6046321 0.2781436 0.2529826 ********************************************************************** 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 -- -1.19805 -1.12750 -1.08158 -1.00327 -0.98181 Alpha occ. eigenvalues -- -0.89525 -0.82716 -0.75863 -0.74469 -0.71235 Alpha occ. eigenvalues -- -0.62034 -0.59618 -0.58515 -0.56832 -0.55280 Alpha occ. eigenvalues -- -0.54845 -0.52034 -0.51498 -0.50031 -0.48321 Alpha occ. eigenvalues -- -0.47817 -0.44875 -0.44774 -0.44017 -0.41883 Alpha occ. eigenvalues -- -0.39065 -0.38870 -0.36111 -0.31106 Alpha virt. eigenvalues -- -0.02251 -0.01918 0.00897 0.04696 0.04735 Alpha virt. eigenvalues -- 0.10198 0.10353 0.14888 0.15201 0.16275 Alpha virt. eigenvalues -- 0.17566 0.19760 0.20529 0.20674 0.21967 Alpha virt. eigenvalues -- 0.22294 0.22629 0.22712 0.23063 0.23171 Alpha virt. eigenvalues -- 0.23555 0.23728 0.24785 0.29602 0.30405 Alpha virt. eigenvalues -- 0.30737 0.31854 0.34571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.347035 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.953710 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.929196 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.375443 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849718 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158156 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 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 C 4.175540 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.133472 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.149054 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849752 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.855593 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854037 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 S 4.863817 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.567583 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.568597 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840555 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.842732 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841614 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.844396 Mulliken charges: 1 1 C -0.347035 2 C 0.046290 3 C 0.070804 4 C -0.375443 5 H 0.150282 6 C -0.158156 7 C -0.175540 8 C -0.133472 9 C -0.149054 10 H 0.150248 11 H 0.144407 12 H 0.145963 13 S 1.136183 14 O -0.567583 15 O -0.568597 16 H 0.159445 17 H 0.157268 18 H 0.158386 19 H 0.155604 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030322 2 C 0.046290 3 C 0.070804 4 C -0.061454 6 C -0.007874 7 C -0.025291 8 C 0.010934 9 C -0.003091 13 S 1.136183 14 O -0.567583 15 O -0.568597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2190 Y= 0.1612 Z= 0.9594 Tot= 1.5596 N-N= 2.990744669424D+02 E-N=-5.275491085326D+02 KE=-3.361410033524D+01 EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Wed Dec 13 17:11:45 2017. Job cpu time: 0 days 0 hours 14 minutes 37.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1