Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11592. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E 3 Exo Ring Product Minimum PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 -2.24233 0.3576 0. C -0.79655 0.3576 0. C -0.09786 1.54804 0. C -0.82436 2.75053 0.00013 C -2.21432 2.75053 0.00025 C -2.94087 1.54806 0.00025 C -2.66934 -1.03612 -0.00023 C -0.36958 -1.03596 -0.00014 H 1.00092 1.56458 -0.00015 H -0.27839 3.70577 0.00015 H -2.76033 3.70574 0.00049 H -4.03963 1.56477 0.00045 H -3.71205 -1.2762 -0.00021 H 0.67315 -1.27602 0.00003 S -2.36472 1.2448 -1.61178 O -2.92218 2.81901 -1.61178 O -0.69472 1.2448 -1.61178 H -1.94006 -1.8191 -0.00042 H -1.09884 -1.81895 -0.00042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.3803 estimate D2E/DX2 ! ! R3 R(1,7) 1.4577 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,8) 1.4575 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,9) 1.0989 estimate D2E/DX2 ! ! R8 R(3,17) 1.7453 estimate D2E/DX2 ! ! R9 R(4,5) 1.39 estimate D2E/DX2 ! ! R10 R(4,10) 1.1003 estimate D2E/DX2 ! ! R11 R(5,6) 1.4049 estimate D2E/DX2 ! ! R12 R(5,11) 1.1002 estimate D2E/DX2 ! ! R13 R(6,12) 1.0989 estimate D2E/DX2 ! ! R14 R(6,15) 1.7386 estimate D2E/DX2 ! ! R15 R(7,13) 1.07 estimate D2E/DX2 ! ! R16 R(7,18) 1.07 estimate D2E/DX2 ! ! R17 R(8,14) 1.07 estimate D2E/DX2 ! ! R18 R(8,19) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.67 estimate D2E/DX2 ! ! R20 R(15,17) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,7) 132.5625 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.0347 estimate D2E/DX2 ! ! A6 A(3,2,8) 132.5559 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.2714 estimate D2E/DX2 ! ! A9 A(2,3,17) 71.1585 estimate D2E/DX2 ! ! A10 A(4,3,9) 120.2766 estimate D2E/DX2 ! ! A11 A(4,3,17) 88.3931 estimate D2E/DX2 ! ! A12 A(9,3,17) 110.1473 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A14 A(3,4,10) 119.1113 estimate D2E/DX2 ! ! A15 A(5,4,10) 119.7501 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A17 A(4,5,11) 119.7526 estimate D2E/DX2 ! ! A18 A(6,5,11) 119.1063 estimate D2E/DX2 ! ! A19 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A20 A(1,6,12) 121.2745 estimate D2E/DX2 ! ! A21 A(1,6,15) 71.4378 estimate D2E/DX2 ! ! A22 A(5,6,12) 120.2702 estimate D2E/DX2 ! ! A23 A(5,6,15) 88.7345 estimate D2E/DX2 ! ! A24 A(12,6,15) 109.5227 estimate D2E/DX2 ! ! A25 A(1,7,13) 120.0 estimate D2E/DX2 ! ! A26 A(1,7,18) 120.0 estimate D2E/DX2 ! ! A27 A(13,7,18) 120.0 estimate D2E/DX2 ! ! A28 A(2,8,14) 120.0 estimate D2E/DX2 ! ! A29 A(2,8,19) 120.0 estimate D2E/DX2 ! ! A30 A(14,8,19) 120.0 estimate D2E/DX2 ! ! A31 A(6,15,16) 74.0348 estimate D2E/DX2 ! ! A32 A(6,15,17) 109.3536 estimate D2E/DX2 ! ! A33 A(16,15,17) 109.5 estimate D2E/DX2 ! ! A34 A(3,17,15) 109.9977 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9938 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0036 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9879 estimate D2E/DX2 ! ! D7 D(2,1,6,15) 77.9785 estimate D2E/DX2 ! ! D8 D(7,1,6,5) -179.9914 estimate D2E/DX2 ! ! D9 D(7,1,6,12) 0.0086 estimate D2E/DX2 ! ! D10 D(7,1,6,15) -102.025 estimate D2E/DX2 ! ! D11 D(2,1,7,13) 179.9965 estimate D2E/DX2 ! ! D12 D(2,1,7,18) -0.0035 estimate D2E/DX2 ! ! D13 D(6,1,7,13) -0.0004 estimate D2E/DX2 ! ! D14 D(6,1,7,18) 179.9996 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.991 estimate D2E/DX2 ! ! D17 D(1,2,3,17) -77.3669 estimate D2E/DX2 ! ! D18 D(8,2,3,4) 179.9984 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 0.0013 estimate D2E/DX2 ! ! D20 D(8,2,3,17) 102.6255 estimate D2E/DX2 ! ! D21 D(1,2,8,14) -179.9881 estimate D2E/DX2 ! ! D22 D(1,2,8,19) 0.0119 estimate D2E/DX2 ! ! D23 D(3,2,8,14) 0.0188 estimate D2E/DX2 ! ! D24 D(3,2,8,19) -179.9812 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 179.9989 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9967 estimate D2E/DX2 ! ! D28 D(9,3,4,10) -0.004 estimate D2E/DX2 ! ! D29 D(17,3,4,5) 67.5009 estimate D2E/DX2 ! ! D30 D(17,3,4,10) -112.4998 estimate D2E/DX2 ! ! D31 D(2,3,17,15) 63.5789 estimate D2E/DX2 ! ! D32 D(4,3,17,15) -57.2961 estimate D2E/DX2 ! ! D33 D(9,3,17,15) -179.0961 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D35 D(3,4,5,11) 179.9918 estimate D2E/DX2 ! ! D36 D(10,4,5,6) -179.9987 estimate D2E/DX2 ! ! D37 D(10,4,5,11) -0.0076 estimate D2E/DX2 ! ! D38 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D39 D(4,5,6,12) 179.9934 estimate D2E/DX2 ! ! D40 D(4,5,6,15) -68.0355 estimate D2E/DX2 ! ! D41 D(11,5,6,1) -179.9977 estimate D2E/DX2 ! ! D42 D(11,5,6,12) 0.0022 estimate D2E/DX2 ! ! D43 D(11,5,6,15) 111.9733 estimate D2E/DX2 ! ! D44 D(1,6,15,16) -168.9078 estimate D2E/DX2 ! ! D45 D(1,6,15,17) -63.3919 estimate D2E/DX2 ! ! D46 D(5,6,15,16) -48.2333 estimate D2E/DX2 ! ! D47 D(5,6,15,17) 57.2826 estimate D2E/DX2 ! ! D48 D(12,6,15,16) 73.5781 estimate D2E/DX2 ! ! D49 D(12,6,15,17) 179.094 estimate D2E/DX2 ! ! D50 D(6,15,17,3) -0.0009 estimate D2E/DX2 ! ! D51 D(16,15,17,3) 79.3447 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.242332 0.357603 0.000000 2 6 0 -0.796553 0.357603 0.000000 3 6 0 -0.097865 1.548043 0.000000 4 6 0 -0.824360 2.750531 0.000130 5 6 0 -2.214323 2.750530 0.000247 6 6 0 -2.940873 1.548065 0.000252 7 6 0 -2.669336 -1.036116 -0.000230 8 6 0 -0.369576 -1.035956 -0.000143 9 1 0 1.000922 1.564576 -0.000147 10 1 0 -0.278393 3.705773 0.000150 11 1 0 -2.760328 3.705739 0.000485 12 1 0 -4.039635 1.564767 0.000454 13 1 0 -3.712054 -1.276197 -0.000213 14 1 0 0.673146 -1.276022 0.000025 15 16 0 -2.364722 1.244798 -1.611777 16 8 0 -2.922180 2.819009 -1.611777 17 8 0 -0.694722 1.244798 -1.611777 18 1 0 -1.940060 -1.819096 -0.000416 19 1 0 -1.098840 -1.818947 -0.000416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.452730 1.380331 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.380275 2.452613 2.843008 2.434246 1.404919 7 C 1.457664 2.334474 3.645592 4.212200 3.813886 8 C 2.334357 1.457503 2.598245 3.813701 4.211955 9 H 3.460561 2.165110 1.098911 2.176728 3.426994 10 H 3.881662 3.388028 2.165269 1.100258 2.158776 11 H 3.387969 3.881550 3.427005 2.158795 1.100248 12 H 2.165073 3.460466 3.941806 3.426956 2.176648 13 H 2.197586 3.342073 4.586796 4.955130 4.296246 14 H 3.341967 2.197440 2.927422 4.296004 4.954856 15 S 1.843887 2.417456 2.797932 2.690388 2.210988 16 O 3.019692 3.629688 3.491408 2.646465 1.761922 17 O 2.404170 1.842636 1.745285 2.209588 2.678625 18 H 2.197586 2.458786 3.838139 4.703858 4.577849 19 H 2.458646 2.197440 3.512630 4.577714 4.703660 6 7 8 9 10 6 C 0.000000 7 C 2.598408 0.000000 8 C 3.645371 2.299760 0.000000 9 H 3.941830 4.498266 2.939563 0.000000 10 H 3.427025 5.310567 4.742606 2.494268 0.000000 11 H 2.165214 4.742728 5.310308 4.328000 2.481935 12 H 1.098889 2.939781 4.498121 5.040557 4.327915 13 H 2.927657 1.070000 3.351101 5.502921 6.050624 14 H 4.586567 3.351080 1.070000 2.859447 5.071854 15 S 1.738550 2.809349 3.432173 3.745286 3.606588 16 O 2.052872 4.186049 4.896316 4.422859 3.220911 17 O 2.781331 3.420344 2.811569 2.361105 2.971201 18 H 3.512748 1.070000 1.754916 4.483148 5.769343 19 H 3.837949 1.754788 1.070000 3.982113 5.585307 11 12 13 14 15 11 H 0.000000 12 H 2.494070 0.000000 13 H 5.072028 2.859788 0.000000 14 H 6.050346 5.502761 4.385200 0.000000 15 S 2.968522 2.346700 3.281441 4.263928 0.000000 16 O 1.847125 2.328329 