Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6220. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\ Exo\altexo_Min_TS_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 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=1,24=100,25=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=3,28=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.11804 -1.32008 1.57022 C -0.22382 0.04425 1.49919 C 0.72974 0.83666 0.69357 C 1.43733 0.09474 -0.38342 C 1.07697 -1.33762 -0.52328 C 0.55637 -2.03987 0.53411 H 1.64359 2.74902 0.40869 H -0.64028 -1.88653 2.34154 H -0.81866 0.59986 2.22601 C 0.94519 2.13462 0.95764 C 2.36101 0.6466 -1.18379 H 1.41357 -1.84308 -1.42971 H 0.51587 -3.12459 0.52999 H 2.86737 0.10473 -1.96956 O -0.75494 -0.80694 -1.25555 S -1.62759 0.01655 -0.44726 O -2.07423 1.36017 -0.56477 H 0.43066 2.67549 1.73841 H 2.67417 1.67867 -1.1119 Add virtual bond connecting atoms O15 and C5 Dist= 3.86D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3703 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4305 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4786 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0912 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.342 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4836 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.341 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.372 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0911 calculate D2E/DX2 analytically ! ! R12 R(5,15) 2.043 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0855 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0801 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0802 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0805 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0809 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4467 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4208 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9887 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.1332 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.4784 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8015 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.9639 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.2048 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.7298 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.9762 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.2789 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.7474 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.6921 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5542 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.9109 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.7854 calculate D2E/DX2 analytically ! ! A15 A(4,5,15) 90.0464 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 121.3475 calculate D2E/DX2 analytically ! ! A17 A(6,5,15) 93.9544 calculate D2E/DX2 analytically ! ! A18 A(12,5,15) 95.6929 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.656 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 119.207 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 121.5162 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.6416 calculate D2E/DX2 analytically ! ! A23 A(3,10,18) 123.3696 calculate D2E/DX2 analytically ! ! A24 A(7,10,18) 112.9872 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.3987 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 123.5576 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 113.0435 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 119.24 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 132.9777 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -22.9726 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 173.8449 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 164.3947 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 1.2122 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.5409 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -171.6485 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 172.2859 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 1.1783 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 21.8331 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -156.7973 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -174.2191 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.1505 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.9921 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.1015 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 179.5874 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.4938 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 178.8994 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -1.5952 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 0.3753 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 179.8807 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -23.8944 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 167.1472 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,15) 70.7438 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) 155.2298 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) -13.7285 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,15) -110.1319 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -179.5592 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 0.2771 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 1.3889 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -178.7748 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 24.3529 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -164.7538 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -167.1955 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 3.6979 calculate D2E/DX2 analytically ! ! D35 D(15,5,6,1) -68.0735 calculate D2E/DX2 analytically ! ! D36 D(15,5,6,13) 102.8198 calculate D2E/DX2 analytically ! ! D37 D(4,5,15,16) -58.4864 calculate D2E/DX2 analytically ! ! D38 D(6,5,15,16) 62.5102 calculate D2E/DX2 analytically ! ! D39 D(12,5,15,16) -175.4205 calculate D2E/DX2 analytically ! ! D40 D(5,15,16,17) 110.5592 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118044 -1.320080 1.570218 2 6 0 -0.223820 0.044251 1.499188 3 6 0 0.729737 0.836664 0.693569 4 6 0 1.437334 0.094742 -0.383424 5 6 0 1.076965 -1.337615 -0.523276 6 6 0 0.556370 -2.039873 0.534114 7 1 0 1.643586 2.749015 0.408694 8 1 0 -0.640282 -1.886530 2.341540 9 1 0 -0.818661 0.599857 2.226010 10 6 0 0.945190 2.134619 0.957635 11 6 0 2.361008 0.646595 -1.183793 12 1 0 1.413573 -1.843082 -1.429714 13 1 0 0.515867 -3.124589 0.529993 14 1 0 2.867373 0.104728 -1.969562 15 8 0 -0.754943 -0.806937 -1.255554 16 16 0 -1.627585 0.016549 -0.447264 17 8 0 -2.074229 1.360165 -0.564774 18 1 0 0.430656 2.675488 1.738406 19 1 0 2.674168 1.678672 -1.111900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370267 0.000000 3 C 2.477658 1.478584 0.000000 4 C 2.870129 2.511217 1.486962 0.000000 5 C 2.410616 2.773438 2.515704 1.483601 0.000000 6 C 1.430541 2.425621 2.886165 2.484865 1.371954 7 H 4.583668 3.462966 2.138542 2.777617 4.229678 8 H 1.090200 2.147304 3.465335 3.958201 3.384880 9 H 2.146412 1.091240 2.191344 3.486230 3.860799 10 C 3.666152 2.455505 1.341953 2.490330 3.777151 11 C 4.195007 3.773929 2.494325 1.341009 2.454005 12 H 3.408662 3.849876 3.486689 2.202374 1.091069 13 H 2.177192 3.395294 3.970393 3.470954 2.148833 14 H 4.844877 4.646650 3.492490 2.135637 2.716184 15 O 2.941759 2.931760 2.950386 2.525810 2.042973 16 S 2.852284 2.400000 2.744277 3.066581 3.025579 17 O 3.945702 3.068482 3.117644 3.737012 4.148465 18 H 4.036573 2.721943 2.135979 3.489386 4.651657 19 H 4.897215 4.229355 2.783794 2.137585 3.463455 6 7 8 9 10 6 C 0.000000 7 H 4.912354 0.000000 8 H 2.173080 5.517266 0.000000 9 H 3.423653 3.739542 2.495453 0.000000 10 C 4.213898 1.080081 4.538563 2.659970 0.000000 11 C 3.664019 2.733291 5.277541 4.662535 2.967233 12 H 2.151777 4.951768 4.294481 4.931038 4.662716 13 H 1.085480 5.982114 2.480156 4.304525 5.294003 14 H 4.025971 3.761118 5.903757 5.606677 4.047682 15 O 2.538225 4.600811 3.757360 3.755585 4.054801 16 S 3.156206 4.347366 3.517656 2.853244 3.616508 17 O 4.437101 4.086403 4.587362 3.153251 3.469063 18 H 4.868342 1.801316 4.724689 2.471193 1.080226 19 H 4.584976 2.126015 5.968458 4.950287 2.735000 11 12 13 14 15 11 C 0.000000 12 H 2.675183 0.000000 13 H 4.534693 2.507706 0.000000 14 H 1.080490 2.489766 4.712308 0.000000 15 O 3.439049 2.409645 3.189772 3.802909 0.000000 16 S 4.104669 3.697577 3.926343 4.746558 1.446709 17 O 4.534721 4.813904 5.293404 5.288571 2.629453 18 H 4.047458 5.605407 5.925236 5.127906 4.743071 19 H 1.080935 3.754045 5.515922 1.802834 4.237652 16 17 18 19 16 S 0.000000 17 O 1.420776 0.000000 18 H 4.010420 3.648172 0.000000 19 H 4.659343 4.790414 3.761812 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 -0.118044 -1.320080 1.570218 2 6 0 -0.223820 0.044251 1.499188 3 6 0 0.729737 0.836664 0.693569 4 6 0 1.437334 0.094742 -0.383424 5 6 0 1.076965 -1.337615 -0.523276 6 6 0 0.556370 -2.039873 0.534114 7 1 0 1.643587 2.749015 0.408694 8 1 0 -0.640282 -1.886530 2.341540 9 1 0 -0.818661 0.599857 2.226010 10 6 0 0.945190 2.134619 0.957635 11 6 0 2.361008 0.646595 -1.183793 12 1 0 1.413573 -1.843082 -1.429714 13 1 0 0.515867 -3.124589 0.529993 14 1 0 2.867373 0.104728 -1.969562 15 8 0 -0.754943 -0.806937 -1.255554 16 16 0 -1.627585 0.016549 -0.447264 17 8 0 -2.074229 1.360165 -0.564774 18 1 0 0.430657 2.675488 1.738406 19 1 0 2.674168 1.678672 -1.111900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2945030 1.0790104 0.9228854 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.223070849671 -2.494589319050 2.967281881557 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.422958147354 0.083622654533 2.833054634338 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.379003651819 1.581065947451 1.310655356889 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.716167991026 0.179036361646 -0.724566460146 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 2.035168881859 -2.527725994155 -0.988848439283 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.051386713331 -3.854801146169 1.009329076369 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.105928512505 5.194885357058 0.772319624783 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.209957801032 -3.565024543959 4.424869221826 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.547044577761 1.133565995273 4.206549161694 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.786151171893 4.033845371238 1.809667777895 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 4.461659038269 1.221887144224 -2.237044675398 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 2.671265677528 -3.482920285577 -2.701768015723 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 0.974846838620 -5.904617307033 1.001541514976 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 5.418550063107 0.197906775060 -3.721932889109 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -1.426635393407 -1.524889407569 -2.372653312420 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 -3.075689559873 0.031273845751 -0.845206576470 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.919724030695 2.570340235870 -1.067268294345 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 0.813822974002 5.055939795959 3.285111140394 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 5.053445956774 3.172229936486 -2.101186594526 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4161752952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.744446558002E-02 A.U. after 21 cycles NFock= 20 Conv=0.81D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.13D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.96D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.43D-05 Max=9.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.12D-05 Max=2.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.68D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.71D-07 Max=5.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.24D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.37D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.88D-09 Max=3.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17272 -1.10787 -1.08012 -1.01442 -0.99076 Alpha occ. eigenvalues -- -0.90109 -0.84464 -0.77005 -0.74206 -0.71756 Alpha occ. eigenvalues -- -0.63228 -0.60647 -0.59773 -0.58186 -0.54310 Alpha occ. eigenvalues -- -0.53845 -0.52669 -0.52230 -0.50947 -0.48990 Alpha occ. eigenvalues -- -0.47340 -0.45271 -0.44071 -0.43336 -0.42697 Alpha occ. eigenvalues -- -0.40182 -0.37432 -0.34672 -0.31201 Alpha virt. eigenvalues -- -0.03112 -0.01207 0.02318 0.02989 0.04322 Alpha virt. eigenvalues -- 0.08723 0.10641 0.13678 0.13854 0.15253 Alpha virt. eigenvalues -- 0.16548 0.17891 0.19102 0.19696 0.20771 Alpha virt. eigenvalues -- 0.21245 0.21381 0.21600 0.21981 0.22401 Alpha virt. eigenvalues -- 0.22683 0.22761 0.23789 0.28861 0.29791 Alpha virt. eigenvalues -- 0.30273 0.31062 0.33920 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17272 -1.10787 -1.08012 -1.01442 -0.99076 1 1 C 1S 0.08033 -0.25976 -0.21172 0.38952 -0.12467 2 1PX 0.00087 -0.03314 -0.03331 0.01929 0.04077 3 1PY 0.02978 -0.04942 -0.04986 -0.00016 -0.12366 4 1PZ -0.03039 0.07627 0.04563 -0.06031 -0.05274 5 2 C 1S 0.11294 -0.23974 -0.23646 0.16293 -0.34719 6 1PX -0.00004 -0.05723 -0.05689 -0.03250 -0.03512 7 1PY -0.00840 0.06088 0.02212 -0.17993 -0.05478 8 1PZ -0.04696 0.05151 0.03659 0.03065 0.00240 9 3 C 1S 0.10280 -0.24431 -0.28464 -0.28249 -0.33362 10 1PX -0.02795 0.00163 -0.00525 -0.09891 0.08500 11 1PY -0.02653 0.06560 0.03065 -0.13224 -0.11545 12 1PZ -0.01093 0.01531 0.00564 0.07344 -0.14126 13 4 C 1S 0.07754 -0.26605 -0.27039 -0.33425 0.27973 14 1PX -0.03256 0.04311 0.01271 -0.08277 0.09299 15 1PY -0.00476 0.03375 0.00102 -0.14632 -0.12223 16 1PZ 0.01552 -0.03363 -0.03563 0.04758 -0.14518 17 5 C 1S 0.06532 -0.27113 -0.20927 0.08712 0.38541 18 1PX -0.02241 0.04001 -0.01133 -0.07933 0.03248 19 1PY 0.02342 -0.04344 -0.03661 -0.12439 0.02275 20 1PZ 0.02163 -0.07185 -0.06424 0.10157 0.00352 21 6 C 1S 0.06207 -0.25716 -0.19455 0.33731 0.19307 22 1PX -0.00961 0.01083 -0.00716 -0.04763 0.06653 23 1PY 0.03507 -0.10238 -0.07481 0.05840 0.02185 24 1PZ -0.00302 0.01573 -0.00053 0.04728 -0.11672 25 7 H 1S 0.01046 -0.03403 -0.05537 -0.13880 -0.10744 26 8 H 1S 0.02122 -0.07643 -0.06409 0.15233 -0.05352 27 9 H 1S 0.03796 -0.06627 -0.08119 0.04613 -0.16406 28 10 C 1S 0.03586 -0.09745 -0.15283 -0.30589 -0.34236 29 1PX -0.00978 0.00660 0.01021 -0.01002 0.04852 30 1PY -0.02464 0.06169 0.07851 0.09059 0.10663 31 1PZ -0.00658 0.01371 0.01732 0.04928 -0.01331 32 11 C 1S 0.02184 -0.11347 -0.14472 -0.35804 0.28395 33 1PX -0.01476 0.04859 0.05078 0.08167 -0.05464 34 1PY -0.00549 0.03000 0.02731 0.01865 -0.08640 35 1PZ 0.01016 -0.04168 -0.05020 -0.08002 0.02760 36 12 H 1S 0.01549 -0.08422 -0.06558 0.01217 0.17549 37 13 H 1S 0.01453 -0.07388 -0.05609 0.12699 0.07728 38 14 H 1S 0.00604 -0.03812 -0.04787 -0.12443 0.13179 39 15 O 1S 0.40376 -0.34148 0.52810 -0.07177 0.01994 40 1PX -0.12405 0.01314 -0.13612 0.01974 0.04518 41 1PY 0.15713 -0.03027 0.09622 -0.02822 -0.01362 42 1PZ 0.12517 -0.09139 0.08178 0.00986 0.00239 43 16 S 1S 0.62175 0.06697 0.09582 0.00487 -0.00942 44 1PX 0.08357 -0.19332 0.15174 -0.01877 -0.02834 45 1PY 0.12803 0.29016 -0.26273 0.01573 0.02369 46 1PZ -0.14208 0.02240 -0.15857 0.04364 -0.03694 47 1D 0 -0.03837 -0.02481 0.01473 -0.00220 -0.00825 48 1D+1 -0.02877 0.01753 -0.03896 0.00754 -0.00197 49 1D-1 0.02497 -0.02252 0.03890 -0.00676 -0.00431 50 1D+2 -0.04556 -0.04188 0.02163 -0.00376 -0.00563 51 1D-2 -0.07483 -0.00952 -0.01848 -0.00032 -0.00619 52 17 O 1S 0.46009 0.46614 -0.32022 0.04241 0.07750 53 1PX 0.10234 0.03775 -0.02026 -0.00058 -0.00239 54 1PY -0.24290 -0.15423 0.07378 -0.01099 -0.01693 55 1PZ 0.00245 0.01532 -0.03269 0.00794 -0.00989 56 18 H 1S 0.01261 -0.03044 -0.05192 -0.10057 -0.14985 57 19 H 1S 0.00754 -0.03789 -0.05375 -0.15434 0.08003 6 7 8 9 10 O O O O O Eigenvalues -- -0.90109 -0.84464 -0.77005 -0.74206 -0.71756 1 1 C 1S 0.28534 0.28075 -0.07338 -0.13690 0.20475 2 1PX -0.08674 0.01824 -0.08635 0.01694 -0.11005 3 1PY 0.14310 -0.23802 0.18976 -0.00400 0.00711 4 1PZ 0.10064 -0.01721 0.09072 -0.08380 0.12898 5 2 C 1S 0.27220 -0.23688 0.27560 0.03003 -0.13681 6 1PX -0.05697 -0.04512 -0.12916 -0.04283 -0.10251 7 1PY -0.16481 -0.12203 0.05900 0.10150 -0.23570 8 1PZ 0.06750 0.06652 0.15943 -0.07338 0.07941 9 3 C 1S -0.14291 -0.14154 -0.22384 -0.00022 -0.19943 10 1PX -0.02956 0.10535 -0.16129 -0.07998 0.12370 11 1PY -0.17005 0.25158 0.13184 -0.00249 0.08111 12 1PZ -0.02333 -0.00119 0.23041 0.03303 -0.11204 13 4 C 1S 0.12836 -0.15391 -0.23087 -0.08852 0.18683 14 1PX 0.13911 0.15986 0.12443 0.03662 -0.02924 15 1PY 0.11019 0.15965 -0.17689 0.03098 -0.18197 16 1PZ -0.11652 -0.09671 -0.21942 -0.01575 -0.05345 17 5 C 1S -0.31751 -0.19197 0.26454 -0.00336 0.13895 18 1PX 0.05773 -0.04471 0.05000 0.01187 0.11161 19 1PY 0.14226 -0.14260 -0.12778 -0.10794 0.21524 20 1PZ -0.07198 0.05797 -0.15449 0.07384 -0.10793 21 6 C 1S -0.27289 0.30474 -0.09438 0.11520 -0.23419 22 1PX -0.09756 -0.10288 0.09311 0.04011 -0.02775 23 1PY 0.01850 -0.09151 -0.00410 -0.05292 0.12997 24 1PZ 0.18567 0.16379 -0.19412 -0.06191 0.06549 25 7 H 1S -0.12743 0.20226 0.08369 -0.03230 0.20447 26 8 H 1S 0.14869 0.18651 -0.02950 -0.10239 0.18063 27 9 H 1S 0.11638 -0.10048 0.24839 0.03069 -0.06919 28 10 C 1S -0.32526 0.31694 0.18187 -0.04016 0.24218 29 1PX 0.01482 0.04935 -0.05396 -0.02880 0.07157 30 1PY 0.03496 0.08083 0.13437 -0.01141 0.20935 31 1PZ -0.00057 -0.01823 0.11179 0.00879 -0.00111 32 11 C 1S 0.36896 0.27047 0.17514 0.10473 -0.22938 33 1PX -0.01951 0.05515 0.11276 0.05892 -0.13913 34 1PY -0.01561 0.07737 -0.03817 0.03553 -0.13890 35 1PZ 0.01434 -0.02490 -0.14412 -0.04637 0.09257 36 12 H 1S -0.13528 -0.08098 0.24324 -0.00930 0.07637 37 13 H 1S -0.13169 0.19155 -0.04216 0.08270 -0.18611 38 14 H 1S 0.16285 0.12797 0.18602 0.07559 -0.14957 39 15 O 1S -0.03822 0.03897 0.08841 -0.47769 -0.17248 40 1PX -0.04513 -0.06768 0.06264 -0.18788 -0.03515 41 1PY 0.02662 -0.00664 -0.05213 0.14394 0.07330 42 1PZ -0.00557 -0.02049 -0.01873 0.16935 0.05787 43 16 S 1S 0.03405 -0.00894 -0.03526 0.48624 0.17931 44 1PX 0.00691 -0.04199 -0.00309 -0.00030 -0.02050 45 1PY -0.01656 -0.02011 0.00580 -0.04891 -0.01653 46 1PZ 0.02742 -0.05468 0.03691 0.06570 -0.00073 47 1D 0 0.00670 -0.00056 0.00068 0.00718 0.00060 48 1D+1 0.00099 -0.00669 0.00309 0.00416 -0.00151 49 1D-1 0.00159 0.00482 -0.00115 0.00240 -0.00523 50 1D+2 0.00237 -0.00838 -0.00184 0.00796 0.00375 51 1D-2 0.00183 -0.00751 -0.00021 0.01060 0.00030 52 17 O 1S -0.04100 0.03315 0.04072 -0.47757 -0.16669 53 1PX -0.00042 -0.01515 -0.00565 0.08152 0.02204 54 1PY -0.00287 -0.00414 0.01749 -0.23399 -0.10322 55 1PZ 0.00642 -0.01574 0.01583 0.03972 0.00060 56 18 H 1S -0.14360 0.14844 0.18709 -0.01135 0.15931 57 19 H 1S 0.15356 0.18204 0.08145 0.07613 -0.19829 11 12 13 14 15 O O O O O Eigenvalues -- -0.63228 -0.60647 -0.59773 -0.58186 -0.54310 1 1 C 1S -0.02831 -0.03025 -0.17388 -0.03691 -0.01096 2 1PX 0.14686 -0.15806 0.08408 -0.14842 -0.09244 3 1PY 0.22938 0.24129 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1.01376 25 7 H 1S 0.84051 26 8 H 1S 0.86117 27 9 H 1S 0.83474 28 10 C 1S 1.12287 29 1PX 1.09082 30 1PY 1.03425 31 1PZ 1.10153 32 11 C 1S 1.12359 33 1PX 1.03161 34 1PY 1.12553 35 1PZ 1.05116 36 12 H 1S 0.85391 37 13 H 1S 0.83770 38 14 H 1S 0.84251 39 15 O 1S 1.88475 40 1PX 1.52108 41 1PY 1.55921 42 1PZ 1.64177 43 16 S 1S 1.88847 44 1PX 0.79045 45 1PY 0.80112 46 1PZ 0.86573 47 1D 0 0.06724 48 1D+1 0.04294 49 1D-1 0.09358 50 1D+2 0.10560 51 1D-2 0.18154 52 17 O 1S 1.87356 53 1PX 1.56700 54 1PY 1.48280 55 1PZ 1.68092 56 18 H 1S 0.83963 57 19 H 1S 0.84031 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.034785 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.300647 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.946842 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.996930 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.944604 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.296602 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.840508 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861170 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.834737 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.349473 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.331899 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853905 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.837700 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842509 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.606810 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.836665 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.604276 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839629 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.840309 Mulliken charges: 1 1 C -0.034785 2 C -0.300647 3 C 0.053158 4 C 0.003070 5 C 0.055396 6 C -0.296602 7 H 0.159492 8 H 0.138830 9 H 0.165263 10 C -0.349473 11 C -0.331899 12 H 0.146095 13 H 0.162300 14 H 0.157491 15 O -0.606810 16 S 1.163335 17 O -0.604276 18 H 0.160371 19 H 0.159691 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.104046 2 C -0.135384 3 C 0.053158 4 C 0.003070 5 C 0.201491 6 C -0.134303 10 C -0.029609 11 C -0.014717 15 O -0.606810 16 S 1.163335 17 O -0.604276 APT charges: 1 1 C -0.034785 2 C -0.300647 3 C 0.053158 4 C 0.003070 5 C 0.055396 6 C -0.296602 7 H 0.159492 8 H 0.138830 9 H 0.165263 10 C -0.349473 11 C -0.331899 12 H 0.146095 13 H 0.162300 14 H 0.157491 15 O -0.606810 16 S 1.163335 17 O -0.604276 18 H 0.160371 19 H 0.159691 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.104046 2 C -0.135384 3 C 0.053158 4 C 0.003070 5 C 0.201491 6 C -0.134303 10 C -0.029609 11 C -0.014717 15 O -0.606810 16 S 1.163335 17 O -0.604276 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5643 Y= -0.8948 Z= 1.5394 Tot= 1.8679 N-N= 3.484161752952D+02 E-N=-6.251720965037D+02 KE=-3.454230880180D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172717 -0.922345 2 O -1.107875 -1.004415 3 O -1.080117 -0.966612 4 O -1.014421 -1.024076 5 O -0.990757 -1.005520 6 O -0.901090 -0.912080 7 O -0.844637 -0.860703 8 O -0.770051 -0.776785 9 O -0.742055 -0.630190 10 O -0.717559 -0.717691 11 O -0.632276 -0.629518 12 O -0.606467 -0.580841 13 O -0.597727 -0.614123 14 O -0.581858 -0.481411 15 O -0.543097 -0.392431 16 O -0.538450 -0.439269 17 O -0.526686 -0.519005 18 O -0.522296 -0.455242 19 O -0.509466 -0.530436 20 O -0.489898 -0.485904 21 O -0.473402 -0.395660 22 O -0.452710 -0.440735 23 O -0.440713 -0.374806 24 O -0.433360 -0.345840 25 O -0.426972 -0.389765 26 O -0.401819 -0.394807 27 O -0.374320 -0.362748 28 O -0.346719 -0.272889 29 O -0.312014 -0.345306 30 V -0.031116 -0.286335 31 V -0.012072 -0.171931 32 V 0.023184 -0.102307 33 V 0.029889 -0.277102 34 V 0.043223 -0.253415 35 V 0.087230 -0.230891 36 V 0.106406 -0.041934 37 V 0.136780 -0.221185 38 V 0.138541 -0.223387 39 V 0.152529 -0.240515 40 V 0.165478 -0.188899 41 V 0.178906 -0.210352 42 V 0.191022 -0.241458 43 V 0.196955 -0.217593 44 V 0.207713 -0.197953 45 V 0.212449 -0.241670 46 V 0.213809 -0.221959 47 V 0.216004 -0.232058 48 V 0.219806 -0.230999 49 V 0.224015 -0.241057 50 V 0.226831 -0.236402 51 V 0.227613 -0.241885 52 V 0.237891 -0.249794 53 V 0.288613 -0.064172 54 V 0.297914 -0.127099 55 V 0.302727 -0.102692 56 V 0.310624 -0.108222 57 V 0.339203 -0.047422 Total kinetic energy from orbitals=-3.454230880180D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 65.711 -17.340 120.761 -24.587 4.886 70.319 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 0.000001857 -0.000009540 0.000005831 2 6 0.004198626 0.000081508 0.005829569 3 6 0.000005235 0.000006501 -0.000007811 4 6 0.000003583 0.000010458 0.000007101 5 6 0.009197326 -0.002670840 0.003647248 6 6 -0.000009659 -0.000002545 0.000013400 7 1 -0.000001576 0.000000197 0.000001803 8 1 -0.000007150 -0.000002775 -0.000005695 9 1 0.000002943 0.000005662 0.000003246 10 6 0.000001811 -0.000003646 -0.000005274 11 6 0.000002409 0.000004062 0.000003281 12 1 0.000000333 0.000001472 0.000006708 13 1 0.000013863 -0.000003417 0.000003679 14 1 0.000001290 -0.000002677 -0.000001578 15 8 -0.009228196 0.002683572 -0.003643396 16 16 -0.004180269 -0.000082732 -0.005871089 17 8 -0.000000463 -0.000014017 0.000011110 18 1 -0.000000545 0.000002141 0.000002212 19 1 -0.000001420 -0.000003384 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.009228196 RMS 0.002347951 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019470502 RMS 0.003375470 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01635 0.00164 0.00622 0.01042 0.01185 Eigenvalues --- 0.01683 0.01813 0.01929 0.01995 0.02094 Eigenvalues --- 0.02314 0.02843 0.03360 0.03952 0.04440 Eigenvalues --- 0.04527 0.06538 0.07866 0.08099 0.08540 Eigenvalues --- 0.08596 0.10179 0.10481 0.10687 0.10807 Eigenvalues --- 0.10937 0.13678 0.14334 0.14906 0.15600 Eigenvalues --- 0.17929 0.18710 0.26033 0.26386 0.26849 Eigenvalues --- 0.26899 0.27292 0.27932 0.27988 0.28054 Eigenvalues --- 0.32157 0.37012 0.37493 0.39354 0.46018 Eigenvalues --- 0.50320 0.58251 0.61063 0.72942 0.75584 Eigenvalues --- 0.77292 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 D21 1 -0.76000 0.22356 -0.21788 0.21398 -0.19185 D10 D3 D32 D24 R18 1 0.18992 -0.18569 0.17218 -0.16199 0.11782 RFO step: Lambda0=7.299977486D-03 Lambda=-2.53741357D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.778 Iteration 1 RMS(Cart)= 0.05384843 RMS(Int)= 0.00824848 Iteration 2 RMS(Cart)= 0.01181538 RMS(Int)= 0.00075623 Iteration 3 RMS(Cart)= 0.00002588 RMS(Int)= 0.00075607 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58943 -0.00014 0.00000 0.02543 0.02549 2.61492 R2 2.70333 0.00095 0.00000 -0.03250 -0.03248 2.67085 R3 2.06018 0.00000 0.00000 0.00051 0.00051 2.06069 R4 2.79412 0.00054 0.00000 0.00129 0.00130 2.79542 R5 2.06214 0.00000 0.00000 -0.00175 -0.00175 2.06040 R6 2.80995 0.00132 0.00000 0.00014 0.00012 2.81007 R7 2.53592 0.00000 0.00000 -0.00125 -0.00125 2.53468 R8 2.80360 0.00069 0.00000 0.00877 0.00875 2.81235 R9 2.53414 0.00000 0.00000 -0.00190 -0.00190 2.53224 R10 2.59262 0.00113 0.00000 0.03281 0.03277 2.62539 R11 2.06182 -0.00001 0.00000 -0.00013 -0.00013 2.06169 R12 3.86066 0.01610 0.00000 -0.27100 -0.27100 3.58966 R13 2.05126 0.00000 0.00000 -0.00185 -0.00185 2.04941 R14 2.04106 0.00000 0.00000 -0.00093 -0.00093 2.04013 R15 2.04133 0.00000 0.00000 -0.00046 -0.00046 2.04087 R16 2.04183 0.00000 0.00000 0.00020 0.00020 2.04203 R17 2.04267 0.00000 0.00000 0.00114 0.00114 2.04381 R18 2.73388 -0.00081 0.00000 0.03667 0.03667 2.77056 R19 2.68488 -0.00001 0.00000 0.00856 0.00856 2.69344 A1 2.09420 0.00030 0.00000 -0.00478 -0.00643 2.08777 A2 2.11417 -0.00001 0.00000 -0.00957 -0.00878 2.10540 A3 2.06784 -0.00014 0.00000 0.01307 0.01386 2.08170 A4 2.10838 -0.00089 0.00000 -0.02150 -0.02462 2.08377 A5 2.11122 0.00059 0.00000 -0.00612 -0.00699 2.10423 A6 2.02816 0.00049 0.00000 0.00177 0.00076 2.02892 A7 2.01987 0.00069 0.00000 -0.00936 -0.01093 2.00894 A8 2.11143 -0.00037 0.00000 0.00762 0.00840 2.11983 A9 2.15162 -0.00035 0.00000 0.00180 0.00258 2.15420 A10 2.02017 0.00097 0.00000 -0.00846 -0.01005 2.01012 A11 2.15884 -0.00054 0.00000 0.00695 0.00774 2.16658 A12 2.10407 -0.00045 0.00000 0.00153 0.00233 2.10640 A13 2.11029 -0.00255 0.00000 -0.02779 -0.03144 2.07885 A14 2.03829 0.00130 0.00000 0.00976 0.00866 2.04695 A15 1.57161 0.00416 0.00000 0.06909 0.07000 1.64160 A16 2.11791 0.00077 0.00000 -0.00097 -0.00180 2.11611 A17 1.63981 0.00507 0.00000 0.03875 0.03988 1.67970 A18 1.67016 -0.00700 0.00000 -0.01126 -0.01172 1.65844 A19 2.07094 0.00174 0.00000 -0.01145 -0.01327 2.05767 A20 2.08055 -0.00036 0.00000 0.01837 0.01912 2.09968 A21 2.12086 -0.00111 0.00000 -0.00996 -0.00915 2.11171 A22 2.15795 0.00000 0.00000 0.00071 0.00071 2.15866 A23 2.15321 0.00000 0.00000 -0.00123 -0.00123 2.15197 A24 1.97200 0.00000 0.00000 0.00052 0.00052 1.97252 A25 2.15371 0.00000 0.00000 0.00190 0.00190 2.15562 A26 2.15649 0.00000 0.00000 -0.00247 -0.00247 2.15402 A27 1.97298 0.00000 0.00000 0.00057 0.00057 1.97355 A28 2.08113 0.01947 0.00000 0.03029 0.03029 2.11142 A29 2.32090 0.00003 0.00000 -0.03422 -0.03422 2.28668 D1 -0.40095 0.00146 0.00000 -0.10371 -0.10332 -0.50427 D2 3.03417 0.00063 0.00000 0.00062 0.00043 3.03459 D3 2.86923 0.00001 0.00000 -0.09302 -0.09269 2.77654 D4 0.02116 -0.00083 0.00000 0.01132 0.01106 0.03222 D5 -0.00944 -0.00093 0.00000 -0.02138 -0.02142 -0.03086 D6 -2.99583 -0.00276 0.00000 0.00122 0.00142 -2.99442 D7 3.00696 0.00049 0.00000 -0.03341 -0.03354 2.97341 D8 0.02056 -0.00134 0.00000 -0.01081 -0.01070 0.00986 D9 0.38106 -0.00164 0.00000 0.11303 0.11265 0.49371 D10 -2.73663 -0.00037 0.00000 0.11056 0.11034 -2.62628 D11 -3.04070 -0.00081 0.00000 0.01240 0.01225 -3.02845 D12 0.12480 0.00046 0.00000 0.00993 0.00994 0.13474 D13 0.01732 0.00137 0.00000 -0.00699 -0.00690 0.01042 D14 -3.10846 0.00277 0.00000 -0.00858 -0.00835 -3.11681 D15 3.13439 0.00007 0.00000 -0.00438 -0.00445 3.12994 D16 0.00862 0.00146 0.00000 -0.00596 -0.00591 0.00271 D17 3.12238 -0.00068 0.00000 0.00445 0.00436 3.12674 D18 -0.02784 -0.00068 0.00000 0.00352 0.00343 -0.02442 D19 0.00655 0.00068 0.00000 0.00194 0.00203 0.00858 D20 3.13951 0.00068 0.00000 0.00101 0.00110 3.14061 D21 -0.41704 -0.00031 0.00000 -0.11257 -0.11171 -0.52875 D22 2.91727 0.00232 0.00000 -0.00419 -0.00375 2.91352 D23 1.23471 0.00798 0.00000 -0.02723 -0.02771 1.20700 D24 2.70927 -0.00166 0.00000 -0.11099 -0.11025 2.59902 D25 -0.23961 0.00097 0.00000 -0.00260 -0.00229 -0.24190 D26 -1.92216 0.00663 0.00000 -0.02564 -0.02625 -1.94842 D27 -3.13390 -0.00072 0.00000 0.00015 0.00008 -3.13382 D28 0.00484 -0.00072 0.00000 0.00217 0.00210 0.00693 D29 0.02424 0.00072 0.00000 -0.00143 -0.00136 0.02289 D30 -3.12021 0.00072 0.00000 0.00059 0.00067 -3.11954 D31 0.42504 0.00022 0.00000 0.13030 0.12956 0.55459 D32 -2.87550 0.00217 0.00000 0.10977 0.10917 -2.76633 D33 -2.91811 -0.00249 0.00000 0.01793 0.01816 -2.89996 D34 0.06454 -0.00054 0.00000 -0.00259 -0.00223 0.06231 D35 -1.18811 -0.00746 0.00000 0.02879 0.02908 -1.15902 D36 1.79454 -0.00551 0.00000 0.00827 0.00870 1.80324 D37 -1.02078 0.00163 0.00000 0.07398 0.07333 -0.94745 D38 1.09101 -0.00038 0.00000 0.05335 0.05405 1.14506 D39 -3.06167 0.00021 0.00000 0.05699 0.05694 -3.00472 D40 1.92962 0.00000 0.00000 -0.11075 -0.11075 1.81887 Item Value Threshold Converged? Maximum Force 0.019471 0.000450 NO RMS Force 0.003375 0.000300 NO Maximum Displacement 0.184402 0.001800 NO RMS Displacement 0.055918 0.001200 NO Predicted change in Energy= 2.909353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099165 -1.315899 1.572503 2 6 0 -0.274997 0.051548 1.454382 3 6 0 0.709884 0.846702 0.688886 4 6 0 1.406595 0.110170 -0.398939 5 6 0 0.998498 -1.311584 -0.562954 6 6 0 0.571433 -2.024871 0.550140 7 1 0 1.678444 2.739305 0.463796 8 1 0 -0.582096 -1.870671 2.377570 9 1 0 -0.874877 0.598322 2.182371 10 6 0 0.958607 2.130041 0.989295 11 6 0 2.350450 0.645786 -1.184977 12 1 0 1.315992 -1.821080 -1.473939 13 1 0 0.596923 -3.109004 0.562189 14 1 0 2.845456 0.102957 -1.977433 15 8 0 -0.734870 -0.880162 -1.209226 16 16 0 -1.627357 -0.001624 -0.446905 17 8 0 -1.989848 1.362582 -0.644477 18 1 0 0.450704 2.663248 1.779290 19 1 0 2.694487 1.666872 -1.091468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383756 0.000000 3 C 2.472283 1.479272 0.000000 4 C 2.861392 2.503195 1.487027 0.000000 5 C 2.401054 2.747647 2.511693 1.488230 0.000000 6 C 1.413354 2.417770 2.878255 2.481258 1.389295 7 H 4.564406 3.467164 2.137924 2.780389 4.233940 8 H 1.090471 2.154417 3.450360 3.948116 3.384898 9 H 2.153581 1.090314 2.191725 3.479449 3.833286 10 C 3.651508 2.461344 1.341292 2.491538 3.775692 11 C 4.177621 3.769921 2.498636 1.340001 2.458859 12 H 3.396864 3.822701 3.487440 2.212139 1.091000 13 H 2.172671 3.397844 3.959347 3.455780 2.158223 14 H 4.825556 4.638666 3.496153 2.135888 2.722670 15 O 2.886521 2.859086 2.944861 2.494633 1.899568 16 S 2.853190 2.333794 2.733565 3.036389 2.936763 17 O 3.957770 3.010770 3.054922 3.628312 4.010988 18 H 4.022278 2.730051 2.134477 3.489500 4.646017 19 H 4.878335 4.231839 2.789442 2.135787 3.467983 6 7 8 9 10 6 C 0.000000 7 H 4.891861 0.000000 8 H 2.166543 5.479457 0.000000 9 H 3.411324 3.749234 2.493943 0.000000 10 C 4.195956 1.079592 4.506303 2.670440 0.000000 11 C 3.648005 2.748248 5.255865 4.663048 2.977868 12 H 2.166285 4.968229 4.294102 4.901225 4.669754 13 H 1.084500 5.948285 2.493825 4.305282 5.268854 14 H 4.010917 3.777810 5.882973 5.602699 4.058417 15 O 2.472276 4.660861 3.724185 3.702492 4.094225 16 S 3.149968 4.389805 3.544512 2.799866 3.646076 17 O 4.411588 4.071855 4.644186 3.133420 3.457107 18 H 4.848076 1.801015 4.688393 2.486675 1.079984 19 H 4.564121 2.145065 5.940070 4.959856 2.749069 11 12 13 14 15 11 C 0.000000 12 H 2.690545 0.000000 13 H 4.497321 2.514284 0.000000 14 H 1.080593 2.508922 4.671432 0.000000 15 O 3.442137 2.271878 3.143138 3.791491 0.000000 16 S 4.097174 3.609504 3.952405 4.728585 1.466116 17 O 4.432169 4.663935 5.304952 5.171421 2.631314 18 H 4.057839 5.607264 5.900983 5.138374 4.784617 19 H 1.081536 3.769926 5.472052 1.803761 4.273376 16 17 18 19 16 S 0.000000 17 O 1.425305 0.000000 18 H 4.046705 3.677318 0.000000 19 H 4.677358 4.715442 3.777377 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 -0.185948 -1.289332 1.588506 2 6 0 -0.252408 0.087094 1.462748 3 6 0 0.784181 0.795523 0.680536 4 6 0 1.406301 -0.001441 -0.409905 5 6 0 0.883045 -1.386623 -0.559248 6 6 0 0.413145 -2.056321 0.563622 7 1 0 1.899357 2.602426 0.431128 8 1 0 -0.702413 -1.798412 2.402894 9 1 0 -0.797585 0.684912 2.193625 10 6 0 1.139059 2.056431 0.969046 11 6 0 2.380842 0.451485 -1.210362 12 1 0 1.147605 -1.925627 -1.470162 13 1 0 0.351333 -3.138884 0.583026 14 1 0 2.821047 -0.134337 -2.004537 15 8 0 -0.817477 -0.820756 -1.188833 16 16 0 -1.627147 0.131551 -0.422646 17 8 0 -1.880852 1.519316 -0.625706 18 1 0 0.685197 2.633687 1.760974 19 1 0 2.807128 1.442046 -1.127966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2935472 1.1018001 0.9382383 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 349.6837177000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Exo\altexo_Min_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999168 0.006611 -0.003612 0.040082 Ang= 4.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.968616587301E-02 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000725624 -0.004504057 -0.001878601 2 6 -0.000459322 0.003693441 0.000291206 3 6 0.000209853 0.000231881 -0.000153623 4 6 0.000656221 0.001034898 -0.000744188 5 6 0.001715834 0.002093686 -0.002343651 6 6 -0.003491344 -0.001832530 0.004635056 7 1 -0.000052343 0.000009487 -0.000025866 8 1 0.000281277 -0.000026640 0.000058248 9 1 -0.000043373 0.000037063 0.000076405 10 6 -0.000046815 -0.000065744 -0.000181149 11 6 -0.000144352 -0.000037437 0.000168701 12 1 0.000780634 -0.000405190 -0.000187001 13 1 0.000204410 -0.000008010 0.000329126 14 1 0.000000204 -0.000000612 0.000008832 15 8 0.001552485 -0.002205030 -0.003488144 16 16 -0.001784856 0.001603286 0.003313875 17 8 -0.000091093 0.000392722 0.000142685 18 1 0.000017619 -0.000022573 -0.000004847 19 1 -0.000030662 0.000011359 -0.000017065 ------------------------------------------------------------------- Cartesian Forces: Max 0.004635056 RMS 0.001497456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004558760 RMS 0.000976356 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03765 0.00167 0.00732 0.01061 0.01269 Eigenvalues --- 0.01688 0.01812 0.01929 0.01994 0.02113 Eigenvalues --- 0.02320 0.02840 0.03359 0.04028 0.04439 Eigenvalues --- 0.04535 0.06531 0.07856 0.08121 0.08540 Eigenvalues --- 0.08596 0.10165 0.10456 0.10685 0.10803 Eigenvalues --- 0.10916 0.13641 0.14331 0.14905 0.15584 Eigenvalues --- 0.17924 0.18683 0.26032 0.26387 0.26849 Eigenvalues --- 0.26898 0.27289 0.27932 0.27983 0.28053 Eigenvalues --- 0.32137 0.36970 0.37457 0.39350 0.46010 Eigenvalues --- 0.50321 0.58184 0.61012 0.72945 0.75584 Eigenvalues --- 0.77292 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 D3 1 -0.76356 0.21403 -0.20725 0.19619 -0.18356 D10 D21 D32 R18 D24 1 0.17851 -0.17330 0.16758 0.14884 -0.14709 RFO step: Lambda0=4.608934299D-05 Lambda=-3.43748394D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01664898 RMS(Int)= 0.00022973 Iteration 2 RMS(Cart)= 0.00040624 RMS(Int)= 0.00001202 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00001202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61492 0.00387 0.00000 0.00615 0.00615 2.62107 R2 2.67085 -0.00202 0.00000 -0.00629 -0.00628 2.66457 R3 2.06069 -0.00007 0.00000 -0.00003 -0.00003 2.06066 R4 2.79542 0.00054 0.00000 0.00038 0.00038 2.79580 R5 2.06040 0.00009 0.00000 0.00019 0.00019 2.06059 R6 2.81007 0.00008 0.00000 0.00004 0.00003 2.81011 R7 2.53468 -0.00014 0.00000 0.00002 0.00002 2.53470 R8 2.81235 0.00092 0.00000 -0.00037 -0.00037 2.81198 R9 2.53224 -0.00023 0.00000 -0.00022 -0.00022 2.53202 R10 2.62539 0.00456 0.00000 0.00642 0.00642 2.63181 R11 2.06169 0.00057 0.00000 0.00157 0.00157 2.06326 R12 3.58966 0.00026 0.00000 0.02923 0.02923 3.61890 R13 2.04941 0.00002 0.00000 -0.00036 -0.00036 2.04905 R14 2.04013 -0.00002 0.00000 -0.00001 -0.00001 2.04012 R15 2.04087 -0.00002 0.00000 0.00010 0.00010 2.04098 R16 2.04203 -0.00001 0.00000 0.00002 0.00002 2.04204 R17 2.04381 0.00000 0.00000 0.00004 0.00004 2.04384 R18 2.77056 0.00414 0.00000 0.00883 0.00883 2.77938 R19 2.69344 0.00038 0.00000 0.00197 0.00197 2.69540 A1 2.08777 0.00023 0.00000 0.00177 0.00175 2.08952 A2 2.10540 -0.00001 0.00000 -0.00248 -0.00249 2.10290 A3 2.08170 -0.00019 0.00000 0.00194 0.00193 2.08364 A4 2.08377 0.00020 0.00000 0.00296 0.00293 2.08670 A5 2.10423 -0.00006 0.00000 -0.00157 -0.00156 2.10267 A6 2.02892 -0.00006 0.00000 0.00011 0.00012 2.02904 A7 2.00894 0.00020 0.00000 0.00198 0.00195 2.01088 A8 2.11983 0.00002 0.00000 -0.00070 -0.00069 2.11915 A9 2.15420 -0.00021 0.00000 -0.00122 -0.00120 2.15299 A10 2.01012 -0.00009 0.00000 -0.00057 -0.00060 2.00952 A11 2.16658 -0.00005 0.00000 0.00007 0.00009 2.16666 A12 2.10640 0.00014 0.00000 0.00047 0.00048 2.10689 A13 2.07885 0.00048 0.00000 0.00522 0.00520 2.08405 A14 2.04695 -0.00050 0.00000 -0.00169 -0.00168 2.04527 A15 1.64160 0.00000 0.00000 -0.00724 -0.00723 1.63437 A16 2.11611 0.00009 0.00000 -0.00410 -0.00410 2.11201 A17 1.67970 -0.00121 0.00000 -0.00192 -0.00190 1.67780 A18 1.65844 0.00099 0.00000 0.01094 0.01094 1.66938 A19 2.05767 -0.00069 0.00000 0.00002 -0.00002 2.05764 A20 2.09968 0.00015 0.00000 0.00243 0.00239 2.10207 A21 2.11171 0.00057 0.00000 0.00025 0.00021 2.11192 A22 2.15866 0.00001 0.00000 0.00012 0.00012 2.15878 A23 2.15197 -0.00001 0.00000 -0.00011 -0.00011 2.15186 A24 1.97252 0.00000 0.00000 -0.00002 -0.00002 1.97250 A25 2.15562 0.00000 0.00000 0.00009 0.00009 2.15571 A26 2.15402 -0.00001 0.00000 -0.00014 -0.00014 2.15388 A27 1.97355 0.00001 0.00000 0.00004 0.00004 1.97359 A28 2.11142 -0.00400 0.00000 -0.01456 -0.01456 2.09687 A29 2.28668 0.00041 0.00000 -0.00566 -0.00566 2.28102 D1 -0.50427 0.00037 0.00000 0.00958 0.00958 -0.49469 D2 3.03459 0.00013 0.00000 0.00524 0.00524 3.03983 D3 2.77654 0.00007 0.00000 -0.00083 -0.00083 2.77572 D4 0.03222 -0.00017 0.00000 -0.00517 -0.00516 0.02705 D5 -0.03086 0.00001 0.00000 0.00579 0.00579 -0.02507 D6 -2.99442 -0.00025 0.00000 -0.01111 -0.01113 -3.00555 D7 2.97341 0.00032 0.00000 0.01571 0.01572 2.98913 D8 0.00986 0.00006 0.00000 -0.00120 -0.00120 0.00866 D9 0.49371 -0.00018 0.00000 -0.01508 -0.01508 0.47863 D10 -2.62628 -0.00031 0.00000 -0.01802 -0.01802 -2.64431 D11 -3.02845 0.00005 0.00000 -0.01133 -0.01133 -3.03978 D12 0.13474 -0.00009 0.00000 -0.01427 -0.01427 0.12047 D13 0.01042 -0.00020 0.00000 0.00589 0.00589 0.01631 D14 -3.11681 -0.00025 0.00000 0.00806 0.00805 -3.10876 D15 3.12994 -0.00005 0.00000 0.00891 0.00891 3.13885 D16 0.00271 -0.00011 0.00000 0.01107 0.01107 0.01378 D17 3.12674 0.00013 0.00000 0.00397 0.00397 3.13071 D18 -0.02442 0.00009 0.00000 0.00263 0.00262 -0.02179 D19 0.00858 -0.00003 0.00000 0.00074 0.00074 0.00932 D20 3.14061 -0.00006 0.00000 -0.00060 -0.00060 3.14001 D21 -0.52875 0.00035 0.00000 0.00763 0.00764 -0.52111 D22 2.91352 0.00008 0.00000 0.01043 0.01043 2.92395 D23 1.20700 -0.00097 0.00000 0.00210 0.00209 1.20909 D24 2.59902 0.00041 0.00000 0.00555 0.00555 2.60458 D25 -0.24190 0.00013 0.00000 0.00834 0.00834 -0.23355 D26 -1.94842 -0.00092 0.00000 0.00001 0.00000 -1.94841 D27 -3.13382 0.00002 0.00000 -0.00062 -0.00062 -3.13445 D28 0.00693 0.00000 0.00000 -0.00207 -0.00207 0.00486 D29 0.02289 -0.00003 0.00000 0.00166 0.00166 0.02455 D30 -3.11954 -0.00006 0.00000 0.00021 0.00021 -3.11933 D31 0.55459 -0.00037 0.00000 -0.01390 -0.01391 0.54068 D32 -2.76633 -0.00015 0.00000 0.00336 0.00335 -2.76298 D33 -2.89996 -0.00018 0.00000 -0.01630 -0.01629 -2.91625 D34 0.06231 0.00003 0.00000 0.00097 0.00096 0.06327 D35 -1.15902 0.00025 0.00000 -0.00538 -0.00538 -1.16440 D36 1.80324 0.00046 0.00000 0.01188 0.01187 1.81512 D37 -0.94745 -0.00098 0.00000 -0.03858 -0.03859 -0.98604 D38 1.14506 -0.00066 0.00000 -0.03476 -0.03476 1.11030 D39 -3.00472 -0.00060 0.00000 -0.03726 -0.03725 -3.04197 D40 1.81887 -0.00025 0.00000 0.02073 0.02073 1.83961 Item Value Threshold Converged? Maximum Force 0.004559 0.000450 NO RMS Force 0.000976 0.000300 NO Maximum Displacement 0.100301 0.001800 NO RMS Displacement 0.016632 0.001200 NO Predicted change in Energy=-1.500936D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106817 -1.318603 1.564689 2 6 0 -0.272951 0.053819 1.452173 3 6 0 0.711231 0.847586 0.683955 4 6 0 1.412631 0.109688 -0.399948 5 6 0 1.003794 -1.311636 -0.564089 6 6 0 0.560034 -2.027979 0.544750 7 1 0 1.669784 2.743974 0.447492 8 1 0 -0.589473 -1.869944 2.372249 9 1 0 -0.867560 0.600759 2.184501 10 6 0 0.953496 2.133899 0.976878 11 6 0 2.362223 0.643168 -1.180310 12 1 0 1.334476 -1.824433 -1.469505 13 1 0 0.587074 -3.111884 0.556839 14 1 0 2.861025 0.099209 -1.969616 15 8 0 -0.735796 -0.862098 -1.226743 16 16 0 -1.632747 -0.011718 -0.429530 17 8 0 -2.005274 1.355572 -0.591400 18 1 0 0.442416 2.669232 1.763451 19 1 0 2.706696 1.664027 -1.085730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387012 0.000000 3 C 2.477351 1.479472 0.000000 4 C 2.865054 2.504927 1.487045 0.000000 5 C 2.401083 2.749520 2.511064 1.488035 0.000000 6 C 1.410029 2.418918 2.882899 2.487768 1.392693 7 H 4.572633 3.467065 2.137996 2.779163 4.232589 8 H 1.090453 2.155827 3.453568 3.951258 3.387077 9 H 2.155655 1.090416 2.192063 3.481350 3.835879 10 C 3.659174 2.461059 1.341304 2.490760 3.774760 11 C 4.180875 3.771133 2.498609 1.339885 2.458925 12 H 3.396987 3.827252 3.487909 2.211534 1.091829 13 H 2.170969 3.400433 3.963455 3.460565 2.161256 14 H 4.828000 4.640314 3.496159 2.135840 2.723104 15 O 2.897603 2.868749 2.944091 2.498739 1.915038 16 S 2.830780 2.322530 2.733585 3.047941 2.942659 17 O 3.924802 2.978539 3.043679 3.642933 4.021099 18 H 4.030383 2.729291 2.134471 3.488965 4.645416 19 H 4.882280 4.232259 2.789309 2.135620 3.467932 6 7 8 9 10 6 C 0.000000 7 H 4.900259 0.000000 8 H 2.164739 5.486089 0.000000 9 H 3.411315 3.748158 2.493383 0.000000 10 C 4.202710 1.079587 4.512048 2.669292 0.000000 11 C 3.654961 2.746379 5.258223 4.664252 2.976617 12 H 2.167582 4.965647 4.296827 4.907370 4.668867 13 H 1.084310 5.956114 2.494472 4.306851 5.275314 14 H 4.017651 3.775746 5.885176 5.604515 4.057149 15 O 2.485285 4.646895 3.740308 3.714013 4.084807 16 S 3.134137 4.389729 3.520140 2.791737 3.642844 17 O 4.395459 4.063620 4.603440 3.093503 3.437966 18 H 4.854158 1.801045 4.694630 2.484331 1.080038 19 H 4.571382 2.142952 5.942331 4.959864 2.747515 11 12 13 14 15 11 C 0.000000 12 H 2.688671 0.000000 13 H 4.502139 2.514401 0.000000 14 H 1.080602 2.506164 4.675996 0.000000 15 O 3.444663 2.295876 3.161121 3.796458 0.000000 16 S 4.117321 3.629310 3.938471 4.751648 1.470787 17 O 4.464232 4.694404 5.291208 5.211410 2.633115 18 H 4.056639 5.607209 5.907465 5.137166 4.774906 19 H 1.081555 3.768239 5.477240 1.803810 4.272230 16 17 18 19 16 S 0.000000 17 O 1.426346 0.000000 18 H 4.037693 3.641732 0.000000 19 H 4.697818 4.747859 3.775609 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 -0.224593 -1.265845 1.592437 2 6 0 -0.275244 0.112895 1.449909 3 6 0 0.776830 0.805554 0.673892 4 6 0 1.421927 -0.011128 -0.388267 5 6 0 0.897461 -1.396816 -0.526299 6 6 0 0.388005 -2.049868 0.593331 7 1 0 1.891373 2.610330 0.406295 8 1 0 -0.757003 -1.757748 2.407089 9 1 0 -0.827368 0.722904 2.165488 10 6 0 1.123187 2.073321 0.942039 11 6 0 2.417972 0.424813 -1.171301 12 1 0 1.190615 -1.954624 -1.417927 13 1 0 0.324734 -3.131767 0.628239 14 1 0 2.875265 -0.175500 -1.944740 15 8 0 -0.794094 -0.818803 -1.213258 16 16 0 -1.622721 0.120014 -0.441757 17 8 0 -1.879130 1.509709 -0.635313 18 1 0 0.652961 2.665999 1.712818 19 1 0 2.845479 1.415359 -1.095027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2992175 1.1005722 0.9353809 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 349.6074124937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Exo\altexo_Min_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.006117 0.007459 0.000772 Ang= 1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.954711735437E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306404 -0.000940867 0.000038817 2 6 -0.000268820 0.000420129 -0.000165516 3 6 0.000157936 -0.000033009 -0.000000889 4 6 -0.000082720 0.000048568 0.000052229 5 6 0.000408438 0.000560075 -0.000616366 6 6 -0.000644867 -0.000159419 0.000675390 7 1 -0.000006460 0.000008640 -0.000008365 8 1 0.000000992 -0.000043583 0.000001242 9 1 0.000031198 0.000038837 0.000093968 10 6 -0.000062191 0.000020074 -0.000061226 11 6 -0.000060262 0.000026562 -0.000068886 12 1 -0.000135389 -0.000002192 -0.000010717 13 1 -0.000062812 -0.000037147 -0.000038351 14 1 0.000005665 -0.000000150 0.000000297 15 8 0.000927855 -0.001001318 -0.000428213 16 16 -0.000178759 0.000889809 0.000797768 17 8 -0.000321759 0.000193995 -0.000248980 18 1 -0.000008259 0.000003952 -0.000000477 19 1 -0.000006190 0.000007044 -0.000011726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001318 RMS 0.000345875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001229332 RMS 0.000235881 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03540 0.00137 0.00812 0.01063 0.01141 Eigenvalues --- 0.01687 0.01836 0.01918 0.01951 0.02070 Eigenvalues --- 0.02295 0.02882 0.03602 0.04275 0.04441 Eigenvalues --- 0.04556 0.06620 0.07855 0.08089 0.08539 Eigenvalues --- 0.08596 0.10170 0.10459 0.10687 0.10805 Eigenvalues --- 0.10917 0.13647 0.14348 0.14905 0.15612 Eigenvalues --- 0.17925 0.18904 0.26034 0.26383 0.26849 Eigenvalues --- 0.26898 0.27287 0.27932 0.27986 0.28054 Eigenvalues --- 0.31674 0.36979 0.37454 0.39352 0.46000 Eigenvalues --- 0.50322 0.58192 0.61054 0.72905 0.75583 Eigenvalues --- 0.77288 Eigenvectors required to have negative eigenvalues: R12 D1 D9 D31 D3 1 -0.75701 -0.20743 0.20594 0.19465 -0.19254 D32 D21 D10 D24 R18 1 0.18188 -0.17985 0.16667 -0.15535 0.14736 RFO step: Lambda0=7.188819730D-06 Lambda=-4.66433720D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01419489 RMS(Int)= 0.00007512 Iteration 2 RMS(Cart)= 0.00012605 RMS(Int)= 0.00001062 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62107 0.00060 0.00000 0.00063 0.00062 2.62170 R2 2.66457 -0.00046 0.00000 -0.00056 -0.00055 2.66402 R3 2.06066 0.00002 0.00000 -0.00007 -0.00007 2.06059 R4 2.79580 0.00025 0.00000 0.00005 0.00005 2.79584 R5 2.06059 0.00007 0.00000 0.00011 0.00011 2.06069 R6 2.81011 0.00006 0.00000 -0.00007 -0.00008 2.81003 R7 2.53470 0.00000 0.00000 0.00026 0.00026 2.53496 R8 2.81198 -0.00008 0.00000 -0.00070 -0.00070 2.81128 R9 2.53202 0.00002 0.00000 0.00011 0.00011 2.53212 R10 2.63181 0.00080 0.00000 0.00065 0.00066 2.63247 R11 2.06326 -0.00003 0.00000 -0.00028 -0.00028 2.06297 R12 3.61890 -0.00041 0.00000 0.00193 0.00193 3.62082 R13 2.04905 0.00004 0.00000 0.00019 0.00019 2.04924 R14 2.04012 0.00000 0.00000 0.00006 0.00006 2.04019 R15 2.04098 0.00001 0.00000 0.00005 0.00005 2.04102 R16 2.04204 0.00000 0.00000 0.00003 0.00003 2.04207 R17 2.04384 0.00000 0.00000 -0.00004 -0.00004 2.04380 R18 2.77938 0.00123 0.00000 0.00175 0.00175 2.78113 R19 2.69540 0.00030 0.00000 -0.00037 -0.00037 2.69503 A1 2.08952 -0.00025 0.00000 0.00002 -0.00001 2.08951 A2 2.10290 0.00014 0.00000 -0.00014 -0.00013 2.10277 A3 2.08364 0.00009 0.00000 0.00028 0.00030 2.08393 A4 2.08670 0.00009 0.00000 0.00329 0.00325 2.08995 A5 2.10267 -0.00003 0.00000 -0.00158 -0.00157 2.10110 A6 2.02904 -0.00005 0.00000 -0.00056 -0.00055 2.02849 A7 2.01088 0.00012 0.00000 0.00088 0.00083 2.01172 A8 2.11915 -0.00006 0.00000 -0.00008 -0.00007 2.11908 A9 2.15299 -0.00006 0.00000 -0.00068 -0.00066 2.15233 A10 2.00952 -0.00017 0.00000 0.00036 0.00032 2.00984 A11 2.16666 0.00009 0.00000 -0.00009 -0.00007 2.16660 A12 2.10689 0.00008 0.00000 -0.00025 -0.00023 2.10666 A13 2.08405 0.00011 0.00000 0.00146 0.00144 2.08550 A14 2.04527 0.00017 0.00000 0.00150 0.00150 2.04677 A15 1.63437 -0.00029 0.00000 -0.00122 -0.00122 1.63315 A16 2.11201 -0.00024 0.00000 -0.00148 -0.00147 2.11053 A17 1.67780 0.00016 0.00000 -0.00263 -0.00263 1.67517 A18 1.66938 -0.00003 0.00000 -0.00087 -0.00088 1.66850 A19 2.05764 0.00016 0.00000 0.00140 0.00138 2.05902 A20 2.10207 -0.00009 0.00000 0.00017 0.00018 2.10225 A21 2.11192 -0.00007 0.00000 -0.00082 -0.00081 2.11110 A22 2.15878 0.00001 0.00000 0.00007 0.00007 2.15885 A23 2.15186 0.00000 0.00000 0.00017 0.00017 2.15203 A24 1.97250 0.00000 0.00000 -0.00023 -0.00023 1.97227 A25 2.15571 0.00000 0.00000 -0.00011 -0.00011 2.15560 A26 2.15388 0.00000 0.00000 0.00020 0.00020 2.15409 A27 1.97359 0.00000 0.00000 -0.00009 -0.00009 1.97350 A28 2.09687 0.00028 0.00000 -0.00025 -0.00025 2.09662 A29 2.28102 -0.00007 0.00000 0.00114 0.00114 2.28217 D1 -0.49469 0.00000 0.00000 0.00564 0.00565 -0.48904 D2 3.03983 -0.00001 0.00000 0.00244 0.00244 3.04227 D3 2.77572 0.00008 0.00000 0.00420 0.00421 2.77992 D4 0.02705 0.00008 0.00000 0.00100 0.00100 0.02805 D5 -0.02507 0.00016 0.00000 0.00880 0.00880 -0.01627 D6 -3.00555 0.00015 0.00000 0.00367 0.00367 -3.00188 D7 2.98913 0.00008 0.00000 0.01019 0.01019 2.99933 D8 0.00866 0.00006 0.00000 0.00506 0.00506 0.01372 D9 0.47863 -0.00002 0.00000 -0.01829 -0.01829 0.46034 D10 -2.64431 -0.00005 0.00000 -0.02560 -0.02561 -2.66991 D11 -3.03978 -0.00002 0.00000 -0.01549 -0.01549 -3.05526 D12 0.12047 -0.00004 0.00000 -0.02280 -0.02280 0.09767 D13 0.01631 0.00006 0.00000 0.01623 0.01623 0.03254 D14 -3.10876 0.00002 0.00000 0.01446 0.01445 -3.09430 D15 3.13885 0.00008 0.00000 0.02371 0.02371 -3.12063 D16 0.01378 0.00005 0.00000 0.02194 0.02194 0.03571 D17 3.13071 0.00002 0.00000 0.00514 0.00514 3.13584 D18 -0.02179 0.00001 0.00000 0.00581 0.00581 -0.01598 D19 0.00932 0.00000 0.00000 -0.00280 -0.00280 0.00652 D20 3.14001 -0.00002 0.00000 -0.00212 -0.00212 3.13788 D21 -0.52111 0.00009 0.00000 -0.00269 -0.00269 -0.52380 D22 2.92395 -0.00004 0.00000 -0.00765 -0.00765 2.91629 D23 1.20909 0.00013 0.00000 -0.00622 -0.00622 1.20286 D24 2.60458 0.00012 0.00000 -0.00098 -0.00098 2.60360 D25 -0.23355 0.00000 0.00000 -0.00594 -0.00595 -0.23950 D26 -1.94841 0.00016 0.00000 -0.00452 -0.00452 -1.95293 D27 -3.13445 0.00001 0.00000 0.00112 0.00112 -3.13333 D28 0.00486 0.00000 0.00000 0.00156 0.00156 0.00642 D29 0.02455 -0.00002 0.00000 -0.00075 -0.00075 0.02380 D30 -3.11933 -0.00003 0.00000 -0.00031 -0.00031 -3.11964 D31 0.54068 -0.00013 0.00000 -0.01045 -0.01046 0.53023 D32 -2.76298 -0.00011 0.00000 -0.00520 -0.00520 -2.76818 D33 -2.91625 0.00008 0.00000 -0.00475 -0.00475 -2.92100 D34 0.06327 0.00010 0.00000 0.00050 0.00050 0.06377 D35 -1.16440 0.00009 0.00000 -0.00777 -0.00777 -1.17217 D36 1.81512 0.00011 0.00000 -0.00252 -0.00251 1.81260 D37 -0.98604 0.00046 0.00000 0.00326 0.00326 -0.98278 D38 1.11030 0.00055 0.00000 0.00419 0.00418 1.11447 D39 -3.04197 0.00034 0.00000 0.00203 0.00203 -3.03994 D40 1.83961 0.00069 0.00000 0.03047 0.03047 1.87008 Item Value Threshold Converged? Maximum Force 0.001229 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.041677 0.001800 NO RMS Displacement 0.014189 0.001200 NO Predicted change in Energy=-1.983783D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101944 -1.324603 1.567114 2 6 0 -0.262550 0.049436 1.462523 3 6 0 0.713296 0.845546 0.686092 4 6 0 1.416878 0.107141 -0.395995 5 6 0 1.003419 -1.311820 -0.565541 6 6 0 0.554074 -2.031837 0.539098 7 1 0 1.647729 2.751145 0.426530 8 1 0 -0.580245 -1.877375 2.376238 9 1 0 -0.847747 0.594369 2.203955 10 6 0 0.941216 2.137695 0.965138 11 6 0 2.371084 0.639082 -1.171863 12 1 0 1.329574 -1.822810 -1.473436 13 1 0 0.573361 -3.116067 0.543686 14 1 0 2.870749 0.095033 -1.960583 15 8 0 -0.735796 -0.851464 -1.224692 16 16 0 -1.626952 0.003087 -0.423741 17 8 0 -2.018635 1.363064 -0.599681 18 1 0 0.427622 2.674644 1.749001 19 1 0 2.719129 1.658373 -1.073737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387342 0.000000 3 C 2.479992 1.479497 0.000000 4 C 2.865399 2.505573 1.487004 0.000000 5 C 2.402126 2.751134 2.510972 1.487664 0.000000 6 C 1.409737 2.418943 2.885531 2.488787 1.393041 7 H 4.579739 3.467229 2.138188 2.778596 4.231669 8 H 1.090417 2.156016 3.456029 3.951212 3.388496 9 H 2.155051 1.090472 2.191770 3.482191 3.838031 10 C 3.665797 2.461152 1.341441 2.490399 3.774387 11 C 4.180182 3.771432 2.498576 1.339941 2.458486 12 H 3.397410 3.828840 3.487618 2.212060 1.091678 13 H 2.170895 3.400503 3.966641 3.461733 2.161167 14 H 4.826688 4.640829 3.496106 2.135842 2.722553 15 O 2.901691 2.873448 2.937823 2.497933 1.916058 16 S 2.837590 2.328462 2.723642 3.045734 2.944137 17 O 3.948704 3.010338 3.063410 3.663547 4.035961 18 H 4.038255 2.729491 2.134710 3.488797 4.645486 19 H 4.881669 4.232222 2.789454 2.135770 3.467559 6 7 8 9 10 6 C 0.000000 7 H 4.907716 0.000000 8 H 2.164630 5.494399 0.000000 9 H 3.410837 3.746775 2.492139 0.000000 10 C 4.209084 1.079620 4.519605 2.667754 0.000000 11 C 3.655506 2.745708 5.256607 4.664656 2.976094 12 H 2.166883 4.963079 4.297717 4.909856 4.667233 13 H 1.084411 5.965918 2.494677 4.306203 5.283461 14 H 4.017333 3.774786 5.882836 5.605347 4.056526 15 O 2.483545 4.624556 3.747450 3.722712 4.067284 16 S 3.134462 4.358706 3.531517 2.803848 3.616770 17 O 4.409195 4.052420 4.628769 3.134046 3.436485 18 H 4.861154 1.800957 4.704263 2.482155 1.080063 19 H 4.572346 2.143093 5.940514 4.959634 2.747314 11 12 13 14 15 11 C 0.000000 12 H 2.690093 0.000000 13 H 4.502895 2.512599 0.000000 14 H 1.080617 2.508117 4.675523 0.000000 15 O 3.446336 2.295896 3.157448 3.800600 0.000000 16 S 4.116852 3.629987 3.937819 4.753909 1.471713 17 O 4.485664 4.703588 5.299844 5.231255 2.634473 18 H 4.056107 5.605774 5.916617 5.136562 4.757082 19 H 1.081535 3.769517 5.478655 1.803750 4.273006 16 17 18 19 16 S 0.000000 17 O 1.426151 0.000000 18 H 4.009900 3.636032 0.000000 19 H 4.695837 4.770570 3.775137 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 -0.182482 -1.297730 1.580602 2 6 0 -0.269086 0.081685 1.460475 3 6 0 0.753466 0.816499 0.683720 4 6 0 1.424925 0.030193 -0.384944 5 6 0 0.937961 -1.366589 -0.543092 6 6 0 0.442732 -2.049807 0.565297 7 1 0 1.789723 2.666948 0.411950 8 1 0 -0.695525 -1.815599 2.391533 9 1 0 -0.830054 0.664852 2.191475 10 6 0 1.047602 2.097676 0.951179 11 6 0 2.411832 0.502379 -1.158570 12 1 0 1.243310 -1.903919 -1.442980 13 1 0 0.404365 -3.133421 0.581284 14 1 0 2.887792 -0.075878 -1.937552 15 8 0 -0.769355 -0.821775 -1.220979 16 16 0 -1.619841 0.087425 -0.436144 17 8 0 -1.937400 1.464284 -0.629329 18 1 0 0.557392 2.669530 1.725266 19 1 0 2.812783 1.502775 -1.068218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2984782 1.0996299 0.9335422 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 349.4705008733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Exo\altexo_Min_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.005565 0.000081 -0.014396 Ang= -1.