4.471214 5.682742 1.670000 17 O 3.594766 3.726944 4.249335 3.289909 1.670000 18 H 5.585395 3.982303 1.853294 2.669040 3.487731 19 H 5.769115 4.483056 2.668982 1.853294 3.685847 16 17 18 19 16 O 0.000000 17 O 2.727583 0.000000 18 H 5.007301 3.678967 0.000000 19 H 5.237527 3.485158 0.841221 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 -0.689797 -0.666551 -0.548367 2 6 0 -1.154897 0.661141 -0.214908 3 6 0 -0.289134 1.735441 -0.255463 4 6 0 1.046111 1.505363 -0.626891 5 6 0 1.493227 0.228947 -0.947588 6 6 0 0.625409 -0.875309 -0.911427 7 6 0 -1.829123 -1.565278 -0.410487 8 6 0 -2.568820 0.546715 0.119825 9 1 0 -0.627428 2.750467 -0.004696 10 1 0 1.745541 2.353934 -0.662838 11 1 0 2.543857 0.074758 -1.235593 12 1 0 0.994128 -1.878225 -1.167872 13 1 0 -1.713621 -2.610087 -0.610321 14 1 0 -3.124217 1.417041 0.400835 15 16 0 0.548210 -0.709175 0.817444 16 8 0 2.169633 -0.648935 0.422145 17 8 0 0.010979 0.824423 1.202618 18 1 0 -2.780949 -1.180180 -0.109444 19 1 0 -3.051429 -0.407614 0.084553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9355757 1.2755046 1.0311139 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.303526733053 -1.259598159645 -1.036262804638 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 -2.182439664244 1.249374487992 -0.406117779604 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 -0.546383528011 3.279507728056 -0.482754564369 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 1.976862663186 2.844723762045 -1.184652553508 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 2.821789458583 0.432646933224 -1.790681618109 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 1.181852055306 -1.654095209094 -1.722347358118 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 C7 Shell 7 SP 6 bf 25 - 28 -3.456541298339 -2.957945990168 -0.775708781153 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 C8 Shell 8 SP 6 bf 29 - 32 -4.854365766013 1.033141918464 0.226436431304 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 H9 Shell 9 S 6 bf 33 - 33 -1.185667096922 5.197630221577 -0.008873990020 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 H10 Shell 10 S 6 bf 34 - 34 3.298594296923 4.448290153491 -1.252582364755 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 H11 Shell 11 S 6 bf 35 - 35 4.807193144203 0.141271378710 -2.334933286549 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 H12 Shell 12 S 6 bf 36 - 36 1.878629471672 -3.549330788474 -2.206957972448 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 -3.238273692991 -4.932348834031 -1.153339348941 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 -5.903913773248 2.677819775170 0.757469291842 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 S15 Shell 15 SPD 6 bf 39 - 47 1.035967679536 -1.340147235704 1.544745993874 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 O16 Shell 16 SP 6 bf 48 - 51 4.100011352686 -1.226310111167 0.797738445393 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 O17 Shell 17 SP 6 bf 52 - 55 0.020747099427 1.557933537052 2.272618090374 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 -5.255231511518 -2.230217166691 -0.206818262884 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 -5.766364452093 -0.770279200815 0.159781914800 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 368.8425403709 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) = 0.410331114270 A.U. after 25 cycles NFock= 24 Conv=0.81D-08 -V/T= 1.0118 ********************************************************************** 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 -- -1.31511 -1.11801 -1.07092 -1.00306 -0.97093 Alpha occ. eigenvalues -- -0.91690 -0.86326 -0.81141 -0.79519 -0.71945 Alpha occ. eigenvalues -- -0.67941 -0.63688 -0.61816 -0.60290 -0.58709 Alpha occ. eigenvalues -- -0.56560 -0.55010 -0.51915 -0.50600 -0.49039 Alpha occ. eigenvalues -- -0.47186 -0.45538 -0.42792 -0.41729 -0.40114 Alpha occ. eigenvalues -- -0.37848 -0.34932 -0.32223 -0.30628 Alpha virt. eigenvalues -- -0.05709 -0.02713 -0.01972 0.01306 0.02542 Alpha virt. eigenvalues -- 0.04828 0.07779 0.10314 0.11264 0.13227 Alpha virt. eigenvalues -- 0.13939 0.15047 0.15657 0.16111 0.16405 Alpha virt. eigenvalues -- 0.16606 0.17072 0.17472 0.17915 0.18420 Alpha virt. eigenvalues -- 0.18836 0.19599 0.19659 0.20432 0.21338 Alpha virt. eigenvalues -- 0.23653 0.23817 0.26527 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.31511 -1.11801 -1.07092 -1.00306 -0.97093 1 1 C 1S 0.35782 0.26596 -0.23475 -0.02063 -0.26206 2 1PX 0.13767 -0.20328 0.03000 0.01022 -0.19592 3 1PY 0.05386 0.06304 0.14714 -0.03276 0.03837 4 1PZ 0.06528 0.05604 -0.00285 0.07839 0.02693 5 2 C 1S 0.23409 0.39594 0.16092 -0.11704 0.07275 6 1PX 0.10968 -0.04622 0.17201 0.01013 -0.14399 7 1PY -0.06454 -0.06758 0.19951 -0.06710 0.05504 8 1PZ 0.00681 0.01994 0.03397 0.07875 0.04283 9 3 C 1S 0.16731 0.17387 0.45168 -0.24569 0.03639 10 1PX 0.02127 -0.07652 0.04376 -0.04111 -0.01520 11 1PY -0.10742 -0.07383 -0.08943 -0.00552 0.01131 12 1PZ 0.00709 0.02209 0.03291 0.08695 0.02097 13 4 C 1S 0.16024 -0.02807 0.29671 -0.31128 0.05505 14 1PX -0.04612 -0.07055 -0.12764 0.02969 0.03585 15 1PY -0.09909 0.05643 -0.00671 0.05620 -0.01636 16 1PZ 0.02272 0.01588 0.04804 0.03844 0.01790 17 5 C 1S 0.27138 -0.22073 0.05996 -0.31682 0.09299 18 1PX -0.10810 -0.00208 -0.02842 0.03580 0.10383 19 1PY -0.06213 0.07620 0.13166 -0.05102 0.01052 20 1PZ 0.08236 -0.04943 0.01130 0.01533 0.08155 21 6 C 1S 0.39666 -0.17342 -0.19274 -0.13277 -0.24292 22 1PX -0.03995 -0.14084 0.05000 -0.06525 0.20194 23 1PY 0.09943 -0.03011 0.07551 -0.08113 0.02372 24 1PZ 0.15241 -0.04319 -0.05524 0.07023 0.00101 25 7 C 1S 0.09180 0.32080 -0.29335 -0.03123 0.10795 26 1PX 0.05487 -0.00703 -0.03117 0.02168 -0.15001 27 1PY 0.04586 0.11384 -0.05202 -0.01190 0.02322 28 1PZ 0.00960 0.02342 -0.00686 0.01159 0.03082 29 8 C 1S 0.05520 0.31664 -0.10718 -0.08149 0.29352 30 1PX 0.04425 0.09257 0.03448 -0.01534 -0.00342 31 1PY -0.01783 -0.07429 0.08723 -0.00256 -0.04670 32 1PZ -0.00641 -0.03084 0.01370 0.02026 -0.00871 33 9 H 1S 0.03205 0.06026 0.15726 -0.09599 0.02891 34 10 H 1S 0.02990 -0.01258 0.09315 -0.11090 0.03072 35 11 H 1S 0.06912 -0.09395 0.00535 -0.12488 0.08132 36 12 H 1S 0.11018 -0.07548 -0.10038 -0.04668 -0.07859 37 13 H 1S 0.02831 0.09456 -0.11352 -0.01005 0.02684 38 14 H 1S 0.01167 0.09599 -0.02108 -0.03376 0.11832 39 15 S 1S 0.45447 -0.15185 -0.09358 0.32763 0.07952 40 1PX -0.00993 -0.19252 -0.03362 -0.06721 0.25391 41 1PY 0.10693 0.01570 0.14531 0.17816 0.06467 42 1PZ -0.22459 0.06987 0.09787 0.08851 0.07770 43 1D 0 0.01881 -0.00957 -0.02062 -0.02757 -0.04151 44 1D+1 0.00476 0.02348 -0.00510 -0.00083 -0.03628 45 1D-1 0.00207 -0.00301 -0.00974 0.02613 -0.00399 46 1D+2 0.00720 -0.01056 -0.02340 -0.01851 0.02512 47 1D-2 -0.00922 -0.00746 -0.01239 -0.02756 -0.00023 48 16 O 1S 0.14943 -0.28046 -0.10686 0.01226 0.61402 49 1PX -0.13841 0.13318 0.05192 -0.04122 -0.13714 50 1PY 0.02457 -0.01778 0.02768 -0.01407 0.03676 51 1PZ -0.03868 0.03856 0.01067 0.07994 0.00706 52 17 O 1S 0.17864 0.10445 0.37471 0.63022 0.09210 53 1PX 0.01751 -0.07006 -0.01371 0.05585 0.03209 54 1PY -0.08972 0.00935 0.02503 -0.20468 -0.00091 55 1PZ -0.11825 -0.05871 -0.14333 -0.00545 0.00216 56 18 H 1S 0.04057 0.23220 -0.16891 -0.03901 0.18929 57 19 H 1S 0.03637 0.22427 -0.14044 -0.04567 0.21365 6 7 8 9 10 O O O O O Eigenvalues -- -0.91690 -0.86326 -0.81141 -0.79519 -0.71945 1 1 C 1S -0.06622 0.11314 -0.12262 0.26348 0.21190 2 1PX -0.07196 -0.07184 0.09825 -0.16563 0.14085 3 1PY -0.08841 -0.22367 -0.20708 0.07401 -0.04356 4 1PZ -0.02081 0.00156 -0.12529 -0.05946 -0.12519 5 2 C 1S -0.27445 -0.26385 -0.10668 0.16866 -0.11005 6 1PX -0.04889 0.15756 0.00475 0.12940 -0.14726 7 1PY -0.10507 0.01134 0.24488 -0.12933 -0.14709 8 1PZ 0.01683 -0.04603 0.05951 -0.05212 -0.00863 9 3 C 1S -0.22546 0.22474 0.21485 -0.11736 -0.08577 10 1PX 0.18311 0.20818 -0.10026 -0.08661 0.22255 11 1PY 0.02283 0.10837 0.08490 -0.14644 0.10109 12 1PZ -0.01019 -0.03808 0.11691 0.04168 -0.00960 13 4 C 1S 0.27770 0.26813 -0.21081 -0.12074 0.24689 14 1PX 0.14971 -0.11155 -0.11789 0.07040 0.03648 15 1PY -0.13269 0.14261 0.07397 -0.10619 0.14879 16 1PZ -0.05659 0.05905 0.05391 -0.03183 0.00557 17 5 C 1S 0.40650 -0.21552 -0.01239 0.13860 -0.13804 18 1PX 0.01429 -0.01465 -0.00301 0.09925 -0.04430 19 1PY 0.12302 0.15175 -0.27244 -0.03067 0.12252 20 1PZ -0.03112 0.05786 -0.06155 -0.02570 0.00177 21 6 C 1S 0.01472 -0.13788 0.35414 -0.04261 0.14416 22 1PX 0.10217 -0.15276 0.11839 -0.03597 -0.26268 23 1PY 0.10671 -0.10777 -0.14922 0.07619 -0.11690 24 1PZ -0.08789 0.06232 -0.10879 -0.13472 -0.05894 25 7 C 1S 0.22254 0.38506 0.16994 0.12115 -0.26582 26 1PX -0.07025 0.06685 -0.05652 0.15552 0.11000 27 1PY -0.01177 -0.07161 -0.11567 0.03775 0.16038 28 1PZ 0.01251 -0.02022 -0.02064 -0.06388 -0.02880 29 8 C 1S 0.00750 -0.32746 0.04100 -0.30590 0.27070 30 1PX -0.10278 -0.08684 -0.07789 0.14563 -0.08388 31 1PY -0.09599 -0.06848 0.02342 -0.00635 0.03224 32 1PZ 0.01227 0.00918 0.02682 -0.03748 0.01558 33 9 H 1S -0.11518 0.11527 0.17320 -0.11103 -0.01970 34 10 H 1S 0.12231 0.13832 -0.10326 -0.07284 0.19331 35 11 H 1S 0.18166 -0.11857 0.02731 0.13399 -0.08595 36 12 H 1S -0.01101 -0.04253 0.26739 -0.03643 0.08620 37 13 H 1S 0.10447 0.22670 0.14735 0.05519 -0.21761 38 14 H 1S -0.00914 -0.15933 0.05761 -0.19760 0.17865 39 15 S 1S -0.11176 0.10060 -0.23728 -0.38942 -0.22535 40 1PX -0.10091 0.05130 0.03448 -0.01521 -0.00583 41 1PY 0.12135 -0.03961 -0.08632 0.02372 -0.04195 42 1PZ 0.06815 0.01329 -0.06809 0.01683 -0.02468 43 1D 0 0.00089 -0.01582 0.02567 -0.01174 0.01530 44 1D+1 -0.00973 0.01153 -0.01369 0.00563 0.02650 45 1D-1 0.00492 0.00556 0.00993 -0.01457 0.01236 46 1D+2 -0.03801 0.01462 -0.00755 0.01099 0.00362 47 1D-2 -0.00131 0.00886 0.00653 0.00099 0.00614 48 16 O 1S -0.32134 0.18741 0.01561 0.40242 0.26877 49 1PX 0.07973 -0.03519 0.03845 0.14843 0.13026 50 1PY 0.07226 -0.02860 -0.04609 0.05015 -0.03929 51 1PZ -0.09032 0.10602 -0.09842 -0.08912 0.06285 52 17 O 1S 0.32510 -0.05301 0.31823 0.18742 0.22431 53 1PX 0.07432 0.06475 -0.07573 -0.09239 0.02023 54 1PY -0.06750 0.03948 0.21622 0.10225 0.12316 55 1PZ 0.05607 -0.02336 -0.00603 -0.00256 0.10026 56 18 H 1S 0.16921 0.09919 0.10504 -0.10174 -0.10844 57 19 H 1S 0.12356 -0.06135 0.06703 -0.20921 0.08994 11 12 13 14 15 O O O O O Eigenvalues -- -0.67941 -0.63688 -0.61816 -0.60290 -0.58709 1 1 C 1S 0.04325 0.03689 -0.01483 0.14948 0.09369 2 1PX -0.13345 -0.21307 0.18660 0.10281 -0.22499 3 1PY -0.25399 0.10894 -0.05849 -0.04310 -0.08633 4 1PZ 0.10183 0.13843 0.26880 -0.06188 0.00768 5 2 C 1S 0.09917 -0.01938 -0.12344 -0.17202 -0.09745 6 1PX -0.23240 -0.00734 0.16957 0.03000 -0.15542 7 1PY 0.11090 -0.22738 0.01762 0.02796 -0.11034 8 1PZ 0.11237 -0.01267 0.24075 -0.10102 0.02938 9 3 C 1S 0.02159 0.10871 -0.03668 0.17439 -0.00498 10 1PX -0.15090 0.09766 -0.00686 -0.12584 0.12328 11 1PY 0.15896 0.25689 -0.05406 0.33856 0.14129 12 1PZ 0.05006 0.01012 0.24206 -0.07678 0.16637 13 4 C 1S 0.07781 -0.01200 -0.04180 -0.18749 -0.06375 14 1PX 0.23428 -0.04432 0.12813 -0.09126 -0.09821 15 1PY 0.08869 0.26905 -0.02961 -0.00954 -0.09455 16 1PZ -0.04849 0.05980 0.09932 -0.04123 0.14002 17 5 C 1S 0.09992 -0.00606 0.00050 0.11657 0.04889 18 1PX 0.28188 0.18848 0.21725 0.07529 -0.17815 19 1PY 0.10338 -0.21416 0.07449 -0.11630 -0.10307 20 1PZ -0.03214 -0.05252 0.11663 -0.05703 0.15275 21 6 C 1S -0.07761 0.02442 -0.14845 -0.07087 -0.09901 22 1PX 0.03262 0.24846 -0.10967 -0.18911 0.09356 23 1PY -0.22863 -0.13159 -0.00685 0.33445 0.29601 24 1PZ 0.05225 -0.01530 0.29458 -0.01822 0.16254 25 7 C 1S 0.06490 -0.11852 -0.06080 -0.01346 0.03167 26 1PX 0.31933 -0.04241 -0.06398 0.05927 0.22170 27 1PY -0.07758 0.34491 0.00083 0.02976 0.13443 28 1PZ -0.05078 0.09040 0.14784 -0.01559 -0.05994 29 8 C 1S 0.10117 -0.16227 0.00304 0.05226 0.05635 30 1PX 0.18610 0.09583 -0.14926 -0.19822 0.04495 31 1PY 0.25921 -0.26427 -0.06879 0.05631 0.08276 32 1PZ 0.00866 -0.05800 0.13390 0.02306 -0.00051 33 9 H 1S 0.14402 0.19067 -0.01580 0.31799 0.09124 34 10 H 1S 0.16681 0.10239 0.01178 -0.13138 -0.12145 35 11 H 1S 0.20970 0.14274 0.11732 0.13775 -0.12700 36 12 H 1S 0.08733 0.13617 -0.14536 -0.26783 -0.23274 37 13 H 1S 0.11023 -0.29721 -0.06076 -0.02584 -0.05370 38 14 H 1S 0.12267 -0.25565 0.03750 0.13140 0.06057 39 15 S 1S 0.17048 0.06050 -0.04416 0.00229 -0.06261 40 1PX -0.07224 -0.05565 -0.20983 -0.15906 0.21669 41 1PY -0.07672 -0.02757 -0.12942 0.17734 -0.06440 42 1PZ 0.03201 0.00211 -0.25349 0.09185 -0.14569 43 1D 0 -0.00601 -0.00246 0.03939 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0.63190 0.00104 48 16 O 1S 0.00936 -0.00230 0.00126 0.01245 0.00432 49 1PX -0.03615 0.01433 -0.02738 -0.09512 -0.03165 50 1PY -0.01091 0.04845 -0.06439 -0.07148 0.00046 51 1PZ -0.01989 -0.00943 0.01774 0.03371 0.02396 52 17 O 1S 0.01277 -0.00703 0.00077 0.01432 -0.00564 53 1PX 0.01175 0.01695 -0.03553 -0.03938 -0.00849 54 1PY -0.02181 0.06471 -0.11017 -0.07974 -0.00077 55 1PZ -0.04328 -0.03111 0.06027 -0.05862 0.00515 56 18 H 1S 0.12578 0.04457 0.00076 -0.05262 0.43391 57 19 H 1S 0.12267 0.07672 0.01989 -0.03226 0.29084 46 47 48 49 50 V V V V V Eigenvalues -- 0.17072 0.17472 0.17915 0.18420 0.18836 1 1 C 1S -0.05253 -0.11666 0.00491 -0.14095 -0.01228 2 1PX 0.04504 -0.09306 -0.07163 0.06134 -0.05392 3 1PY 0.03331 -0.00273 -0.03040 -0.00369 0.03185 4 1PZ -0.02674 -0.06778 -0.06953 -0.08112 0.01881 5 2 C 1S -0.16165 -0.01627 -0.06065 0.14929 -0.05191 6 1PX 0.13774 0.05935 0.16959 -0.31795 0.08379 7 1PY -0.11745 -0.02667 0.06047 -0.18593 -0.01448 8 1PZ -0.05255 -0.00736 -0.02218 0.05354 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0.01783 -0.02753 0.03022 0.01687 -0.02468 49 1PX -0.05587 0.10601 -0.15081 -0.05719 0.12574 50 1PY -0.02583 -0.00361 0.01876 -0.01074 -0.00562 51 1PZ -0.00272 -0.10600 0.03595 -0.00373 -0.04193 52 17 O 1S -0.00083 0.01965 0.01444 0.00721 0.03576 53 1PX -0.02431 0.03584 0.05625 0.02532 0.07311 54 1PY 0.00905 -0.10847 -0.06827 -0.06143 -0.15961 55 1PZ -0.04855 -0.00733 -0.00085 0.04337 -0.02646 56 18 H 1S 0.04497 0.03538 -0.04631 0.10733 0.01200 57 19 H 1S 0.01276 0.03250 -0.01536 0.02701 0.01910 51 52 53 54 55 V V V V V Eigenvalues -- 0.19599 0.19659 0.20432 0.21338 0.23653 1 1 C 1S 0.06766 -0.04209 0.04678 0.04570 0.02055 2 1PX 0.09537 -0.02068 -0.09767 0.03947 0.00434 3 1PY -0.00770 -0.10686 0.10551 -0.01584 0.03211 4 1PZ -0.01608 -0.02374 0.03731 -0.02847 0.00026 5 2 C 1S 0.03187 0.05430 -0.12058 0.03219 -0.02220 6 1PX -0.14136 0.02079 -0.02498 -0.08177 -0.05653 7 1PY 0.01107 -0.02962 0.07921 0.00073 0.04095 8 1PZ 0.05356 -0.01520 0.02433 0.02504 0.02520 9 3 C 1S -0.03326 -0.03977 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0.00000 