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.955174870086E-02 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124415 0.000354442 0.000083733 2 6 0.000233417 0.000091374 -0.000071852 3 6 -0.000172650 -0.000059561 -0.000008779 4 6 0.000026512 0.000041601 0.000026233 5 6 -0.000065101 -0.000182320 0.000076253 6 6 0.000406787 -0.000007392 -0.000055325 7 1 0.000012498 -0.000007863 0.000015161 8 1 -0.000083884 -0.000010736 -0.000062666 9 1 -0.000092235 -0.000017191 -0.000124130 10 6 0.000085290 -0.000006724 0.000084042 11 6 -0.000030841 0.000025191 -0.000019588 12 1 0.000008284 0.000084239 -0.000067004 13 1 -0.000091573 -0.000001278 -0.000032991 14 1 0.000001865 -0.000002126 0.000002799 15 8 -0.000180253 0.000091906 0.000277328 16 16 -0.000326915 -0.000239721 -0.000463656 17 8 0.000386104 -0.000151238 0.000341843 18 1 0.000002485 0.000000479 -0.000005857 19 1 0.000004625 -0.000003081 0.000004457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463656 RMS 0.000152399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908250 RMS 0.000176632 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04015 -0.00025 0.00894 0.01064 0.01155 Eigenvalues --- 0.01688 0.01835 0.01931 0.02003 0.02083 Eigenvalues --- 0.02405 0.02894 0.03742 0.04423 0.04507 Eigenvalues --- 0.04761 0.06653 0.07859 0.08314 0.08542 Eigenvalues --- 0.08596 0.10169 0.10461 0.10687 0.10805 Eigenvalues --- 0.10919 0.13655 0.14362 0.14905 0.15619 Eigenvalues --- 0.17928 0.19072 0.26034 0.26386 0.26849 Eigenvalues --- 0.26898 0.27288 0.27932 0.27989 0.28054 Eigenvalues --- 0.31647 0.36993 0.37453 0.39359 0.45996 Eigenvalues --- 0.50320 0.58210 0.61147 0.72981 0.75586 Eigenvalues --- 0.77300 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D3 D31 1 -0.76256 0.21815 -0.20720 -0.18969 0.18816 D10 D32 D21 R18 D24 1 0.18457 0.17391 -0.16086 0.15831 -0.13620 RFO step: Lambda0=7.926282920D-08 Lambda=-2.56691023D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15749713 RMS(Int)= 0.01102943 Iteration 2 RMS(Cart)= 0.02204293 RMS(Int)= 0.00125690 Iteration 3 RMS(Cart)= 0.00027734 RMS(Int)= 0.00124777 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00124777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62170 -0.00007 0.00000 -0.00693 -0.00638 2.61532 R2 2.66402 0.00027 0.00000 0.00584 0.00698 2.67100 R3 2.06059 0.00000 0.00000 -0.00077 -0.00077 2.05982 R4 2.79584 -0.00028 0.00000 0.00201 0.00162 2.79746 R5 2.06069 -0.00004 0.00000 -0.00101 -0.00101 2.05968 R6 2.81003 -0.00010 0.00000 0.00324 0.00207 2.81210 R7 2.53496 0.00002 0.00000 -0.00130 -0.00130 2.53366 R8 2.81128 0.00012 0.00000 -0.00170 -0.00228 2.80900 R9 2.53212 0.00000 0.00000 0.00058 0.00058 2.53270 R10 2.63247 -0.00020 0.00000 -0.00743 -0.00686 2.62561 R11 2.06297 0.00002 0.00000 0.00081 0.00081 2.06378 R12 3.62082 -0.00002 0.00000 0.06508 0.06508 3.68591 R13 2.04924 0.00000 0.00000 0.00049 0.00049 2.04973 R14 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R15 2.04102 -0.00001 0.00000 -0.00058 -0.00058 2.04045 R16 2.04207 0.00000 0.00000 0.00027 0.00027 2.04234 R17 2.04380 0.00000 0.00000 0.00024 0.00024 2.04405 R18 2.78113 -0.00033 0.00000 -0.01189 -0.01189 2.76924 R19 2.69503 -0.00029 0.00000 0.00008 0.00008 2.69511 A1 2.08951 0.00012 0.00000 -0.00404 -0.00541 2.08410 A2 2.10277 -0.00005 0.00000 0.00412 0.00476 2.10753 A3 2.08393 -0.00007 0.00000 0.00100 0.00173 2.08566 A4 2.08995 0.00002 0.00000 -0.02101 -0.02397 2.06598 A5 2.10110 -0.00002 0.00000 0.00996 0.01121 2.11231 A6 2.02849 0.00001 0.00000 0.00377 0.00529 2.03378 A7 2.01172 -0.00007 0.00000 0.00346 -0.00256 2.00916 A8 2.11908 0.00004 0.00000 -0.00545 -0.00310 2.11598 A9 2.15233 0.00004 0.00000 0.00143 0.00375 2.15609 A10 2.00984 0.00012 0.00000 0.00032 -0.00540 2.00443 A11 2.16660 -0.00008 0.00000 -0.00292 -0.00010 2.16650 A12 2.10666 -0.00005 0.00000 0.00278 0.00560 2.11225 A13 2.08550 -0.00002 0.00000 0.01536 0.01274 2.09824 A14 2.04677 -0.00019 0.00000 -0.00203 -0.00053 2.04625 A15 1.63315 0.00020 0.00000 -0.04080 -0.04091 1.59224 A16 2.11053 0.00022 0.00000 -0.01013 -0.00909 2.10144 A17 1.67517 -0.00035 0.00000 0.00558 0.00614 1.68131 A18 1.66850 0.00011 0.00000 0.02398 0.02384 1.69235 A19 2.05902 -0.00020 0.00000 0.00596 0.00474 2.06376 A20 2.10225 0.00009 0.00000 -0.00398 -0.00338 2.09887 A21 2.11110 0.00009 0.00000 0.00078 0.00129 2.11239 A22 2.15885 0.00000 0.00000 -0.00031 -0.00031 2.15854 A23 2.15203 0.00000 0.00000 0.00012 0.00012 2.15215 A24 1.97227 0.00000 0.00000 0.00019 0.00019 1.97246 A25 2.15560 0.00000 0.00000 -0.00083 -0.00083 2.15476 A26 2.15409 0.00000 0.00000 0.00003 0.00003 2.15411 A27 1.97350 0.00000 0.00000 0.00078 0.00078 1.97428 A28 2.09662 -0.00061 0.00000 -0.01839 -0.01839 2.07822 A29 2.28217 0.00020 0.00000 -0.00608 -0.00608 2.27609 D1 -0.48904 0.00001 0.00000 -0.02113 -0.02000 -0.50904 D2 3.04227 -0.00004 0.00000 -0.00054 0.00013 3.04241 D3 2.77992 0.00002 0.00000 -0.03097 -0.03040 2.74953 D4 0.02805 -0.00002 0.00000 -0.01039 -0.01027 0.01779 D5 -0.01627 -0.00014 0.00000 -0.05166 -0.05158 -0.06785 D6 -3.00188 -0.00001 0.00000 -0.07150 -0.07201 -3.07389 D7 2.99933 -0.00015 0.00000 -0.04169 -0.04107 2.95825 D8 0.01372 -0.00003 0.00000 -0.06153 -0.06151 -0.04779 D9 0.46034 0.00009 0.00000 0.16165 0.16133 0.62167 D10 -2.66991 0.00005 0.00000 0.21541 0.21496 -2.45496 D11 -3.05526 0.00013 0.00000 0.14354 0.14377 -2.91150 D12 0.09767 0.00009 0.00000 0.19730 0.19740 0.29506 D13 0.03254 -0.00013 0.00000 -0.21423 -0.21423 -0.18169 D14 -3.09430 -0.00017 0.00000 -0.22853 -0.22866 2.96022 D15 -3.12063 -0.00009 0.00000 -0.26919 -0.26929 2.89326 D16 0.03571 -0.00012 0.00000 -0.28349 -0.28373 -0.24801 D17 3.13584 0.00000 0.00000 -0.04020 -0.04027 3.09558 D18 -0.01598 0.00002 0.00000 -0.03959 -0.03966 -0.05564 D19 0.00652 -0.00004 0.00000 0.01798 0.01804 0.02457 D20 3.13788 -0.00002 0.00000 0.01859 0.01865 -3.12665 D21 -0.52380 0.00000 0.00000 0.15000 0.14981 -0.37398 D22 2.91629 -0.00009 0.00000 0.14034 0.13992 3.05622 D23 1.20286 -0.00030 0.00000 0.13505 0.13457 1.33743 D24 2.60360 0.00003 0.00000 0.16371 0.16370 2.76730 D25 -0.23950 -0.00005 0.00000 0.15405 0.15381 -0.08569 D26 -1.95293 -0.00026 0.00000 0.14876 0.14846 -1.80447 D27 -3.13333 0.00002 0.00000 -0.00244 -0.00236 -3.13568 D28 0.00642 0.00002 0.00000 -0.00943 -0.00935 -0.00293 D29 0.02380 -0.00002 0.00000 -0.01747 -0.01755 0.00625 D30 -3.11964 -0.00001 0.00000 -0.02446 -0.02454 3.13901 D31 0.53023 0.00006 0.00000 -0.00851 -0.00958 0.52065 D32 -2.76818 -0.00007 0.00000 0.01100 0.01059 -2.75759 D33 -2.92100 0.00007 0.00000 0.00314 0.00228 -2.91873 D34 0.06377 -0.00006 0.00000 0.02265 0.02245 0.08622 D35 -1.17217 0.00003 0.00000 0.03290 0.03230 -1.13987 D36 1.81260 -0.00010 0.00000 0.05241 0.05247 1.86507 D37 -0.98278 -0.00037 0.00000 0.06432 0.06546 -0.91732 D38 1.11447 -0.00041 0.00000 0.07422 0.07292 1.18739 D39 -3.03994 -0.00022 0.00000 0.06931 0.06947 -2.97047 D40 1.87008 -0.00091 0.00000 -0.01492 -0.01492 1.85516 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.504396 0.001800 NO RMS Displacement 0.173539 0.001200 NO Predicted change in Energy=-1.048402D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153324 -1.291578 1.579770 2 6 0 -0.329824 0.072269 1.424426 3 6 0 0.718226 0.841029 0.715873 4 6 0 1.374278 0.124179 -0.411144 5 6 0 1.054417 -1.324710 -0.500437 6 6 0 0.592433 -2.009044 0.617025 7 1 0 1.871212 2.640155 0.668800 8 1 0 -0.670230 -1.833876 2.371504 9 1 0 -0.974891 0.635652 2.098556 10 6 0 1.084411 2.062476 1.130118 11 6 0 2.195625 0.706047 -1.296063 12 1 0 1.448537 -1.871629 -1.359650 13 1 0 0.686637 -3.087081 0.691006 14 1 0 2.662296 0.175792 -2.114041 15 8 0 -0.701476 -0.933524 -1.254263 16 16 0 -1.585383 0.001366 -0.552733 17 8 0 -1.946125 1.345010 -0.866596 18 1 0 0.614579 2.573778 1.956982 19 1 0 2.452866 1.756328 -1.269028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383966 0.000000 3 C 2.460474 1.480355 0.000000 4 C 2.881262 2.505190 1.488101 0.000000 5 C 2.405618 2.751867 2.506563 1.486460 0.000000 6 C 1.413432 2.415434 2.854560 2.493803 1.389411 7 H 4.515212 3.465483 2.137393 2.782689 4.213600 8 H 1.090010 2.155509 3.438611 3.969524 3.388467 9 H 2.158316 1.089936 2.195594 3.475455 3.836127 10 C 3.603311 2.459187 1.340754 2.493292 3.759340 11 C 4.216454 3.765718 2.499763 1.340247 2.461574 12 H 3.397441 3.833065 3.492802 2.210979 1.092107 13 H 2.172387 3.398910 3.928316 3.464069 2.158878 14 H 4.870844 4.635110 3.497193 2.135769 2.727727 15 O 2.908679 2.885328 3.007662 2.477568 1.950498 16 S 2.875772 2.343206 2.760618 2.965590 2.954616 17 O 4.018761 3.079136 3.139582 3.566923 4.032955 18 H 3.958907 2.726364 2.133896 3.490802 4.629317 19 H 4.919106 4.223046 2.790445 2.136171 3.469752 6 7 8 9 10 6 C 0.000000 7 H 4.822138 0.000000 8 H 2.168687 5.419879 0.000000 9 H 3.412603 3.763315 2.503175 0.000000 10 C 4.133108 1.079622 4.449872 2.685967 0.000000 11 C 3.688068 2.776096 5.302394 4.645488 2.993502 12 H 2.158481 4.964823 4.290933 4.911074 4.669980 13 H 1.084671 5.848500 2.497135 4.312842 5.183530 14 H 4.064057 3.800408 5.938401 5.584493 4.071101 15 O 2.516478 4.805006 3.736013 3.711935 4.225006 16 S 3.186372 4.517013 3.571663 2.793627 3.769345 17 O 4.460391 4.313572 4.713652 3.199782 3.699429 18 H 4.774750 1.800818 4.609770 2.510536 1.079757 19 H 4.603958 2.207862 5.991391 4.934172 2.778903 11 12 13 14 15 11 C 0.000000 12 H 2.684511 0.000000 13 H 4.540188 2.502600 0.000000 14 H 1.080758 2.496848 4.734750 0.000000 15 O 3.329135 2.348128 3.216945 3.644827 0.000000 16 S 3.917288 3.655666 4.030814 4.528895 1.465419 17 O 4.212697 4.702510 5.385257 4.915357 2.625101 18 H 4.070679 5.608670 5.801139 5.149437 4.934091 19 H 1.081662 3.765496 5.515424 1.804438 4.145527 16 17 18 19 16 S 0.000000 17 O 1.426193 0.000000 18 H 4.213764 4.004955 0.000000 19 H 4.460990 4.436469 3.801930 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 -0.157847 -1.378918 1.536994 2 6 0 -0.131652 0.004189 1.495896 3 6 0 0.926779 0.664351 0.698802 4 6 0 1.309666 -0.044090 -0.552579 5 6 0 0.752730 -1.415471 -0.689329 6 6 0 0.333755 -2.115474 0.435358 7 1 0 2.337855 2.267123 0.606939 8 1 0 -0.649462 -1.902959 2.356639 9 1 0 -0.586353 0.598490 2.288370 10 6 0 1.534138 1.777008 1.135532 11 6 0 2.093669 0.481123 -1.504289 12 1 0 0.940786 -1.940036 -1.628564 13 1 0 0.262460 -3.197759 0.425946 14 1 0 2.360681 -0.041453 -2.411845 15 8 0 -0.999480 -0.701906 -1.163695 16 16 0 -1.624829 0.291867 -0.286877 17 8 0 -1.802478 1.696301 -0.460167 18 1 0 1.262127 2.280634 2.051091 19 1 0 2.517400 1.474623 -1.445952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2607991 1.0890746 0.9574449 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9881141051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Exo\altexo_Min_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996349 -0.037438 -0.056641 0.051755 Ang= -9.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103714634339E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001315774 0.001825598 0.000058003 2 6 0.001281425 0.001114282 0.001663537 3 6 0.000508336 0.000454608 -0.000353401 4 6 -0.000241305 -0.000093566 0.000420352 5 6 0.004342330 -0.002333442 0.002766057 6 6 0.001099353 0.000026672 -0.001949622 7 1 -0.000016665 -0.000102247 0.000010571 8 1 -0.000294272 -0.000242860 -0.000432520 9 1 0.000151743 -0.000210744 0.000003047 10 6 -0.000862376 0.000353099 -0.001459905 11 6 -0.000103225 0.000289669 0.000575240 12 1 -0.000954224 0.000769859 -0.000504218 13 1 -0.001355661 -0.000189269 -0.000790881 14 1 0.000002560 -0.000042435 0.000003187 15 8 -0.001634607 0.000735616 -0.000222434 16 16 -0.002058028 -0.001241605 -0.001723612 17 8 0.001417368 -0.001027358 0.001804071 18 1 0.000031502 -0.000021137 0.000051191 19 1 0.000001517 -0.000064738 0.000081335 ------------------------------------------------------------------- Cartesian Forces: Max 0.004342330 RMS 0.001146721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003534766 RMS 0.001078017 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04025 0.00260 0.00898 0.01072 0.01167 Eigenvalues --- 0.01688 0.01840 0.01933 0.02004 0.02080 Eigenvalues --- 0.02407 0.02898 0.03789 0.04423 0.04514 Eigenvalues --- 0.04777 0.06655 0.07863 0.08338 0.08542 Eigenvalues --- 0.08596 0.10164 0.10445 0.10687 0.10801 Eigenvalues --- 0.10909 0.13662 0.14341 0.14885 0.15535 Eigenvalues --- 0.17914 0.19171 0.26021 0.26387 0.26849 Eigenvalues --- 0.26898 0.27273 0.27932 0.27988 0.28052 Eigenvalues --- 0.31645 0.36965 0.37422 0.39327 0.45971 Eigenvalues --- 0.50310 0.58170 0.61141 0.72985 0.75576 Eigenvalues --- 0.77304 Eigenvectors required to have negative eigenvalues: R12 D1 D9 D31 D21 1 0.76728 0.20006 -0.19319 -0.19048 0.18264 D3 D32 D24 R18 D10 1 0.18120 -0.17278 0.16031 -0.15902 -0.15180 RFO step: Lambda0=3.053810716D-04 Lambda=-1.54180103D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10621041 RMS(Int)= 0.00224073 Iteration 2 RMS(Cart)= 0.00378573 RMS(Int)= 0.00042671 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00042671 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61532 0.00044 0.00000 0.00741 0.00760 2.62292 R2 2.67100 0.00248 0.00000 -0.00819 -0.00781 2.66319 R3 2.05982 -0.00005 0.00000 0.00062 0.00062 2.06045 R4 2.79746 -0.00049 0.00000 -0.00056 -0.00063 2.79683 R5 2.05968 -0.00020 0.00000 0.00070 0.00070 2.06038 R6 2.81210 -0.00106 0.00000 -0.00150 -0.00189 2.81022 R7 2.53366 -0.00045 0.00000 0.00028 0.00028 2.53394 R8 2.80900 0.00083 0.00000 0.00314 0.00290 2.81190 R9 2.53270 -0.00042 0.00000 -0.00055 -0.00055 2.53215 R10 2.62561 -0.00187 0.00000 0.00743 0.00761 2.63321 R11 2.06378 -0.00033 0.00000 -0.00058 -0.00058 2.06320 R12 3.68591 0.00180 0.00000 -0.07289 -0.07289 3.61301 R13 2.04973 0.00002 0.00000 -0.00058 -0.00058 2.04915 R14 2.04019 -0.00007 0.00000 -0.00018 -0.00018 2.04001 R15 2.04045 0.00002 0.00000 0.00043 0.00043 2.04088 R16 2.04234 0.00002 0.00000 -0.00013 -0.00013 2.04221 R17 2.04405 -0.00006 0.00000 -0.00005 -0.00005 2.04400 R18 2.76924 -0.00102 0.00000 0.01341 0.01341 2.78265 R19 2.69511 -0.00172 0.00000 0.00118 0.00118 2.69629 A1 2.08410 0.00074 0.00000 0.00406 0.00361 2.08771 A2 2.10753 -0.00012 0.00000 -0.00413 -0.00394 2.10360 A3 2.08566 -0.00060 0.00000 -0.00117 -0.00095 2.08471 A4 2.06598 0.00028 0.00000 0.01514 0.01423 2.08021 A5 2.11231 0.00004 0.00000 -0.00881 -0.00837 2.10394 A6 2.03378 0.00007 0.00000 -0.00478 -0.00429 2.02949 A7 2.00916 -0.00086 0.00000 0.00266 0.00062 2.00978 A8 2.11598 0.00110 0.00000 0.00295 0.00365 2.11963 A9 2.15609 -0.00021 0.00000 -0.00336 -0.00267 2.15342 A10 2.00443 0.00164 0.00000 0.00684 0.00485 2.00928 A11 2.16650 -0.00145 0.00000 -0.00238 -0.00139 2.16511 A12 2.11225 -0.00019 0.00000 -0.00445 -0.00346 2.10879 A13 2.09824 0.00003 0.00000 -0.00586 -0.00677 2.09146 A14 2.04625 -0.00123 0.00000 -0.00283 -0.00226 2.04399 A15 1.59224 0.00195 0.00000 0.03126 0.03118 1.62342 A16 2.10144 0.00154 0.00000 0.00723 0.00755 2.10900 A17 1.68131 -0.00290 0.00000 -0.00924 -0.00903 1.67227 A18 1.69235 -0.00022 0.00000 -0.01678 -0.01679 1.67556 A19 2.06376 -0.00105 0.00000 -0.00451 -0.00499 2.05878 A20 2.09887 0.00064 0.00000 0.00394 0.00411 2.10297 A21 2.11239 0.00037 0.00000 -0.00204 -0.00192 2.11047 A22 2.15854 -0.00009 0.00000 0.00011 0.00011 2.15865 A23 2.15215 0.00004 0.00000 -0.00040 -0.00040 2.15176 A24 1.97246 0.00005 0.00000 0.00028 0.00028 1.97274 A25 2.15476 -0.00001 0.00000 0.00080 0.00080 2.15556 A26 2.15411 -0.00005 0.00000 -0.00050 -0.00051 2.15360 A27 1.97428 0.00006 0.00000 -0.00026 -0.00027 1.97401 A28 2.07822 -0.00149 0.00000 0.01552 0.01552 2.09375 A29 2.27609 0.00167 0.00000 0.00091 0.00091 2.27700 D1 -0.50904 0.00097 0.00000 0.00254 0.00290 -0.50614 D2 3.04241 -0.00014 0.00000 -0.00076 -0.00055 3.04186 D3 2.74953 0.00087 0.00000 0.01489 0.01503 2.76456 D4 0.01779 -0.00024 0.00000 0.01158 0.01158 0.02937 D5 -0.06785 -0.00038 0.00000 0.03368 0.03364 -0.03421 D6 -3.07389 -0.00013 0.00000 0.05545 0.05523 -3.01866 D7 2.95825 -0.00026 0.00000 0.02129 0.02144 2.97969 D8 -0.04779 -0.00001 0.00000 0.04305 0.04302 -0.00477 D9 0.62167 -0.00113 0.00000 -0.08777 -0.08784 0.53383 D10 -2.45496 -0.00158 0.00000 -0.12473 -0.12496 -2.57991 D11 -2.91150 -0.00009 0.00000 -0.08584 -0.08573 -2.99723 D12 0.29506 -0.00054 0.00000 -0.12279 -0.12285 0.17222 D13 -0.18169 -0.00011 0.00000 0.12492 0.12478 -0.05691 D14 2.96022 -0.00037 0.00000 0.12262 0.12246 3.08268 D15 2.89326 0.00040 0.00000 0.16310 0.16298 3.05623 D16 -0.24801 0.00014 0.00000 0.16080 0.16065 -0.08736 D17 3.09558 0.00020 0.00000 0.02626 0.02625 3.12183 D18 -0.05564 0.00029 0.00000 0.02615 0.02614 -0.02950 D19 0.02457 -0.00027 0.00000 -0.01415 -0.01414 0.01043 D20 -3.12665 -0.00018 0.00000 -0.01426 -0.01425 -3.14090 D21 -0.37398 0.00060 0.00000 -0.09184 -0.09193 -0.46591 D22 3.05622 -0.00096 0.00000 -0.08755 -0.08773 2.96849 D23 1.33743 -0.00161 0.00000 -0.08470 -0.08486 1.25257 D24 2.76730 0.00085 0.00000 -0.08962 -0.08968 2.67762 D25 -0.08569 -0.00070 0.00000 -0.08533 -0.08549 -0.17117 D26 -1.80447 -0.00136 0.00000 -0.08248 -0.08262 -1.88709 D27 -3.13568 0.00013 0.00000 0.00475 0.00475 -3.13093 D28 -0.00293 0.00019 0.00000 0.01049 0.01050 0.00758 D29 0.00625 -0.00015 0.00000 0.00231 0.00230 0.00855 D30 3.13901 -0.00009 0.00000 0.00806 0.00805 -3.13613 D31 0.52065 -0.00095 0.00000 0.00888 0.00844 0.52909 D32 -2.75759 -0.00118 0.00000 -0.01258 -0.01275 -2.77035 D33 -2.91873 0.00018 0.00000 0.00270 0.00235 -2.91638 D34 0.08622 -0.00005 0.00000 -0.01876 -0.01885 0.06737 D35 -1.13987 -0.00152 0.00000 -0.02120 -0.02146 -1.16134 D36 1.86507 -0.00175 0.00000 -0.04266 -0.04266 1.82241 D37 -0.91732 -0.00276 0.00000 -0.05356 -0.05315 -0.97047 D38 1.18739 -0.00271 0.00000 -0.05590 -0.05642 1.13097 D39 -2.97047 -0.00179 0.00000 -0.05389 -0.05378 -3.02425 D40 1.85516 -0.00353 0.00000 -0.03286 -0.03286 1.82230 Item Value Threshold Converged? Maximum Force 0.003535 0.000450 NO RMS Force 0.001078 0.000300 NO Maximum Displacement 0.383030 0.001800 NO RMS Displacement 0.105983 0.001200 NO Predicted change in Energy=-7.683630D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129228 -1.309767 1.566841 2 6 0 -0.296887 0.061936 1.437089 3 6 0 0.716610 0.846089 0.696558 4 6 0 1.403932 0.114509 -0.400646 5 6 0 1.024196 -1.317451 -0.539989 6 6 0 0.564989 -2.023970 0.569796 7 1 0 1.745874 2.711794 0.527135 8 1 0 -0.629963 -1.855705 2.366878 9 1 0 -0.909369 0.615184 2.149517 10 6 0 1.001861 2.113044 1.030444 11 6 0 2.302619 0.669882 -1.224903 12 1 0 1.377710 -1.841623 -1.430101 13 1 0 0.606800 -3.107182 0.597116 14 1 0 2.789890 0.132158 -2.025723 15 8 0 -0.707751 -0.895413 -1.231145 16 16 0 -1.612672 -0.022383 -0.464832 17 8 0 -1.968942 1.344819 -0.663905 18 1 0 0.502132 2.642688 1.828013 19 1 0 2.612464 1.704030 -1.158035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387989 0.000000 3 C 2.473975 1.480020 0.000000 4 C 2.872307 2.504559 1.487103 0.000000 5 C 2.401912 2.748965 2.510889 1.487994 0.000000 6 C 1.409298 2.417856 2.876855 2.493727 1.393436 7 H 4.557407 3.467368 2.137509 2.779135 4.230176 8 H 1.090341 2.157034 3.450061 3.959503 3.387600 9 H 2.157213 1.090308 2.192764 3.479276 3.834996 10 C 3.644547 2.461534 1.340904 2.490747 3.772937 11 C 4.198420 3.770044 2.497696 1.339954 2.460278 12 H 3.396380 3.827347 3.490490 2.210637 1.091800 13 H 2.170900 3.400811 3.956046 3.465580 2.161103 14 H 4.848393 4.639417 3.495568 2.135900 2.725150 15 O 2.887058 2.864402 2.962714 2.483723 1.911925 16 S 2.825891 2.314239 2.743834 3.020390 2.938695 17 O 3.925252 2.975858 3.051521 3.599895 4.007732 18 H 4.011076 2.729750 2.134001 3.488818 4.643564 19 H 4.901510 4.230304 2.787444 2.135595 3.468995 6 7 8 9 10 6 C 0.000000 7 H 4.880960 0.000000 8 H 2.164654 5.467295 0.000000 9 H 3.410921 3.752095 2.496118 0.000000 10 C 4.185443 1.079527 4.494427 2.673707 0.000000 11 C 3.673846 2.747545 5.280106 4.659030 2.976789 12 H 2.166415 4.969902 4.295113 4.907167 4.672786 13 H 1.084363 5.929830 2.495563 4.308680 5.253057 14 H 4.041756 3.776451 5.911171 5.599148 4.057230 15 O 2.477276 4.703592 3.724779 3.708292 4.133809 16 S 3.133530 4.442922 3.513598 2.781357 3.692110 17 O 4.392216 4.133649 4.606720 3.093607 3.505232 18 H 4.833711 1.801097 4.669857 2.491280 1.079985 19 H 4.590811 2.146244 5.967417 4.952655 2.747868 11 12 13 14 15 11 C 0.000000 12 H 2.684254 0.000000 13 H 4.523469 2.511086 0.000000 14 H 1.080691 2.498965 4.705156 0.000000 15 O 3.393010 2.298705 3.156344 3.731052 0.000000 16 S 4.048017 3.630945 3.945856 4.673630 1.472515 17 O 4.360790 4.684074 5.295747 5.096232 2.632680 18 H 4.056354 5.611683 5.881078 5.136913 4.831193 19 H 1.081636 3.764345 5.500092 1.804202 4.217379 16 17 18 19 16 S 0.000000 17 O 1.426814 0.000000 18 H 4.102699 3.741701 0.000000 19 H 4.616580 4.621956 3.775058 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 -0.301668 -1.251900 1.593312 2 6 0 -0.259166 0.128218 1.451957 3 6 0 0.848335 0.741456 0.685249 4 6 0 1.394006 -0.095616 -0.416126 5 6 0 0.796292 -1.453223 -0.533454 6 6 0 0.255404 -2.072081 0.591765 7 1 0 2.148438 2.425384 0.477732 8 1 0 -0.864864 -1.708121 2.407877 9 1 0 -0.765659 0.774579 2.169211 10 6 0 1.331095 1.952065 1.000512 11 6 0 2.351345 0.308564 -1.262069 12 1 0 1.047995 -2.032430 -1.424067 13 1 0 0.130905 -3.148599 0.629872 14 1 0 2.734824 -0.303900 -2.065639 15 8 0 -0.863239 -0.775360 -1.198220 16 16 0 -1.608512 0.232348 -0.425308 17 8 0 -1.754369 1.636473 -0.632574 18 1 0 0.934006 2.558435 1.801139 19 1 0 2.817537 1.283279 -1.211726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2857184 1.1042715 0.9473297 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 349.7459855813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Exo\altexo_Min_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998078 0.041399 0.046015 -0.002923 Ang= 7.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.959283159040E-02 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000470552 -0.001301885 -0.000307148 2 6 -0.000580067 0.000685946 -0.000564591 3 6 0.000163120 -0.000246884 0.000024043 4 6 -0.000018845 -0.000033312 0.000104582 5 6 -0.000662622 0.000941591 -0.001244923 6 6 -0.000182108 -0.000146583 0.001510536 7 1 0.000002340 0.000029975 0.000004468 8 1 0.000041591 -0.000023209 0.000040284 9 1 0.000106855 0.000028079 0.000207351 10 6 -0.000324218 0.000225498 -0.000151536 11 6 0.000285719 -0.000117455 0.000115010 12 1 -0.000045130 -0.000055670 -0.000089814 13 1 -0.000168018 -0.000046845 -0.000059172 14 1 0.000004337 0.000007332 -0.000004087 15 8 0.001204891 -0.000924344 -0.000468216 16 16 -0.000162373 0.000670271 0.001090800 17 8 -0.000164745 0.000285034 -0.000186395 18 1 0.000011807 0.000004765 -0.000006426 19 1 0.000016915 0.000017697 -0.000014764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001510536 RMS 0.000480838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001238075 RMS 0.000314261 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04421 0.00303 0.00873 0.01070 0.01172 Eigenvalues --- 0.01688 0.01840 0.01933 0.02007 0.02081 Eigenvalues --- 0.02406 0.02900 0.03833 0.04425 0.04523 Eigenvalues --- 0.04840 0.06658 0.07863 0.08379 0.08543 Eigenvalues --- 0.08596 0.10165 0.10451 0.10687 0.10804 Eigenvalues --- 0.10913 0.13663 0.14389 0.14903 0.15602 Eigenvalues --- 0.17928 0.19294 0.26032 0.26392 0.26849 Eigenvalues --- 0.26898 0.27285 0.27932 0.27990 0.28053 Eigenvalues --- 0.31564 0.36980 0.37439 0.39378 0.45990 Eigenvalues --- 0.50319 0.58218 0.61146 0.73006 0.75585 Eigenvalues --- 0.77311 Eigenvectors required to have negative eigenvalues: R12 D1 D21 D31 D9 1 -0.76845 -0.19893 -0.18563 0.18072 0.17880 D3 R18 D32 D24 R2 1 -0.17824 0.16666 0.16076 -0.15614 -0.13337 RFO step: Lambda0=5.499925133D-05 Lambda=-9.26491125D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03231304 RMS(Int)= 0.00022823 Iteration 2 RMS(Cart)= 0.00042704 RMS(Int)= 0.00005112 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62292 0.00082 0.00000 -0.00247 -0.00247 2.62045 R2 2.66319 -0.00084 0.00000 0.00280 0.00284 2.66603 R3 2.06045 0.00002 0.00000 0.00005 0.00005 2.06049 R4 2.79683 0.00014 0.00000 -0.00072 -0.00076 2.79607 R5 2.06038 0.00009 0.00000 0.00028 0.00028 2.06066 R6 2.81022 0.00005 0.00000 -0.00014 -0.00018 2.81004 R7 2.53394 0.00014 0.00000 0.00084 0.00084 2.53479 R8 2.81190 -0.00014 0.00000 -0.00164 -0.00164 2.81026 R9 2.53215 0.00011 0.00000 0.00039 0.00039 2.53254 R10 2.63321 0.00108 0.00000 -0.00295 -0.00292 2.63030 R11 2.06320 0.00009 0.00000 -0.00009 -0.00009 2.06311 R12 3.61301 -0.00095 0.00000 0.03804 0.03804 3.65106 R13 2.04915 0.00004 0.00000 0.00050 0.00050 2.04965 R14 2.04001 0.00002 0.00000 0.00019 0.00019 2.04020 R15 2.04088 -0.00001 0.00000 0.00002 0.00002 2.04090 R16 2.04221 0.00000 0.00000 -0.00007 -0.00007 2.04214 R17 2.04400 0.00002 0.00000 -0.00012 -0.00012 2.04387 R18 2.78265 0.00124 0.00000 -0.00362 -0.00362 2.77903 R19 2.69629 0.00034 0.00000 -0.00098 -0.00098 2.69531 A1 2.08771 -0.00017 0.00000 0.00141 0.00134 2.08904 A2 2.10360 0.00008 0.00000 0.00030 0.00033 2.10393 A3 2.08471 0.00007 0.00000 -0.00164 -0.00159 2.08311 A4 2.08021 0.00006 0.00000 0.00626 0.00606 2.08627 A5 2.10394 -0.00005 0.00000 -0.00045 -0.00043 2.10351 A6 2.02949 -0.00006 0.00000 0.00003 0.00007 2.02956 A7 2.00978 0.00008 0.00000 0.00235 0.00210 2.01188 A8 2.11963 -0.00017 0.00000 -0.00192 -0.00181 2.11782 A9 2.15342 0.00009 0.00000 -0.00027 -0.00016 2.15326 A10 2.00928 -0.00020 0.00000 0.00193 0.00173 2.01101 A11 2.16511 0.00019 0.00000 0.00005 0.00014 2.16525 A12 2.10879 0.00000 0.00000 -0.00197 -0.00188 2.10691 A13 2.09146 0.00011 0.00000 -0.00116 -0.00123 2.09023 A14 2.04399 0.00010 0.00000 0.00127 0.00130 2.04529 A15 1.62342 -0.00052 0.00000 0.00119 0.00119 1.62461 A16 2.10900 -0.00020 0.00000 0.00144 0.00147 2.11046 A17 1.67227 0.00017 0.00000 -0.00172 -0.00172 1.67055 A18 1.67556 0.00032 0.00000 -0.00468 -0.00469 1.67087 A19 2.05878 0.00003 0.00000 0.00160 0.00155 2.06033 A20 2.10297 -0.00009 0.00000 -0.00264 -0.00262 2.10036 A21 2.11047 0.00004 0.00000 0.00062 0.00064 2.11111 A22 2.15865 0.00003 0.00000 0.00020 0.00020 2.15885 A23 2.15176 0.00000 0.00000 0.00029 0.00029 2.15205 A24 1.97274 -0.00003 0.00000 -0.00049 -0.00049 1.97226 A25 2.15556 0.00000 0.00000 -0.00017 -0.00017 2.15540 A26 2.15360 0.00002 0.00000 0.00058 0.00058 2.15418 A27 1.97401 -0.00002 0.00000 -0.00041 -0.00041 1.97360 A28 2.09375 -0.00111 0.00000 -0.00448 -0.00448 2.08927 A29 2.27700 -0.00017 0.00000 0.00316 0.00316 2.28016 D1 -0.50614 -0.00018 0.00000 0.01581 0.01587 -0.49027 D2 3.04186 -0.00004 0.00000 -0.00049 -0.00045 3.04141 D3 2.76456 -0.00001 0.00000 0.01531 0.01535 2.77990 D4 0.02937 0.00014 0.00000 -0.00100 -0.00098 0.02839 D5 -0.03421 0.00020 0.00000 0.00754 0.00756 -0.02664 D6 -3.01866 0.00036 0.00000 0.01047 0.01047 -3.00819 D7 2.97969 0.00003 0.00000 0.00819 0.00822 2.98791 D8 -0.00477 0.00019 0.00000 0.01111 0.01113 0.00636 D9 0.53383 0.00004 0.00000 -0.04086 -0.04086 0.49297 D10 -2.57991 -0.00006 0.00000 -0.04698 -0.04698 -2.62689 D11 -2.99723 -0.00009 0.00000 -0.02542 -0.02540 -3.02262 D12 0.17222 -0.00019 0.00000 -0.03154 -0.03152 0.14070 D13 -0.05691 0.00020 0.00000 0.04063 0.04064 -0.01627 D14 3.08268 0.00010 0.00000 0.05005 0.05006 3.13275 D15 3.05623 0.00030 0.00000 0.04686 0.04687 3.10310 D16 -0.08736 0.00020 0.00000 0.05627 0.05630 -0.03107 D17 3.12183 0.00006 0.00000 0.00486 0.00485 3.12668 D18 -0.02950 0.00005 0.00000 0.00467 0.00466 -0.02484 D19 0.01043 -0.00005 0.00000 -0.00182 -0.00181 0.00862 D20 -3.14090 -0.00005 0.00000 -0.00201 -0.00200 3.14028 D21 -0.46591 -0.00022 0.00000 -0.01900 -0.01899 -0.48490 D22 2.96849 -0.00022 0.00000 -0.02497 -0.02497 2.94352 D23 1.25257 -0.00032 0.00000 -0.02046 -0.02046 1.23211 D24 2.67762 -0.00012 0.00000 -0.02809 -0.02808 2.64954 D25 -0.17117 -0.00013 0.00000 -0.03406 -0.03405 -0.20523 D26 -1.88709 -0.00022 0.00000 -0.02955 -0.02955 -1.91663 D27 -3.13093 0.00005 0.00000 -0.00179 -0.00179 -3.13272 D28 0.00758 0.00005 0.00000 -0.00153 -0.00152 0.00606 D29 0.00855 -0.00005 0.00000 0.00814 0.00814 0.01669 D30 -3.13613 -0.00005 0.00000 0.00841 0.00840 -3.12773 D31 0.52909 0.00008 0.00000 -0.00670 -0.00672 0.52237 D32 -2.77035 -0.00010 0.00000 -0.00995 -0.00995 -2.78030 D33 -2.91638 0.00013 0.00000 -0.00056 -0.00057 -2.91695 D34 0.06737 -0.00005 0.00000 -0.00381 -0.00380 0.06357 D35 -1.16134 0.00057 0.00000 -0.00688 -0.00688 -1.16822 D36 1.82241 0.00039 0.00000 -0.01012 -0.01012 1.81230 D37 -0.97047 0.00026 0.00000 0.00318 0.00322 -0.96726 D38 1.13097 0.00031 0.00000 0.00198 0.00194 1.13291 D39 -3.02425 0.00020 0.00000 0.00226 0.00226 -3.02198 D40 1.82230 0.00031 0.00000 0.01941 0.01941 1.84171 Item Value Threshold Converged? Maximum Force 0.001238 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.092489 0.001800 NO RMS Displacement 0.032347 0.001200 NO Predicted change in Energy=-1.979559D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115119 -1.318510 1.569343 2 6 0 -0.277022 0.053895 1.454523 3 6 0 0.715354 0.844216 0.693047 4 6 0 1.410036 0.109756 -0.397447 5 6 0 1.020704 -1.317555 -0.548284 6 6 0 0.562957 -2.029356 0.556783 7 1 0 1.696931 2.731668 0.479628 8 1 0 -0.607923 -1.869515 2.370864 9 1 0 -0.877914 0.603274 2.179919 10 6 0 0.972046 2.124370 1.000516 11 6 0 2.332231 0.656433 -1.201642 12 1 0 1.361122 -1.835125 -1.447258 13 1 0 0.588935 -3.113567 0.571929 14 1 0 2.825822 0.116107 -1.996772 15 8 0 -0.731535 -0.875642 -1.231814 16 16 0 -1.619867 -0.002544 -0.450000 17 8 0 -1.985495 1.362589 -0.642467 18 1 0 0.465974 2.657078 1.792037 19 1 0 2.657026 1.685067 -1.122798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386685 0.000000 3 C 2.476886 1.479616 0.000000 4 C 2.869548 2.505809 1.487007 0.000000 5 C 2.403005 2.752490 2.511453 1.487128 0.000000 6 C 1.410803 2.418975 2.880835 2.490762 1.391892 7 H 4.568911 3.466608 2.138110 2.779567 4.232032 8 H 1.090366 2.156081 3.454051 3.956415 3.387995 9 H 2.155902 1.090453 2.192566 3.481536 3.838935 10 C 3.654985 2.460316 1.341351 2.490945 3.774652 11 C 4.191453 3.771798 2.497879 1.340160 2.458376 12 H 3.397949 3.830437 3.489526 2.210669 1.091750 13 H 2.170888 3.400246 3.961653 3.464636 2.160314 14 H 4.839879 4.641437 3.495617 2.135961 2.722491 15 O 2.902168 2.878720 2.959136 2.500701 1.932056 16 S 2.841440 2.331014 2.734377 3.032439 2.951530 17 O 3.946987 3.004817 3.057269 3.627569 4.028558 18 H 4.023998 2.728097 2.134582 3.489118 4.645701 19 H 4.894271 4.232250 2.788263 2.136054 3.467472 6 7 8 9 10 6 C 0.000000 7 H 4.894813 0.000000 8 H 2.165040 5.482701 0.000000 9 H 3.411953 3.748450 2.494802 0.000000 10 C 4.197343 1.079627 4.508356 2.669658 0.000000 11 C 3.665495 2.745337 5.271406 4.662919 2.975641 12 H 2.165866 4.968023 4.296089 4.910752 4.671250 13 H 1.084628 5.950037 2.493252 4.307225 5.269387 14 H 4.030411 3.774666 5.899961 5.603547 4.056271 15 O 2.491154 4.673239 3.739299 3.721363 4.109203 16 S 3.144249 4.397871 3.530848 2.798926 3.653186 17 O 4.408866 4.085797 4.628646 3.125565 3.467960 18 H 4.847465 1.800899 4.688106 2.484874 1.079997 19 H 4.582910 2.141243 5.958240 4.957219 2.746016 11 12 13 14 15 11 C 0.000000 12 H 2.685375 0.000000 13 H 4.516363 2.511534 0.000000 14 H 1.080655 2.500923 4.693898 0.000000 15 O 3.425613 2.312193 3.163137 3.771407 0.000000 16 S 4.076554 3.638567 3.949887 4.708580 1.470601 17 O 4.410680 4.698182 5.304566 5.151372 2.632380 18 H 4.055566 5.610188 5.899502 5.136194 4.801855 19 H 1.081571 3.765156 5.493268 1.803873 4.248701 16 17 18 19 16 S 0.000000 17 O 1.426294 0.000000 18 H 4.055989 3.689473 0.000000 19 H 4.646773 4.678431 3.773828 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 -0.223510 -1.291303 1.583158 2 6 0 -0.256298 0.089863 1.464000 3 6 0 0.797905 0.780276 0.688598 4 6 0 1.408135 -0.020245 -0.405925 5 6 0 0.884093 -1.404880 -0.546337 6 6 0 0.373272 -2.066481 0.566636 7 1 0 1.950988 2.565784 0.456489 8 1 0 -0.757362 -1.790546 2.392267 9 1 0 -0.794639 0.696028 2.193274 10 6 0 1.177719 2.031479 0.987684 11 6 0 2.368993 0.434103 -1.222226 12 1 0 1.164246 -1.955352 -1.446566 13 1 0 0.296883 -3.148237 0.586291 14 1 0 2.800611 -0.153146 -2.020135 15 8 0 -0.825939 -0.801677 -1.213255 16 16 0 -1.619221 0.154112 -0.425958 17 8 0 -1.856348 1.547026 -0.620572 18 1 0 0.732918 2.612312 1.782150 19 1 0 2.790343 1.427702 -1.151359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2873385 1.1009836 0.9398771 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 349.4180801681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Exo\altexo_Min_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999580 -0.003998 0.002372 -0.028608 Ang= -3.