0.00000 0.83886 39 15 S 1S 0.00000 0.00000 0.00000 1.83662 40 1PX 0.00000 0.00000 0.00000 0.00000 0.80668 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.87081 42 1PZ 0.00000 0.91345 43 1D 0 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0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.65989 52 17 O 1S 0.00000 1.93229 53 1PX 0.00000 0.00000 1.73805 54 1PY 0.00000 0.00000 0.00000 1.40376 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.54737 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.76915 57 19 H 1S 0.00000 0.80202 Gross orbital populations: 1 1 1 C 1S 1.08208 2 1PX 0.97438 3 1PY 1.02732 4 1PZ 1.06625 5 2 C 1S 1.09517 6 1PX 0.96139 7 1PY 0.93997 8 1PZ 0.91957 9 3 C 1S 1.11081 10 1PX 0.95065 11 1PY 1.00669 12 1PZ 0.69722 13 4 C 1S 1.09545 14 1PX 1.04492 15 1PY 1.08206 16 1PZ 1.32004 17 5 C 1S 1.09287 18 1PX 1.00276 19 1PY 0.88225 20 1PZ 0.77899 21 6 C 1S 1.08714 22 1PX 1.02594 23 1PY 1.14945 24 1PZ 1.20028 25 7 C 1S 1.18141 26 1PX 1.06498 27 1PY 1.07778 28 1PZ 0.95215 29 8 C 1S 1.14717 30 1PX 1.01062 31 1PY 1.15493 32 1PZ 1.19714 33 9 H 1S 0.84637 34 10 H 1S 0.80268 35 11 H 1S 0.81987 36 12 H 1S 0.76926 37 13 H 1S 0.85798 38 14 H 1S 0.83886 39 15 S 1S 1.83662 40 1PX 0.80668 41 1PY 0.87081 42 1PZ 0.91345 43 1D 0 0.07306 44 1D+1 0.03829 45 1D-1 0.04088 46 1D+2 0.08978 47 1D-2 0.07028 48 16 O 1S 1.94364 49 1PX 1.38146 50 1PY 1.76770 51 1PZ 1.65989 52 17 O 1S 1.93229 53 1PX 1.73805 54 1PY 1.40376 55 1PZ 1.54737 56 18 H 1S 0.76915 57 19 H 1S 0.80202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150026 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.916102 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.765366 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.542465 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.756871 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.462810 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 4.276320 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.509857 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846371 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.802682 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.819868 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.769256 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857981 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838857 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.739845 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.752693 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621463 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.769148 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.802019 Mulliken charges: 1 1 C -0.150026 2 C 0.083898 3 C 0.234634 4 C -0.542465 5 C 0.243129 6 C -0.462810 7 C -0.276320 8 C -0.509857 9 H 0.153629 10 H 0.197318 11 H 0.180132 12 H 0.230744 13 H 0.142019 14 H 0.161143 15 S 1.260155 16 O -0.752693 17 O -0.621463 18 H 0.230852 19 H 0.197981 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.150026 2 C 0.083898 3 C 0.388263 4 C -0.345147 5 C 0.423261 6 C -0.232066 7 C 0.096551 8 C -0.150733 15 S 1.260155 16 O -0.752693 17 O -0.621463 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7975 Y= -1.6448 Z= -0.9089 Tot= 3.3701 N-N= 3.688425403709D+02 E-N=-6.643749235468D+02 KE=-3.474987805733D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.315114 -1.193455 2 O -1.118013 -1.081653 3 O -1.070917 -1.023585 4 O -1.003055 -0.879634 5 O -0.970931 -0.882082 6 O -0.916903 -0.866500 7 O -0.863263 -0.854725 8 O -0.811406 -0.766529 9 O -0.795190 -0.740485 10 O -0.719448 -0.691463 11 O -0.679410 -0.658640 12 O -0.636883 -0.616596 13 O -0.618162 -0.537662 14 O -0.602899 -0.572349 15 O -0.587087 -0.514715 16 O -0.565598 -0.505969 17 O -0.550097 -0.521204 18 O -0.519152 -0.450738 19 O -0.506000 -0.459799 20 O -0.490392 -0.426617 21 O -0.471862 -0.451735 22 O -0.455378 -0.441520 23 O -0.427916 -0.330740 24 O -0.417294 -0.399625 25 O -0.401137 -0.307236 26 O -0.378477 -0.334614 27 O -0.349315 -0.278405 28 O -0.322235 -0.306352 29 O -0.306276 -0.280310 30 V -0.057090 -0.259504 31 V -0.027134 -0.227032 32 V -0.019721 -0.184426 33 V 0.013065 -0.189840 34 V 0.025419 -0.172884 35 V 0.048281 -0.190958 36 V 0.077790 -0.219609 37 V 0.103136 -0.216902 38 V 0.112636 -0.198492 39 V 0.132269 -0.244900 40 V 0.139392 -0.224450 41 V 0.150466 -0.209361 42 V 0.156574 -0.172076 43 V 0.161105 -0.184345 44 V 0.164051 -0.159831 45 V 0.166064 -0.231573 46 V 0.170721 -0.190347 47 V 0.174719 -0.143387 48 V 0.179149 -0.140490 49 V 0.184205 -0.196019 50 V 0.188359 -0.186943 51 V 0.195994 -0.171618 52 V 0.196588 -0.235402 53 V 0.204324 -0.213075 54 V 0.213379 -0.242347 55 V 0.236531 -0.253621 56 V 0.238167 -0.256451 57 V 0.265269 -0.233350 Total kinetic energy from orbitals=-3.474987805733D+01 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 -0.016843949 -0.233891421 0.110582471 2 6 0.038508606 -0.201642634 0.061683178 3 6 0.037987973 0.069572919 -0.023543359 4 6 0.028452751 0.037025248 0.044520808 5 6 -0.001085401 0.114160136 0.019273883 6 6 -0.093183743 -0.023050299 0.074036805 7 6 -0.093083738 0.127341338 0.003499342 8 6 0.081259724 0.124142706 0.003859693 9 1 -0.000731364 -0.000137777 -0.001099199 10 1 -0.004067889 -0.005564773 -0.000372105 11 1 -0.000037852 0.012465606 0.026722054 12 1 -0.010756455 0.002366095 0.019941604 13 1 -0.002489562 -0.001649566 0.001589402 14 1 -0.001597632 -0.001765037 -0.000145951 15 16 0.008545057 0.055442883 -0.209636172 16 8 0.033352970 -0.008517063 -0.061706366 17 8 -0.018564212 0.003197092 -0.066797845 18 1 -0.144332441 -0.035786259 -0.001491829 19 1 0.158667159 -0.033709193 -0.000916413 ------------------------------------------------------------------- Cartesian Forces: Max 0.233891421 RMS 0.073266429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.539497619 RMS 0.117290707 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01326 0.01326 0.01328 0.01328 0.01514 Eigenvalues --- 0.01915 0.02036 0.02073 0.02123 0.02330 Eigenvalues --- 0.02701 0.03906 0.04141 0.04333 0.07026 Eigenvalues --- 0.09431 0.10856 0.12502 0.14135 0.14944 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17648 0.18737 0.20309 0.22317 Eigenvalues --- 0.25000 0.25000 0.29085 0.31983 0.33654 Eigenvalues --- 0.33655 0.33803 0.33805 0.35523 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37258 0.37279 Eigenvalues --- 0.39757 0.40526 0.41923 0.45095 0.45875 Eigenvalues --- 0.47681 RFO step: Lambda=-1.08167888D+00 EMin= 1.32596800D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.340 Iteration 1 RMS(Cart)= 0.13636068 RMS(Int)= 0.00673393 Iteration 2 RMS(Cart)= 0.00971508 RMS(Int)= 0.00014464 Iteration 3 RMS(Cart)= 0.00006548 RMS(Int)= 0.00014327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.33131 0.00000 0.07970 0.08014 2.81227 R2 2.60834 0.15853 0.00000 0.03587 0.03605 2.64439 R3 2.75459 -0.01568 0.00000 -0.00366 -0.00366 2.75092 R4 2.60845 0.12838 0.00000 0.02908 0.02933 2.63777 R5 2.75428 -0.01496 0.00000 -0.00349 -0.00349 2.75079 R6 2.65490 0.00521 0.00000 0.00048 0.00038 2.65527 R7 2.07664 -0.00073 0.00000 -0.00018 -0.00018 2.07647 R8 3.29811 0.09493 0.00000 0.02488 0.02477 3.32288 R9 2.62665 -0.02754 0.00000 -0.00723 -0.00739 2.61926 R10 2.07919 -0.00685 0.00000 -0.00164 -0.00164 2.07755 R11 2.65491 0.08843 0.00000 0.01904 0.01897 2.67389 R12 2.07917 0.01085 0.00000 0.00260 0.00260 2.08177 R13 2.07660 0.01079 0.00000 0.00258 0.00258 2.07918 R14 3.28538 0.24063 0.00000 0.05816 0.05808 3.34346 R15 2.02201 0.00280 0.00000 0.00065 0.00065 2.02266 R16 2.02201 -0.07218 0.00000 -0.01687 -0.01687 2.00514 R17 2.02201 -0.00116 0.00000 -0.00027 -0.00027 2.02174 R18 2.02201 -0.08347 0.00000 -0.01950 -0.01950 2.00250 R19 3.15584 -0.01916 0.00000 -0.00440 -0.00440 3.15144 R20 3.15584 0.01614 0.00000 0.00189 0.00160 3.15745 A1 2.10144 -0.11360 0.00000 -0.02858 -0.02843 2.07301 A2 1.86809 0.53938 0.00000 0.13740 0.13732 2.00542 A3 2.31365 -0.42578 0.00000 -0.10882 -0.10890 2.20476 A4 2.10154 -0.10281 0.00000 -0.02617 -0.02595 2.07559 A5 1.86811 0.53950 0.00000 0.13760 0.13749 2.00560 A6 2.31354 -0.43669 0.00000 -0.11143 -0.11154 2.20199 A7 2.06738 0.12694 0.00000 0.03289 0.03280 2.10018 A8 2.11658 -0.08594 0.00000 -0.02158 -0.02152 2.09507 A9 1.24195 0.06350 0.00000 0.01741 0.01736 1.25931 A10 2.09922 -0.04100 0.00000 -0.01131 -0.01134 2.08788 A11 1.54275 0.02226 0.00000 0.00649 0.00635 1.54911 A12 1.92243 -0.01873 0.00000 -0.00526 -0.00525 1.91718 A13 2.11427 0.00025 0.00000 -0.00116 -0.00133 2.11294 A14 2.07888 0.00068 0.00000 0.00080 0.00088 2.07977 A15 2.09003 -0.00092 0.00000 0.00036 0.00045 2.09048 A16 2.11431 -0.01397 0.00000 -0.00477 -0.00491 2.10940 A17 2.09008 0.00059 0.00000 0.00063 0.00070 2.09078 A18 2.07880 0.01338 0.00000 0.00413 0.00420 2.08300 A19 2.06743 0.10319 0.00000 0.02779 0.02770 2.09513 A20 2.11664 -0.06217 0.00000 -0.01596 -0.01593 2.10071 A21 1.24682 0.07916 0.00000 0.02212 0.02214 1.26896 A22 2.09911 -0.04102 0.00000 -0.01183 -0.01188 2.08723 A23 1.54871 0.00080 0.00000 0.00134 0.00120 1.54991 A24 1.91153 -0.00562 0.00000 -0.00190 -0.00191 1.90962 A25 2.09440 -0.08621 0.00000 -0.02359 -0.02359 2.07081 A26 2.09440 0.17454 0.00000 0.04775 0.04775 2.14215 A27 2.09440 -0.08833 0.00000 -0.02417 -0.02417 2.07023 A28 2.09440 -0.09094 0.00000 -0.02488 -0.02488 2.06951 A29 2.09440 0.18608 0.00000 0.05091 0.05091 2.14531 A30 2.09440 -0.09514 0.00000 -0.02603 -0.02603 2.06836 A31 1.29215 0.12580 0.00000 0.03401 0.03398 1.32613 A32 1.90858 -0.06477 0.00000 -0.01655 -0.01657 1.89201 A33 1.91114 -0.06562 0.00000 -0.01595 -0.01561 1.89553 A34 1.91982 0.02004 0.00000 0.00355 0.00357 1.92339 D1 -0.00021 0.00368 0.00000 0.00119 0.00120 0.00099 D2 3.14148 0.01316 0.00000 0.00367 0.00384 -3.13786 D3 3.14143 -0.00874 0.00000 -0.00215 -0.00235 3.13908 D4 -0.00006 0.00074 0.00000 0.00034 0.00029 0.00023 D5 0.00021 -0.04424 0.00000 -0.01310 -0.01301 -0.01280 D6 -3.14138 0.00903 0.00000 0.00295 0.00309 -3.13829 D7 1.36098 -0.04107 0.00000 -0.01037 -0.00978 1.35120 D8 -3.14144 -0.02809 0.00000 -0.00876 -0.00901 3.13274 D9 0.00015 0.02518 0.00000 0.00728 0.00710 0.00725 D10 -1.78067 -0.02493 0.00000 -0.00603 -0.00578 -1.78645 D11 3.14153 0.00588 0.00000 0.00152 0.00150 -3.14015 D12 -0.00006 0.00597 0.00000 0.00155 0.00153 0.00147 D13 -0.00001 -0.00867 0.00000 -0.00239 -0.00237 -0.00237 D14 3.14159 -0.00858 0.00000 -0.00236 -0.00234 3.13925 D15 0.00011 0.03626 0.00000 0.01058 0.01049 0.01059 D16 -3.14144 -0.00220 0.00000 -0.00078 -0.00089 3.14086 D17 -1.35031 0.02855 0.00000 0.00708 0.00656 -1.34375 D18 3.14156 0.02403 0.00000 0.00737 0.00754 -3.13408 D19 0.00002 -0.01443 0.00000 -0.00399 -0.00383 -0.00381 D20 1.79115 0.01632 0.00000 0.00388 0.00362 1.79477 D21 -3.14138 -0.00566 0.00000 -0.00149 -0.00146 3.14034 D22 0.00021 -0.00470 0.00000 -0.00119 -0.00117 -0.00096 D23 0.00033 0.00540 0.00000 0.00141 0.00139 0.00171 D24 -3.14126 0.00635 0.00000 0.00170 0.00168 -3.13958 D25 -0.00001 -0.03562 0.00000 -0.01042 -0.01049 -0.01050 D26 3.14157 -0.03579 0.00000 -0.01048 -0.01056 3.13101 D27 3.14153 0.00245 0.00000 0.00082 0.00083 -3.14082 D28 -0.00007 0.00227 0.00000 0.00076 0.00077 0.00070 D29 1.17811 0.01936 0.00000 0.00537 0.00549 1.18360 D30 -1.96349 0.01919 0.00000 0.00531 0.00542 -1.95807 D31 1.10966 0.12022 0.00000 0.03042 0.03019 1.13985 D32 -1.00001 0.00703 0.00000 0.00162 0.00143 -0.99858 D33 -3.12582 0.04584 0.00000 0.01219 0.01209 -3.11372 D34 0.00001 -0.00549 0.00000 -0.00165 -0.00162 -0.00161 D35 3.14145 -0.00978 0.00000 -0.00306 -0.00306 3.13839 D36 -3.14157 -0.00532 0.00000 -0.00159 -0.00156 3.14006 D37 -0.00013 -0.00960 0.00000 -0.00300 -0.00299 -0.00312 D38 -0.00011 0.04549 0.00000 0.01343 0.01350 0.01339 D39 3.14148 -0.00722 0.00000 -0.00245 -0.00248 3.13900 D40 -1.18744 -0.02202 0.00000 -0.00636 -0.00645 -1.19389 D41 -3.14155 0.04975 0.00000 0.01484 0.01493 -3.12662 D42 0.00004 -0.00296 0.00000 -0.00104 -0.00105 -0.00101 D43 1.95430 -0.01776 0.00000 -0.00495 -0.00502 1.94928 D44 -2.94800 -0.04998 0.00000 -0.01289 -0.01267 -2.96067 D45 -1.10640 -0.07197 0.00000 -0.01709 -0.01683 -1.12322 D46 -0.84183 0.04320 0.00000 0.01157 0.01169 -0.83014 D47 0.99977 0.02121 0.00000 0.00737 0.00753 1.00730 D48 1.28418 -0.00181 0.00000 -0.00101 -0.00100 1.28318 D49 3.12578 -0.02380 0.00000 -0.00521 -0.00515 3.12063 D50 -0.00002 -0.03326 0.00000 -0.00922 -0.00914 -0.00915 D51 1.38483 0.06697 0.00000 0.01868 0.01880 1.40363 Item Value Threshold Converged? Maximum Force 0.539498 0.000450 NO RMS Force 0.117291 0.000300 NO Maximum Displacement 0.708346 0.001800 NO RMS Displacement 0.139920 0.001200 NO Predicted change in Energy=-3.556820D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.266197 0.302227 0.006449 2 6 0 -0.778019 0.305634 0.002134 3 6 0 -0.105756 1.528927 -0.001741 4 6 0 -0.826766 2.734875 0.011290 5 6 0 -2.212804 2.739419 0.015717 6 6 0 -2.942608 1.527236 0.005261 7 6 0 -2.876128 -1.019560 0.006982 8 6 0 -0.161838 -1.013168 -0.001188 9 1 0 0.992799 1.552844 -0.004262 10 1 0 -0.277654 3.687286 0.018120 11 1 0 -2.756988 3.697156 0.029038 12 1 0 -4.042491 1.555205 0.011511 13 1 0 -3.944021 -1.091947 0.008660 14 1 0 0.905978 -1.079056 -0.005544 15 16 0 -2.371000 1.240450 -1.644401 16 8 0 -2.898249 2.822392 -1.668844 17 8 0 -0.700218 1.235547 -1.630385 18 1 0 -2.306120 -1.914529 0.005799 19 1 0 -0.723999 -1.911440 0.000253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488188 0.000000 3 C 2.484424 1.395850 0.000000 4 C 2.826616 2.429747 1.405111 0.000000 5 C 2.437794 2.825261 2.430071 1.386053 0.000000 6 C 1.399350 2.485511 2.836861 2.436230 1.414960 7 C 1.455725 2.481577 3.764282 4.277345 3.817066 8 C 2.481662 1.455654 2.542714 3.806588 4.276524 9 H 3.490732 2.165957 1.098819 2.169852 3.418223 10 H 3.925947 3.418507 2.165285 1.099390 2.154824 11 H 3.430296 3.926762 3.425083 2.156862 1.101623 12 H 2.173753 3.495467 3.936844 3.425274 2.179480 13 H 2.181472 3.460758 4.647727 4.935773 4.204346 14 H 3.459882 2.180201 2.797356 4.189124 4.930316 15 S 1.901724 2.474378 2.812984 2.712799 2.242303 16 O 3.091493 3.690747 3.500043 2.668624 1.820567 17 O 2.450021 1.880401 1.758391 2.226904 2.694291 18 H 2.217116 2.695225 4.086447 4.879086 4.654894 19 H 2.697913 2.217733 3.495476 4.647465 4.883367 6 7 8 9 10 6 C 0.000000 7 C 2.547664 0.000000 8 C 3.766480 2.714309 0.000000 9 H 3.935502 4.646072 2.813826 0.000000 10 H 3.430447 5.376485 4.701920 2.484028 0.000000 11 H 2.177975 4.718271 5.377998 4.319732 2.479378 12 H 1.100256 2.826630 4.653619 5.035315 4.326639 13 H 2.804096 1.070346 3.783016 5.600650 6.023571 14 H 4.648063 3.782595 1.069856 2.633333 4.911168 15 S 1.769284 2.844269 3.557997 3.755368 3.623959 