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953384965590E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000565444 0.001341967 0.000287001 2 6 0.000719283 -0.000593032 0.000621958 3 6 -0.000094773 -0.000061524 0.000048232 4 6 -0.000269723 -0.000063048 -0.000123916 5 6 0.000898610 -0.000914479 0.001253006 6 6 0.000607750 0.000184736 -0.001465835 7 1 0.000000759 -0.000012931 -0.000002373 8 1 -0.000054702 -0.000000570 -0.000034405 9 1 0.000011412 -0.000053670 -0.000055438 10 6 -0.000107536 0.000025507 -0.000126377 11 6 0.000070406 -0.000021419 0.000060775 12 1 -0.000204440 0.000108316 -0.000002144 13 1 -0.000088287 0.000013907 -0.000064414 14 1 -0.000007887 -0.000000323 -0.000005331 15 8 -0.001159139 0.001045534 0.000533292 16 16 0.000077370 -0.000730619 -0.001115961 17 8 0.000154056 -0.000250651 0.000163637 18 1 -0.000000201 -0.000004059 0.000006563 19 1 0.000012485 -0.000013641 0.000021730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465835 RMS 0.000496761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001361008 RMS 0.000322615 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04827 0.00299 0.00859 0.01068 0.01165 Eigenvalues --- 0.01689 0.01837 0.01934 0.02023 0.02077 Eigenvalues --- 0.02452 0.02912 0.03835 0.04427 0.04528 Eigenvalues --- 0.04898 0.06720 0.07861 0.08368 0.08543 Eigenvalues --- 0.08596 0.10177 0.10461 0.10687 0.10806 Eigenvalues --- 0.10919 0.13666 0.14411 0.14906 0.15622 Eigenvalues --- 0.17932 0.19382 0.26034 0.26390 0.26849 Eigenvalues --- 0.26898 0.27286 0.27932 0.27992 0.28054 Eigenvalues --- 0.31421 0.36999 0.37439 0.39393 0.45985 Eigenvalues --- 0.50322 0.58238 0.61185 0.73029 0.75587 Eigenvalues --- 0.77307 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D10 D3 1 -0.75966 0.22599 -0.20703 0.18930 -0.18789 D31 R18 D32 D21 R2 1 0.18001 0.16640 0.16614 -0.14549 -0.13405 RFO step: Lambda0=6.031799334D-05 Lambda=-3.58973284D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01227550 RMS(Int)= 0.00004247 Iteration 2 RMS(Cart)= 0.00007235 RMS(Int)= 0.00000896 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62045 -0.00085 0.00000 0.00146 0.00147 2.62192 R2 2.66603 0.00092 0.00000 -0.00173 -0.00172 2.66431 R3 2.06049 0.00000 0.00000 0.00010 0.00010 2.06059 R4 2.79607 -0.00025 0.00000 -0.00029 -0.00029 2.79578 R5 2.06066 -0.00007 0.00000 -0.00005 -0.00005 2.06061 R6 2.81004 -0.00001 0.00000 -0.00001 -0.00001 2.81003 R7 2.53479 -0.00004 0.00000 -0.00009 -0.00009 2.53470 R8 2.81026 -0.00004 0.00000 0.00116 0.00115 2.81142 R9 2.53254 -0.00001 0.00000 -0.00028 -0.00028 2.53226 R10 2.63030 -0.00112 0.00000 0.00215 0.00215 2.63244 R11 2.06311 -0.00011 0.00000 -0.00009 -0.00009 2.06302 R12 3.65106 0.00100 0.00000 -0.03424 -0.03424 3.61682 R13 2.04965 -0.00002 0.00000 -0.00039 -0.00039 2.04926 R14 2.04020 -0.00001 0.00000 -0.00008 -0.00008 2.04011 R15 2.04090 0.00000 0.00000 0.00002 0.00002 2.04091 R16 2.04214 0.00000 0.00000 -0.00004 -0.00004 2.04210 R17 2.04387 -0.00001 0.00000 0.00004 0.00004 2.04391 R18 2.77903 -0.00123 0.00000 0.00216 0.00216 2.78119 R19 2.69531 -0.00030 0.00000 0.00030 0.00030 2.69561 A1 2.08904 0.00012 0.00000 -0.00027 -0.00028 2.08876 A2 2.10393 -0.00005 0.00000 -0.00062 -0.00062 2.10331 A3 2.08311 -0.00005 0.00000 0.00069 0.00069 2.08381 A4 2.08627 -0.00001 0.00000 -0.00036 -0.00037 2.08590 A5 2.10351 0.00003 0.00000 -0.00100 -0.00099 2.10252 A6 2.02956 0.00005 0.00000 -0.00035 -0.00035 2.02920 A7 2.01188 -0.00006 0.00000 -0.00092 -0.00094 2.01094 A8 2.11782 0.00006 0.00000 0.00103 0.00104 2.11886 A9 2.15326 0.00000 0.00000 -0.00005 -0.00004 2.15322 A10 2.01101 0.00021 0.00000 -0.00110 -0.00114 2.00987 A11 2.16525 -0.00011 0.00000 0.00108 0.00109 2.16634 A12 2.10691 -0.00010 0.00000 0.00001 0.00003 2.10694 A13 2.09023 -0.00010 0.00000 -0.00309 -0.00313 2.08711 A14 2.04529 -0.00007 0.00000 0.00035 0.00036 2.04565 A15 1.62461 0.00042 0.00000 0.00614 0.00615 1.63077 A16 2.11046 0.00018 0.00000 0.00071 0.00072 2.11118 A17 1.67055 -0.00006 0.00000 0.00338 0.00340 1.67395 A18 1.67087 -0.00040 0.00000 -0.00257 -0.00257 1.66830 A19 2.06033 0.00000 0.00000 -0.00189 -0.00191 2.05842 A20 2.10036 0.00006 0.00000 0.00166 0.00167 2.10203 A21 2.11111 -0.00004 0.00000 -0.00004 -0.00004 2.11107 A22 2.15885 -0.00001 0.00000 -0.00002 -0.00002 2.15883 A23 2.15205 0.00000 0.00000 -0.00016 -0.00016 2.15189 A24 1.97226 0.00001 0.00000 0.00017 0.00017 1.97243 A25 2.15540 0.00000 0.00000 0.00024 0.00024 2.15563 A26 2.15418 -0.00001 0.00000 -0.00026 -0.00026 2.15392 A27 1.97360 0.00001 0.00000 0.00003 0.00003 1.97363 A28 2.08927 0.00136 0.00000 0.00817 0.00817 2.09744 A29 2.28016 0.00015 0.00000 -0.00008 -0.00008 2.28009 D1 -0.49027 0.00023 0.00000 -0.00605 -0.00605 -0.49632 D2 3.04141 0.00001 0.00000 -0.00098 -0.00098 3.04043 D3 2.77990 0.00012 0.00000 -0.00425 -0.00426 2.77565 D4 0.02839 -0.00010 0.00000 0.00082 0.00082 0.02921 D5 -0.02664 -0.00011 0.00000 0.00073 0.00073 -0.02592 D6 -3.00819 -0.00020 0.00000 0.00265 0.00264 -3.00555 D7 2.98791 0.00000 0.00000 -0.00114 -0.00115 2.98677 D8 0.00636 -0.00009 0.00000 0.00078 0.00077 0.00713 D9 0.49297 -0.00024 0.00000 -0.00163 -0.00164 0.49134 D10 -2.62689 -0.00022 0.00000 -0.00467 -0.00467 -2.63156 D11 -3.02262 -0.00004 0.00000 -0.00664 -0.00664 -3.02927 D12 0.14070 -0.00001 0.00000 -0.00968 -0.00968 0.13102 D13 -0.01627 0.00004 0.00000 0.01298 0.01298 -0.00329 D14 3.13275 0.00013 0.00000 0.01529 0.01528 -3.13516 D15 3.10310 0.00002 0.00000 0.01610 0.01610 3.11920 D16 -0.03107 0.00011 0.00000 0.01840 0.01840 -0.01267 D17 3.12668 -0.00002 0.00000 0.00282 0.00282 3.12950 D18 -0.02484 -0.00001 0.00000 0.00261 0.00261 -0.02223 D19 0.00862 0.00001 0.00000 -0.00046 -0.00046 0.00816 D20 3.14028 0.00002 0.00000 -0.00067 -0.00067 3.13962 D21 -0.48490 0.00010 0.00000 -0.01846 -0.01846 -0.50336 D22 2.94352 0.00001 0.00000 -0.01099 -0.01099 2.93253 D23 1.23211 0.00026 0.00000 -0.01136 -0.01137 1.22074 D24 2.64954 0.00001 0.00000 -0.02068 -0.02067 2.62887 D25 -0.20523 -0.00008 0.00000 -0.01320 -0.01321 -0.21843 D26 -1.91663 0.00017 0.00000 -0.01358 -0.01358 -1.93022 D27 -3.13272 -0.00004 0.00000 -0.00019 -0.00019 -3.13291 D28 0.00606 -0.00003 0.00000 0.00037 0.00036 0.00642 D29 0.01669 0.00006 0.00000 0.00224 0.00224 0.01893 D30 -3.12773 0.00007 0.00000 0.00279 0.00279 -3.12493 D31 0.52237 -0.00013 0.00000 0.01137 0.01136 0.53373 D32 -2.78030 -0.00003 0.00000 0.00960 0.00960 -2.77070 D33 -2.91695 -0.00009 0.00000 0.00352 0.00351 -2.91343 D34 0.06357 0.00001 0.00000 0.00175 0.00175 0.06532 D35 -1.16822 -0.00056 0.00000 0.00275 0.00275 -1.16547 D36 1.81230 -0.00046 0.00000 0.00098 0.00099 1.81328 D37 -0.96726 -0.00028 0.00000 -0.00825 -0.00825 -0.97551 D38 1.13291 -0.00033 0.00000 -0.01006 -0.01006 1.12284 D39 -3.02198 -0.00023 0.00000 -0.00919 -0.00919 -3.03117 D40 1.84171 -0.00029 0.00000 -0.00561 -0.00561 1.83610 Item Value Threshold Converged? Maximum Force 0.001361 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.042996 0.001800 NO RMS Displacement 0.012272 0.001200 NO Predicted change in Energy= 1.218938D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111872 -1.318327 1.566860 2 6 0 -0.277074 0.054398 1.451157 3 6 0 0.713764 0.846076 0.689382 4 6 0 1.411047 0.110434 -0.398644 5 6 0 1.011283 -1.313904 -0.556158 6 6 0 0.561252 -2.028429 0.551748 7 1 0 1.686870 2.736884 0.467932 8 1 0 -0.600639 -1.868904 2.371214 9 1 0 -0.875704 0.602534 2.179323 10 6 0 0.964843 2.128566 0.991501 11 6 0 2.344847 0.651185 -1.193150 12 1 0 1.344767 -1.829003 -1.459083 13 1 0 0.588362 -3.112430 0.564999 14 1 0 2.839916 0.109314 -1.986275 15 8 0 -0.726713 -0.871966 -1.224905 16 16 0 -1.624141 -0.009364 -0.439684 17 8 0 -1.991843 1.357075 -0.619714 18 1 0 0.456385 2.662199 1.780879 19 1 0 2.678913 1.676301 -1.107277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387463 0.000000 3 C 2.477152 1.479464 0.000000 4 C 2.867725 2.504926 1.487002 0.000000 5 C 2.401812 2.749805 2.511056 1.487737 0.000000 6 C 1.409891 2.418656 2.881836 2.490006 1.393028 7 H 4.570323 3.466920 2.138020 2.779437 4.232501 8 H 1.090419 2.156453 3.453596 3.954336 3.387599 9 H 2.155981 1.090429 2.192177 3.480992 3.836184 10 C 3.656696 2.460857 1.341305 2.490875 3.774654 11 C 4.187135 3.771338 2.498469 1.340013 2.458806 12 H 3.396898 3.827148 3.488569 2.211412 1.091701 13 H 2.170911 3.400449 3.962444 3.462986 2.161145 14 H 4.834872 4.640537 3.496067 2.135941 2.722992 15 O 2.893305 2.867338 2.948073 2.493558 1.913938 16 S 2.833119 2.322484 2.733563 3.037828 2.942932 17 O 3.933595 2.987626 3.048797 3.630791 4.019569 18 H 4.026575 2.728975 2.134458 3.489012 4.645326 19 H 4.889508 4.232495 2.789098 2.135787 3.467860 6 7 8 9 10 6 C 0.000000 7 H 4.897167 0.000000 8 H 2.164694 5.483471 0.000000 9 H 3.411130 3.748478 2.494090 0.000000 10 C 4.199628 1.079582 4.509336 2.669702 0.000000 11 C 3.661449 2.746319 5.266064 4.663463 2.976536 12 H 2.167281 4.967670 4.296204 4.907225 4.670339 13 H 1.084421 5.952361 2.494492 4.307027 5.271782 14 H 4.025396 3.775814 5.893936 5.603687 4.057146 15 O 2.480474 4.659922 3.733879 3.712831 4.095975 16 S 3.136161 4.396412 3.522300 2.791733 3.649915 17 O 4.399120 4.076736 4.613896 3.106398 3.454448 18 H 4.850128 1.800973 4.690062 2.485042 1.080005 19 H 4.578414 2.142491 5.951793 4.958832 2.747262 11 12 13 14 15 11 C 0.000000 12 H 2.687417 0.000000 13 H 4.510113 2.513213 0.000000 14 H 1.080631 2.504092 4.685950 0.000000 15 O 3.428626 2.293859 3.154814 3.776697 0.000000 16 S 4.093520 3.628316 3.941266 4.725869 1.471745 17 O 4.431026 4.689201 5.295043 5.174002 2.633521 18 H 4.056516 5.608696 5.902721 5.137110 4.787983 19 H 1.081590 3.767077 5.486242 1.803887 4.255090 16 17 18 19 16 S 0.000000 17 O 1.426453 0.000000 18 H 4.049288 3.668790 0.000000 19 H 4.669413 4.706972 3.775324 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 -0.237602 -1.274615 1.588195 2 6 0 -0.269771 0.105993 1.454252 3 6 0 0.792130 0.788296 0.682472 4 6 0 1.414292 -0.025476 -0.395425 5 6 0 0.878915 -1.406587 -0.534227 6 6 0 0.363040 -2.059675 0.582857 7 1 0 1.942829 2.573365 0.436404 8 1 0 -0.776486 -1.764811 2.399567 9 1 0 -0.812129 0.718879 2.174845 10 6 0 1.165963 2.044482 0.967683 11 6 0 2.395197 0.412158 -1.196634 12 1 0 1.160399 -1.963337 -1.430111 13 1 0 0.285511 -3.140968 0.610476 14 1 0 2.835026 -0.185366 -1.982306 15 8 0 -0.808944 -0.808001 -1.209493 16 16 0 -1.618339 0.147425 -0.436140 17 8 0 -1.852725 1.540452 -0.634405 18 1 0 0.712009 2.635047 1.749713 19 1 0 2.826626 1.401330 -1.124206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2933897 1.1026484 0.9390651 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 349.6305074037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Exo\altexo_Min_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.004539 0.003955 0.000465 Ang= 0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953805464212E-02 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220762 -0.000636010 -0.000252308 2 6 -0.000340717 0.000300211 -0.000178113 3 6 0.000110003 0.000040589 0.000018852 4 6 0.000179495 0.000108832 0.000002737 5 6 -0.000361146 0.000411285 -0.000571726 6 6 -0.000343292 -0.000117901 0.000730775 7 1 -0.000007153 0.000002204 -0.000007040 8 1 0.000051419 0.000005912 0.000023407 9 1 0.000058996 0.000007504 0.000077054 10 6 -0.000055918 0.000004240 -0.000082668 11 6 0.000019127 -0.000011917 0.000072840 12 1 0.000118700 -0.000063826 0.000002510 13 1 0.000002091 -0.000000732 0.000009943 14 1 0.000000956 -0.000000384 0.000003395 15 8 0.000447701 -0.000462187 -0.000367967 16 16 -0.000000173 0.000309864 0.000598663 17 8 -0.000091429 0.000102592 -0.000077627 18 1 -0.000000881 -0.000001199 0.000003317 19 1 -0.000008541 0.000000924 -0.000006044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730775 RMS 0.000236236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000786587 RMS 0.000156423 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05442 0.00410 0.00956 0.01079 0.01203 Eigenvalues --- 0.01690 0.01838 0.01933 0.02024 0.02083 Eigenvalues --- 0.02464 0.02913 0.03862 0.04428 0.04535 Eigenvalues --- 0.05026 0.06740 0.07860 0.08442 0.08547 Eigenvalues --- 0.08596 0.10182 0.10459 0.10688 0.10806 Eigenvalues --- 0.10917 0.13661 0.14410 0.14907 0.15627 Eigenvalues --- 0.17931 0.19410 0.26034 0.26394 0.26849 Eigenvalues --- 0.26898 0.27287 0.27932 0.27992 0.28054 Eigenvalues --- 0.31521 0.37007 0.37432 0.39394 0.45987 Eigenvalues --- 0.50322 0.58232 0.61194 0.73062 0.75588 Eigenvalues --- 0.77313 Eigenvectors required to have negative eigenvalues: R12 D1 D21 D31 D9 1 -0.76578 -0.19617 -0.18100 0.18089 0.18032 D3 R18 D32 D24 R2 1 -0.17731 0.17516 0.16809 -0.15465 -0.14157 RFO step: Lambda0=9.509503036D-06 Lambda=-1.04215368D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00602528 RMS(Int)= 0.00000980 Iteration 2 RMS(Cart)= 0.00001725 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62192 0.00041 0.00000 -0.00045 -0.00045 2.62147 R2 2.66431 -0.00044 0.00000 0.00039 0.00039 2.66470 R3 2.06059 -0.00001 0.00000 -0.00002 -0.00002 2.06057 R4 2.79578 0.00015 0.00000 0.00001 0.00001 2.79579 R5 2.06061 0.00002 0.00000 0.00002 0.00002 2.06063 R6 2.81003 0.00000 0.00000 -0.00006 -0.00006 2.80997 R7 2.53470 -0.00003 0.00000 0.00009 0.00009 2.53479 R8 2.81142 0.00009 0.00000 -0.00026 -0.00026 2.81116 R9 2.53226 -0.00004 0.00000 0.00001 0.00001 2.53227 R10 2.63244 0.00056 0.00000 -0.00053 -0.00053 2.63191 R11 2.06302 0.00006 0.00000 0.00006 0.00006 2.06308 R12 3.61682 -0.00039 0.00000 0.01197 0.01197 3.62879 R13 2.04926 0.00000 0.00000 0.00009 0.00009 2.04935 R14 2.04011 0.00000 0.00000 0.00004 0.00004 2.04016 R15 2.04091 0.00000 0.00000 0.00004 0.00004 2.04096 R16 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R17 2.04391 0.00000 0.00000 -0.00003 -0.00003 2.04388 R18 2.78119 0.00058 0.00000 -0.00057 -0.00057 2.78062 R19 2.69561 0.00013 0.00000 -0.00019 -0.00019 2.69542 A1 2.08876 -0.00002 0.00000 0.00046 0.00046 2.08922 A2 2.10331 0.00001 0.00000 -0.00007 -0.00006 2.10325 A3 2.08381 0.00001 0.00000 -0.00025 -0.00025 2.08355 A4 2.08590 0.00001 0.00000 0.00141 0.00140 2.08730 A5 2.10252 -0.00001 0.00000 -0.00013 -0.00013 2.10239 A6 2.02920 -0.00002 0.00000 -0.00012 -0.00012 2.02909 A7 2.01094 0.00004 0.00000 0.00054 0.00053 2.01147 A8 2.11886 0.00001 0.00000 -0.00020 -0.00019 2.11867 A9 2.15322 -0.00004 0.00000 -0.00032 -0.00031 2.15291 A10 2.00987 -0.00010 0.00000 0.00041 0.00040 2.01027 A11 2.16634 0.00002 0.00000 -0.00027 -0.00027 2.16607 A12 2.10694 0.00008 0.00000 -0.00015 -0.00014 2.10679 A13 2.08711 0.00005 0.00000 0.00037 0.00036 2.08747 A14 2.04565 0.00002 0.00000 -0.00023 -0.00023 2.04543 A15 1.63077 -0.00014 0.00000 0.00035 0.00035 1.63111 A16 2.11118 -0.00007 0.00000 -0.00011 -0.00011 2.11107 A17 1.67395 -0.00005 0.00000 -0.00172 -0.00172 1.67223 A18 1.66830 0.00021 0.00000 0.00132 0.00132 1.66963 A19 2.05842 -0.00001 0.00000 0.00056 0.00056 2.05897 A20 2.10203 -0.00002 0.00000 -0.00046 -0.00046 2.10157 A21 2.11107 0.00003 0.00000 0.00005 0.00005 2.11112 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15189 0.00000 0.00000 0.00004 0.00004 2.15193 A24 1.97243 0.00000 0.00000 -0.00004 -0.00004 1.97239 A25 2.15563 0.00000 0.00000 -0.00005 -0.00005 2.15558 A26 2.15392 0.00000 0.00000 0.00010 0.00010 2.15401 A27 1.97363 0.00000 0.00000 -0.00004 -0.00004 1.97359 A28 2.09744 -0.00079 0.00000 -0.00346 -0.00346 2.09398 A29 2.28009 -0.00004 0.00000 0.00059 0.00059 2.28067 D1 -0.49632 -0.00006 0.00000 0.00428 0.00429 -0.49203 D2 3.04043 0.00001 0.00000 0.00095 0.00095 3.04138 D3 2.77565 -0.00004 0.00000 0.00302 0.00302 2.77867 D4 0.02921 0.00004 0.00000 -0.00031 -0.00031 0.02889 D5 -0.02592 0.00007 0.00000 0.00221 0.00221 -0.02371 D6 -3.00555 0.00009 0.00000 0.00117 0.00117 -3.00438 D7 2.98677 0.00004 0.00000 0.00347 0.00348 2.99024 D8 0.00713 0.00006 0.00000 0.00244 0.00244 0.00957 D9 0.49134 0.00003 0.00000 -0.00913 -0.00913 0.48220 D10 -2.63156 -0.00001 0.00000 -0.01062 -0.01062 -2.64218 D11 -3.02927 -0.00004 0.00000 -0.00596 -0.00596 -3.03523 D12 0.13102 -0.00008 0.00000 -0.00744 -0.00744 0.12357 D13 -0.00329 0.00004 0.00000 0.00731 0.00731 0.00402 D14 -3.13516 0.00000 0.00000 0.00834 0.00834 -3.12682 D15 3.11920 0.00007 0.00000 0.00883 0.00883 3.12803 D16 -0.01267 0.00003 0.00000 0.00986 0.00986 -0.00281 D17 3.12950 0.00003 0.00000 0.00120 0.00120 3.13070 D18 -0.02223 0.00002 0.00000 0.00107 0.00107 -0.02115 D19 0.00816 -0.00001 0.00000 -0.00042 -0.00042 0.00774 D20 3.13962 -0.00002 0.00000 -0.00054 -0.00054 3.13907 D21 -0.50336 -0.00005 0.00000 -0.00125 -0.00125 -0.50461 D22 2.93253 -0.00002 0.00000 -0.00133 -0.00133 2.93120 D23 1.22074 -0.00018 0.00000 -0.00298 -0.00298 1.21776 D24 2.62887 -0.00001 0.00000 -0.00224 -0.00224 2.62663 D25 -0.21843 0.00002 0.00000 -0.00232 -0.00232 -0.22075 D26 -1.93022 -0.00014 0.00000 -0.00397 -0.00397 -1.93419 D27 -3.13291 0.00002 0.00000 -0.00015 -0.00015 -3.13305 D28 0.00642 0.00001 0.00000 -0.00013 -0.00013 0.00629 D29 0.01893 -0.00002 0.00000 0.00093 0.00093 0.01986 D30 -3.12493 -0.00003 0.00000 0.00095 0.00095 -3.12398 D31 0.53373 0.00002 0.00000 -0.00385 -0.00385 0.52988 D32 -2.77070 0.00000 0.00000 -0.00285 -0.00285 -2.77355 D33 -2.91343 0.00000 0.00000 -0.00378 -0.00378 -2.91721 D34 0.06532 -0.00002 0.00000 -0.00278 -0.00278 0.06254 D35 -1.16547 0.00020 0.00000 -0.00331 -0.00331 -1.16878 D36 1.81328 0.00018 0.00000 -0.00231 -0.00231 1.81097 D37 -0.97551 0.00008 0.00000 0.00170 0.00170 -0.97381 D38 1.12284 0.00010 0.00000 0.00190 0.00190 1.12474 D39 -3.03117 0.00006 0.00000 0.00172 0.00172 -3.02945 D40 1.83610 0.00018 0.00000 0.00569 0.00569 1.84179 Item Value Threshold Converged? Maximum Force 0.000787 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.018050 0.001800 NO RMS Displacement 0.006026 0.001200 NO Predicted change in Energy=-4.552859D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110036 -1.320223 1.567123 2 6 0 -0.272804 0.052866 1.455245 3 6 0 0.713930 0.845564 0.689210 4 6 0 1.412481 0.109476 -0.397658 5 6 0 1.011481 -1.314155 -0.557143 6 6 0 0.559601 -2.029710 0.548992 7 1 0 1.677610 2.740146 0.458380 8 1 0 -0.597248 -1.871653 2.371822 9 1 0 -0.868148 0.600326 2.186622 10 6 0 0.959482 2.130472 0.985766 11 6 0 2.349507 0.649286 -1.189011 12 1 0 1.345446 -1.828385 -1.460424 13 1 0 0.583223 -3.113870 0.559722 14 1 0 2.845716 0.107258 -1.981318 15 8 0 -0.732458 -0.868916 -1.226391 16 16 0 -1.624416 -0.005063 -0.436892 17 8 0 -1.994387 1.360690 -0.616672 18 1 0 0.449937 2.664889 1.773942 19 1 0 2.685346 1.673640 -1.101208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387222 0.000000 3 C 2.477960 1.479467 0.000000 4 C 2.867483 2.505322 1.486970 0.000000 5 C 2.402153 2.750971 2.511238 1.487602 0.000000 6 C 1.410097 2.418949 2.882824 2.489913 1.392749 7 H 4.572918 3.466890 2.138084 2.779122 4.232300 8 H 1.090408 2.156189 3.454509 3.953973 3.387867 9 H 2.155695 1.090440 2.192112 3.481480 3.837510 10 C 3.659117 2.460769 1.341354 2.490682 3.774748 11 C 4.186238 3.771514 2.498269 1.340019 2.458591 12 H 3.397454 3.828703 3.488515 2.211169 1.091734 13 H 2.170860 3.400436 3.963706 3.463265 2.160965 14 H 4.833798 4.640915 3.495901 2.135918 2.722702 15 O 2.897380 2.872653 2.949746 2.498962 1.920274 16 S 2.835325 2.326025 2.731215 3.039310 2.945528 17 O 3.937897 2.994510 3.050519 3.635967 4.024125 18 H 4.029574 2.728843 2.134545 3.488908 4.645652 19 H 4.888493 4.232376 2.788868 2.135832 3.467672 6 7 8 9 10 6 C 0.000000 7 H 4.899967 0.000000 8 H 2.164714 5.486795 0.000000 9 H 3.411361 3.747870 2.493665 0.000000 10 C 4.202117 1.079605 4.512378 2.669013 0.000000 11 C 3.660798 2.745366 5.264791 4.663753 2.975859 12 H 2.166989 4.966247 4.296748 4.909132 4.669621 13 H 1.084471 5.956296 2.494057 4.306801 5.275055 14 H 4.024354 3.774744 5.892360 5.604250 4.056459 15 O 2.483716 4.655342 3.737767 3.718298 4.092997 16 S 3.137052 4.386463 3.525352 2.796651 3.641565 17 O 4.401868 4.067210 4.618564 3.115289 3.447567 18 H 4.853019 1.800985 4.694068 2.483964 1.080027 19 H 4.577855 2.141327 5.950332 4.958744 2.746409 11 12 13 14 15 11 C 0.000000 12 H 2.687128 0.000000 13 H 4.509897 2.512857 0.000000 14 H 1.080633 2.503768 4.685235 0.000000 15 O 3.435817 2.300660 3.156111 3.784991 0.000000 16 S 4.097063 3.632108 3.941014 4.730745 1.471442 17 O 4.438816 4.694316 5.296194 5.182658 2.633508 18 H 4.055874 5.608259 5.906451 5.136459 4.784123 19 H 1.081572 3.766768 5.486152 1.803847 4.261648 16 17 18 19 16 S 0.000000 17 O 1.426352 0.000000 18 H 4.039724 3.659329 0.000000 19 H 4.672623 4.715147 3.774402 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 -0.224612 -1.282298 1.585729 2 6 0 -0.267692 0.098330 1.457693 3 6 0 0.784197 0.793485 0.683668 4 6 0 1.416492 -0.013051 -0.393728 5 6 0 0.893595 -1.398323 -0.537121 6 6 0 0.381172 -2.059025 0.576722 7 1 0 1.908560 2.594556 0.431969 8 1 0 -0.757947 -1.779965 2.396205 9 1 0 -0.813459 0.703857 2.181940 10 6 0 1.140179 2.055645 0.965552 11 6 0 2.396938 0.434199 -1.190186 12 1 0 1.181880 -1.950096 -1.433960 13 1 0 0.310701 -3.140951 0.600090 14 1 0 2.844426 -0.158034 -1.975541 15 8 0 -0.805050 -0.811421 -1.213587 16 16 0 -1.618892 0.135682 -0.435256 17 8 0 -1.869019 1.526172 -0.631353 18 1 0 0.678746 2.641406 1.746848 19 1 0 2.820313 1.426536 -1.113903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2932576 1.1020520 0.9377746 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 349.5461846658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Exo\altexo_Min_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.001022 0.000207 -0.004598 Ang= -0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953649881870E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069225 0.000180859 0.000052392 2 6 0.000115444 -0.000101556 0.000081090 3 6 -0.000004166 -0.000011276 0.000005195 4 6 -0.000080484 -0.000020670 -0.000035684 5 6 0.000135628 -0.000152809 0.000178771 6 6 0.000101223 0.000044138 -0.000198704 7 1 -0.000000275 -0.000001176 0.000000921 8 1 -0.000011147 -0.000002764 -0.000006125 9 1 -0.000002181 -0.000007431 -0.000005905 10 6 -0.000030476 0.000015060 -0.000028297 11 6 0.000031089 -0.000008113 0.000021586 12 1 -0.000068671 0.000013345 -0.000007537 13 1 -0.000014858 0.000000698 -0.000011106 14 1 -0.000001867 0.000000423 -0.000002507 15 8 -0.000083182 0.000192842 0.000091243 16 16 -0.000037813 -0.000113151 -0.000149287 17 8 0.000015674 -0.000026496 0.000009223 18 1 0.000001828 0.000000183 0.000000387 19 1 0.000003459 -0.000002106 0.000004342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198704 RMS 0.000072939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331327 RMS 0.000052881 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05578 0.00195 0.00981 0.01100 0.01266 Eigenvalues --- 0.01690 0.01832 0.01934 0.02029 0.02091 Eigenvalues --- 0.02481 0.02904 0.03880 0.04427 0.04541 Eigenvalues --- 0.05093 0.06776 0.07856 0.08456 0.08550 Eigenvalues --- 0.08596 0.10190 0.10462 0.10688 0.10807 Eigenvalues --- 0.10919 0.13662 0.14420 0.14907 0.15636 Eigenvalues --- 0.17934 0.19481 0.26034 0.26397 0.26849 Eigenvalues --- 0.26898 0.27283 0.27932 0.27992 0.28054 Eigenvalues --- 0.31410 0.37018 0.37425 0.39387 0.45961 Eigenvalues --- 0.50319 0.58249 0.61180 0.73054 0.75588 Eigenvalues --- 0.77313 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D3 D31 1 -0.76801 0.21213 -0.20155 -0.17939 0.17799 R18 D10 D32 D21 R2 1 0.17654 0.17284 0.16282 -0.15176 -0.14147 RFO step: Lambda0=9.849570305D-07 Lambda=-3.84567585D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00850663 RMS(Int)= 0.00001608 Iteration 2 RMS(Cart)= 0.00002731 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62147 -0.00013 0.00000 0.00009 0.00009 2.62156 R2 2.66470 0.00012 0.00000 -0.00024 -0.00024 2.66446 R3 2.06057 0.00000 0.00000 0.00003 0.00003 2.06060 R4 2.79579 -0.00003 0.00000 -0.00012 -0.00012 2.79567 R5 2.06063 -0.00001 0.00000 0.00002 0.00002 2.06065 R6 2.80997 -0.00001 0.00000 0.00002 0.00002 2.80998 R7 2.53479 0.00000 0.00000 0.00005 0.00005 2.53484 R8 2.81116 -0.00003 0.00000 0.00019 0.00019 2.81135 R9 2.53227 0.00001 0.00000 -0.00008 -0.00008 2.53219 R10 2.63191 -0.00016 0.00000 0.00031 0.00031 2.63222 R11 2.06308 -0.00002 0.00000 -0.00006 -0.00006 2.06301 R12 3.62879 0.00012 0.00000 -0.00622 -0.00622 3.62257 R13 2.04935 0.00000 0.00000 -0.00006 -0.00006 2.04929 R14 2.04016 0.00000 0.00000 -0.00001 -0.00001 2.04015 R15 2.04096 0.00000 0.00000 0.00001 0.00001 2.04097 R16 2.04210 0.00000 0.00000 -0.00003 -0.00003 2.04207 R17 2.04388 0.00000 0.00000 -0.00003 -0.00003 2.04385 R18 2.78062 -0.00014 0.00000 0.00030 0.00030 2.78093 R19 2.69542 -0.00003 0.00000 -0.00008 -0.00008 2.69534 A1 2.08922 0.00000 0.00000 0.00002 0.00002 2.08924 A2 2.10325 0.00000 0.00000 -0.00012 -0.00012 2.10313 A3 2.08355 0.00000 0.00000 0.00005 0.00005 2.08360 A4 2.08730 0.00001 0.00000 0.00082 0.00081 2.08811 A5 2.10239 0.00000 0.00000 -0.00034 -0.00034 2.10205 A6 2.02909 0.00000 0.00000 -0.00012 -0.00012 2.02897 A7 2.01147 -0.00002 0.00000 -0.00004 -0.00005 2.01141 A8 2.11867 0.00001 0.00000 0.00023 0.00023 2.11890 A9 2.15291 0.00001 0.00000 -0.00016 -0.00015 2.15276 A10 2.01027 0.00003 0.00000 -0.00027 -0.00029 2.00999 A11 2.16607 -0.00001 0.00000 0.00029 0.00029 2.16636 A12 2.10679 -0.00001 0.00000 -0.00003 -0.00003 2.10676 A13 2.08747 -0.00001 0.00000 -0.00112 -0.00112 2.08635 A14 2.04543 0.00000 0.00000 0.00055 0.00056 2.04598 A15 1.63111 0.00002 0.00000 0.00076 0.00076 1.63187 A16 2.11107 0.00002 0.00000 0.00025 0.00025 2.11132 A17 1.67223 0.00004 0.00000 0.00191 0.00191 1.67415 A18 1.66963 -0.00008 0.00000 -0.00166 -0.00166 1.66796 A19 2.05897 0.00001 0.00000 -0.00027 -0.00028 2.05870 A20 2.10157 0.00000 0.00000 0.00024 0.00024 2.10181 A21 2.11112 -0.00001 0.00000 0.00001 0.00001 2.11113 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15193 0.00000 0.00000 0.00001 0.00001 2.15195 A24 1.97239 0.00000 0.00000 -0.00001 -0.00001 1.97237 A25 2.15558 0.00000 0.00000 0.00003 0.00003 2.15562 A26 2.15401 0.00000 0.00000 -0.00001 -0.00001 2.15400 A27 1.97359 0.00000 0.00000 -0.00002 -0.00002 1.97357 A28 2.09398 0.00033 0.00000 0.00286 0.00286 2.09684 A29 2.28067 0.00000 0.00000 0.00039 0.00039 2.28106 D1 -0.49203 0.00003 0.00000 0.00032 0.00032 -0.49171 D2 3.04138 -0.00001 0.00000 -0.00068 -0.00068 3.04070 D3 2.77867 0.00002 0.00000 0.00077 0.00077 2.77943 D4 0.02889 -0.00001 0.00000 -0.00024 -0.00024 0.02865 D5 -0.02371 -0.00001 0.00000 0.00181 0.00181 -0.02190 D6 -3.00438 -0.00001 0.00000 0.00202 0.00202 -3.00236 D7 2.99024 0.00000 0.00000 0.00136 0.00136 2.99160 D8 0.00957 -0.00001 0.00000 0.00157 0.00157 0.01114 D9 0.48220 -0.00004 0.00000 -0.00679 -0.00679 0.47541 D10 -2.64218 -0.00004 0.00000 -0.00863 -0.00864 -2.65082 D11 -3.03523 -0.00001 0.00000 -0.00589 -0.00589 -3.04111 D12 0.12357 0.00000 0.00000 -0.00773 -0.00773 0.11585 D13 0.00402 0.00002 0.00000 0.01037 0.01037 0.01439 D14 -3.12682 0.00004 0.00000 0.01242 0.01242 -3.11440 D15 3.12803 0.00002 0.00000 0.01226 0.01226 3.14029 D16 -0.00281 0.00003 0.00000 0.01430 0.01430 0.01150 D17 3.13070 0.00000 0.00000 0.00166 0.00166 3.13236 D18 -0.02115 0.00000 0.00000 0.00160 0.00160 -0.01955 D19 0.00774 0.00000 0.00000 -0.00034 -0.00034 0.00740 D20 3.13907 0.00000 0.00000 -0.00040 -0.00040 3.13867 D21 -0.50461 0.00000 0.00000 -0.00856 -0.00856 -0.51316 D22 2.93120 -0.00001 0.00000 -0.00747 -0.00747 2.92373 D23 1.21776 0.00006 0.00000 -0.00606 -0.00606 1.21170 D24 2.62663 -0.00001 0.00000 -0.01053 -0.01052 2.61611 D25 -0.22075 -0.00003 0.00000 -0.00944 -0.00944 -0.23019 D26 -1.93419 0.00004 0.00000 -0.00803 -0.00803 -1.94222 D27 -3.13305 -0.00001 0.00000 -0.00030 -0.00030 -3.13336 D28 0.00629 0.00000 0.00000 -0.00015 -0.00015 0.00615 D29 0.01986 0.00001 0.00000 0.00185 0.00185 0.02171 D30 -3.12398 0.00001 0.00000 0.00201 0.00201 -3.12197 D31 0.52988 -0.00002 0.00000 0.00217 0.00217 0.53205 D32 -2.77355 -0.00001 0.00000 0.00198 0.00198 -2.77157 D33 -2.91721 0.00000 0.00000 0.00108 0.00108 -2.91613 D34 0.06254 0.00001 0.00000 0.00089 0.00089 0.06343 D35 -1.16878 -0.00007 0.00000 0.00036 0.00036 -1.16842 D36 1.81097 -0.00006 0.00000 0.00017 0.00018 1.81114 D37 -0.97381 -0.00005 0.00000 -0.00608 -0.00608 -0.97989 D38 1.12474 -0.00005 0.00000 -0.00685 -0.00685 1.11789 D39 -3.02945 -0.00004 0.00000 -0.00655 -0.00655 -3.03600 D40 1.84179 -0.00002 0.00000 0.00518 0.00518 1.84696 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.025954 0.001800 NO RMS Displacement 0.008503 0.001200 NO Predicted change in Energy=-1.430246D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106938 -1.321391 1.566655 2 6 0 -0.269667 0.051903 1.456638 3 6 0 0.713468 0.845864 0.687411 4 6 0 1.414066 0.108885 -0.397547 5 6 0 1.008105 -1.313014 -0.560816 6 6 0 0.558420 -2.030151 0.545394 7 1 0 1.667355 2.744244 0.447109 8 1 0 -0.591597 -1.873334 2.372565 9 1 0 -0.862567 0.598509 2.190646 10 6 0 0.952991 2.133278 0.978092 11 6 0 2.358240 0.645412 -1.182542 12 1 0 1.337648 -1.825671 -1.466571 13 1 0 0.580243 -3.114335 0.553850 14 1 0 2.855947 0.102506 -1.973288 15 8 0 -0.732634 -0.862159 -1.225183 16 16 0 -1.627198 -0.004643 -0.431435 17 8 0 -2.002499 1.360427 -0.604917 18 1 0 0.441799 2.668576 1.764613 19 1 0 2.699080 1.667730 -1.090566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387271 0.000000 3 C 2.478534 1.479405 0.000000 4 C 2.866571 2.505236 1.486980 0.000000 5 C 2.401983 2.750604 2.511102 1.487702 0.000000 6 C 1.409970 2.418893 2.883691 2.489326 1.392912 7 H 4.575028 3.466973 2.138104 2.778978 4.232241 8 H 1.090425 2.156177 3.454993 3.952897 3.387879 9 H 2.155541 1.090448 2.191983 3.481599 3.837170 10 C 3.661229 2.460898 1.341381 2.490611 3.774680 11 C 4.183718 3.771395 2.498435 1.339978 2.458626 12 H 3.397291 3.828041 3.488028 2.211596 1.091700 13 H 2.170861 3.400358 3.964689 3.462594 2.161088 14 H 4.830876 4.640734 3.496014 2.135889 2.722737 15 O 2.897715 2.870891 2.943904 2.497244 1.916983 16 S 2.835028 2.326136 2.730183 3.043571 2.945063 17 O 3.937134 2.994153 3.051453 3.644486 4.026533 18 H 4.032386 2.729104 2.134584 3.488876 4.645576 19 H 4.885633 4.232329 2.789143 2.135775 3.467689 6 7 8 9 10 6 C 0.000000 7 H 4.902473 0.000000 8 H 2.164643 5.489287 0.000000 9 H 3.411145 3.747613 2.493297 0.000000 10 C 4.204409 1.079601 4.514781 2.668718 0.000000 11 C 3.658381 2.745575 5.261597 4.664139 2.976039 12 H 2.167260 4.965380 4.296885 4.908445 4.668792 13 H 1.084436 5.959543 2.494196 4.306508 5.277913 14 H 4.021271 3.774898 5.888628 5.604615 4.056590 15 O 2.483137 4.643560 3.739807 3.717300 4.082695 16 S 3.135890 4.379760 3.525180 2.797098 3.635223 17 O 4.401993 4.060730 4.616628 3.113701 3.440659 18 H 4.855732 1.800980 4.697495 2.483556 1.080035 19 H 4.575272 2.141912 5.946509 4.959326 2.746800 11 12 13 14 15 11 C 0.000000 12 H 2.688592 0.000000 13 H 4.506886 2.513248 0.000000 14 H 1.080619 2.505965 4.681166 0.000000 15 O 3.439199 2.296234 3.156089 3.790534 0.000000 16 S 4.107365 3.630147 3.938752 4.742086 1.471603 17 O 4.456561 4.695769 5.294978 5.201855 2.633852 18 H 4.056065 5.607259 5.909921 5.136607 4.773286 19 H 1.081558 3.768120 5.482857 1.803810 4.265574 16 17 18 19 16 S 0.000000 17 O 1.426311 0.000000 18 H 4.031063 3.646987 0.000000 19 H 4.684866 4.736574 3.774793 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 -0.214672 -1.283203 1.585545 2 6 0 -0.270841 0.096898 1.456366 3 6 0 0.773843 0.802382 0.682050 4 6 0 1.420528 -0.001026 -0.389138 5 6 0 0.907175 -1.389639 -0.535694 6 6 0 0.398763 -2.054898 0.577478 7 1 0 1.871925 2.618407 0.421744 8 1 0 -0.743917 -1.785197 2.396056 9 1 0 -0.823223 0.697434 2.179766 10 6 0 1.110344 2.071451 0.956881 11 6 0 2.406644 0.450586 -1.176008 12 1 0 1.200356 -1.938451 -1.432722 13 1 0 0.337125 -3.137337 0.600483 14 1 0 2.864651 -0.139725 -1.956713 15 8 0 -0.790771 -0.815535 -1.215553 16 16 0 -1.620282 0.118955 -0.438213 17 8 0 -1.888740 1.506318 -0.631908 18 1 0 0.638325 2.655156 1.733387 19 1 0 2.824664 1.444864 -1.095778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2960368 1.1013467 0.9361503 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 349.5554449821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Exo\altexo_Min_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000638 0.001461 -0.005004 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953563028094E-02 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013643 -0.000042184 -0.000034022 2 6 -0.000047478 0.000040472 -0.000014540 3 6 -0.000011789 -0.000001565 -0.000002372 4 6 0.000057973 0.000015229 0.000021056 5 6 -0.000070046 0.000071112 -0.000062850 6 6 -0.000027914 -0.000022502 0.000057488 7 1 0.000000466 -0.000000351 -0.000000016 8 1 0.000003189 0.000001943 0.000001069 9 1 0.000007131 0.000001466 0.000004359 10 6 0.000006669 -0.000004297 0.000003233 11 6 -0.000005420 0.000001595 0.000002892 12 1 0.000037887 -0.000002802 -0.000001360 13 1 0.000007594 0.000001882 0.000006553 14 1 0.000000620 -0.000000293 0.000001617 15 8 -0.000043028 -0.000094802 -0.000030192 16 16 0.000068441 0.000039329 0.000037152 17 8 0.000004460 -0.000003991 0.000011400 18 1 -0.000000575 -0.000000527 0.000000451 19 1 -0.000001824 0.000000286 -0.000001917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094802 RMS 0.000029971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264156 RMS 0.000032545 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04805 0.00190 0.01046 0.01091 0.01339 Eigenvalues --- 0.01690 0.01809 0.01932 0.02029 0.02111 Eigenvalues --- 0.02410 0.02871 0.03891 0.04425 0.04543 Eigenvalues --- 0.05114 0.06746 0.07855 0.08464 0.08550 Eigenvalues --- 0.08596 0.10191 0.10463 0.10688 0.10807 Eigenvalues --- 0.10919 0.13663 0.14426 0.14907 0.15641 Eigenvalues --- 0.17935 0.19567 0.26035 0.26399 0.26849 Eigenvalues --- 0.26898 0.27280 0.27932 0.27993 0.28055 Eigenvalues --- 0.31358 0.37026 0.37417 0.39377 0.45924 Eigenvalues --- 0.50320 0.58256 0.61203 0.73072 0.75589 Eigenvalues --- 0.77315 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D3 D31 1 -0.77475 0.20350 -0.20033 -0.17867 0.17704 R18 D32 D10 D21 R2 1 0.16960 0.16477 0.16348 -0.15829 -0.13546 RFO step: Lambda0=1.052376383D-07 Lambda=-6.11533006D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00104338 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62156 0.00004 0.00000 -0.00003 -0.00003 2.62153 R2 2.66446 -0.00003 0.00000 0.00007 0.00007 2.66452 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79567 0.00000 0.00000 0.00000 0.00000 2.79567 R5 2.06065 0.00000 0.00000 -0.00001 -0.00001 2.06064 R6 2.80998 0.00001 0.00000 -0.00002 -0.00002 2.80997 R7 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R8 2.81135 0.00003 0.00000 -0.00001 -0.00001 2.81134 R9 2.53219 -0.00001 0.00000 0.00001 0.00001 2.53220 R10 2.63222 0.00005 0.00000 -0.00007 -0.00007 2.63215 R11 2.06301 0.00001 0.00000 0.00004 0.00004 2.06305 R12 3.62257 -0.00005 0.00000 0.00141 0.00141 3.62398 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04928 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04207 0.00000 0.00000 0.00001 0.00001 2.04208 R17 2.04385 0.00000 0.00000 0.00001 0.00001 2.04385 R18 2.78093 0.00000 0.00000 -0.00014 -0.00014 2.78078 R19 2.69534 -0.00001 0.00000 -0.00001 -0.00001 2.69533 A1 2.08924 0.00001 0.00000 0.00008 0.00008 2.08932 A2 2.10313 -0.00001 0.00000 -0.00003 -0.00003 2.10311 A3 2.08360 -0.00001 0.00000 -0.00004 -0.00004 2.08356 A4 2.08811 -0.00001 0.00000 -0.00009 -0.00009 2.08802 A5 2.10205 0.00001 0.00000 0.00004 0.00004 2.10209 A6 2.02897 0.00000 0.00000 0.00001 0.00001 2.02898 A7 2.01141 0.00001 0.00000 0.00002 0.00002 2.01143 A8 2.11890 0.00000 0.00000 -0.00002 -0.00002 2.11888 A9 2.15276 -0.00001 0.00000 0.00000 0.00000 2.15276 A10 2.00999 -0.00001 0.00000 0.00008 0.00008 2.01006 A11 2.16636 0.00000 0.00000 -0.00005 -0.00005 2.16631 A12 2.10676 0.00001 0.00000 -0.00002 -0.00002 2.10674 A13 2.08635 0.00000 0.00000 0.00007 0.00007 2.08642 A14 2.04598 0.00000 0.00000 -0.00020 -0.00020 2.04578 A15 1.63187 0.00002 0.00000 0.00073 0.00073 1.63261 A16 2.11132 0.00000 0.00000 0.00003 0.00003 2.11135 A17 1.67415 -0.00005 0.00000 -0.00081 -0.00081 1.67334 A18 1.66796 0.00005 0.00000 0.00043 0.00043 1.66839 A19 2.05870 -0.00001 0.00000 -0.00001 -0.00001 2.05869 A20 2.10181 0.00000 0.00000 -0.00003 -0.00003 2.10178 A21 2.11113 0.00001 0.00000 0.00006 0.00006 2.11119 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15195 0.00000 0.00000 -0.00001 -0.00001 2.15193 A24 1.97237 0.00000 0.00000 0.00001 0.00001 1.97238 A25 2.15562 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09684 -0.00026 0.00000 -0.00110 -0.00110 2.09574 A29 2.28106 0.00002 0.00000 0.00006 0.00006 2.28113 D1 -0.49171 -0.00001 0.00000 0.00019 0.00019 -0.49152 D2 3.04070 0.00001 0.00000 0.00031 0.00031 3.04101 D3 2.77943 -0.00001 0.00000 0.00002 0.00002 2.77945 D4 0.02865 0.00000 0.00000 0.00015 0.00015 0.02880 D5 -0.02190 0.00000 0.00000 -0.00033 -0.00033 -0.02223 D6 -3.00236 0.00000 0.00000 -0.00048 -0.00048 -3.00284 D7 2.99160 0.00000 0.00000 -0.00016 -0.00016 2.99144 D8 0.01114 0.00000 0.00000 -0.00032 -0.00032 0.01082 D9 0.47541 0.00001 0.00000 0.00046 0.00046 0.47587 D10 -2.65082 0.00001 0.00000 0.00060 0.00060 -2.65022 D11 -3.04111 0.00000 0.00000 0.00035 0.00035 -3.04076 D12 0.11585 0.00000 0.00000 0.00049 0.00049 0.11633 D13 0.01439 -0.00001 0.00000 -0.00091 -0.00091 0.01348 D14 -3.11440 -0.00002 0.00000 -0.00111 -0.00111 -3.11551 D15 3.14029 0.00000 0.00000 -0.00105 -0.00105 3.13924 D16 0.01150 -0.00001 0.00000 -0.00125 -0.00125 0.01025 D17 3.13236 0.00000 0.00000 -0.00013 -0.00013 3.13223 D18 -0.01955 0.00000 0.00000 -0.00013 -0.00013 -0.01969 D19 0.00740 0.00000 0.00000 0.00002 0.00002 0.00742 D20 3.13867 0.00000 0.00000 0.00001 0.00001 3.13869 D21 -0.51316 -0.00001 0.00000 0.00078 0.00078 -0.51238 D22 2.92373 0.00000 0.00000 0.00114 0.00114 2.92487 D23 1.21170 -0.00006 0.00000 0.00029 0.00029 1.21198 D24 2.61611 0.00000 0.00000 0.00097 0.00097 2.61708 D25 -0.23019 0.00001 0.00000 0.00133 0.00133 -0.22886 D26 -1.94222 -0.00005 0.00000 0.00048 0.00048 -1.94174 D27 -3.13336 0.00000 0.00000 0.00002 0.00002 -3.13333 D28 0.00615 0.00000 0.00000 0.00004 0.00004 0.00619 D29 0.02171 -0.00001 0.00000 -0.00019 -0.00019 0.02153 D30 -3.12197 -0.00001 0.00000 -0.00017 -0.00017 -3.12214 D31 0.53205 0.00001 0.00000 -0.00015 -0.00015 0.53190 D32 -2.77157 0.00001 0.00000 -0.00001 -0.00001 -2.77158 D33 -2.91613 0.00000 0.00000 -0.00056 -0.00056 -2.91669 D34 0.06343 0.00000 0.00000 -0.00042 -0.00042 0.06301 D35 -1.16842 0.00002 0.00000 -0.00055 -0.00055 -1.16896 D36 1.81114 0.00002 0.00000 -0.00041 -0.00041 1.81074 D37 -0.97989 0.00002 0.00000 0.00241 0.00241 -0.97748 D38 1.11789 0.00002 0.00000 0.00249 0.00249 1.12038 D39 -3.03600 0.00002 0.00000 0.00246 0.00246 -3.03355 D40 1.84696 -0.00002 0.00000 -0.00213 -0.00213 1.84484 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004483 0.001800 NO RMS Displacement 0.001044 0.001200 YES Predicted change in Energy=-2.531486D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107316 -1.321267 1.566602 2 6 0 -0.269977 0.052021 1.456612 3 6 0 0.713435 0.845873 0.687630 4 6 0 1.413790 0.109007 -0.397548 5 6 0 1.008301 -1.313051 -0.560563 6 6 0 0.558465 -2.030084 0.545608 7 1 0 1.668154 2.743937 0.448125 8 1 0 -0.592210 -1.873213 2.372368 9 1 0 -0.862930 0.598660 2.190545 10 6 0 0.953495 2.133070 0.978826 11 6 0 2.357279 0.645880 -1.183135 12 1 0 1.338686 -1.825780 -1.465993 13 1 0 0.580587 -3.114258 0.554344 14 1 0 2.854829 0.103097 -1.974068 15 8 0 -0.733673 -0.864087 -1.225118 16 16 0 -1.626675 -0.004635 -0.431846 17 8 0 -2.000126 1.360813 -0.606317 18 1 0 0.442475 2.668274 1.765524 19 1 0 2.697674 1.668381 -1.091491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387254 0.000000 3 C 2.478450 1.479403 0.000000 4 C 2.866589 2.505240 1.486970 0.000000 5 C 2.401978 2.750710 2.511152 1.487697 0.000000 6 C 1.410004 2.418967 2.883629 2.489345 1.392876 7 H 4.574840 3.466960 2.138106 2.778978 4.232258 8 H 1.090425 2.156146 3.454921 3.952932 3.387846 9 H 2.155545 1.090443 2.191984 3.481586 3.837283 10 C 3.661044 2.460880 1.341381 2.490604 3.774715 11 C 4.183891 3.771393 2.498396 1.339982 2.458607 12 H 3.397364 3.828256 3.488088 2.211473 1.091718 13 H 2.170874 3.400421 3.964600 3.462624 2.161088 14 H 4.831093 4.640752 3.495987 2.135894 2.722707 15 O 2.897419 2.871575 2.945622 2.498676 1.917727 16 S 2.834742 2.325964 2.729963 3.042781 2.944761 17 O 3.936732 2.993664 3.050061 3.642173 4.025205 18 H 4.032156 2.729065 2.134578 3.488865 4.645620 19 H 4.885839 4.232305 2.789086 2.135782 3.467680 6 7 8 9 10 6 C 0.000000 7 H 4.902264 0.000000 8 H 2.164650 5.489083 0.000000 9 H 3.411228 3.747617 2.493291 0.000000 10 C 4.204234 1.079601 4.514584 2.668723 0.000000 11 C 3.658561 2.745495 5.261836 4.664086 2.975973 12 H 2.167262 4.965351 4.296932 4.908695 4.668833 13 H 1.084435 5.959239 2.494165 4.306583 5.277661 14 H 4.021507 3.774818 5.888920 5.604580 4.056531 15 O 2.482869 4.646112 3.739017 3.717942 4.084955 16 S 3.135712 4.380056 3.524956 2.797178 3.635527 17 O 4.401306 4.059699 4.616677 3.113925 3.439904 18 H 4.855535 1.800987 4.697227 2.483552 1.080036 19 H 4.575473 2.141764 5.946810 4.959231 2.746691 11 12 13 14 15 11 C 0.000000 12 H 2.688242 0.000000 13 H 4.507117 2.513295 0.000000 14 H 1.080623 2.505473 4.681497 0.000000 15 O 3.440312 2.297290 3.155476 3.791269 0.000000 16 S 4.106031 3.630343 3.938823 4.740668 1.471527 17 O 4.453181 4.694793 5.294664 5.198383 2.633818 18 H 4.056001 5.607354 5.909629 5.136549 4.775442 19 H 1.081561 3.767792 5.483107 1.803816 4.266778 16 17 18 19 16 S 0.000000 17 O 1.426308 0.000000 18 H 4.031657 3.647107 0.000000 19 H 4.683386 4.732792 3.774685 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 -0.217303 -1.282464 1.585725 2 6 0 -0.270477 0.097741 1.456574 3 6 0 0.775688 0.800830 0.682083 4 6 0 1.419983 -0.003858 -0.389570 5 6 0 0.904035 -1.391556 -0.535642 6 6 0 0.394483 -2.055584 0.577700 7 1 0 1.878387 2.614107 0.422119 8 1 0 -0.747545 -1.783288 2.396308 9 1 0 -0.821326 0.699516 2.180107 10 6 0 1.115552 2.068923 0.957281 11 6 0 2.406108 0.446003 -1.177436 12 1 0 1.196509 -1.941146 -1.432446 13 1 0 0.330816 -3.137897 0.601028 14 1 0 2.862388 -0.145176 -1.958500 15 8 0 -0.794316 -0.815589 -1.215010 16 16 0 -1.619789 0.122501 -0.437853 17 8 0 -1.883453 1.510653 -0.632449 18 1 0 0.645264 2.653553 1.734143 19 1 0 2.825878 1.439590 -1.097723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955993 1.1017342 0.9364286 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 349.5588467323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Exo\altexo_Min_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000065 -0.000140 0.001116 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953541141013E-02 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009723 -0.000024395 0.000001300 2 6 -0.000002323 0.000002613 -0.000005055 3 6 -0.000000414 0.000006703 -0.000005508 4 6 -0.000008759 0.000001258 -0.000007049 5 6 -0.000002268 0.000004216 -0.000020420 6 6 -0.000000561 -0.000000689 0.000029226 7 1 0.000000021 -0.000000026 0.000000034 8 1 -0.000000139 -0.000000792 -0.000000513 9 1 -0.000003607 0.000001669 -0.000002098 10 6 0.000005703 -0.000003151 0.000004559 11 6 0.000001118 -0.000000766 0.000001830 12 1 -0.000000638 -0.000000485 0.000000647 13 1 -0.000002134 -0.000000833 -0.000000919 14 1 -0.000000285 0.000000120 -0.000000413 15 8 0.000032879 -0.000009045 -0.000005293 16 16 -0.000021885 0.000013698 0.000016856 17 8 -0.000005900 0.000009659 -0.000006861 18 1 -0.000000689 0.000000292 -0.000000602 19 1 0.000000157 -0.000000045 0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032879 RMS 0.000009025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041375 RMS 0.000007809 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04838 0.00072 0.01049 0.01117 0.01327 Eigenvalues --- 0.01691 0.01810 0.01931 0.02027 0.02108 Eigenvalues --- 0.02371 0.02863 0.03902 0.04424 0.04545 Eigenvalues --- 0.05132 0.06799 0.07873 0.08448 0.08547 Eigenvalues --- 0.08596 0.10193 0.10463 0.10688 0.10807 Eigenvalues --- 0.10920 0.13670 0.14443 0.14907 0.15666 Eigenvalues --- 0.17938 0.19679 0.26035 0.26397 0.26849 Eigenvalues --- 0.26898 0.27277 0.27932 0.27994 0.28056 Eigenvalues --- 0.31171 0.37029 0.37419 0.39378 0.45915 Eigenvalues --- 0.50328 0.58264 0.61265 0.73145 0.75591 Eigenvalues --- 0.77327 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 D3 1 -0.77656 0.20333 -0.20003 0.17761 -0.17614 R18 D32 D10 D21 R2 1 0.17108 0.16247 0.15997 -0.15906 -0.13569 RFO step: Lambda0=5.580061246D-09 Lambda=-7.07108122D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00191023 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62153 0.00001 0.00000 0.00002 0.00002 2.62155 R2 2.66452 -0.00002 0.00000 -0.00001 -0.00001 2.66451 R3 2.06060 0.00000 0.00000 -0.00001 -0.00001 2.06059 R4 2.79567 0.00001 0.00000 0.00005 0.00005 2.79572 R5 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R6 2.80997 0.00000 0.00000 0.00001 0.00001 2.80998 R7 2.53484 0.00000 0.00000 -0.00002 -0.00002 2.53482 R8 2.81134 0.00000 0.00000 -0.00004 -0.00004 2.81130 R9 2.53220 0.00000 0.00000 0.00001 0.00001 2.53221 R10 2.63215 0.00002 0.00000 0.00000 0.00000 2.63215 R11 2.06305 0.00000 0.00000 -0.00001 -0.00001 2.06304 R12 3.62398 0.00000 0.00000 0.00057 0.00057 3.62455 R13 2.04928 0.00000 0.00000 0.00002 0.00002 2.04931 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 -0.00001 -0.00001 2.04097 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00000 0.00000 2.04386 R18 2.78078 0.00004 0.00000 0.00006 0.00006 2.78085 R19 2.69533 0.00001 0.00000 0.00005 0.00005 2.69538 A1 2.08932 -0.00001 0.00000 -0.00007 -0.00007 2.08925 A2 2.10311 0.00000 0.00000 0.00005 0.00005 2.10316 A3 2.08356 0.00000 0.00000 0.00002 0.00002 2.08358 A4 2.08802 0.00000 0.00000 -0.00020 -0.00020 2.08783 A5 2.10209 0.00000 0.00000 0.00008 0.00008 2.10217 A6 2.02898 0.00000 0.00000 0.00003 0.00003 2.02901 A7 2.01143 0.00000 0.00000 0.00000 -0.00001 2.01143 A8 2.11888 0.00000 0.00000 -0.00004 -0.00004 2.11884 A9 2.15276 0.00000 0.00000 0.00003 0.00003 2.15280 A10 2.01006 0.00000 0.00000 0.00002 0.00002 2.01009 A11 2.16631 0.00000 0.00000 -0.00006 -0.00006 2.16626 A12 2.10674 0.00000 0.00000 0.00004 0.00004 2.10678 A13 2.08642 0.00000 0.00000 0.00024 0.00023 2.08665 A14 2.04578 0.00000 0.00000 -0.00003 -0.00003 2.04575 A15 1.63261 -0.00001 0.00000 -0.00071 -0.00071 1.63189 A16 2.11135 0.00000 0.00000 -0.00010 -0.00010 2.11125 A17 1.67334 0.00002 0.00000 -0.00002 -0.00002 1.67332 A18 1.66839 0.00000 0.00000 0.00036 0.00036 1.66876 A19 2.05869 0.00000 0.00000 0.00008 0.00008 2.05877 A20 2.10178 0.00000 0.00000 -0.00004 -0.00004 2.10174 A21 2.11119 0.00000 0.00000 -0.00006 -0.00006 2.11113 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15561 0.00000 0.00000 -0.00001 -0.00001 2.15561 A26 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97357 0.00000 0.00000 0.00001 0.00001 1.97357 A28 2.09574 0.00004 0.00000 0.00016 0.00016 2.09590 A29 2.28113 -0.00001 0.00000 -0.00025 -0.00025 2.28088 D1 -0.49152 0.00000 0.00000 -0.00026 -0.00026 -0.49178 D2 3.04101 0.00000 0.00000 -0.00002 -0.00002 3.04099 D3 2.77945 0.00000 0.00000 -0.00025 -0.00025 2.77920 D4 0.02880 0.00000 0.00000 -0.00001 -0.00001 0.02879 D5 -0.02223 0.00000 0.00000 -0.00042 -0.00042 -0.02265 D6 -3.00284 0.00000 0.00000 -0.00026 -0.00026 -3.00310 D7 2.99144 0.00000 0.00000 -0.00043 -0.00043 2.99101 D8 0.01082 0.00000 0.00000 -0.00027 -0.00027 0.01055 D9 0.47587 0.00000 0.00000 0.00178 0.00178 0.47765 D10 -2.65022 0.00001 0.00000 0.00236 0.00236 -2.64786 D11 -3.04076 0.00000 0.00000 0.00156 0.00156 -3.03920 D12 0.11633 0.00000 0.00000 0.00214 0.00214 0.11847 D13 0.01348 0.00000 0.00000 -0.00244 -0.00244 0.01104 D14 -3.11551 0.00000 0.00000 -0.00269 -0.00269 -3.11820 D15 3.13924 0.00000 0.00000 -0.00303 -0.00303 3.13620 D16 0.01025 0.00000 0.00000 -0.00328 -0.00328 0.00697 D17 3.13223 0.00000 0.00000 -0.00045 -0.00045 3.13177 D18 -0.01969 0.00000 0.00000 -0.00048 -0.00048 -0.02017 D19 0.00742 0.00000 0.00000 0.00017 0.00017 0.00759 D20 3.13869 0.00000 0.00000 0.00015 0.00015 3.13883 D21 -0.51238 0.00000 0.00000 0.00186 0.00186 -0.51052 D22 2.92487 0.00000 0.00000 0.00149 0.00149 2.92635 D23 1.21198 0.00001 0.00000 0.00146 0.00146 1.21344 D24 2.61708 0.00000 0.00000 0.00209 0.00209 2.61918 D25 -0.22886 0.00000 0.00000 0.00172 0.00172 -0.22714 D26 -1.94174 0.00001 0.00000 0.00169 0.00169 -1.94005 D27 -3.13333 0.00000 0.00000 0.00000 0.00000 -3.13333 D28 0.00619 0.00000 0.00000 -0.00009 -0.00009 0.00610 D29 0.02153 0.00000 0.00000 -0.00025 -0.00025 0.02127 D30 -3.12214 0.00000 0.00000 -0.00035 -0.00035 -3.12249 D31 0.53190 0.00000 0.00000 -0.00034 -0.00034 0.53156 D32 -2.77158 0.00000 0.00000 -0.00050 -0.00050 -2.77208 D33 -2.91669 0.00000 0.00000 0.00006 0.00006 -2.91663 D34 0.06301 0.00000 0.00000 -0.00009 -0.00009 0.06292 D35 -1.16896 0.00001 0.00000 0.00046 0.00046 -1.16850 D36 1.81074 0.00000 0.00000 0.00030 0.00030 1.81104 D37 -0.97748 0.00001 0.00000 0.00043 0.00043 -0.97705 D38 1.12038 0.00001 0.00000 0.00056 0.00056 1.12094 D39 -3.03355 0.00001 0.00000 0.00052 0.00052 -3.03303 D40 1.84484 0.00001 0.00000 -0.00046 -0.00046 1.84437 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005715 0.001800 NO RMS Displacement 0.001910 0.001200 NO Predicted change in Energy=-3.256355D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107900 -1.321036 1.566784 2 6 0 -0.270751 0.052187 1.456170 3 6 0 0.713490 0.845785 0.687935 4 6 0 1.413387 0.109124 -0.397688 5 6 0 1.009060 -1.313352 -0.559732 6 6 0 0.558891 -2.029992 0.546556 7 1 0 1.670626 2.742911 0.450769 8 1 0 -0.593340 -1.872840 2.372312 9 1 0 -0.864427 0.599039 2.189359 10 6 0 0.955052 2.132358 0.980596 11 6 0 2.355366 0.646694 -1.184620 12 1 0 1.340195 -1.826513 -1.464637 13 1 0 0.581444 -3.114164 0.555799 14 1 0 2.852615 0.104094 -1.975870 15 8 0 -0.733003 -0.864850 -1.225232 16 16 0 -1.626349 -0.004628 -0.433120 17 8 0 -1.999191 1.360825 -0.609074 18 1 0 0.444447 2.667349 1.767703 19 1 0 2.694650 1.669649 -1.093903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387263 0.000000 3 C 2.478340 1.479429 0.000000 4 C 2.866848 2.505264 1.486978 0.000000 5 C 2.402026 2.750723 2.511157 1.487675 0.000000 6 C 1.409998 2.418920 2.883397 2.489493 1.392874 7 H 4.574310 3.466954 2.138094 2.779008 4.232264 8 H 1.090419 2.156180 3.454830 3.953230 3.387860 9 H 2.155603 1.090442 2.192026 3.481561 3.837277 10 C 3.660521 2.460868 1.341370 2.490625 3.774711 11 C 4.184479 3.771432 2.498371 1.339989 2.458619 12 H 3.397352 3.828287 3.488195 2.211431 1.091713 13 H 2.170850 3.400394 3.964352 3.462780 2.161061 14 H 4.831774 4.640798 3.495972 2.135898 2.722737 15 O 2.897277 2.871333 2.945984 2.498088 1.918027 16 S 2.835178 2.326003 2.730350 3.042070 2.945195 17 O 3.937476 2.994206 3.050596 3.641034 4.025324 18 H 4.031460 2.729034 2.134568 3.488879 4.645613 19 H 4.886486 4.232335 2.789032 2.135788 3.467686 6 7 8 9 10 6 C 0.000000 7 H 4.901605 0.000000 8 H 2.164652 5.488445 0.000000 9 H 3.411222 3.747717 2.493420 0.000000 10 C 4.203628 1.079601 4.513978 2.668835 0.000000 11 C 3.659090 2.745449 5.262574 4.664019 2.975942 12 H 2.167196 4.965642 4.296846 4.908701 4.669064 13 H 1.084446 5.958412 2.494137 4.306615 5.276933 14 H 4.022204 3.774789 5.889784 5.604507 4.056512 15 O 2.483098 4.647833 3.738699 3.717482 4.086375 16 S 3.136421 4.381812 3.525304 2.796843 3.637160 17 O 4.401920 4.062140 4.617539 3.114359 3.442363 18 H 4.854823 1.800983 4.696368 2.483717 1.080033 19 H 4.576015 2.141618 5.947668 4.959138 2.746607 11 12 13 14 15 11 C 0.000000 12 H 2.688073 0.000000 13 H 4.507761 2.513148 0.000000 14 H 1.080624 2.505198 4.682387 0.000000 15 O 3.438668 2.297882 3.155829 3.789322 0.000000 16 S 4.104026 3.630934 3.939737 4.738462 1.471561 17 O 4.450101 4.694956 5.295482 5.194952 2.633727 18 H 4.055967 5.607601 5.908753 5.136525 4.777079 19 H 1.081563 3.767644 5.483796 1.803824 4.264943 16 17 18 19 16 S 0.000000 17 O 1.426336 0.000000 18 H 4.033768 3.650676 0.000000 19 H 4.680905 4.728908 3.774601 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 -0.218039 -1.283044 1.585489 2 6 0 -0.269847 0.097264 1.456791 3 6 0 0.777233 0.799344 0.682572 4 6 0 1.419080 -0.005095 -0.390747 5 6 0 0.902423 -1.392552 -0.536374 6 6 0 0.392832 -2.056367 0.577073 7 1 0 1.884217 2.610373 0.425257 8 1 0 -0.748644 -1.783643 2.395966 9 1 0 -0.819970 0.699430 2.180549 10 6 0 1.120349 2.066094 0.959864 11 6 0 2.403552 0.444950 -1.180585 12 1 0 1.194079 -1.942314 -1.433333 13 1 0 0.328297 -3.138644 0.600168 14 1 0 2.858075 -0.145999 -1.962848 15 8 0 -0.795999 -0.814477 -1.214622 16 16 0 -1.619861 0.124818 -0.437146 17 8 0 -1.881406 1.513373 -0.631937 18 1 0 0.651914 2.650477 1.738025 19 1 0 2.823539 1.438495 -1.101474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2950781 1.1017021 0.9367036 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 349.5550142958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Exo\altexo_Min_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000296 -0.000342 0.000609 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953546343214E-02 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012246 0.000023988 -0.000000101 2 6 -0.000002071 0.000005503 0.000001749 3 6 0.000000886 -0.000007943 0.000006492 4 6 0.000008666 -0.000000070 0.000008486 5 6 -0.000002697 -0.000002565 0.000017535 6 6 0.000006418 -0.000001688 -0.000025504 7 1 -0.000000032 0.000000146 -0.000000035 8 1 -0.000000047 0.000000526 0.000000465 9 1 0.000004510 -0.000002016 0.000003001 10 6 -0.000009370 0.000005045 -0.000007492 11 6 0.000003685 -0.000001353 0.000001847 12 1 -0.000010578 0.000002756 -0.000004911 13 1 0.000000648 0.000000320 0.000000073 14 1 0.000000247 -0.000000060 0.000000373 15 8 -0.000024037 0.000007373 -0.000002403 16 16 0.000029814 -0.000016970 -0.000008669 17 8 0.000005164 -0.000012668 0.000008568 18 1 0.000001027 -0.000000382 0.000000807 19 1 0.000000013 0.000000058 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029814 RMS 0.000008935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074316 RMS 0.000011333 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05044 0.00181 0.01042 0.01130 0.01331 Eigenvalues --- 0.01690 0.01784 0.01927 0.02032 0.02109 Eigenvalues --- 0.02368 0.02849 0.03904 0.04422 0.04545 Eigenvalues --- 0.05108 0.06818 0.07878 0.08494 0.08557 Eigenvalues --- 0.08596 0.10195 0.10464 0.10688 0.10808 Eigenvalues --- 0.10920 0.13671 0.14454 0.14908 0.15680 Eigenvalues --- 0.17938 0.19795 0.26035 0.26398 0.26849 Eigenvalues --- 0.26897 0.27277 0.27932 0.27995 0.28056 Eigenvalues --- 0.31141 0.37032 0.37421 0.39378 0.45913 Eigenvalues --- 0.50325 0.58269 0.61278 0.73164 0.75592 Eigenvalues --- 0.77331 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 R18 1 -0.77544 0.20212 -0.19916 0.17775 0.17565 D3 D10 D32 D21 R2 1 -0.17382 0.15999 0.15986 -0.15955 -0.13827 RFO step: Lambda0=6.650206774D-11 Lambda=-1.24305899D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00151322 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62155 -0.00001 0.00000 -0.00003 -0.00003 2.62152 R2 2.66451 0.00002 0.00000 0.00003 0.00003 2.66454 R3 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R4 2.79572 -0.00001 0.00000 -0.00004 -0.00004 2.79568 R5 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R6 2.80998 0.00000 0.00000 -0.00001 -0.00001 2.80997 R7 2.53482 0.00000 0.00000 0.00002 0.00002 2.53484 R8 2.81130 0.00001 0.00000 0.00003 0.00003 2.81132 R9 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53220 R10 2.63215 -0.00002 0.00000 -0.00001 -0.00001 2.63214 R11 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R12 3.62455 -0.00001 0.00000 -0.00023 -0.00023 3.62432 R13 2.04931 0.00000 0.00000 -0.00001 -0.00001 2.04929 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00001 0.00001 2.04097 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.78085 -0.00004 0.00000 -0.00006 -0.00006 2.78078 R19 2.69538 -0.00001 0.00000 -0.00005 -0.00005 2.69534 A1 2.08925 0.00001 0.00000 0.00005 0.00005 2.08930 A2 2.10316 0.00000 0.00000 -0.00003 -0.00003 2.10313 A3 2.08358 0.00000 0.00000 -0.00002 -0.00002 