16 O 2.117080 4.191596 4.998053 4.418466 3.234410 17 O 2.790831 3.535684 2.828578 2.368810 2.984486 18 H 3.500123 1.061075 2.326037 4.785985 5.957782 19 H 4.092278 2.329625 1.059679 3.866353 5.616518 11 12 13 14 15 11 H 0.000000 12 H 2.498154 0.000000 13 H 4.934062 2.648985 0.000000 14 H 6.019196 5.605976 4.850038 0.000000 15 S 2.997464 2.373815 3.262987 4.336421 0.000000 16 O 1.915195 2.395546 4.385169 5.697369 1.667671 17 O 3.611580 3.737485 4.315780 3.252285 1.670849 18 H 5.629816 3.879958 1.832858 3.318994 3.561077 19 H 5.965754 4.798973 3.322677 1.830225 3.918152 16 17 18 19 16 O 0.000000 17 O 2.711254 0.000000 18 H 5.058999 3.896024 0.000000 19 H 5.470138 3.544443 1.582134 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 -0.697394 -0.751198 -0.536791 2 6 0 -1.235975 0.599385 -0.219681 3 6 0 -0.384352 1.702247 -0.302326 4 6 0 0.955557 1.536499 -0.691565 5 6 0 1.463983 0.281774 -0.988739 6 6 0 0.646938 -0.870524 -0.906539 7 6 0 -1.659130 -1.837674 -0.419444 8 6 0 -2.641214 0.625691 0.159187 9 1 0 -0.762923 2.707947 -0.072866 10 1 0 1.606721 2.419657 -0.759939 11 1 0 2.516986 0.176281 -1.294726 12 1 0 1.071526 -1.856041 -1.149529 13 1 0 -1.334945 -2.835226 -0.632599 14 1 0 -3.088556 1.567054 0.400670 15 16 0 0.600749 -0.667073 0.850402 16 8 0 2.216326 -0.509896 0.467867 17 8 0 -0.016530 0.847987 1.189950 18 1 0 -2.668409 -1.681967 -0.131364 19 1 0 -3.241223 -0.246457 0.206783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8204646 1.2552036 1.0026529 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 364.8355733958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999582 0.013718 -0.002719 -0.025298 Ang= 3.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.257304234383 A.U. after 18 cycles NFock= 17 Conv=0.35D-08 -V/T= 1.0074 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 -0.003642810 -0.208398662 0.097446443 2 6 0.018849522 -0.186135303 0.057916081 3 6 0.024766356 0.054103150 -0.031826829 4 6 0.020003399 0.034049190 0.044080973 5 6 0.000935004 0.094100005 0.021218135 6 6 -0.067706387 -0.021720115 0.051688680 7 6 0.014241335 0.098117569 0.002640281 8 6 -0.017861991 0.099388073 0.003956311 9 1 -0.000296186 -0.000103513 -0.001507231 10 1 -0.003385244 -0.004897337 -0.000912596 11 1 -0.000300354 0.007094273 0.020276501 12 1 -0.007852722 0.002303288 0.017959897 13 1 -0.002068331 -0.003150384 0.001783801 14 1 0.000004664 -0.002905003 0.000004990 15 16 0.011944229 0.068621020 -0.175958650 16 8 0.031104828 -0.024545164 -0.050556950 17 8 -0.021824550 0.005040967 -0.055444180 18 1 0.001247919 -0.006346826 -0.001470582 19 1 0.001841318 -0.004615230 -0.001295075 ------------------------------------------------------------------- Cartesian Forces: Max 0.208398662 RMS 0.056340881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.200195117 RMS 0.036828553 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.53D-01 DEPred=-3.56D-01 R= 4.30D-01 Trust test= 4.30D-01 RLast= 3.06D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01326 0.01326 0.01328 0.01328 0.01505 Eigenvalues --- 0.01859 0.01994 0.02074 0.02123 0.02349 Eigenvalues --- 0.02736 0.03869 0.04178 0.04369 0.07096 Eigenvalues --- 0.09433 0.10882 0.12474 0.14010 0.15133 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16514 0.17666 0.18803 0.20265 0.22247 Eigenvalues --- 0.25000 0.28701 0.30477 0.33652 0.33654 Eigenvalues --- 0.33803 0.33804 0.35203 0.36787 0.37118 Eigenvalues --- 0.37230 0.37230 0.37230 0.37268 0.39722 Eigenvalues --- 0.40393 0.41703 0.45105 0.45568 0.47053 Eigenvalues --- 3.63070 RFO step: Lambda=-4.77711222D-01 EMin= 1.32596593D-02 Quartic linear search produced a step of 0.92701. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.12888658 RMS(Int)= 0.00582538 Iteration 2 RMS(Cart)= 0.00782016 RMS(Int)= 0.00085569 Iteration 3 RMS(Cart)= 0.00001829 RMS(Int)= 0.00085559 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81227 0.01836 0.07429 -0.01418 0.06153 2.87379 R2 2.64439 0.11105 0.03342 0.07443 0.10813 2.75251 R3 2.75092 -0.08609 -0.00340 -0.07622 -0.07962 2.67130 R4 2.63777 0.09773 0.02719 0.06496 0.09313 2.73091 R5 2.75079 -0.09002 -0.00324 -0.07983 -0.08307 2.66772 R6 2.65527 0.02489 0.00035 0.02038 0.02018 2.67546 R7 2.07647 -0.00029 -0.00016 -0.00020 -0.00037 2.07610 R8 3.32288 0.07341 0.02296 0.07588 0.09851 3.42139 R9 2.61926 0.00694 -0.00685 0.00883 0.00143 2.62069 R10 2.07755 -0.00594 -0.00152 -0.00491 -0.00644 2.07111 R11 2.67389 0.08647 0.01759 0.06295 0.08054 2.75443 R12 2.08177 0.00656 0.00241 0.00510 0.00751 2.08927 R13 2.07918 0.00801 0.00239 0.00646 0.00885 2.08803 R14 3.34346 0.20020 0.05384 0.16994 0.22355 3.56701 R15 2.02266 0.00228 0.00061 0.00178 0.00238 2.02504 R16 2.00514 0.00603 -0.01563 0.01277 -0.00286 2.00228 R17 2.02174 0.00018 -0.00025 0.00028 0.00003 2.02177 R18 2.00250 0.00293 -0.01808 0.01112 -0.00696 1.99555 R19 3.15144 -0.03238 -0.00408 -0.02648 -0.03056 3.12088 R20 3.15745 -0.00297 0.00149 -0.00782 -0.00718 3.15026 A1 2.07301 -0.03149 -0.02636 -0.02064 -0.04686 2.02615 A2 2.00542 0.04934 0.12730 -0.00160 0.12556 2.13098 A3 2.20476 -0.01788 -0.10095 0.02220 -0.07886 2.12589 A4 2.07559 -0.01486 -0.02406 -0.00700 -0.03018 2.04541 A5 2.00560 0.04200 0.12745 -0.00794 0.11905 2.12465 A6 2.20199 -0.02716 -0.10340 0.01491 -0.08895 2.11304 A7 2.10018 0.03932 0.03041 0.02924 0.05858 2.15876 A8 2.09507 -0.02526 -0.01995 -0.01775 -0.03789 2.05717 A9 1.25931 0.04510 0.01610 0.05187 0.06718 1.32650 A10 2.08788 -0.01440 -0.01051 -0.01193 -0.02254 2.06535 A11 1.54911 0.00875 0.00589 0.00991 0.01401 1.56311 A12 1.91718 -0.01481 -0.00487 -0.01578 -0.02019 1.89699 A13 2.11294 -0.00600 -0.00123 -0.00831 -0.01069 2.10225 A14 2.07977 0.00350 0.00082 0.00468 0.00607 2.08584 A15 2.09048 0.00250 0.00041 0.00363 0.00461 2.09509 A16 2.10940 -0.01696 -0.00455 -0.01909 -0.02425 2.08516 A17 2.09078 0.00505 0.00065 0.00601 0.00696 2.09774 A18 2.08300 0.01190 0.00390 0.01308 0.01727 2.10027 A19 2.09513 0.02923 0.02568 0.02478 0.04908 2.14421 A20 2.10071 -0.01241 -0.01476 -0.00723 -0.02270 2.07801 A21 1.26896 0.05949 0.02052 0.06985 0.08970 1.35866 A22 2.08723 -0.01746 -0.01101 -0.01843 -0.03006 2.05717 A23 1.54991 -0.00873 0.00112 -0.00481 -0.00538 1.54453 A24 1.90962 -0.00265 -0.00177 -0.00298 -0.00455 1.90507 A25 2.07081 0.00247 -0.02187 0.01092 -0.01094 2.05987 A26 2.14215 0.00112 0.04427 -0.01473 0.02954 2.17169 A27 2.07023 -0.00360 -0.02240 0.00380 -0.01860 2.05162 A28 2.06951 0.00123 -0.02306 0.00986 -0.01321 2.05631 A29 2.14531 0.00340 0.04720 -0.01304 0.03416 2.17946 A30 2.06836 -0.00463 -0.02413 0.00318 -0.02095 2.04741 A31 1.32613 0.10167 0.03150 0.10965 0.14094 1.46707 A32 1.89201 -0.04804 -0.01536 -0.04211 -0.05743 1.83458 A33 1.89553 -0.02750 -0.01447 -0.02130 -0.03180 1.86373 A34 1.92339 0.02443 0.00331 0.01560 0.01950 1.94289 D1 0.00099 0.00264 0.00112 0.00455 0.00585 0.00684 D2 -3.13786 0.00948 0.00356 0.01253 0.01679 -3.12107 D3 3.13908 -0.00684 -0.00218 -0.00696 -0.00970 3.12938 D4 0.00023 0.00001 0.00027 0.00102 0.00123 0.00146 D5 -0.01280 -0.03880 -0.01206 -0.05329 -0.06508 -0.07788 D6 -3.13829 0.00734 0.00287 0.01058 0.01433 -3.12396 D7 1.35120 -0.02340 -0.00907 -0.02429 -0.03020 1.32100 D8 3.13274 -0.02828 -0.00835 -0.04027 -0.05003 3.08271 D9 0.00725 0.01787 0.00658 0.02361 0.02938 0.03663 D10 -1.78645 -0.01287 -0.00536 -0.01126 -0.01515 -1.80160 D11 -3.14015 0.00358 0.00139 0.00393 0.00538 -3.13477 D12 0.00147 0.00393 0.00142 0.00447 0.00594 0.00741 D13 -0.00237 -0.00674 -0.00219 -0.00869 -0.01094 -0.01332 D14 3.13925 -0.00640 -0.00217 -0.00816 -0.01039 3.12886 D15 0.01059 0.03341 0.00972 0.04451 0.05406 0.06465 D16 3.14086 -0.00069 -0.00083 -0.00110 -0.00220 3.13866 D17 -1.34375 0.01032 0.00608 0.01081 0.01420 -1.32954 D18 -3.13408 0.02584 0.00699 0.03551 0.04356 -3.09052 D19 -0.00381 -0.00826 -0.00355 -0.01010 -0.01270 -0.01651 D20 1.79477 0.00275 0.00335 0.00181 0.00370 1.79847 D21 3.14034 -0.00369 -0.00136 -0.00433 -0.00563 3.13470 D22 -0.00096 -0.00262 -0.00108 -0.00271 -0.00375 -0.00471 D23 0.00171 0.00370 0.00128 0.00436 0.00560 0.00731 D24 -3.13958 0.00477 0.00156 0.00598 0.00749 -3.13210 D25 -0.01050 -0.03366 -0.00973 -0.04538 -0.05564 -0.06614 D26 3.13101 -0.03161 -0.00979 -0.04124 -0.05148 3.07953 D27 -3.14082 0.00037 0.00077 0.00008 0.00096 -3.13986 D28 0.00070 0.00243 0.00071 0.00422 0.00512 0.00582 D29 1.18360 0.01540 0.00509 0.01503 0.02074 1.20434 D30 -1.95807 0.01746 0.00502 0.01917 0.02490 -1.93317 D31 1.13985 0.02616 0.02799 0.01639 0.04472 1.18457 D32 -0.99858 -0.00226 0.00132 0.00085 0.00150 -0.99708 D33 -3.11372 0.01258 0.01121 0.01273 0.02401 -3.08971 D34 -0.00161 -0.00354 -0.00151 -0.00457 -0.00579 -0.00740 D35 3.13839 -0.00557 -0.00284 -0.00716 -0.00967 3.12872 D36 3.14006 -0.00560 -0.00144 -0.00874 -0.00997 3.13009 D37 -0.00312 -0.00763 -0.00277 -0.01132 -0.01385 -0.01698 D38 0.01339 0.04024 0.01252 0.05450 0.06753 0.08092 D39 3.13900 -0.00551 -0.00230 -0.00878 -0.01093 3.12807 D40 -1.19389 -0.01743 -0.00598 -0.01893 -0.02499 -1.21888 D41 -3.12662 0.04227 0.01384 0.05708 0.07143 -3.05519 D42 -0.00101 -0.00348 -0.00097 -0.00620 -0.00703 -0.00804 D43 1.94928 -0.01540 -0.00465 -0.01635 -0.02109 1.92819 D44 -2.96067 -0.00206 -0.01175 0.00512 -0.00491 -2.96558 D45 -1.12322 0.00480 -0.01560 0.01979 0.00454 -1.11868 D46 -0.83014 0.01948 0.01084 0.01811 0.03070 -0.79944 D47 1.00730 0.02633 0.00698 0.03279 0.04016 1.04746 D48 1.28318 -0.00331 -0.00092 -0.00421 -0.00448 1.27870 D49 3.12063 0.00355 -0.00478 0.01046 0.00498 3.12560 D50 -0.00915 -0.02625 -0.00847 -0.02919 -0.03641 -0.04556 D51 1.40363 0.06321 0.01743 0.07245 0.09104 1.49467 Item Value Threshold Converged? Maximum Force 0.200195 0.000450 NO RMS Force 0.036829 0.000300 NO Maximum Displacement 0.578629 0.001800 NO RMS Displacement 0.127104 0.001200 NO Predicted change in Energy=-4.526563D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.289603 0.185425 0.033488 2 6 0 -0.769116 0.205061 0.013372 3 6 0 -0.125665 1.498723 -0.015256 4 6 0 -0.827529 2.726523 0.050793 5 6 0 -2.214103 2.743278 0.070270 6 6 0 -2.947337 1.484866 0.012766 7 6 0 -3.025057 -1.021702 0.047332 8 6 0 -0.011208 -0.985907 0.005716 9 1 0 0.972560 1.525870 -0.027142 10 1 0 -0.266961 3.667759 0.082709 11 1 0 -2.757692 3.703886 0.134185 12 1 0 -4.051004 1.528328 0.043105 13 1 0 -4.094826 -0.959405 0.054768 14 1 0 1.054936 -0.899100 -0.015052 15 16 0 -2.384034 1.295935 -1.778870 16 8 0 -2.828587 2.881414 -1.905677 17 8 0 -0.718657 1.266963 -1.710139 18 1 0 -2.590397 -1.987996 0.051395 19 1 0 -0.417802 -1.960424 0.017086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520747 0.000000 3 C 2.531749 1.445134 0.000000 4 C 2.931746 2.522416 1.415792 0.000000 5 C 2.559232 2.921263 2.432654 1.386812 0.000000 6 C 1.456567 2.526370 2.821845 2.456978 1.457580 7 C 1.413592 2.568145 3.842257 4.344920 3.851396 8 C 2.562006 1.411696 2.487354 3.801387 4.331713 9 H 3.527346 2.186232 1.098625 2.165170 3.412681 10 H 4.027425 3.499606 2.175839 1.095984 2.155500 11 H 3.550889 4.026265 3.436952 2.165115 1.105595 12 H 2.214953 3.538745 3.925885 3.438971 2.202510 13 H 2.137737 3.523924 4.669211 4.925576 4.152977 14 H 3.516318 2.132403 2.672710 4.085725 4.894979 15 S 2.127625 2.647659 2.872575 2.795882 2.354357 16 O 3.364405 3.884204 3.576494 2.802856 2.073895 17 O 2.584149 2.025012 1.810519 2.289771 2.754219 18 H 2.194210 2.850966 4.270428 5.033327 4.746252 19 H 2.847556 2.193801 3.471613 4.704943 5.035310 6 7 8 9 10 6 C 0.000000 7 C 2.508010 0.000000 8 C 3.837397 3.014349 0.000000 9 H 3.920314 4.740950 2.697758 0.000000 10 H 3.457503 5.440532 4.661324 2.477129 0.000000 11 H 2.230417 4.733942 5.436344 4.322564 2.491525 12 H 1.104940 2.748680 4.758438 5.024056 4.347151 13 H 2.700547 1.071607 4.083998 5.644616 6.005329 14 H 4.658568 4.082311 1.069874 2.426399 4.755330 15 S 1.887581 3.019497 3.744576 3.793171 3.684158 16 O 2.375894 4.368885 5.152399 4.451416 3.336757 17 O 2.825402 3.694072 2.918915 2.399943 3.030207 18 H 3.491370 1.059561 2.767396 5.004805 6.114482 19 H 4.274177 2.771262 1.055999 3.753573 5.630587 11 12 13 14 15 11 H 0.000000 12 H 2.532588 0.000000 13 H 4.851857 2.488146 0.000000 14 H 5.978786 5.653885 5.150588 0.000000 15 S 3.098004 2.480401 3.372772 4.444744 0.000000 16 O 2.200574 2.668876 4.494284 5.740078 1.651499 17 O 3.673934 3.774482 4.412496 3.272733 1.667047 18 H 5.694942 3.807621 1.822448 3.805070 3.765189 19 H 6.129699 5.037086 3.811032 1.815599 4.206590 16 17 18 19 16 O 0.000000 17 O 2.663924 0.000000 18 H 5.253381 4.147428 0.000000 19 H 5.740409 3.672852 2.173040 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 -0.821037 -0.841618 -0.523580 2 6 0 -1.371045 0.532143 -0.172947 3 6 0 -0.477310 1.658335 -0.319029 4 6 0 0.836710 1.556159 -0.836116 5 6 0 1.368131 0.318250 -1.165389 6 6 0 0.565975 -0.882378 -0.966441 7 6 0 -1.600024 -2.015227 -0.404998 8 6 0 -2.692406 0.706281 0.292421 9 1 0 -0.864104 2.656364 -0.071430 10 1 0 1.435584 2.463976 -0.971758 11 1 0 2.390271 0.244523 -1.580280 12 1 0 1.010573 -1.853399 -1.249888 13 1 0 -1.144617 -2.950058 -0.663912 14 1 0 -3.012323 1.699946 0.526759 15 16 0 0.750488 -0.636862 0.895988 16 8 0 2.339639 -0.374902 0.530709 17 8 0 0.075626 0.855484 1.206642 18 1 0 -2.607348 -2.035027 -0.077010 19 1 0 -3.391923 -0.072855 0.429377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6763761 1.1673602 0.9555688 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 357.7520154352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999461 0.011489 -0.025473 -0.017204 Ang= 3.76 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) = 0.133498226429 A.U. after 18 cycles NFock= 17 Conv=0.41D-08 -V/T= 1.0039 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 -0.003832107 -0.103750052 0.059685529 2 6 0.003628386 -0.103740881 0.041375501 3 6 -0.003491468 0.013911544 -0.053151141 4 6 -0.012546674 0.019828015 0.037703537 5 6 0.013307855 0.024365750 0.032450280 6 6 -0.008096802 -0.006170296 -0.009407850 7 6 0.035302882 0.073731783 0.000167642 8 6 -0.035231344 0.071612294 0.003293203 9 1 -0.000695191 -0.000320034 -0.002844869 10 1 -0.001642259 -0.003395513 -0.002222886 11 1 -0.000089538 -0.005918337 0.002599412 12 1 0.002198839 0.000480497 0.011887300 13 1 -0.003408172 -0.004828877 0.001627213 14 1 0.004554568 -0.004783520 0.000086344 15 16 0.008967749 0.104085254 -0.084679797 16 8 0.022770699 -0.070555081 -0.023065201 17 8 -0.021157709 0.005166740 -0.012962001 18 1 0.003229137 -0.004241278 -0.001160441 19 1 -0.003768852 -0.005478007 -0.001381774 ------------------------------------------------------------------- Cartesian Forces: Max 0.104085254 RMS 0.035550597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093187170 RMS 0.020392409 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.24D-01 DEPred=-4.53D-02 R= 2.74D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-01 DXNew= 5.0454D-01 1.5046D+00 Trust test= 2.74D+00 RLast= 5.