2.08356 A4 2.08783 0.00000 0.00000 0.00016 0.00016 2.08799 A5 2.10217 0.00000 0.00000 -0.00005 -0.00005 2.10212 A6 2.02901 0.00000 0.00000 -0.00002 -0.00002 2.02899 A7 2.01143 0.00000 0.00000 0.00001 0.00001 2.01144 A8 2.11884 0.00000 0.00000 0.00002 0.00002 2.11887 A9 2.15280 0.00000 0.00000 -0.00003 -0.00003 2.15277 A10 2.01009 0.00001 0.00000 -0.00001 -0.00001 2.01007 A11 2.16626 0.00000 0.00000 0.00004 0.00004 2.16630 A12 2.10678 0.00000 0.00000 -0.00003 -0.00003 2.10675 A13 2.08665 0.00000 0.00000 -0.00018 -0.00018 2.08647 A14 2.04575 0.00000 0.00000 0.00004 0.00004 2.04579 A15 1.63189 0.00002 0.00000 0.00045 0.00045 1.63234 A16 2.11125 0.00001 0.00000 0.00008 0.00008 2.11134 A17 1.67332 -0.00002 0.00000 0.00008 0.00008 1.67340 A18 1.66876 0.00000 0.00000 -0.00032 -0.00032 1.66844 A19 2.05877 -0.00001 0.00000 -0.00004 -0.00004 2.05873 A20 2.10174 0.00000 0.00000 0.00001 0.00001 2.10175 A21 2.11113 0.00000 0.00000 0.00004 0.00004 2.11117 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97357 0.00000 0.00000 -0.00001 -0.00001 1.97357 A28 2.09590 -0.00007 0.00000 -0.00007 -0.00007 2.09583 A29 2.28088 0.00001 0.00000 0.00020 0.00020 2.28108 D1 -0.49178 0.00000 0.00000 0.00025 0.00025 -0.49153 D2 3.04099 0.00000 0.00000 -0.00004 -0.00004 3.04095 D3 2.77920 0.00000 0.00000 0.00025 0.00025 2.77946 D4 0.02879 0.00000 0.00000 -0.00003 -0.00003 0.02876 D5 -0.02265 0.00000 0.00000 0.00033 0.00033 -0.02232 D6 -3.00310 0.00000 0.00000 0.00026 0.00026 -3.00285 D7 2.99101 0.00000 0.00000 0.00032 0.00032 2.99133 D8 0.01055 0.00000 0.00000 0.00025 0.00025 0.01081 D9 0.47765 0.00000 0.00000 -0.00144 -0.00144 0.47621 D10 -2.64786 -0.00001 0.00000 -0.00182 -0.00182 -2.64968 D11 -3.03920 0.00000 0.00000 -0.00118 -0.00118 -3.04037 D12 0.11847 -0.00001 0.00000 -0.00155 -0.00155 0.11692 D13 0.01104 0.00000 0.00000 0.00193 0.00193 0.01297 D14 -3.11820 0.00000 0.00000 0.00221 0.00221 -3.11599 D15 3.13620 0.00000 0.00000 0.00231 0.00231 3.13852 D16 0.00697 0.00000 0.00000 0.00259 0.00259 0.00956 D17 3.13177 0.00000 0.00000 0.00031 0.00031 3.13209 D18 -0.02017 0.00000 0.00000 0.00032 0.00032 -0.01984 D19 0.00759 0.00000 0.00000 -0.00009 -0.00009 0.00749 D20 3.13883 0.00000 0.00000 -0.00009 -0.00009 3.13875 D21 -0.51052 0.00000 0.00000 -0.00143 -0.00143 -0.51195 D22 2.92635 -0.00001 0.00000 -0.00123 -0.00123 2.92512 D23 1.21344 -0.00002 0.00000 -0.00111 -0.00111 1.21233 D24 2.61918 0.00000 0.00000 -0.00169 -0.00169 2.61748 D25 -0.22714 0.00000 0.00000 -0.00150 -0.00150 -0.22864 D26 -1.94005 -0.00001 0.00000 -0.00137 -0.00137 -1.94142 D27 -3.13333 0.00000 0.00000 -0.00003 -0.00003 -3.13336 D28 0.00610 0.00000 0.00000 0.00002 0.00002 0.00612 D29 0.02127 0.00000 0.00000 0.00026 0.00026 0.02153 D30 -3.12249 0.00000 0.00000 0.00032 0.00032 -3.12217 D31 0.53156 0.00000 0.00000 0.00023 0.00023 0.53179 D32 -2.77208 0.00000 0.00000 0.00030 0.00030 -2.77178 D33 -2.91663 0.00000 0.00000 0.00002 0.00002 -2.91661 D34 0.06292 0.00000 0.00000 0.00009 0.00009 0.06301 D35 -1.16850 -0.00001 0.00000 -0.00030 -0.00030 -1.16880 D36 1.81104 -0.00001 0.00000 -0.00023 -0.00023 1.81081 D37 -0.97705 -0.00001 0.00000 -0.00047 -0.00047 -0.97752 D38 1.12094 -0.00002 0.00000 -0.00058 -0.00058 1.12036 D39 -3.03303 -0.00001 0.00000 -0.00054 -0.00054 -3.03357 D40 1.84437 -0.00001 0.00000 0.00063 0.00063 1.84500 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004541 0.001800 NO RMS Displacement 0.001513 0.001200 NO Predicted change in Energy=-6.211968D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107396 -1.321224 1.566674 2 6 0 -0.270106 0.052040 1.456548 3 6 0 0.713439 0.845847 0.687676 4 6 0 1.413700 0.109023 -0.397597 5 6 0 1.008507 -1.313137 -0.560368 6 6 0 0.558608 -2.030067 0.545834 7 1 0 1.668692 2.743703 0.448678 8 1 0 -0.592405 -1.873153 2.372380 9 1 0 -0.863252 0.598732 2.190286 10 6 0 0.953843 2.132903 0.979201 11 6 0 2.356899 0.646039 -1.183436 12 1 0 1.338991 -1.825962 -1.465703 13 1 0 0.580782 -3.114244 0.554668 14 1 0 2.854409 0.103290 -1.974419 15 8 0 -0.733544 -0.864101 -1.225189 16 16 0 -1.626683 -0.004567 -0.432158 17 8 0 -2.000202 1.360821 -0.606982 18 1 0 0.442931 2.668059 1.766000 19 1 0 2.697053 1.668637 -1.091988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387248 0.000000 3 C 2.478428 1.479410 0.000000 4 C 2.866653 2.505255 1.486974 0.000000 5 C 2.402003 2.750730 2.511154 1.487688 0.000000 6 C 1.410012 2.418954 2.883569 2.489367 1.392868 7 H 4.574717 3.466957 2.138103 2.778982 4.232254 8 H 1.090423 2.156153 3.454912 3.953005 3.387854 9 H 2.155561 1.090443 2.191999 3.481589 3.837294 10 C 3.660922 2.460874 1.341378 2.490609 3.774713 11 C 4.184015 3.771407 2.498389 1.339983 2.458607 12 H 3.397368 3.828269 3.488111 2.211470 1.091714 13 H 2.170868 3.400405 3.964544 3.462659 2.161074 14 H 4.831239 4.640771 3.495982 2.135894 2.722712 15 O 2.897503 2.871552 2.945630 2.498507 1.917906 16 S 2.834986 2.326095 2.730092 3.042700 2.944999 17 O 3.937113 2.994044 3.050440 3.642193 4.025488 18 H 4.031994 2.729054 2.134576 3.488870 4.645621 19 H 4.885969 4.232311 2.789071 2.135784 3.467677 6 7 8 9 10 6 C 0.000000 7 H 4.902102 0.000000 8 H 2.164654 5.488948 0.000000 9 H 3.411230 3.747645 2.493337 0.000000 10 C 4.204086 1.079602 4.514457 2.668754 0.000000 11 C 3.658657 2.745473 5.261992 4.664077 2.975959 12 H 2.167242 4.965420 4.296906 4.908694 4.668887 13 H 1.084440 5.959054 2.494144 4.306585 5.277495 14 H 4.021640 3.774798 5.889101 5.604573 4.056519 15 O 2.483074 4.646377 3.739066 3.717819 4.085174 16 S 3.136018 4.380452 3.525164 2.797143 3.635908 17 O 4.401660 4.060488 4.617043 3.114184 3.440707 18 H 4.855366 1.800986 4.697045 2.483596 1.080035 19 H 4.575568 2.141716 5.946988 4.959214 2.746661 11 12 13 14 15 11 C 0.000000 12 H 2.688234 0.000000 13 H 4.507253 2.513254 0.000000 14 H 1.080623 2.505454 4.681686 0.000000 15 O 3.439928 2.297482 3.155707 3.790857 0.000000 16 S 4.105683 3.630553 3.939138 4.740293 1.471528 17 O 4.452813 4.695019 5.295008 5.197933 2.633796 18 H 4.055985 5.607411 5.909430 5.136536 4.775716 19 H 1.081561 3.767787 5.483250 1.803817 4.266322 16 17 18 19 16 S 0.000000 17 O 1.426312 0.000000 18 H 4.032138 3.648125 0.000000 19 H 4.682914 4.732250 3.774654 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 -0.216898 -1.282812 1.585632 2 6 0 -0.270211 0.097402 1.456691 3 6 0 0.775842 0.800663 0.682191 4 6 0 1.419782 -0.003695 -0.389929 5 6 0 0.904134 -1.391499 -0.535946 6 6 0 0.394862 -2.055706 0.577406 7 1 0 1.878911 2.613804 0.422871 8 1 0 -0.747008 -1.783827 2.396180 9 1 0 -0.821072 0.699045 2.180323 10 6 0 1.116062 2.068540 0.957932 11 6 0 2.405396 0.446557 -1.178214 12 1 0 1.196473 -1.940965 -1.432865 13 1 0 0.331295 -3.138033 0.600591 14 1 0 2.861445 -0.144379 -1.959597 15 8 0 -0.794497 -0.815362 -1.214974 16 16 0 -1.619922 0.122598 -0.437606 17 8 0 -1.883764 1.510728 -0.632149 18 1 0 0.646068 2.652910 1.735167 19 1 0 2.824916 1.440254 -1.098576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954893 1.1016405 0.9364412 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 349.5546061864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Exo\altexo_Min_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000190 0.000234 -0.000630 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540095821E-02 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002263 0.000005052 0.000001925 2 6 0.000002270 -0.000001021 0.000002238 3 6 -0.000001304 -0.000000285 -0.000000836 4 6 -0.000001725 -0.000000703 0.000000525 5 6 0.000004989 -0.000003018 0.000005222 6 6 0.000002833 0.000000476 -0.000006334 7 1 0.000000092 -0.000000013 0.000000086 8 1 -0.000000499 -0.000000157 -0.000000289 9 1 -0.000000222 0.000000025 -0.000000392 10 6 0.000000169 0.000000080 0.000000317 11 6 0.000000178 -0.000000088 -0.000000286 12 1 -0.000001949 0.000001030 -0.000000536 13 1 -0.000000512 -0.000000056 -0.000000170 14 1 -0.000000019 0.000000003 -0.000000035 15 8 -0.000004868 0.000002352 0.000001523 16 16 0.000001829 -0.000002251 -0.000004151 17 8 0.000000900 -0.000001433 0.000001165 18 1 0.000000029 0.000000019 -0.000000007 19 1 0.000000074 -0.000000012 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006334 RMS 0.000002005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005419 RMS 0.000001180 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05081 0.00192 0.01039 0.01108 0.01320 Eigenvalues --- 0.01692 0.01811 0.01932 0.02026 0.02103 Eigenvalues --- 0.02352 0.02858 0.03914 0.04422 0.04546 Eigenvalues --- 0.05134 0.06819 0.07891 0.08499 0.08559 Eigenvalues --- 0.08597 0.10196 0.10464 0.10688 0.10808 Eigenvalues --- 0.10920 0.13677 0.14460 0.14908 0.15687 Eigenvalues --- 0.17939 0.19826 0.26036 0.26399 0.26849 Eigenvalues --- 0.26897 0.27277 0.27932 0.27995 0.28056 Eigenvalues --- 0.31156 0.37035 0.37421 0.39378 0.45909 Eigenvalues --- 0.50326 0.58273 0.61287 0.73183 0.75592 Eigenvalues --- 0.77333 Eigenvectors required to have negative eigenvalues: R12 D9 D1 R18 D31 1 -0.77762 0.20407 -0.19913 0.17506 0.17463 D3 D32 D10 D21 R2 1 -0.17401 0.15916 0.15878 -0.15456 -0.13812 RFO step: Lambda0=5.760470746D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62152 0.00000 0.00000 0.00001 0.00001 2.62153 R2 2.66454 0.00000 0.00000 0.00000 0.00000 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R5 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R6 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R7 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R8 2.81132 0.00000 0.00000 0.00000 0.00000 2.81132 R9 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R10 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R11 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R12 3.62432 0.00000 0.00000 -0.00008 -0.00008 3.62423 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.78078 -0.00001 0.00000 0.00001 0.00001 2.78079 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 A1 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A2 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A3 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A4 2.08799 0.00000 0.00000 -0.00001 -0.00001 2.08798 A5 2.10212 0.00000 0.00000 0.00000 0.00000 2.10212 A6 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A7 2.01144 0.00000 0.00000 0.00000 0.00000 2.01143 A8 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A9 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A10 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A11 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A12 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A13 2.08647 0.00000 0.00000 0.00000 0.00000 2.08647 A14 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A15 1.63234 0.00000 0.00000 0.00002 0.00002 1.63235 A16 2.11134 0.00000 0.00000 0.00001 0.00001 2.11134 A17 1.67340 0.00000 0.00000 0.00000 0.00000 1.67340 A18 1.66844 0.00000 0.00000 -0.00004 -0.00004 1.66840 A19 2.05873 0.00000 0.00000 -0.00001 -0.00001 2.05872 A20 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A21 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09583 0.00000 0.00000 -0.00001 -0.00001 2.09582 A29 2.28108 0.00000 0.00000 0.00000 0.00000 2.28108 D1 -0.49153 0.00000 0.00000 -0.00003 -0.00003 -0.49157 D2 3.04095 0.00000 0.00000 -0.00001 -0.00001 3.04095 D3 2.77946 0.00000 0.00000 -0.00002 -0.00002 2.77944 D4 0.02876 0.00000 0.00000 0.00001 0.00001 0.02877 D5 -0.02232 0.00000 0.00000 -0.00001 -0.00001 -0.02233 D6 -3.00285 0.00000 0.00000 0.00001 0.00001 -3.00284 D7 2.99133 0.00000 0.00000 -0.00002 -0.00002 2.99131 D8 0.01081 0.00000 0.00000 -0.00001 -0.00001 0.01080 D9 0.47621 0.00000 0.00000 0.00006 0.00006 0.47627 D10 -2.64968 0.00000 0.00000 0.00008 0.00008 -2.64960 D11 -3.04037 0.00000 0.00000 0.00004 0.00004 -3.04034 D12 0.11692 0.00000 0.00000 0.00005 0.00005 0.11697 D13 0.01297 0.00000 0.00000 -0.00005 -0.00005 0.01292 D14 -3.11599 0.00000 0.00000 -0.00006 -0.00006 -3.11606 D15 3.13852 0.00000 0.00000 -0.00006 -0.00006 3.13845 D16 0.00956 0.00000 0.00000 -0.00008 -0.00008 0.00948 D17 3.13209 0.00000 0.00000 -0.00001 -0.00001 3.13208 D18 -0.01984 0.00000 0.00000 -0.00001 -0.00001 -0.01985 D19 0.00749 0.00000 0.00000 0.00000 0.00000 0.00750 D20 3.13875 0.00000 0.00000 0.00001 0.00001 3.13875 D21 -0.51195 0.00000 0.00000 0.00001 0.00001 -0.51194 D22 2.92512 0.00000 0.00000 -0.00001 -0.00001 2.92511 D23 1.21233 0.00000 0.00000 0.00002 0.00002 1.21236 D24 2.61748 0.00000 0.00000 0.00002 0.00002 2.61750 D25 -0.22864 0.00000 0.00000 0.00000 0.00000 -0.22864 D26 -1.94142 0.00000 0.00000 0.00004 0.00004 -1.94139 D27 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D28 0.00612 0.00000 0.00000 0.00000 0.00000 0.00612 D29 0.02153 0.00000 0.00000 -0.00001 -0.00001 0.02152 D30 -3.12217 0.00000 0.00000 -0.00001 -0.00001 -3.12219 D31 0.53179 0.00000 0.00000 0.00002 0.00002 0.53181 D32 -2.77178 0.00000 0.00000 0.00001 0.00001 -2.77177 D33 -2.91661 0.00000 0.00000 0.00004 0.00004 -2.91656 D34 0.06301 0.00000 0.00000 0.00003 0.00003 0.06303 D35 -1.16880 0.00000 0.00000 0.00000 0.00000 -1.16880 D36 1.81081 0.00000 0.00000 -0.00002 -0.00002 1.81080 D37 -0.97752 0.00000 0.00000 0.00000 0.00000 -0.97752 D38 1.12036 0.00000 0.00000 0.00000 0.00000 1.12036 D39 -3.03357 0.00000 0.00000 0.00000 0.00000 -3.03356 D40 1.84500 0.00000 0.00000 -0.00005 -0.00005 1.84495 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000135 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-1.055113D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.487 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R9 R(4,11) 1.34 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R12 R(5,15) 1.9179 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0844 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0796 -DE/DX = 0.0 ! ! R15 R(10,18) 1.08 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0806 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0816 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4715 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.708 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.5005 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3793 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6329 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.4428 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.2526 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2469 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.402 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3445 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.1686 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.1196 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7078 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.5461 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2153 -DE/DX = 0.0 ! ! A15 A(4,5,15) 93.526 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.9707 -DE/DX = 0.0 ! ! A17 A(6,5,15) 95.8786 -DE/DX = 0.0 ! ! A18 A(12,5,15) 95.5943 -DE/DX = 0.0 ! ! A19 A(1,6,5) 117.9563 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.4216 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.961 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.6917 -DE/DX = 0.0 ! ! A23 A(3,10,18) 123.2969 -DE/DX = 0.0 ! ! A24 A(7,10,18) 113.0091 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.5075 -DE/DX = 0.0 ! ! A26 A(4,11,19) 123.4154 -DE/DX = 0.0 ! ! A27 A(14,11,19) 113.0771 -DE/DX = 0.0 ! ! A28 A(5,15,16) 120.0822 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.6964 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -28.1629 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 174.2337 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 159.2511 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 1.6476 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.279 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -172.0505 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 171.3906 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.6191 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 27.2849 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -151.8156 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -174.2006 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.699 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.7429 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.5332 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.8239 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.5478 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 179.4555 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -1.137 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 0.4294 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 179.837 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -29.3323 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 167.5972 -DE/DX = 0.0 ! ! D23 D(3,4,5,15) 69.4616 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) 149.9706 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) -13.0999 -DE/DX = 0.0 ! ! D26 D(11,4,5,15) -111.2354 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -179.5283 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 0.3506 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 1.2337 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -178.8874 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 30.4694 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -158.8113 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -167.1093 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 3.61 -DE/DX = 0.0 ! ! D35 D(15,5,6,1) -66.9673 -DE/DX = 0.0 ! ! D36 D(15,5,6,13) 103.752 -DE/DX = 0.0 ! ! D37 D(4,5,15,16) -56.0076 -DE/DX = 0.0 ! ! D38 D(6,5,15,16) 64.192 -DE/DX = 0.0 ! ! D39 D(12,5,15,16) -173.8105 -DE/DX = 0.0 ! ! D40 D(5,15,16,17) 105.7107 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107396 -1.321224 1.566674 2 6 0 -0.270106 0.052040 1.456548 3 6 0 0.713439 0.845847 0.687676 4 6 0 1.413700 0.109023 -0.397597 5 6 0 1.008507 -1.313137 -0.560368 6 6 0 0.558608 -2.030067 0.545834 7 1 0 1.668692 2.743703 0.448678 8 1 0 -0.592405 -1.873153 2.372380 9 1 0 -0.863252 0.598732 2.190286 10 6 0 0.953843 2.132903 0.979201 11 6 0 2.356899 0.646039 -1.183436 12 1 0 1.338991 -1.825962 -1.465703 13 1 0 0.580782 -3.114244 0.554668 14 1 0 2.854409 0.103290 -1.974419 15 8 0 -0.733544 -0.864101 -1.225189 16 16 0 -1.626683 -0.004567 -0.432158 17 8 0 -2.000202 1.360821 -0.606982 18 1 0 0.442931 2.668059 1.766000 19 1 0 2.697053 1.668637 -1.091988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387248 0.000000 3 C 2.478428 1.479410 0.000000 4 C 2.866653 2.505255 1.486974 0.000000 5 C 2.402003 2.750730 2.511154 1.487688 0.000000 6 C 1.410012 2.418954 2.883569 2.489367 1.392868 7 H 4.574717 3.466957 2.138103 2.778982 4.232254 8 H 1.090423 2.156153 3.454912 3.953005 3.387854 9 H 2.155561 1.090443 2.191999 3.481589 3.837294 10 C 3.660922 2.460874 1.341378 2.490609 3.774713 11 C 4.184015 3.771407 2.498389 1.339983 2.458607 12 H 3.397368 3.828269 3.488111 2.211470 1.091714 13 H 2.170868 3.400405 3.964544 3.462659 2.161074 14 H 4.831239 4.640771 3.495982 2.135894 2.722712 15 O 2.897503 2.871552 2.945630 2.498507 1.917906 16 S 2.834986 2.326095 2.730092 3.042700 2.944999 17 O 3.937113 2.994044 3.050440 3.642193 4.025488 18 H 4.031994 2.729054 2.134576 3.488870 4.645621 19 H 4.885969 4.232311 2.789071 2.135784 3.467677 6 7 8 9 10 6 C 0.000000 7 H 4.902102 0.000000 8 H 2.164654 5.488948 0.000000 9 H 3.411230 3.747645 2.493337 0.000000 10 C 4.204086 1.079602 4.514457 2.668754 0.000000 11 C 3.658657 2.745473 5.261992 4.664077 2.975959 12 H 2.167242 4.965420 4.296906 4.908694 4.668887 13 H 1.084440 5.959054 2.494144 4.306585 5.277495 14 H 4.021640 3.774798 5.889101 5.604573 4.056519 15 O 2.483074 4.646377 3.739066 3.717819 4.085174 16 S 3.136018 4.380452 3.525164 2.797143 3.635908 17 O 4.401660 4.060488 4.617043 3.114184 3.440707 18 H 4.855366 1.800986 4.697045 2.483596 1.080035 19 H 4.575568 2.141716 5.946988 4.959214 2.746661 11 12 13 14 15 11 C 0.000000 12 H 2.688234 0.000000 13 H 4.507253 2.513254 0.000000 14 H 1.080623 2.505454 4.681686 0.000000 15 O 3.439928 2.297482 3.155707 3.790857 0.000000 16 S 4.105683 3.630553 3.939138 4.740293 1.471528 17 O 4.452813 4.695019 5.295008 5.197933 2.633796 18 H 4.055985 5.607411 5.909430 5.136536 4.775716 19 H 1.081561 3.767787 5.483250 1.803817 4.266322 16 17 18 19 16 S 0.000000 17 O 1.426312 0.000000 18 H 4.032138 3.648125 0.000000 19 H 4.682914 4.732250 3.774654 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 -0.216898 -1.282812 1.585632 2 6 0 -0.270211 0.097402 1.456691 3 6 0 0.775842 0.800663 0.682191 4 6 0 1.419782 -0.003695 -0.389929 5 6 0 0.904134 -1.391499 -0.535946 6 6 0 0.394862 -2.055706 0.577406 7 1 0 1.878911 2.613804 0.422871 8 1 0 -0.747008 -1.783827 2.396180 9 1 0 -0.821072 0.699045 2.180323 10 6 0 1.116062 2.068540 0.957932 11 6 0 2.405396 0.446557 -1.178214 12 1 0 1.196473 -1.940965 -1.432865 13 1 0 0.331295 -3.138033 0.600591 14 1 0 2.861445 -0.144379 -1.959597 15 8 0 -0.794497 -0.815362 -1.214974 16 16 0 -1.619922 0.122598 -0.437606 17 8 0 -1.883764 1.510728 -0.632149 18 1 0 0.646068 2.652910 1.735167 19 1 0 2.824916 1.440254 -1.098576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954893 1.1016405 0.9364412 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10719 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44348 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10719 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.09749 -0.28306 -0.16292 0.39602 -0.11296 2 1PX 0.00428 -0.03995 -0.03122 0.01927 0.03166 3 1PY 0.03261 -0.04338 -0.03445 -0.00731 -0.12225 4 1PZ -0.03771 0.08731 0.03376 -0.06431 -0.04833 5 2 C 1S 0.13612 -0.25194 -0.18784 0.16744 -0.33902 6 1PX 0.00151 -0.06307 -0.05363 -0.03935 -0.04866 7 1PY -0.01138 0.07123 0.01114 -0.16975 -0.05828 8 1PZ -0.05513 0.04925 0.02276 0.03358 0.00312 9 3 C 1S 0.12207 -0.26234 -0.25374 -0.26371 -0.35629 10 1PX -0.03358 0.00491 -0.00988 -0.11113 0.06798 11 1PY -0.03009 0.07158 0.01764 -0.11338 -0.12598 12 1PZ -0.01255 0.01808 0.00648 0.07667 -0.13453 13 4 C 1S 0.09643 -0.29673 -0.24428 -0.34323 0.25809 14 1PX -0.03862 0.04825 -0.00091 -0.09983 0.08183 15 1PY -0.00441 0.03580 -0.00904 -0.13129 -0.13768 16 1PZ 0.01846 -0.03499 -0.02842 0.05444 -0.14813 17 5 C 1S 0.08533 -0.30690 -0.16303 0.07352 0.37936 18 1PX -0.02478 0.03351 -0.03789 -0.08469 0.03943 19 1PY 0.03188 -0.05140 -0.02829 -0.11766 0.01502 20 1PZ 0.02667 -0.07936 -0.05411 0.10504 0.00062 21 6 C 1S 0.07803 -0.28543 -0.14943 0.33856 0.18680 22 1PX -0.00906 0.00760 -0.01283 -0.05065 0.06064 23 1PY 0.04381 -0.11363 -0.05611 0.06451 0.01346 24 1PZ -0.00471 0.01954 -0.00359 0.05451 -0.11476 25 7 H 1S 0.01221 -0.03656 -0.05409 -0.13037 -0.11568 26 8 H 1S 0.02571 -0.08307 -0.04976 0.15432 -0.04955 27 9 H 1S 0.04511 -0.06918 -0.06749 0.04975 -0.16007 28 10 C 1S 0.04180 -0.10385 -0.14567 -0.28326 -0.36015 29 1PX -0.01340 0.01273 0.01487 -0.00353 0.05869 30 1PY -0.02798 0.06515 0.07022 0.08497 0.10816 31 1PZ -0.00763 0.01556 0.01749 0.04935 -0.00808 32 11 C 1S 0.02796 -0.12919 -0.14399 -0.36939 0.27123 33 1PX -0.01888 0.05783 0.04949 0.08635 -0.05892 34 1PY -0.00558 0.02881 0.01939 0.01332 -0.08019 35 1PZ 0.01251 -0.04590 -0.04694 -0.07871 0.02173 36 12 H 1S 0.02076 -0.09668 -0.05225 0.00665 0.17539 37 13 H 1S 0.01823 -0.08181 -0.04335 0.12602 0.07647 38 14 H 1S 0.00801 -0.04389 -0.04802 -0.13012 0.12841 39 15 O 1S 0.37402 -0.27267 0.59731 -0.10082 0.01967 40 1PX -0.09395 -0.01975 -0.13303 0.02327 0.05900 41 1PY 0.16053 -0.01286 0.12029 -0.03724 -0.02314 42 1PZ 0.11542 -0.08209 0.09270 0.00979 0.00277 43 16 S 1S 0.61124 0.09344 0.11895 -0.00069 -0.01375 44 1PX 0.10423 -0.14127 0.14541 -0.02205 -0.02977 45 1PY 0.13467 0.27096 -0.30286 0.02925 0.03419 46 1PZ -0.12865 -0.01758 -0.14970 0.05175 -0.03985 47 1D 0 -0.03978 -0.02147 0.01107 -0.00166 -0.00920 48 1D+1 -0.02007 0.00939 -0.03637 0.00885 -0.00191 49 1D-1 0.01505 -0.02116 0.04635 -0.00977 -0.00683 50 1D+2 -0.05947 -0.04307 0.01944 -0.00414 -0.00795 51 1D-2 -0.05840 -0.00227 -0.02862 0.00222 -0.00451 52 17 O 1S 0.47370 0.42960 -0.33879 0.05214 0.09465 53 1PX 0.07196 0.01592 -0.00633 -0.00252 -0.00487 54 1PY -0.25712 -0.15230 0.07581 -0.01189 -0.02036 55 1PZ 0.02069 0.02006 -0.03885 0.01026 -0.00906 56 18 H 1S 0.01454 -0.03217 -0.04942 -0.09148 -0.15500 57 19 H 1S 0.00938 -0.04276 -0.05451 -0.15693 0.07424 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71659 1 1 C 1S 0.29883 0.26218 -0.04298 -0.15154 0.21145 2 1PX -0.07646 0.01654 -0.08195 0.01038 -0.11089 3 1PY 0.13492 -0.25074 0.19089 0.00723 0.01522 4 1PZ 0.09300 -0.02093 0.09140 -0.08066 0.13660 5 2 C 1S 0.26473 -0.26040 0.27558 0.04581 -0.13657 6 1PX -0.06616 -0.04452 -0.12063 -0.06004 -0.12142 7 1PY -0.15824 -0.10308 0.05337 0.10340 -0.22554 8 1PZ 0.07082 0.06083 0.16306 -0.06815 0.08529 9 3 C 1S -0.14363 -0.12559 -0.21662 -0.03472 -0.20505 10 1PX -0.04411 0.13569 -0.14329 -0.08776 0.13447 11 1PY -0.15776 0.24443 0.14886 0.02409 0.07250 12 1PZ -0.02109 0.00192 0.22553 0.04797 -0.10415 13 4 C 1S 0.11452 -0.15043 -0.23553 -0.10148 0.18764 14 1PX 0.15809 0.17224 0.10653 0.04911 -0.04391 15 1PY 0.10559 0.14108 -0.17719 -0.00788 -0.17910 16 1PZ -0.11526 -0.08504 -0.21663 -0.03609 -0.06269 17 5 C 1S -0.33546 -0.18360 0.25069 0.03585 0.13538 18 1PX 0.05834 -0.05448 0.02306 0.03269 0.13166 19 1PY 0.12475 -0.14169 -0.12685 -0.11890 0.20569 20 1PZ -0.05989 0.06647 -0.16670 0.07626 -0.11323 21 6 C 1S -0.24215 0.32343 -0.10588 0.11440 -0.23693 22 1PX -0.09568 -0.09882 0.06964 0.05355 -0.02411 23 1PY 0.02693 -0.08060 -0.00927 -0.05518 0.13168 24 1PZ 0.19830 0.16183 -0.17872 -0.08839 0.07240 25 7 H 1S -0.12192 0.20297 0.08705 -0.00999 0.20651 26 8 H 1S 0.15837 0.17144 -0.00711 -0.11080 0.18937 27 9 H 1S 0.11425 -0.11200 0.24349 0.04733 -0.06642 28 10 C 1S -0.31329 0.32633 0.18664 -0.00420 0.24493 29 1PX 0.01842 0.05537 -0.03906 -0.02797 0.09304 30 1PY 0.03381 0.06701 0.13313 0.01889 0.20263 31 1PZ 0.00026 -0.01790 0.10705 0.02074 0.00347 32 11 C 1S 0.37685 0.25398 0.17506 0.10571 -0.22437 33 1PX -0.01631 0.06090 0.11029 0.06738 -0.15780 34 1PY -0.00807 0.06978 -0.04451 0.01534 -0.12661 35 1PZ 0.01200 -0.02089 -0.14252 -0.05515 0.09116 36 12 H 1S -0.14881 -0.07830 0.24037 0.01707 0.07499 37 13 H 1S -0.11858 0.19702 -0.04709 0.08135 -0.18727 38 14 H 1S 0.16671 0.11900 0.18436 0.08555 -0.14790 39 15 O 1S -0.05033 0.05063 0.13593 -0.46265 -0.15589 40 1PX -0.06764 -0.08122 0.09720 -0.18366 -0.01980 41 1PY 0.04200 -0.00062 -0.08555 0.16083 0.08153 42 1PZ -0.00739 -0.02127 -0.03067 0.16085 0.04602 43 16 S 1S 0.04862 -0.00908 -0.07788 0.48627 0.16513 44 1PX 0.00663 -0.04607 -0.00324 0.00173 -0.02102 45 1PY -0.02471 -0.02006 0.01870 -0.05945 -0.01557 46 1PZ 0.02892 -0.06762 0.04456 0.06961 -0.00786 47 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 48 1D+1 0.00058 -0.00780 0.00486 0.00258 -0.00357 49 1D-1 0.00380 0.00578 -0.00429 0.00638 -0.00474 50 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 51 1D-2 0.00062 -0.00758 0.00102 0.00607 -0.00178 52 17 O 1S -0.05658 0.04159 0.08318 -0.46899 -0.14908 53 1PX -0.00089 -0.01636 -0.00748 0.04843 0.00602 54 1PY -0.00395 -0.00394 0.03587 -0.22338 -0.09511 55 1PZ 0.00642 -0.01891 0.01489 0.05225 0.00176 56 18 H 1S -0.13801 0.15016 0.18450 0.01919 0.16158 57 19 H 1S 0.16067 0.17272 0.08386 0.07088 -0.19840 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 1 1 C 1S -0.02568 0.00260 -0.16630 -0.06195 -0.01402 2 1PX 0.13845 -0.17873 0.07018 -0.10983 -0.13506 3 1PY 0.20488 0.20121 0.15765 -0.16874 -0.05283 4 1PZ -0.27301 0.11689 -0.09405 -0.12449 0.11950 5 2 C 1S -0.02497 0.03178 0.19432 0.00659 -0.01796 6 1PX 0.08856 -0.18959 -0.13260 -0.20737 -0.09516 7 1PY -0.22096 -0.18529 0.05549 0.16330 0.04547 8 1PZ -0.17324 0.10061 0.16693 -0.14024 -0.00420 9 3 C 1S -0.10777 0.00373 -0.20188 -0.07749 0.01244 10 1PX -0.01856 0.20462 0.02363 -0.15941 -0.02570 11 1PY -0.13196 0.01905 -0.13041 -0.00006 0.02381 12 1PZ -0.03500 -0.23201 -0.02449 -0.13326 -0.08837 13 4 C 1S -0.10192 -0.05161 0.19252 0.06063 -0.01378 14 1PX -0.10623 -0.03477 0.17831 -0.09617 -0.11201 15 1PY -0.05224 0.28940 0.06637 0.07542 -0.03541 16 1PZ 0.09402 0.14282 -0.02795 -0.15028 0.02893 17 5 C 1S -0.01777 0.08537 -0.12943 -0.10502 0.04553 18 1PX -0.14268 -0.14201 0.02162 -0.21246 0.05811 19 1PY 0.10340 -0.26807 -0.00710 0.15044 0.01229 20 1PZ 0.22022 -0.05068 0.25299 -0.11530 0.01718 21 6 C 1S -0.05133 -0.05335 0.17610 0.04407 -0.02459 22 1PX 0.00536 0.04691 0.10269 -0.22720 0.02612 23 1PY 0.37516 -0.04626 -0.13179 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C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.838874 Mulliken charges: 1 1 C -0.005669 2 C -0.345787 3 C 0.069560 4 C -0.021833 5 C 0.122737 6 C -0.339782 7 H 0.158951 8 H 0.136607 9 H 0.167764 10 C -0.358005 11 C -0.319884 12 H 0.143174 13 H 0.166724 14 H 0.156598 15 O -0.610836 16 S 1.169952 17 O -0.612414 18 H 0.161016 19 H 0.161126 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130939 2 C -0.178023 3 C 0.069560 4 C -0.021833 5 C 0.265911 6 C -0.173057 10 C -0.038038 11 C -0.002160 15 O -0.610836 16 S 1.169952 17 O -0.612414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6160 Y= -1.0776 Z= 1.4843 Tot= 1.9349 N-N= 3.495546061864D+02 E-N=-6.274431144282D+02 KE=-3.453926501051D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168409 -0.927395 2 O -1.107195 -1.027397 3 O -1.071309 -0.931021 4 O -1.014352 -1.021957 5 O -0.990057 -1.003304 6 O -0.899025 -0.909160 7 O -0.848098 -0.862474 8 O -0.772122 -0.773508 9 O -0.748549 -0.638205 10 O -0.716586 -0.719273 11 O -0.633576 -0.629358 12 O -0.607321 -0.580560 13 O -0.601200 -0.604276 14 O -0.586701 -0.497757 15 O -0.546542 -0.405664 16 O -0.539329 -0.464976 17 O -0.525064 -0.511768 18 O -0.518667 -0.434561 19 O -0.510341 -0.528881 20 O -0.490992 -0.485149 21 O -0.471885 -0.380366 22 O -0.454002 -0.435141 23 O -0.443485 -0.394751 24 O -0.433308 -0.382308 25 O -0.426183 -0.355270 26 O -0.402674 -0.386104 27 O -0.369118 -0.361203 28 O -0.350108 -0.281330 29 O -0.307684 -0.336514 30 V -0.030770 -0.281998 31 V -0.015049 -0.177741 32 V 0.022352 -0.140869 33 V 0.028398 -0.244962 34 V 0.044691 -0.247388 35 V 0.084179 -0.212013 36 V 0.101584 -0.068019 37 V 0.133938 -0.221184 38 V 0.138735 -0.224531 39 V 0.152074 -0.239698 40 V 0.166334 -0.180798 41 V 0.173052 -0.214222 42 V 0.188410 -0.249074 43 V 0.195937 -0.212918 44 V 0.208030 -0.210101 45 V 0.209867 -0.233980 46 V 0.211691 -0.217183 47 V 0.214690 -0.225432 48 V 0.219738 -0.241865 49 V 0.222780 -0.243513 50 V 0.227004 -0.244670 51 V 0.228415 -0.232246 52 V 0.238943 -0.253143 53 V 0.275043 -0.067952 54 V 0.285029 -0.126672 55 V 0.290428 -0.107163 56 V 0.297709 -0.108781 57 V 0.326592 -0.045361 Total kinetic energy from orbitals=-3.453926501051D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RPM6|ZDO|C8H8O2S1|AMS1015|09-Feb-20 18|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gr id=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.107396462 4,-1.3212241814,1.5666742615|C,-0.2701060395,0.0520404303,1.4565484588 |C,0.7134388122,0.8458468967,0.6876759601|C,1.4136996835,0.1090229532, -0.3975967296|C,1.0085066666,-1.3131372494,-0.5603684927|C,0.558607646 9,-2.0300669088,0.5458336564|H,1.6686920396,2.743702944,0.448678189|H, -0.5924050558,-1.8731531916,2.3723804995|H,-0.8632524245,0.5987317654, 2.1902863246|C,0.9538428888,2.1329031855,0.9792007834|C,2.3568992698,0 .6460390071,-1.18343601|H,1.3389906587,-1.8259622591,-1.4657029792|H,0 .5807816096,-3.1142438073,0.5546676905|H,2.8544085424,0.1032901316,-1. 9744186711|O,-0.7335443681,-0.8641009002,-1.2251894485|S,-1.6266828979 ,-0.0045674082,-0.4321578121|O,-2.0002020605,1.3608212535,-0.606981985 1|H,0.4429310076,2.6680593807,1.7660003054|H,2.697053483,1.6686369581, -1.0919880011||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=8. 575e-009|RMSF=2.005e-006|Dipole=0.2778658,-0.4111388,0.577301|PG=C01 [ X(C8H8O2S1)]||@ SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 14:30:11 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Exo\altexo_Min_TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1073964624,-1.3212241814,1.5666742615 C,0,-0.2701060395,0.0520404303,1.4565484588 C,0,0.7134388122,0.8458468967,0.6876759601 C,0,1.4136996835,0.1090229532,-0.3975967296 C,0,1.0085066666,-1.3131372494,-0.5603684927 C,0,0.5586076469,-2.0300669088,0.5458336564 H,0,1.6686920396,2.743702944,0.448678189 H,0,-0.5924050558,-1.8731531916,2.3723804995 H,0,-0.8632524245,0.5987317654,2.1902863246 C,0,0.9538428888,2.1329031855,0.9792007834 C,0,2.3568992698,0.6460390071,-1.18343601 H,0,1.3389906587,-1.8259622591,-1.4657029792 H,0,0.5807816096,-3.1142438073,0.5546676905 H,0,2.8544085424,0.1032901316,-1.9744186711 O,0,-0.7335443681,-0.8641009002,-1.2251894485 S,0,-1.6266828979,-0.0045674082,-0.4321578121 O,0,-2.0002020605,1.3608212535,-0.6069819851 H,0,0.4429310076,2.6680593807,1.7660003054 H,0,2.697053483,1.6686369581,-1.0919880011 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4794 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3414 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4877 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.34 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0917 calculate D2E/DX2 analytically ! ! R12 R(5,15) 1.9179 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0796 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.08 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0806 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.708 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.5005 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.3793 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6329 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.4428 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.2526 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.2469 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.402 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.3445 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.1686 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 124.1196 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7078 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5461 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.2153 calculate D2E/DX2 analytically ! ! A15 A(4,5,15) 93.526 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 120.9707 calculate D2E/DX2 analytically ! ! A17 A(6,5,15) 95.8786 calculate D2E/DX2 analytically ! ! A18 A(12,5,15) 95.5943 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 117.9563 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 120.4216 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.961 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.6917 calculate D2E/DX2 analytically ! ! A23 A(3,10,18) 123.2969 calculate D2E/DX2 analytically ! ! A24 A(7,10,18) 113.0091 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.5075 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 123.4154 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 113.0771 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 120.0822 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 130.6964 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -28.1629 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 174.2337 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 159.2511 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 1.6476 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.279 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -172.0505 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 171.3906 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.6191 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 27.2849 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -151.8156 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -174.2006 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.699 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.7429 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.5332 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 179.8239 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.5478 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 179.4555 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -1.137 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 0.4294 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 179.837 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -29.3323 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 167.5972 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,15) 69.4616 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) 149.9706 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) -13.0999 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,15) -111.2354 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -179.5283 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 0.3506 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 1.2337 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -178.8874 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 30.4694 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -158.8113 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -167.1093 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 3.61 calculate D2E/DX2 analytically ! ! D35 D(15,5,6,1) -66.9673 calculate D2E/DX2 analytically ! ! D36 D(15,5,6,13) 103.752 calculate D2E/DX2 analytically ! ! D37 D(4,5,15,16) -56.0076 calculate D2E/DX2 analytically ! ! D38 D(6,5,15,16) 64.192 calculate D2E/DX2 analytically ! ! D39 D(12,5,15,16) -173.8105 calculate D2E/DX2 analytically ! ! D40 D(5,15,16,17) 105.7107 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107396 -1.321224 1.566674 2 6 0 -0.270106 0.052040 1.456548 3 6 0 0.713439 0.845847 0.687676 4 6 0 1.413700 0.109023 -0.397597 5 6 0 1.008507 -1.313137 -0.560368 6 6 0 0.558608 -2.030067 0.545834 7 1 0 1.668692 2.743703 0.448678 8 1 0 -0.592405 -1.873153 2.372380 9 1 0 -0.863252 0.598732 2.190286 10 6 0 0.953843 2.132903 0.979201 11 6 0 2.356899 0.646039 -1.183436 12 1 0 1.338991 -1.825962 -1.465703 13 1 0 0.580782 -3.114244 0.554668 14 1 0 2.854409 0.103290 -1.974419 15 8 0 -0.733544 -0.864101 -1.225189 16 16 0 -1.626683 -0.004567 -0.432158 17 8 0 -2.000202 1.360821 -0.606982 18 1 0 0.442931 2.668059 1.766000 19 1 0 2.697053 1.668637 -1.091988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387248 0.000000 3 C 2.478428 1.479410 0.000000 4 C 2.866653 2.505255 1.486974 0.000000 5 C 2.402003 2.750730 2.511154 1.487688 0.000000 6 C 1.410012 2.418954 2.883569 2.489367 1.392868 7 H 4.574717 3.466957 2.138103 2.778982 4.232254 8 H 1.090423 2.156153 3.454912 3.953005 3.387854 9 H 2.155561 1.090443 2.191999 3.481589 3.837294 10 C 3.660922 2.460874 1.341378 2.490609 3.774713 11 C 4.184015 3.771407 2.498389 1.339983 2.458607 12 H 3.397368 3.828269 3.488111 2.211470 1.091714 13 H 2.170868 3.400405 3.964544 3.462659 2.161074 14 H 4.831239 4.640771 3.495982 2.135894 2.722712 15 O 2.897503 2.871552 2.945630 2.498507 1.917906 16 S 2.834986 2.326095 2.730092 3.042700 2.944999 17 O 3.937113 2.994044 3.050440 3.642193 4.025488 18 H 4.031994 2.729054 2.134576 3.488870 4.645621 19 H 4.885969 4.232311 2.789071 2.135784 3.467677 6 7 8 9 10 6 C 0.000000 7 H 4.902102 0.000000 8 H 2.164654 5.488948 0.000000 9 H 3.411230 3.747645 2.493337 0.000000 10 C 4.204086 1.079602 4.514457 2.668754 0.000000 11 C 3.658657 2.745473 5.261992 4.664077 2.975959 12 H 2.167242 4.965420 4.296906 4.908694 4.668887 13 H 1.084440 5.959054 2.494144 4.306585 5.277495 14 H 4.021640 3.774798 5.889101 5.604573 4.056519 15 O 2.483074 4.646377 3.739066 3.717819 4.085174 16 S 3.136018 4.380452 3.525164 2.797143 3.635908 17 O 4.401660 4.060488 4.617043 3.114184 3.440707 18 H 4.855366 1.800986 4.697045 2.483596 1.080035 19 H 4.575568 2.141716 5.946988 4.959214 2.746661 11 12 13 14 15 11 C 0.000000 12 H 2.688234 0.000000 13 H 4.507253 2.513254 0.000000 14 H 1.080623 2.505454 4.681686 0.000000 15 O 3.439928 2.297482 3.155707 3.790857 0.000000 16 S 4.105683 3.630553 3.939138 4.740293 1.471528 17 O 4.452813 4.695019 5.295008 5.197933 2.633796 18 H 4.055985 5.607411 5.909430 5.136536 4.775716 19 H 1.081561 3.767787 5.483250 1.803817 4.266322 16 17 18 19 16 S 0.000000 17 O 1.426312 0.000000 18 H 4.032138 3.648125 0.000000 19 H 4.682914 4.732250 3.774654 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 -0.216898 -1.282812 1.585632 2 6 0 -0.270211 0.097402 1.456691 3 6 0 0.775842 0.800663 0.682191 4 6 0 1.419782 -0.003695 -0.389929 5 6 0 0.904134 -1.391499 -0.535946 6 6 0 0.394862 -2.055706 0.577406 7 1 0 1.878911 2.613804 0.422871 8 1 0 -0.747008 -1.783827 2.396180 9 1 0 -0.821072 0.699045 2.180323 10 6 0 1.116062 2.068540 0.957932 11 6 0 2.405396 0.446557 -1.178214 12 1 0 1.196473 -1.940965 -1.432865 13 1 0 0.331295 -3.138033 0.600591 14 1 0 2.861445 -0.144379 -1.959597 15 8 0 -0.794497 -0.815362 -1.214974 16 16 0 -1.619922 0.122598 -0.437606 17 8 0 -1.883764 1.510728 -0.632149 18 1 0 0.646068 2.652910 1.735167 19 1 0 2.824916 1.440254 -1.098576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954893 1.1016405 0.9364412 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.409876957324 -2.424163148050 2.996410412083 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.510625201513 0.184062654206 2.752747635705 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.466128290648 1.513034270087 1.289154174470 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.682999446949 -0.006982185228 -0.736858203119 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.708565256572 -2.629552708129 -1.012790369047 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.746180693529 -3.884721777778 1.091139217961 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.550626390932 4.939373257575 0.799110638855 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.411640456242 -3.370943917950 4.528124809302 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.551600381306 1.321003733235 4.120214265613 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 2.109051767814 3.908974408768 1.810228491110 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 4.545539988788 0.843869885146 -2.226501488246 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 2.261007167244 -3.667892934256 -2.707722329552 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 0.626056768046 -5.930022735202 1.134952684528 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 5.407347715104 -0.272837700580 -3.703101003777 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -1.501382515295 -1.540809951883 -2.295968083409 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 -3.061208687910 0.231675773745 -0.826955810725 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.559798483580 2.854862520855 -1.194587883967 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.220892425177 5.013272573320 3.278990591845 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 5.338317655826 2.721686398031 -2.076008171712 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 349.5546061864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Exo\altexo_Min_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540095401E-02 A.U. after 2 cycles NFock= 1 Conv=0.26D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10719 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44348 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10719 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.09749 -0.28306 -0.16292 0.39602 -0.11296 2 1PX 0.00428 -0.03995 -0.03122 0.01927 0.03166 3 1PY 0.03261 -0.04338 -0.03445 -0.00731 -0.12225 4 1PZ -0.03771 0.08731 0.03376 -0.06431 -0.04833 5 2 C 1S 0.13612 -0.25194 -0.18784 0.16744 -0.33902 6 1PX 0.00151 -0.06307 -0.05363 -0.03935 -0.04866 7 1PY -0.01138 0.07123 0.01114 -0.16975 -0.05828 8 1PZ -0.05513 0.04925 0.02276 0.03358 0.00312 9 3 C 1S 0.12207 -0.26234 -0.25374 -0.26371 -0.35629 10 1PX -0.03358 0.00491 -0.00988 -0.11113 0.06798 11 1PY -0.03009 0.07158 0.01764 -0.11338 -0.12598 12 1PZ -0.01255 0.01808 0.00648 0.07667 -0.13453 13 4 C 1S 0.09643 -0.29673 -0.24428 -0.34323 0.25809 14 1PX -0.03862 0.04825 -0.00091 -0.09983 0.08183 15 1PY -0.00441 0.03580 -0.00904 -0.13129 -0.13768 16 1PZ 0.01846 -0.03499 -0.02842 0.05444 -0.14813 17 5 C 1S 0.08533 -0.30690 -0.16303 0.07352 0.37936 18 1PX -0.02478 0.03351 -0.03789 -0.08469 0.03943 19 1PY 0.03188 -0.05140 -0.02829 -0.11766 0.01502 20 1PZ 0.02667 -0.07936 -0.05411 0.10504 0.00062 21 6 C 1S 0.07803 -0.28543 -0.14943 0.33856 0.18680 22 1PX -0.00906 0.00760 -0.01283 -0.05065 0.06064 23 1PY 0.04381 -0.11363 -0.05611 0.06451 0.01346 24 1PZ -0.00471 0.01954 -0.00359 0.05451 -0.11476 25 7 H 1S 0.01221 -0.03656 -0.05409 -0.13037 -0.11568 26 8 H 1S 0.02571 -0.08307 -0.04976 0.15432 -0.04955 27 9 H 1S 0.04511 -0.06918 -0.06749 0.04975 -0.16007 28 10 C 1S 0.04180 -0.10385 -0.14567 -0.28326 -0.36015 29 1PX -0.01340 0.01273 0.01487 -0.00353 0.05869 30 1PY -0.02798 0.06515 0.07022 0.08497 0.10816 31 1PZ -0.00763 0.01556 0.01749 0.04935 -0.00808 32 11 C 1S 0.02796 -0.12919 -0.14399 -0.36939 0.27123 33 1PX -0.01888 0.05783 0.04949 0.08635 -0.05892 34 1PY -0.00558 0.02881 0.01939 0.01332 -0.08019 35 1PZ 0.01251 -0.04590 -0.04694 -0.07871 0.02173 36 12 H 1S 0.02076 -0.09668 -0.05225 0.00665 0.17539 37 13 H 1S 0.01823 -0.08181 -0.04335 0.12602 0.07647 38 14 H 1S 0.00801 -0.04389 -0.04802 -0.13012 0.12841 39 15 O 1S 0.37402 -0.27267 0.59731 -0.10082 0.01967 40 1PX -0.09395 -0.01975 -0.13303 0.02327 0.05900 41 1PY 0.16053 -0.01286 0.12029 -0.03724 -0.02314 42 1PZ 0.11542 -0.08209 0.09270 0.00979 0.00277 43 16 S 1S 0.61124 0.09344 0.11895 -0.00069 -0.01375 44 1PX 0.10423 -0.14127 0.14541 -0.02205 -0.02977 45 1PY 0.13467 0.27096 -0.30286 0.02925 0.03419 46 1PZ -0.12865 -0.01758 -0.14970 0.05175 -0.03985 47 1D 0 -0.03978 -0.02147 0.01107 -0.00166 -0.00920 48 1D+1 -0.02007 0.00939 -0.03637 0.00885 -0.00191 49 1D-1 0.01505 -0.02116 0.04635 -0.00977 -0.00683 50 1D+2 -0.05947 -0.04307 0.01944 -0.00414 -0.00795 51 1D-2 -0.05840 -0.00227 -0.02862 0.00222 -0.00451 52 17 O 1S 0.47370 0.42960 -0.33879 0.05214 0.09465 53 1PX 0.07196 0.01592 -0.00633 -0.00252 -0.00487 54 1PY -0.25712 -0.15230 0.07581 -0.01189 -0.02036 55 1PZ 0.02069 0.02006 -0.03885 0.01026 -0.00906 56 18 H 1S 0.01454 -0.03217 -0.04942 -0.09148 -0.15500 57 19 H 1S 0.00938 -0.04276 -0.05451 -0.15693 0.07424 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71659 1 1 C 1S 0.29883 0.26218 -0.04298 -0.15154 0.21145 2 1PX -0.07646 0.01654 -0.08195 0.01038 -0.11089 3 1PY 0.13492 -0.25074 0.19089 0.00723 0.01522 4 1PZ 0.09300 -0.02093 0.09140 -0.08066 0.13660 5 2 C 1S 0.26473 -0.26040 0.27558 0.04581 -0.13657 6 1PX -0.06616 -0.04452 -0.12063 -0.06004 -0.12142 7 1PY -0.15824 -0.10308 0.05337 0.10340 -0.22554 8 1PZ 0.07082 0.06083 0.16306 -0.06815 0.08529 9 3 C 1S -0.14363 -0.12559 -0.21662 -0.03472 -0.20505 10 1PX -0.04411 0.13569 -0.14329 -0.08776 0.13447 11 1PY -0.15776 0.24443 0.14886 0.02409 0.07250 12 1PZ -0.02109 0.00192 0.22553 0.04797 -0.10415 13 4 C 1S 0.11452 -0.15043 -0.23553 -0.10148 0.18764 14 1PX 0.15809 0.17224 0.10653 0.04911 -0.04391 15 1PY 0.10559 0.14108 -0.17719 -0.00788 -0.17910 16 1PZ -0.11526 -0.08504 -0.21663 -0.03609 -0.06269 17 5 C 1S -0.33546 -0.18360 0.25069 0.03585 0.13538 18 1PX 0.05834 -0.05448 0.02306 0.03269 0.13166 19 1PY 0.12475 -0.14169 -0.12685 -0.11890 0.20569 20 1PZ -0.05989 0.06647 -0.16670 0.07626 -0.11323 21 6 C 1S -0.24215 0.32343 -0.10588 0.11440 -0.23693 22 1PX -0.09568 -0.09882 0.06964 0.05355 -0.02411 23 1PY 0.02693 -0.08060 -0.00927 -0.05518 0.13168 24 1PZ 0.19830 0.16183 -0.17872 -0.08839 0.07240 25 7 H 1S -0.12192 0.20297 0.08705 -0.00999 0.20651 26 8 H 1S 0.15837 0.17144 -0.00711 -0.11080 0.18937 27 9 H 1S 0.11425 -0.11200 0.24349 0.04733 -0.06642 28 10 C 1S -0.31329 0.32633 0.18664 -0.00420 0.24493 29 1PX 0.01842 0.05537 -0.03906 -0.02797 0.09304 30 1PY 0.03381 0.06701 0.13314 0.01889 0.20263 31 1PZ 0.00026 -0.01790 0.10705 0.02074 0.00347 32 11 C 1S 0.37685 0.25398 0.17506 0.10571 -0.22437 33 1PX -0.01631 0.06090 0.11029 0.06738 -0.15780 34 1PY -0.00807 0.06978 -0.04451 0.01534 -0.12661 35 1PZ 0.01200 -0.02089 -0.14252 -0.05515 0.09116 36 12 H 1S -0.14881 -0.07830 0.24037 0.01707 0.07499 37 13 H 1S -0.11858 0.19702 -0.04709 0.08135 -0.18727 38 14 H 1S 0.16671 0.11900 0.18436 0.08555 -0.14790 39 15 O 1S -0.05033 0.05063 0.13593 -0.46265 -0.15589 40 1PX -0.06764 -0.08122 0.09720 -0.18366 -0.01980 41 1PY 0.04200 -0.00062 -0.08555 0.16083 0.08153 42 1PZ -0.00739 -0.02127 -0.03067 0.16085 0.04602 43 16 S 1S 0.04862 -0.00908 -0.07788 0.48627 0.16513 44 1PX 0.00663 -0.04607 -0.00324 0.00173 -0.02102 45 1PY -0.02471 -0.02006 0.01870 -0.05945 -0.01557 46 1PZ 0.02892 -0.06762 0.04456 0.06961 -0.00786 47 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 48 1D+1 0.00058 -0.00780 0.00486 0.00258 -0.00357 49 1D-1 0.00380 0.00578 -0.00429 0.00638 -0.00474 50 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 51 1D-2 0.00062 -0.00758 0.00102 0.00607 -0.00178 52 17 O 1S -0.05658 0.04159 0.08318 -0.46899 -0.14908 53 1PX -0.00089 -0.01636 -0.00748 0.04843 0.00602 54 1PY -0.00395 -0.00394 0.03587 -0.22338 -0.09511 55 1PZ 0.00642 -0.01891 0.01489 0.05225 0.00176 56 18 H 1S -0.13801 0.15016 0.18450 0.01919 0.16158 57 19 H 1S 0.16067 0.17272 0.08386 0.07088 -0.19840 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 1 1 C 1S -0.02568 0.00260 -0.16630 -0.06195 -0.01402 2 1PX 0.13845 -0.17873 0.07018 -0.10983 -0.13506 3 1PY 0.20488 0.20121 0.15765 -0.16874 -0.05283 4 1PZ -0.27301 0.11689 -0.09405 -0.12449 0.11950 5 2 C 1S -0.02497 0.03178 0.19432 0.00659 -0.01796 6 1PX 0.08856 -0.18959 -0.13260 -0.20737 -0.09516 7 1PY -0.22096 -0.18529 0.05549 0.16330 0.04547 8 1PZ -0.17324 0.10061 0.16693 -0.14024 -0.00420 9 3 C 1S -0.10777 0.00373 -0.20188 -0.07749 0.01244 10 1PX -0.01856 0.20462 0.02363 -0.15941 -0.02570 11 1PY -0.13196 0.01905 -0.13041 -0.00006 0.02381 12 1PZ -0.03500 -0.23201 -0.02449 -0.13326 -0.08837 13 4 C 1S -0.10192 -0.05161 0.19252 0.06063 -0.01378 14 1PX -0.10623 -0.03477 0.17831 -0.09617 -0.11201 15 1PY -0.05224 0.28940 0.06637 0.07542 -0.03541 16 1PZ 0.09402 0.14282 -0.02795 -0.15028 0.02893 17 5 C 1S -0.01777 0.08537 -0.12943 -0.10502 0.04553 18 1PX -0.14268 -0.14201 0.02162 -0.21246 0.05811 19 1PY 0.10340 -0.26807 -0.00710 0.15044 0.01229 20 1PZ 0.22022 -0.05068 0.25299 -0.11530 0.01718 21 6 C 1S -0.05133 -0.05335 0.17610 0.04407 -0.02459 22 1PX 0.00536 0.04691 0.10269 -0.22720 0.02612 23 1PY 0.37516 -0.04626 -0.13179 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C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.838874 Mulliken charges: 1 1 C -0.005669 2 C -0.345787 3 C 0.069560 4 C -0.021833 5 C 0.122737 6 C -0.339781 7 H 0.158951 8 H 0.136607 9 H 0.167764 10 C -0.358005 11 C -0.319884 12 H 0.143174 13 H 0.166724 14 H 0.156598 15 O -0.610836 16 S 1.169951 17 O -0.612414 18 H 0.161016 19 H 0.161126 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130938 2 C -0.178023 3 C 0.069560 4 C -0.021833 5 C 0.265911 6 C -0.173057 10 C -0.038038 11 C -0.002160 15 O -0.610836 16 S 1.169951 17 O -0.612414 APT charges: 1 1 C 0.316013 2 C -0.604782 3 C 0.124503 4 C -0.021267 5 C 0.317490 6 C -0.749237 7 H 0.158400 8 H 0.156113 9 H 0.180119 10 C -0.441864 11 C -0.384229 12 H 0.142622 13 H 0.217131 14 H 0.211956 15 O -0.518528 16 S 1.197305 17 O -0.678060 18 H 0.213619 19 H 0.162700 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472126 2 C -0.424663 3 C 0.124503 4 C -0.021267 5 C 0.460112 6 C -0.532106 10 C -0.069845 11 C -0.009573 15 O -0.518528 16 S 1.197305 17 O -0.678060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6160 Y= -1.0776 Z= 1.4843 Tot= 1.9349 N-N= 3.495546061864D+02 E-N=-6.274431144088D+02 KE=-3.453926501421D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168409 -0.927395 2 O -1.107195 -1.027397 3 O -1.071309 -0.931021 4 O -1.014352 -1.021957 5 O -0.990057 -1.003304 6 O -0.899025 -0.909160 7 O -0.848098 -0.862474 8 O -0.772122 -0.773508 9 O -0.748549 -0.638205 10 O -0.716586 -0.719273 11 O -0.633576 -0.629358 12 O -0.607321 -0.580560 13 O -0.601200 -0.604276 14 O -0.586701 -0.497757 15 O -0.546542 -0.405664 16 O -0.539329 -0.464976 17 O -0.525064 -0.511768 18 O -0.518667 -0.434561 19 O -0.510341 -0.528881 20 O -0.490992 -0.485149 21 O -0.471885 -0.380366 22 O -0.454002 -0.435141 23 O -0.443485 -0.394751 24 O -0.433308 -0.382308 25 O -0.426183 -0.355270 26 O -0.402674 -0.386104 27 O -0.369118 -0.361203 28 O -0.350108 -0.281330 29 O -0.307684 -0.336514 30 V -0.030770 -0.281998 31 V -0.015049 -0.177741 32 V 0.022352 -0.140869 33 V 0.028398 -0.244962 34 V 0.044691 -0.247388 35 V 0.084179 -0.212013 36 V 0.101584 -0.068019 37 V 0.133938 -0.221184 38 V 0.138735 -0.224531 39 V 0.152074 -0.239698 40 V 0.166334 -0.180798 41 V 0.173052 -0.214222 42 V 0.188410 -0.249074 43 V 0.195937 -0.212918 44 V 0.208030 -0.210100 45 V 0.209867 -0.233980 46 V 0.211691 -0.217183 47 V 0.214690 -0.225432 48 V 0.219738 -0.241865 49 V 0.222780 -0.243513 50 V 0.227004 -0.244670 51 V 0.228415 -0.232246 52 V 0.238943 -0.253143 53 V 0.275043 -0.067952 54 V 0.285029 -0.126672 55 V 0.290428 -0.107163 56 V 0.297709 -0.108781 57 V 0.326592 -0.045361 Total kinetic energy from orbitals=-3.453926501421D+01 Exact polarizability: 93.856 -11.213 130.082 -19.082 6.222 92.202 Approx polarizability: 69.758 -17.925 123.293 -17.785 5.507 75.215 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -482.7736 -1.2554 -0.9851 -0.0378 0.0731 0.5203 Low frequencies --- 2.1649 53.3876 97.6082 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9098141 14.0313210 46.6133435 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -482.7736 53.3876 97.6082 Red. masses -- 9.3132 4.0845 6.4755 Frc consts -- 1.2789 0.0069 0.0363 IR Inten -- 36.8272 0.2383 1.9950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.05 -0.04 0.01 0.03 -0.07 0.11 -0.02 2 6 0.24 -0.05 0.29 -0.05 0.01 0.01 -0.02 0.11 -0.07 3 6 0.01 -0.02 0.00 0.01 -0.01 0.07 0.11 0.02 0.01 4 6 0.02 -0.04 0.02 -0.07 0.04 -0.02 0.06 0.00 0.00 5 6 0.45 -0.19 0.24 0.02 0.00 0.06 0.02 0.01 0.03 6 6 0.07 -0.02 -0.07 0.02 0.01 0.07 -0.05 0.06 0.03 7 1 -0.05 0.01 -0.06 0.21 -0.10 0.28 0.45 -0.16 0.24 8 1 -0.22 -0.06 -0.16 -0.07 0.02 0.01 -0.13 0.16 -0.03 9 1 0.11 0.02 0.13 -0.08 0.02 -0.03 -0.04 0.16 -0.13 10 6 -0.01 0.00 -0.02 0.15 -0.08 0.21 0.32 -0.06 0.14 11 6 -0.02 0.02 -0.01 -0.25 0.14 -0.19 0.07 -0.05 -0.02 12 1 0.31 -0.08 0.14 0.06 -0.03 0.08 0.03 -0.03 0.06 13 1 -0.28 -0.01 -0.07 0.07 0.01 0.10 -0.07 0.07 0.07 14 1 0.03 0.01 0.03 -0.32 0.17 -0.25 0.04 -0.07 -0.01 15 8 -0.36 0.13 -0.14 0.00 -0.09 0.02 0.10 0.09 -0.08 16 16 -0.07 0.02 -0.13 0.02 -0.01 -0.04 -0.03 -0.06 -0.05 17 8 -0.04 0.01 0.01 0.13 0.00 -0.14 -0.41 -0.12 0.07 18 1 0.01 -0.01 0.00 0.21 -0.12 0.28 0.38 -0.05 0.17 19 1 -0.11 0.06 -0.09 -0.35 0.19 -0.28 0.10 -0.06 -0.04 4 5 6 A A A Frequencies -- 146.6785 181.2354 222.1646 Red. masses -- 6.8153 10.3128 5.5517 Frc consts -- 0.0864 0.1996 0.1614 IR Inten -- 5.2143 0.3188 14.9273 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 -0.04 0.12 -0.16 0.09 0.03 0.02 0.09 2 6 0.06 0.01 0.00 0.11 -0.14 0.15 0.22 0.03 0.28 3 6 0.04 0.04 0.01 0.02 -0.10 0.08 0.06 0.05 0.12 4 6 0.01 0.07 -0.03 -0.01 -0.07 0.04 -0.08 0.05 0.04 5 6 -0.04 0.09 -0.12 -0.04 -0.06 0.00 -0.22 0.10 -0.07 6 6 0.08 0.05 -0.10 0.03 -0.12 0.01 -0.22 0.05 -0.09 7 1 0.16 -0.01 0.17 -0.23 0.02 -0.13 -0.11 0.12 -0.20 8 1 0.18 -0.04 -0.03 0.20 -0.18 0.12 0.07 0.00 0.10 9 1 0.07 -0.03 0.04 0.18 -0.20 0.24 0.30 0.02 0.34 10 6 0.14 -0.02 0.13 -0.12 -0.04 -0.03 0.03 0.10 -0.01 11 6 0.20 0.00 0.17 -0.11 -0.03 -0.06 -0.06 0.00 0.04 12 1 -0.12 0.16 -0.19 -0.07 -0.04 -0.02 -0.19 0.12 -0.08 13 1 0.10 0.04 -0.13 0.04 -0.12 -0.03 -0.38 0.06 -0.21 14 1 0.24 0.01 0.18 -0.18 0.00 -0.12 -0.17 0.02 -0.03 15 8 -0.25 -0.14 0.13 0.14 0.14 0.12 0.04 -0.03 -0.16 16 16 -0.14 -0.01 0.08 0.14 0.21 0.03 0.05 -0.10 -0.05 17 8 0.00 -0.03 -0.33 -0.39 0.03 -0.39 0.05 -0.11 -0.04 18 1 0.21 -0.07 0.21 -0.11 -0.05 -0.02 0.15 0.11 0.04 19 1 0.32 -0.06 0.32 -0.13 -0.02 -0.09 0.07 -0.06 0.13 7 8 9 A A A Frequencies -- 252.8162 296.5643 327.8710 Red. masses -- 4.6257 11.4291 3.0714 Frc consts -- 0.1742 0.5922 0.1945 IR Inten -- 13.8946 40.5922 16.3057 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 0.16 0.13 -0.01 0.11 0.02 -0.04 0.03 2 6 -0.02 -0.02 0.03 -0.03 -0.02 -0.01 -0.01 -0.03 0.04 3 6 -0.10 0.01 -0.03 -0.02 -0.02 -0.01 -0.02 -0.06 0.02 4 6 -0.13 0.01 -0.05 0.03 -0.01 0.02 -0.01 -0.05 0.02 5 6 -0.13 0.00 -0.03 0.01 0.00 0.05 -0.03 -0.03 -0.01 6 6 0.18 0.01 0.12 0.07 0.00 0.07 0.02 -0.03 0.03 7 1 -0.01 -0.02 0.12 -0.01 -0.01 0.12 0.20 -0.27 -0.37 8 1 0.47 -0.01 0.30 0.29 -0.01 0.22 0.05 -0.05 0.04 9 1 -0.10 -0.04 -0.03 -0.02 -0.02 0.00 0.00 -0.03 0.04 10 6 0.00 -0.04 0.10 -0.04 -0.03 0.06 0.16 -0.06 -0.19 11 6 0.00 -0.11 0.05 0.00 -0.15 -0.10 -0.04 0.19 0.12 12 1 -0.21 -0.01 -0.05 -0.11 0.00 0.01 -0.04 -0.03 -0.02 13 1 0.38 0.01 0.24 0.13 0.00 0.10 0.06 -0.03 0.04 14 1 0.02 -0.18 0.11 -0.11 -0.27 -0.07 0.10 0.40 0.06 15 8 -0.04 -0.03 -0.08 0.21 0.50 -0.21 0.08 0.03 0.07 16 16 -0.01 0.05 -0.17 -0.27 -0.12 0.13 -0.09 0.00 -0.06 17 8 -0.02 0.07 0.10 0.20 -0.04 -0.21 0.02 0.03 0.01 18 1 0.07 -0.11 0.20 -0.10 -0.06 0.04 0.32 0.15 -0.26 19 1 0.11 -0.16 0.08 0.05 -0.16 -0.27 -0.21 0.25 0.31 10 11 12 A A A Frequencies -- 334.9894 401.4619 427.4562 Red. masses -- 7.2726 2.5835 3.0200 Frc consts -- 0.4808 0.2453 0.3251 IR Inten -- 72.0459 0.0324 2.6778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.06 -0.08 -0.06 -0.12 0.06 0.00 0.01 2 6 0.15 -0.03 0.06 -0.04 -0.03 0.05 -0.05 0.00 -0.10 3 6 0.16 0.00 0.11 -0.06 0.07 0.11 0.17 -0.04 0.16 4 6 0.15 0.04 0.07 -0.11 0.08 0.06 0.14 -0.07 0.18 5 6 -0.01 0.09 0.01 0.02 0.06 0.00 -0.05 0.02 -0.01 6 6 0.01 -0.02 -0.03 0.16 -0.02 0.00 0.05 -0.01 0.03 7 1 -0.17 0.21 0.08 0.07 -0.10 -0.30 0.17 -0.05 0.12 8 1 -0.19 -0.05 -0.16 -0.27 -0.14 -0.28 0.11 0.02 0.05 9 1 0.15 -0.05 0.07 -0.09 -0.11 0.07 -0.17 0.00 -0.19 10 6 -0.08 0.08 0.06 0.10 0.07 -0.07 -0.01 0.05 -0.04 11 6 0.03 -0.11 -0.16 -0.06 -0.13 0.02 -0.06 0.02 -0.01 12 1 0.01 0.11 -0.01 0.07 0.12 -0.03 -0.16 0.08 -0.08 13 1 0.00 -0.02 -0.12 0.40 -0.03 0.05 0.10 -0.02 0.05 14 1 -0.26 -0.23 -0.25 -0.21 -0.30 0.05 -0.38 0.19 -0.32 15 8 0.16 -0.08 0.30 -0.01 0.01 -0.02 -0.12 -0.02 -0.12 16 16 -0.20 0.01 -0.19 0.02 0.00 0.02 0.00 0.01 0.00 17 8 0.01 0.08 0.07 0.00 -0.01 -0.01 -0.02 0.01 0.00 18 1 -0.24 0.02 0.02 0.32 0.24 -0.07 -0.36 0.24 -0.39 19 1 0.21 -0.19 -0.31 0.15 -0.21 -0.11 0.09 -0.05 0.14 13 14 15 A A A Frequencies -- 455.3135 490.9712 550.0933 Red. masses -- 2.7441 3.6165 3.3715 Frc consts -- 0.3352 0.5136 0.6011 IR Inten -- 7.1856 3.2476 3.2656 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 -0.02 0.00 -0.05 0.15 0.04 0.17 -0.09 2 6 -0.05 0.00 -0.08 -0.16 -0.06 0.09 -0.06 0.14 0.14 3 6 -0.09 0.13 -0.01 -0.12 -0.11 0.04 -0.06 -0.06 0.01 4 6 -0.02 0.00 0.13 0.12 0.12 0.01 -0.07 -0.10 0.01 5 6 0.08 -0.04 0.03 0.07 0.17 0.01 0.08 -0.10 -0.17 6 6 -0.11 -0.10 -0.12 -0.06 0.17 -0.05 0.06 0.12 -0.10 7 1 0.26 -0.07 0.12 0.18 -0.39 -0.10 0.23 -0.20 0.29 8 1 0.42 0.03 0.17 0.21 -0.17 0.21 0.08 0.03 -0.13 9 1 -0.08 -0.10 -0.02 -0.16 -0.03 0.06 -0.02 0.13 0.17 10 6 0.07 0.09 0.01 0.01 -0.14 -0.08 -0.05 -0.07 0.02 11 6 -0.08 -0.06 0.03 0.10 -0.01 -0.12 -0.07 -0.06 0.04 12 1 0.16 0.07 -0.01 0.09 0.14 0.03 0.10 -0.10 -0.16 13 1 -0.42 -0.08 -0.26 -0.19 0.16 -0.26 0.00 0.13 0.07 14 1 0.01 -0.21 0.20 -0.06 -0.19 -0.08 -0.31 0.09 -0.21 15 8 0.02 -0.01 0.05 -0.03 -0.03 0.01 0.06 0.02 0.08 16 16 0.00 0.00 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.00 17 8 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 0.00 18 1 0.04 0.21 -0.10 0.04 0.09 -0.24 -0.34 0.04 -0.24 19 1 -0.22 0.02 -0.24 0.23 -0.06 -0.32 0.15 -0.18 0.31 16 17 18 A A A Frequencies -- 596.8164 603.7309 720.9566 Red. masses -- 1.1845 1.4056 3.5491 Frc consts -- 0.2486 0.3019 1.0869 IR Inten -- 5.4536 5.3329 5.5895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 0.01 0.05 -0.03 0.02 -0.02 0.07 2 6 0.06 -0.02 0.04 -0.03 0.05 0.03 -0.02 -0.03 -0.07 3 6 -0.02 0.02 -0.04 0.04 -0.05 0.06 0.22 -0.08 0.20 4 6 0.00 0.01 -0.01 0.05 -0.06 0.07 -0.24 0.09 -0.20 5 6 -0.05 0.02 0.00 -0.02 0.00 -0.07 0.07 -0.03 -0.02 6 6 0.02 -0.02 0.02 0.04 0.05 -0.02 -0.04 0.05 -0.02 7 1 0.43 -0.19 0.42 -0.21 0.07 -0.19 0.03 0.02 0.03 8 1 -0.11 -0.02 -0.05 -0.01 0.00 -0.07 0.06 -0.02 0.09 9 1 0.15 -0.03 0.12 -0.08 0.05 -0.02 -0.27 0.03 -0.31 10 6 0.01 0.00 0.00 -0.02 -0.02 0.00 -0.01 0.03 -0.01 11 6 0.01 0.01 -0.01 -0.02 -0.01 0.00 0.00 -0.03 0.03 12 1 -0.08 0.02 -0.01 -0.13 0.04 -0.13 0.32 -0.15 0.14 13 1 0.13 -0.02 0.04 0.03 0.05 0.02 -0.10 0.05 -0.05 14 1 0.24 -0.09 0.20 0.37 -0.21 0.38 0.30 -0.16 0.31 15 8 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.03 16 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.39 0.18 -0.36 0.12 -0.09 0.13 -0.30 0.17 -0.30 19 1 -0.20 0.12 -0.20 -0.48 0.21 -0.43 -0.06 0.00 0.00 19 20 21 A A A Frequencies -- 779.3096 823.6065 840.7440 Red. masses -- 1.4029 5.1096 2.8438 Frc consts -- 0.5020 2.0421 1.1843 IR Inten -- 112.2645 0.7728 1.6234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 -0.14 -0.15 0.23 0.04 0.03 -0.01 2 6 0.00 0.02 0.00 0.09 -0.17 -0.09 0.12 0.01 -0.11 3 6 0.01 -0.02 0.01 0.00 0.12 -0.12 0.04 -0.10 -0.09 4 6 0.01 0.00 0.02 0.02 -0.14 0.10 -0.09 0.04 0.10 5 6 0.03 0.00 -0.01 0.08 -0.03 -0.18 0.01 0.15 0.07 6 6 -0.06 0.01 -0.02 0.00 0.30 -0.04 0.06 0.05 0.02 7 1 -0.05 0.02 -0.03 0.07 0.26 0.17 -0.05 0.04 0.09 8 1 0.35 0.04 0.23 -0.13 -0.26 0.14 -0.22 0.12 -0.13 9 1 0.37 -0.03 0.33 -0.05 -0.03 -0.30 0.28 0.10 -0.06 10 6 0.00 -0.01 0.00 0.06 0.12 0.00 0.00 -0.15 -0.07 11 6 0.00 0.00 0.01 -0.10 -0.08 0.06 -0.12 -0.01 0.12 12 1 0.49 -0.12 0.21 0.19 -0.15 -0.06 0.17 0.21 0.08 13 1 0.44 -0.01 0.22 0.25 0.26 -0.07 -0.30 0.07 -0.31 14 1 -0.01 -0.02 0.01 -0.07 0.08 -0.03 -0.29 -0.25 0.18 15 8 0.02 -0.07 -0.08 0.00 0.01 0.03 0.03 -0.04 -0.03 16 16 -0.03 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 17 8 -0.02 0.06 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 18 1 0.00 -0.02 0.01 0.03 -0.04 0.11 -0.21 -0.39 0.01 19 1 -0.03 0.01 -0.05 -0.27 0.00 0.16 0.01 -0.07 -0.04 22 23 24 A A A Frequencies -- 856.1216 916.8048 947.1531 Red. masses -- 2.6355 1.4187 1.5576 Frc consts -- 1.1381 0.7026 0.8233 IR Inten -- 6.6270 2.7883 7.9032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.04 -0.07 -0.02 -0.03 -0.02 0.00 0.04 2 6 0.03 0.00 -0.05 -0.07 -0.01 -0.06 0.03 -0.02 -0.05 3 6 0.03 -0.04 -0.03 0.03 0.00 0.03 0.00 0.00 0.01 4 6 -0.01 0.03 0.05 -0.02 -0.01 -0.02 0.00 0.04 0.00 5 6 -0.02 0.06 0.04 0.03 0.00 0.01 0.03 -0.12 -0.07 6 6 -0.09 -0.02 -0.07 0.08 0.04 0.05 -0.02 0.01 0.02 7 1 -0.05 0.04 0.01 -0.05 0.03 -0.06 0.01 -0.14 -0.09 8 1 0.38 0.10 0.27 0.28 -0.01 0.21 -0.06 0.08 0.06 9 1 0.03 0.06 -0.10 0.56 -0.07 0.47 0.18 0.02 0.04 10 6 0.00 -0.05 -0.03 0.01 0.02 0.01 -0.02 0.00 0.03 11 6 -0.03 0.01 0.03 -0.01 -0.03 -0.01 0.01 0.13 0.06 12 1 -0.06 0.17 -0.04 -0.26 0.04 -0.10 -0.29 -0.09 -0.18 13 1 0.68 -0.04 0.28 -0.35 0.05 -0.21 -0.06 0.01 0.19 14 1 -0.09 -0.11 0.08 0.09 0.07 -0.01 -0.36 -0.39 0.17 15 8 -0.10 0.14 0.13 -0.02 0.03 0.02 0.01 -0.01 0.00 16 16 0.05 -0.01 -0.05 0.01 0.00 -0.02 0.00 0.00 0.00 17 8 0.04 -0.14 0.01 0.01 -0.04 0.01 0.00 0.01 0.00 18 1 -0.06 -0.15 0.02 0.01 0.07 -0.02 0.08 0.14 -0.03 19 1 0.02 -0.01 -0.08 -0.09 0.00 0.12 0.42 -0.06 -0.45 25 26 27 A A A Frequencies -- 949.8970 980.5248 989.3768 Red. masses -- 1.5538 1.5751 1.5625 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4797 2.6672 47.8341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.01 -0.12 0.00 -0.07 -0.05 0.00 -0.05 2 6 -0.08 0.01 0.10 0.11 0.00 0.03 0.03 0.00 0.02 3 6 0.03 0.02 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 4 6 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 -0.01 0.01 5 6 0.01 -0.03 0.00 0.04 0.02 0.03 -0.12 -0.01 -0.06 6 6 0.02 -0.03 0.00 0.03 0.00 0.01 0.10 -0.01 0.05 7 1 -0.05 0.56 0.33 0.07 -0.21 -0.04 0.03 -0.05 0.00 8 1 0.23 -0.15 0.10 0.52 0.09 0.39 0.24 0.01 0.14 9 1 -0.19 -0.03 0.02 -0.31 0.12 -0.39 -0.16 0.01 -0.14 10 6 0.11 0.03 -0.10 -0.04 -0.01 0.02 -0.01 0.01 0.00 11 6 0.01 0.05 0.01 -0.02 -0.02 0.00 0.02 0.04 0.02 12 1 -0.16 0.02 -0.09 -0.31 0.15 -0.18 0.63 -0.27 0.35 13 1 -0.06 -0.03 -0.04 -0.05 0.00 -0.08 -0.39 0.01 -0.15 14 1 -0.10 -0.12 0.06 0.03 0.03 0.00 -0.11 -0.08 0.01 15 8 0.01 -0.02 -0.01 0.04 -0.04 -0.03 -0.04 0.04 0.02 16 16 0.00 0.00 0.01 -0.01 -0.01 0.02 0.00 0.01 -0.01 17 8 0.00 0.02 0.00 -0.01 0.05 -0.01 0.01 -0.05 0.00 18 1 -0.30 -0.45 0.08 0.11 0.11 0.01 0.07 0.02 0.03 19 1 0.15 -0.02 -0.13 -0.03 -0.02 0.11 0.07 0.02 -0.20 28 29 30 A A A Frequencies -- 1028.5604 1039.6128 1138.6224 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0357 102.9408 7.8813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.11 2 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.05 0.04 3 6 -0.04 0.02 -0.04 -0.01 0.00 -0.01 0.03 0.00 -0.04 4 6 0.02 -0.01 0.02 -0.04 0.02 -0.03 -0.01 0.02 0.01 5 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.12 -0.02 7 1 -0.45 0.20 -0.43 -0.15 0.07 -0.15 0.00 -0.02 -0.02 8 1 0.03 0.01 0.02 0.02 0.00 0.01 -0.11 0.05 0.10 9 1 -0.06 0.01 -0.06 -0.03 0.01 -0.03 0.27 0.59 -0.16 10 6 0.11 -0.05 0.11 0.04 -0.02 0.04 -0.01 0.01 0.02 11 6 -0.04 0.02 -0.04 0.11 -0.06 0.11 0.00 0.00 0.00 12 1 0.04 -0.01 0.02 -0.06 0.01 -0.02 0.33 0.47 -0.25 13 1 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.08 -0.12 -0.23 14 1 0.14 -0.08 0.14 -0.44 0.23 -0.43 0.02 0.03 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 18 1 -0.44 0.22 -0.43 -0.16 0.07 -0.15 0.06 0.09 -0.01 19 1 0.16 -0.08 0.14 -0.45 0.22 -0.42 0.00 0.00 -0.01 31 32 33 A A A Frequencies -- 1146.1856 1168.0620 1182.6691 Red. masses -- 1.4810 9.6159 1.0942 Frc consts -- 1.1463 7.7298 0.9017 IR Inten -- 31.9838 180.9367 7.8205 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 0.02 2 6 0.05 -0.04 -0.03 -0.01 0.05 0.04 0.01 0.02 0.00 3 6 -0.06 0.00 0.06 0.01 0.00 -0.02 -0.04 0.00 0.04 4 6 0.00 0.09 0.04 -0.01 -0.04 -0.03 0.00 -0.03 -0.01 5 6 0.02 -0.04 -0.08 0.09 0.00 0.03 0.02 0.00 -0.03 6 6 0.00 -0.02 0.03 -0.03 -0.02 0.00 0.01 -0.02 0.00 7 1 -0.01 0.08 0.05 -0.03 0.00 -0.03 -0.01 0.04 0.03 8 1 -0.14 0.44 0.20 -0.02 -0.03 0.00 -0.21 0.62 0.26 9 1 -0.07 -0.23 0.05 -0.02 0.24 -0.15 -0.09 -0.17 0.09 10 6 0.03 -0.03 -0.04 0.00 0.01 0.03 0.01 0.00 -0.01 11 6 0.02 -0.04 -0.04 -0.01 0.01 0.02 0.00 0.01 0.00 12 1 0.20 0.34 -0.24 -0.24 -0.10 -0.03 -0.07 -0.20 0.07 13 1 -0.28 0.01 0.47 0.31 -0.05 -0.52 0.28 -0.05 -0.56 14 1 0.15 0.16 -0.08 -0.09 -0.07 0.02 0.00 -0.01 0.00 15 8 0.00 -0.01 -0.01 0.12 -0.15 -0.13 -0.01 0.01 0.01 16 16 -0.01 0.03 0.00 -0.12 0.32 0.03 0.01 -0.01 0.00 17 8 0.01 -0.04 0.01 0.10 -0.49 0.07 0.00 0.02 0.00 18 1 -0.11 -0.18 0.02 0.00 0.10 -0.06 -0.03 -0.05 0.01 19 1 -0.07 0.02 0.07 0.01 -0.01 0.00 0.03 0.00 -0.03 34 35 36 A A A Frequencies -- 1243.9573 1305.8669 1328.8560 Red. masses -- 1.3948 1.3362 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6710 15.7645 19.1423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.02 0.04 0.02 0.02 0.01 -0.03 2 6 -0.03 0.01 0.02 0.05 0.05 -0.05 0.02 -0.03 -0.02 3 6 0.08 0.00 -0.08 -0.03 0.02 0.04 -0.06 -0.03 0.05 4 6 -0.01 -0.11 -0.06 -0.02 0.04 0.04 -0.02 -0.08 -0.02 5 6 -0.01 0.02 0.04 -0.02 -0.09 0.00 -0.01 0.01 0.04 6 6 0.00 0.02 0.01 -0.02 0.01 0.05 -0.01 0.04 0.01 7 1 0.01 -0.08 -0.06 0.06 -0.26 -0.19 -0.10 0.41 0.31 8 1 -0.02 0.04 0.02 0.13 -0.39 -0.15 0.02 0.01 -0.03 9 1 -0.30 -0.56 0.27 -0.05 -0.17 0.06 0.09 0.11 -0.08 10 6 -0.02 0.02 0.03 0.01 0.00 -0.01 0.00 -0.03 -0.02 11 6 -0.01 0.03 0.03 0.00 -0.01 0.00 -0.02 0.00 0.02 12 1 0.25 0.55 -0.21 0.07 0.14 -0.10 0.06 0.16 -0.04 13 1 0.02 0.02 -0.02 0.19 -0.01 -0.40 0.02 0.03 -0.02 14 1 -0.11 -0.11 0.05 0.24 0.30 -0.09 0.25 0.34 -0.09 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.08 0.13 -0.02 -0.24 -0.31 0.09 0.25 0.32 -0.11 19 1 0.07 -0.02 -0.08 0.19 -0.07 -0.23 0.32 -0.12 -0.40 37 38 39 A A A Frequencies -- 1344.5234 1371.1357 1433.9774 Red. masses -- 1.3759 2.4256 4.2648 Frc consts -- 1.4654 2.6868 5.1669 IR Inten -- 4.7665 26.3464 10.1638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.01 -0.02 0.00 0.04 -0.11 -0.02 0.18 2 6 0.05 0.03 -0.04 -0.04 0.04 0.04 0.11 0.25 -0.11 3 6 -0.05 -0.03 0.04 0.15 -0.03 -0.17 -0.09 0.00 0.09 4 6 0.03 0.06 0.00 -0.02 0.19 0.12 0.00 -0.12 -0.05 5 6 -0.02 -0.08 -0.01 0.01 -0.03 -0.06 0.12 0.23 -0.12 6 6 -0.02 0.00 0.05 0.01 -0.05 -0.02 0.04 -0.21 -0.04 7 1 -0.10 0.34 0.27 -0.07 0.15 0.14 -0.04 0.07 0.08 8 1 0.09 -0.26 -0.11 -0.03 0.00 0.04 0.05 -0.47 -0.03 9 1 -0.05 -0.13 0.04 -0.22 -0.33 0.18 -0.17 -0.31 0.20 10 6 -0.01 -0.05 -0.02 -0.04 -0.07 0.01 -0.01 -0.03 -0.01 11 6 0.04 0.01 -0.04 -0.05 -0.06 0.02 -0.02 0.00 0.02 12 1 0.08 0.13 -0.09 -0.17 -0.35 0.10 -0.09 -0.31 0.10 13 1 0.13 -0.02 -0.27 0.00 -0.04 -0.03 -0.19 -0.15 0.34 14 1 -0.23 -0.33 0.07 0.26 0.36 -0.07 0.00 0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.24 0.27 -0.11 0.31 0.36 -0.13 0.01 0.01 -0.01 19 1 -0.29 0.12 0.36 0.08 -0.07 -0.12 0.06 -0.04 -0.10 40 41 42 A A A Frequencies -- 1491.2265 1600.3761 1761.1599 Red. masses -- 9.7046 8.6316 9.9171 Frc consts -- 12.7150 13.0252 18.1230 IR Inten -- 233.3443 50.8397 3.2549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.41 0.25 -0.02 0.46 -0.01 0.00 -0.02 -0.01 2 6 0.00 -0.22 -0.10 -0.05 -0.43 0.05 -0.04 -0.05 0.03 3 6 -0.02 0.02 0.07 0.02 -0.01 -0.03 0.15 0.63 0.15 4 6 0.03 0.01 -0.01 0.01 -0.03 -0.02 0.17 0.01 -0.17 5 6 -0.21 -0.11 0.22 0.16 0.22 -0.26 0.01 -0.01 -0.01 6 6 0.26 -0.06 -0.51 -0.13 -0.21 0.28 -0.01 0.00 0.02 7 1 -0.01 0.07 0.01 0.05 0.00 -0.04 -0.19 -0.14 0.14 8 1 0.06 0.01 0.09 0.18 -0.20 -0.21 0.00 0.00 0.03 9 1 0.07 -0.28 0.12 0.13 -0.02 -0.12 0.06 0.12 -0.03 10 6 0.01 -0.01 -0.02 0.02 0.06 0.01 -0.13 -0.49 -0.11 11 6 0.02 0.02 -0.02 -0.04 -0.02 0.03 -0.12 -0.05 0.10 12 1 -0.09 -0.15 0.24 -0.01 -0.16 -0.07 0.04 0.02 -0.04 13 1 0.07 0.00 0.07 0.13 -0.15 -0.28 0.01 -0.01 0.00 14 1 0.00 -0.02 0.01 0.00 0.02 0.02 -0.06 0.02 0.07 15 8 0.09 -0.07 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 16 16 -0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.05 0.01 -0.03 0.00 0.03 0.11 -0.15 -0.19 19 1 -0.02 0.03 0.03 -0.01 -0.04 -0.03 -0.03 -0.08 -0.01 43 44 45 A A A Frequencies -- 1767.6352 2723.0426 2728.1404 Red. masses -- 9.8020 1.0945 1.0950 Frc consts -- 18.0447 4.7818 4.8015 IR Inten -- 3.6714 37.0313 40.8685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 3 6 -0.10 -0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.48 0.24 -0.38 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.03 -0.06 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.07 0.05 -0.05 0.05 0.04 -0.04 0.50 0.40 -0.33 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 -0.03 9 1 -0.04 -0.01 0.03 -0.01 0.01 0.01 -0.06 0.07 0.08 10 6 0.05 0.17 0.03 -0.01 0.00 0.01 -0.06 0.00 0.06 11 6 -0.39 -0.18 0.31 0.00 0.08 0.04 0.00 -0.01 0.00 12 1 0.07 0.09 -0.03 -0.04 0.08 0.13 0.00 0.00 0.00 13 1 0.01 -0.02 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 14 1 -0.11 0.17 0.20 0.30 -0.32 -0.48 -0.03 0.04 0.05 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 0.02 0.08 0.03 -0.04 -0.05 0.26 -0.40 -0.47 19 1 -0.09 -0.27 -0.03 -0.31 -0.65 -0.02 0.03 0.07 0.00 46 47 48 A A A Frequencies -- 2736.1219 2743.3512 2753.0323 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.1978 23.7595 127.2241 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.03 -0.04 0.02 0.01 -0.03 2 6 0.00 0.00 -0.01 -0.02 0.03 0.02 0.03 -0.03 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 7 1 -0.01 -0.01 0.01 0.05 0.04 -0.03 -0.07 -0.06 0.05 8 1 0.02 0.02 -0.02 -0.39 -0.37 0.61 -0.25 -0.25 0.40 9 1 -0.05 0.06 0.07 0.28 -0.30 -0.36 -0.41 0.45 0.53 10 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.26 0.49 0.80 -0.03 0.05 0.09 0.01 -0.02 -0.03 13 1 -0.01 -0.14 0.00 0.01 0.10 0.00 0.01 0.23 -0.01 14 1 -0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 0.02 0.02 -0.04 -0.04 0.00 0.00 0.00 19 1 0.06 0.12 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 2771.0399 2779.5124 2788.2654 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3773 220.5294 122.7433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.02 0.02 -0.01 0.22 0.16 -0.16 0.43 0.30 -0.30 8 1 0.10 0.10 -0.16 0.01 0.01 -0.01 -0.02 -0.02 0.04 9 1 0.05 -0.06 -0.07 0.00 0.00 0.00 -0.03 0.04 0.05 10 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.01 -0.05 -0.01 11 6 -0.01 0.00 0.01 0.04 0.02 -0.04 -0.02 -0.01 0.02 12 1 -0.04 0.07 0.11 -0.01 0.02 0.04 0.01 -0.02 -0.03 13 1 0.05 0.94 -0.03 0.01 0.13 0.00 0.00 -0.08 0.00 14 1 0.05 -0.07 -0.09 -0.28 0.35 0.47 0.14 -0.18 -0.24 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 0.01 -0.15 0.18 0.24 -0.28 0.35 0.47 19 1 0.04 0.11 0.01 -0.23 -0.54 -0.04 0.12 0.28 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.096151638.230641927.23389 X 0.99027 0.11579 -0.07724 Y -0.11428 0.99316 0.02377 Z 0.07947 -0.01471 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04494 Rotational constants (GHZ): 1.29549 1.10164 0.93644 1 imaginary frequencies ignored. Zero-point vibrational energy 344635.7 (Joules/Mol) 82.36990 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.44 211.04 260.76 319.64 (Kelvin) 363.75 426.69 471.73 481.97 577.61 615.01 655.09 706.40 791.46 858.68 868.63 1037.29 1121.25 1184.98 1209.64 1231.77 1319.08 1362.74 1366.69 1410.75 1423.49 1479.87 1495.77 1638.22 1649.10 1680.58 1701.59 1789.77 1878.85 1911.93 1934.47 1972.76 2063.17 2145.54 2302.58 2533.91 2543.23 3917.85 3925.18 3936.66 3947.07 3960.99 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151998 Sum of electronic and thermal Free Energies= 0.105054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.672 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115997D-43 -43.935555 -101.165353 Total V=0 0.276651D+17 16.441932 37.858948 Vib (Bot) 0.180484D-57 -57.743561 -132.959462 Vib (Bot) 1 0.387080D+01 0.587801 1.353462 Vib (Bot) 2 0.210353D+01 0.322948 0.743616 Vib (Bot) 3 0.138372D+01 0.141047 0.324772 Vib (Bot) 4 0.110776D+01 0.044445 0.102338 Vib (Bot) 5 0.889537D+00 -0.050836 -0.117055 Vib (Bot) 6 0.770956D+00 -0.112971 -0.260124 Vib (Bot) 7 0.642501D+00 -0.192126 -0.442387 Vib (Bot) 8 0.570622D+00 -0.243652 -0.561029 Vib (Bot) 9 0.556047D+00 -0.254888 -0.586902 Vib (Bot) 10 0.443493D+00 -0.353113 -0.813074 Vib (Bot) 11 0.408426D+00 -0.388887 -0.895446 Vib (Bot) 12 0.375007D+00 -0.425961 -0.980811 Vib (Bot) 13 0.337424D+00 -0.471824 -1.086415 Vib (Bot) 14 0.285258D+00 -0.544762 -1.254361 Vib (Bot) 15 0.251013D+00 -0.600304 -1.382252 Vib (Bot) 16 0.246379D+00 -0.608397 -1.400885 Vib (V=0) 0.430454D+03 2.633926 6.064839 Vib (V=0) 1 0.440296D+01 0.643745 1.482278 Vib (V=0) 2 0.266213D+01 0.425230 0.979128 Vib (V=0) 3 0.197128D+01 0.294749 0.678684 Vib (V=0) 4 0.171537D+01 0.234358 0.539629 Vib (V=0) 5 0.152043D+01 0.181966 0.418993 Vib (V=0) 6 0.141890D+01 0.151951 0.349880 Vib (V=0) 7 0.131413D+01 0.118638 0.273175 Vib (V=0) 8 0.125869D+01 0.099918 0.230071 Vib (V=0) 9 0.124779D+01 0.096141 0.221373 Vib (V=0) 10 0.116835D+01 0.067571 0.155589 Vib (V=0) 11 0.114561D+01 0.059037 0.135937 Vib (V=0) 12 0.112500D+01 0.051154 0.117787 Vib (V=0) 13 0.110320D+01 0.042656 0.098219 Vib (V=0) 14 0.107565D+01 0.031671 0.072924 Vib (V=0) 15 0.105947D+01 0.025089 0.057769 Vib (V=0) 16 0.105741D+01 0.024242 0.055820 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750744D+06 5.875492 13.528820 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002263 0.000005050 0.000001925 2 6 0.000002268 -0.000001021 0.000002237 3 6 -0.000001307 -0.000000284 -0.000000842 4 6 -0.000001719 -0.000000706 0.000000528 5 6 0.000004990 -0.000003016 0.000005221 6 6 0.000002831 0.000000477 -0.000006334 7 1 0.000000093 -0.000000013 0.000000086 8 1 -0.000000499 -0.000000156 -0.000000289 9 1 -0.000000223 0.000000026 -0.000000392 10 6 0.000000170 0.000000080 0.000000320 11 6 0.000000175 -0.000000087 -0.000000287 12 1 -0.000001948 0.000001030 -0.000000535 13 1 -0.000000512 -0.000000057 -0.000000169 14 1 -0.000000018 0.000000003 -0.000000034 15 8 -0.000004871 0.000002354 0.000001525 16 16 0.000001834 -0.000002256 -0.000004151 17 8 0.000000900 -0.000001431 0.000001165 18 1 0.000000027 0.000000019 -0.000000007 19 1 0.000000074 -0.000000013 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006334 RMS 0.000002005 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005422 RMS 0.000001180 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07495 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05446 0.07219 0.07904 0.08495 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13987 0.14735 0.15125 0.16088 Eigenvalues --- 0.18492 0.22372 0.25906 0.26451 0.26828 Eigenvalues --- 0.26897 0.27044 0.27599 0.27924 0.28068 Eigenvalues --- 0.28526 0.36633 0.37091 0.39171 0.44803 Eigenvalues --- 0.50192 0.53859 0.62495 0.75610 0.76644 Eigenvalues --- 0.81656 Eigenvectors required to have negative eigenvalues: R12 R18 D9 D1 R2 1 -0.76463 0.23249 0.18915 -0.18349 -0.16936 D3 R10 R1 D31 D10 1 -0.16462 0.16224 0.15557 0.15019 0.14114 Angle between quadratic step and forces= 90.47 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62152 0.00000 0.00000 0.00001 0.00001 2.62153 R2 2.66454 0.00000 0.00000 0.00000 0.00000 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R5 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R6 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R7 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R8 2.81132 0.00000 0.00000 0.00000 0.00000 2.81132 R9 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R10 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R11 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R12 3.62432 0.00000 0.00000 -0.00007 -0.00007 3.62425 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.78078 -0.00001 0.00000 0.00001 0.00001 2.78079 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 A1 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A2 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A3 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A4 2.08799 0.00000 0.00000 -0.00001 -0.00001 2.08798 A5 2.10212 0.00000 0.00000 0.00000 0.00000 2.10212 A6 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A7 2.01144 0.00000 0.00000 0.00000 0.00000 2.01144 A8 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A9 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A10 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A11 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A12 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A13 2.08647 0.00000 0.00000 0.00000 0.00000 2.08647 A14 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A15 1.63234 0.00000 0.00000 0.00002 0.00002 1.63235 A16 2.11134 0.00000 0.00000 0.00001 0.00001 2.11134 A17 1.67340 0.00000 0.00000 0.00000 0.00000 1.67340 A18 1.66844 0.00000 0.00000 -0.00003 -0.00003 1.66841 A19 2.05873 0.00000 0.00000 0.00000 0.00000 2.05872 A20 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A21 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A29 2.28108 0.00000 0.00000 0.00000 0.00000 2.28108 D1 -0.49153 0.00000 0.00000 -0.00002 -0.00002 -0.49156 D2 3.04095 0.00000 0.00000 0.00000 0.00000 3.04095 D3 2.77946 0.00000 0.00000 -0.00001 -0.00001 2.77944 D4 0.02876 0.00000 0.00000 0.00001 0.00001 0.02877 D5 -0.02232 0.00000 0.00000 -0.00001 -0.00001 -0.02233 D6 -3.00285 0.00000 0.00000 0.00001 0.00001 -3.00284 D7 2.99133 0.00000 0.00000 -0.00002 -0.00002 2.99131 D8 0.01081 0.00000 0.00000 0.00000 0.00000 0.01080 D9 0.47621 0.00000 0.00000 0.00004 0.00004 0.47625 D10 -2.64968 0.00000 0.00000 0.00005 0.00005 -2.64963 D11 -3.04037 0.00000 0.00000 0.00002 0.00002 -3.04035 D12 0.11692 0.00000 0.00000 0.00003 0.00003 0.11695 D13 0.01297 0.00000 0.00000 -0.00003 -0.00003 0.01294 D14 -3.11599 0.00000 0.00000 -0.00003 -0.00003 -3.11602 D15 3.13852 0.00000 0.00000 -0.00004 -0.00004 3.13848 D16 0.00956 0.00000 0.00000 -0.00004 -0.00004 0.00952 D17 3.13209 0.00000 0.00000 -0.00001 -0.00001 3.13208 D18 -0.01984 0.00000 0.00000 -0.00001 -0.00001 -0.01985 D19 0.00749 0.00000 0.00000 0.00001 0.00001 0.00750 D20 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D21 -0.51195 0.00000 0.00000 0.00000 0.00000 -0.51195 D22 2.92512 0.00000 0.00000 -0.00002 -0.00002 2.92510 D23 1.21233 0.00000 0.00000 0.00000 0.00000 1.21234 D24 2.61748 0.00000 0.00000 0.00000 0.00000 2.61748 D25 -0.22864 0.00000 0.00000 -0.00002 -0.00002 -0.22865 D26 -1.94142 0.00000 0.00000 0.00001 0.00001 -1.94142 D27 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D28 0.00612 0.00000 0.00000 0.00000 0.00000 0.00612 D29 0.02153 0.00000 0.00000 0.00000 0.00000 0.02153 D30 -3.12217 0.00000 0.00000 0.00000 0.00000 -3.12218 D31 0.53179 0.00000 0.00000 0.00002 0.00002 0.53181 D32 -2.77178 0.00000 0.00000 0.00001 0.00001 -2.77177 D33 -2.91661 0.00000 0.00000 0.00004 0.00004 -2.91657 D34 0.06301 0.00000 0.00000 0.00002 0.00002 0.06303 D35 -1.16880 0.00000 0.00000 0.00000 0.00000 -1.16880 D36 1.81081 0.00000 0.00000 -0.00001 -0.00001 1.81080 D37 -0.97752 0.00000 0.00000 0.00001 0.00001 -0.97750 D38 1.12036 0.00000 0.00000 0.00001 0.00001 1.12037 D39 -3.03357 0.00000 0.00000 0.00001 0.00001 -3.03355 D40 1.84500 0.00000 0.00000 -0.00005 -0.00005 1.84495 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000080 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy= 7.165624D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.487 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R9 R(4,11) 1.34 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R12 R(5,15) 1.9179 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0844 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0796 -DE/DX = 0.0 ! ! R15 R(10,18) 1.08 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0806 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0816 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4715 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.708 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.5005 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3793 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6329 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.4428 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.2526 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2469 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.402 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3445 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.1686 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.1196 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7078 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.5461 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2153 -DE/DX = 0.0 ! ! A15 A(4,5,15) 93.526 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.9707 -DE/DX = 0.0 ! ! A17 A(6,5,15) 95.8786 -DE/DX = 0.0 ! ! A18 A(12,5,15) 95.5943 -DE/DX = 0.0 ! ! A19 A(1,6,5) 117.9563 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.4216 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.961 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.6917 -DE/DX = 0.0 ! ! A23 A(3,10,18) 123.2969 -DE/DX = 0.0 ! ! A24 A(7,10,18) 113.0091 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.5075 -DE/DX = 0.0 ! ! A26 A(4,11,19) 123.4154 -DE/DX = 0.0 ! ! A27 A(14,11,19) 113.0771 -DE/DX = 0.0 ! ! A28 A(5,15,16) 120.0822 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.6964 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -28.1629 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 174.2337 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 159.2511 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 1.6476 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.279 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -172.0505 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 171.3906 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.6191 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 27.2849 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -151.8156 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -174.2006 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.699 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.7429 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.5332 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.8239 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.5478 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 179.4555 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -1.137 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 0.4294 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 179.837 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -29.3323 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 167.5972 -DE/DX = 0.0 ! ! D23 D(3,4,5,15) 69.4616 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) 149.9706 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) -13.0999 -DE/DX = 0.0 ! ! D26 D(11,4,5,15) -111.2354 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -179.5283 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 0.3506 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 1.2337 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -178.8874 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 30.4694 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -158.8113 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -167.1093 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 3.61 -DE/DX = 0.0 ! ! D35 D(15,5,6,1) -66.9673 -DE/DX = 0.0 ! ! D36 D(15,5,6,13) 103.752 -DE/DX = 0.0 ! ! D37 D(4,5,15,16) -56.0076 -DE/DX = 0.0 ! ! D38 D(6,5,15,16) 64.192 -DE/DX = 0.0 ! ! D39 D(12,5,15,16) -173.8105 -DE/DX = 0.0 ! ! D40 D(5,15,16,17) 105.7107 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RPM6|ZDO|C8H8O2S1|AMS1015|09-Feb-2 018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq|| Title Card Required||0,1|C,-0.1073964624,-1.3212241814,1.5666742615|C, -0.2701060395,0.0520404303,1.4565484588|C,0.7134388122,0.8458468967,0. 6876759601|C,1.4136996835,0.1090229532,-0.3975967296|C,1.0085066666,-1 .3131372494,-0.5603684927|C,0.5586076469,-2.0300669088,0.5458336564|H, 1.6686920396,2.743702944,0.448678189|H,-0.5924050558,-1.8731531916,2.3 723804995|H,-0.8632524245,0.5987317654,2.1902863246|C,0.9538428888,2.1 329031855,0.9792007834|C,2.3568992698,0.6460390071,-1.18343601|H,1.338 9906587,-1.8259622591,-1.4657029792|H,0.5807816096,-3.1142438073,0.554 6676905|H,2.8544085424,0.1032901316,-1.9744186711|O,-0.7335443681,-0.8 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 14:30:15 2018.