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Linear search step of 0.903 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.20984385 RMS(Int)= 0.02899636 Iteration 2 RMS(Cart)= 0.04424626 RMS(Int)= 0.00440409 Iteration 3 RMS(Cart)= 0.00109560 RMS(Int)= 0.00434013 Iteration 4 RMS(Cart)= 0.00000240 RMS(Int)= 0.00434013 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00434013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87379 -0.03066 0.12305 0.00000 0.12804 3.00184 R2 2.75251 0.03515 0.21625 0.00000 0.21642 2.96894 R3 2.67130 -0.07349 -0.15924 0.00000 -0.15924 2.51206 R4 2.73091 0.03972 0.18627 0.00000 0.18988 2.92078 R5 2.66772 -0.07026 -0.16614 0.00000 -0.16614 2.50158 R6 2.67546 0.01252 0.04037 0.00000 0.03804 2.71350 R7 2.07610 -0.00067 -0.00073 0.00000 -0.00073 2.07537 R8 3.42139 0.02028 0.19702 0.00000 0.19667 3.61805 R9 2.62069 -0.01903 0.00287 0.00000 0.00097 2.62167 R10 2.07111 -0.00382 -0.01287 0.00000 -0.01287 2.05824 R11 2.75443 0.01538 0.16108 0.00000 0.16165 2.91608 R12 2.08927 -0.00495 0.01501 0.00000 0.01501 2.10429 R13 2.08803 -0.00185 0.01770 0.00000 0.01770 2.10574 R14 3.56701 0.09319 0.44710 0.00000 0.44545 4.01246 R15 2.02504 0.00313 0.00477 0.00000 0.00477 2.02981 R16 2.00228 0.00519 -0.00572 0.00000 -0.00572 1.99656 R17 2.02177 0.00415 0.00006 0.00000 0.00006 2.02183 R18 1.99555 0.00649 -0.01391 0.00000 -0.01391 1.98164 R19 3.12088 -0.07209 -0.06112 0.00000 -0.06112 3.05976 R20 3.15026 -0.02003 -0.01437 0.00000 -0.01709 3.13317 A1 2.02615 -0.00886 -0.09372 0.00000 -0.09269 1.93346 A2 2.13098 0.00284 0.25113 0.00000 0.25015 2.38113 A3 2.12589 0.00591 -0.15772 0.00000 -0.15832 1.96757 A4 2.04541 -0.00602 -0.06035 0.00000 -0.05600 1.98941 A5 2.12465 0.00149 0.23809 0.00000 0.23571 2.36035 A6 2.11304 0.00447 -0.17790 0.00000 -0.18012 1.93293 A7 2.15876 0.01204 0.11716 0.00000 0.11081 2.26956 A8 2.05717 -0.00931 -0.07579 0.00000 -0.07636 1.98081 A9 1.32650 0.02748 0.13436 0.00000 0.12878 1.45528 A10 2.06535 -0.00397 -0.04508 0.00000 -0.04523 2.02012 A11 1.56311 0.00294 0.02801 0.00000 0.01740 1.58051 A12 1.89699 -0.00991 -0.04037 0.00000 -0.03744 1.85955 A13 2.10225 -0.00770 -0.02137 0.00000 -0.02645 2.07580 A14 2.08584 0.00344 0.01214 0.00000 0.01463 2.10047 A15 2.09509 0.00425 0.00922 0.00000 0.01176 2.10685 A16 2.08516 -0.00445 -0.04849 0.00000 -0.05079 2.03437 A17 2.09774 0.00532 0.01392 0.00000 0.01507 2.11281 A18 2.10027 -0.00086 0.03455 0.00000 0.03565 2.13593 A19 2.14421 0.01195 0.09816 0.00000 0.08994 2.23415 A20 2.07801 -0.00715 -0.04540 0.00000 -0.04872 2.02929 A21 1.35866 0.03448 0.17939 0.00000 0.17381 1.53247 A22 2.05717 -0.00720 -0.06011 0.00000 -0.06296 1.99422 A23 1.54453 -0.00349 -0.01076 0.00000 -0.02047 1.52406 A24 1.90507 -0.00291 -0.00911 0.00000 -0.00759 1.89748 A25 2.05987 0.00760 -0.02188 0.00000 -0.02188 2.03798 A26 2.17169 -0.00502 0.05909 0.00000 0.05909 2.23078 A27 2.05162 -0.00258 -0.03721 0.00000 -0.03721 2.01442 A28 2.05631 0.00782 -0.02641 0.00000 -0.02642 2.02989 A29 2.17946 -0.00526 0.06831 0.00000 0.06831 2.24777 A30 2.04741 -0.00257 -0.04190 0.00000 -0.04190 2.00551 A31 1.46707 0.05211 0.28189 0.00000 0.28013 1.74720 A32 1.83458 -0.02850 -0.11486 0.00000 -0.11361 1.72096 A33 1.86373 -0.00223 -0.06359 0.00000 -0.04171 1.82202 A34 1.94289 0.01449 0.03900 0.00000 0.04133 1.98422 D1 0.00684 0.00174 0.01170 0.00000 0.01259 0.01943 D2 -3.12107 0.00643 0.03357 0.00000 0.03690 -3.08417 D3 3.12938 -0.00441 -0.01940 0.00000 -0.02229 3.10709 D4 0.00146 0.00027 0.00247 0.00000 0.00203 0.00349 D5 -0.07788 -0.02636 -0.13016 0.00000 -0.12871 -0.20659 D6 -3.12396 0.00427 0.02866 0.00000 0.03241 -3.09154 D7 1.32100 -0.01074 -0.06040 0.00000 -0.04622 1.27478 D8 3.08271 -0.02019 -0.10006 0.00000 -0.10741 2.97529 D9 0.03663 0.01044 0.05876 0.00000 0.05371 0.09034 D10 -1.80160 -0.00456 -0.03029 0.00000 -0.02492 -1.82652 D11 -3.13477 0.00193 0.01077 0.00000 0.01170 -3.12307 D12 0.00741 0.00237 0.01188 0.00000 0.01282 0.02023 D13 -0.01332 -0.00473 -0.02189 0.00000 -0.02283 -0.03614 D14 3.12886 -0.00430 -0.02077 0.00000 -0.02171 3.10715 D15 0.06465 0.02322 0.10812 0.00000 0.10778 0.17243 D16 3.13866 0.00102 -0.00439 0.00000 -0.00507 3.13359 D17 -1.32954 0.00418 0.02841 0.00000 0.01599 -1.31355 D18 -3.09052 0.01855 0.08711 0.00000 0.09275 -2.99777 D19 -0.01651 -0.00365 -0.02539 0.00000 -0.02009 -0.03660 D20 1.79847 -0.00050 0.00740 0.00000 0.00096 1.79944 D21 3.13470 -0.00234 -0.01127 0.00000 -0.01149 3.12321 D22 -0.00471 -0.00127 -0.00749 0.00000 -0.00772 -0.01242 D23 0.00731 0.00260 0.01120 0.00000 0.01142 0.01873 D24 -3.13210 0.00367 0.01497 0.00000 0.01520 -3.11690 D25 -0.06614 -0.02391 -0.11128 0.00000 -0.11314 -0.17928 D26 3.07953 -0.01987 -0.10296 0.00000 -0.10455 2.97498 D27 -3.13986 -0.00142 0.00191 0.00000 0.00273 -3.13713 D28 0.00582 0.00261 0.01024 0.00000 0.01132 0.01713 D29 1.20434 0.00911 0.04147 0.00000 0.04431 1.24865 D30 -1.93317 0.01315 0.04980 0.00000 0.05289 -1.88028 D31 1.18457 0.00738 0.08944 0.00000 0.09253 1.27710 D32 -0.99708 0.00074 0.00299 0.00000 0.00041 -0.99667 D33 -3.08971 0.00571 0.04801 0.00000 0.04872 -3.04099 D34 -0.00740 -0.00153 -0.01157 0.00000 -0.01004 -0.01744 D35 3.12872 0.00178 -0.01934 0.00000 -0.01785 3.11087 D36 3.13009 -0.00559 -0.01994 0.00000 -0.01865 3.11144 D37 -0.01698 -0.00228 -0.02771 0.00000 -0.02646 -0.04344 D38 0.08092 0.02732 0.13506 0.00000 0.13630 0.21722 D39 3.12807 -0.00298 -0.02185 0.00000 -0.02160 3.10648 D40 -1.21888 -0.00950 -0.04997 0.00000 -0.04936 -1.26824 D41 -3.05519 0.02398 0.14286 0.00000 0.14429 -2.91090 D42 -0.00804 -0.00632 -0.01406 0.00000 -0.01360 -0.02164 D43 1.92819 -0.01284 -0.04218 0.00000 -0.04136 1.88683 D44 -2.96558 -0.00428 -0.00982 0.00000 -0.00095 -2.96653 D45 -1.11868 0.00740 0.00909 0.00000 0.00919 -1.10949 D46 -0.79944 0.00297 0.06140 0.00000 0.07077 -0.72867 D47 1.04746 0.01465 0.08031 0.00000 0.08091 1.12837 D48 1.27870 -0.00655 -0.00896 0.00000 -0.00484 1.27386 D49 3.12560 0.00513 0.00995 0.00000 0.00530 3.13091 D50 -0.04556 -0.01153 -0.07282 0.00000 -0.06632 -0.11188 D51 1.49467 0.03563 0.18207 0.00000 0.18819 1.68286 Item Value Threshold Converged? Maximum Force 0.093187 0.000450 NO RMS Force 0.020392 0.000300 NO Maximum Displacement 1.075349 0.001800 NO RMS Displacement 0.233148 0.001200 NO Predicted change in Energy=-4.102429D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335156 -0.067159 0.092434 2 6 0 -0.748435 -0.011351 0.041917 3 6 0 -0.172185 1.420896 -0.032384 4 6 0 -0.826530 2.689195 0.126138 5 6 0 -2.212502 2.728125 0.173530 6 6 0 -2.946153 1.378694 0.025162 7 6 0 -3.264872 -1.016661 0.126723 8 6 0 0.223226 -0.909908 0.012499 9 1 0 0.925336 1.450375 -0.058896 10 1 0 -0.241583 3.605323 0.195734 11 1 0 -2.755357 3.688581 0.324538 12 1 0 -4.055404 1.449524 0.104082 13 1 0 -4.288436 -0.691237 0.139685 14 1 0 1.221229 -0.527554 -0.037477 15 16 0 -2.404850 1.423528 -2.027493 16 8 0 -2.681025 2.983885 -2.360174 17 8 0 -0.759112 1.324489 -1.852241 18 1 0 -3.121517 -2.063274 0.144427 19 1 0 0.151248 -1.955976 0.026645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.588505 0.000000 3 C 2.628370 1.545612 0.000000 4 C 3.142383 2.702987 1.435924 0.000000 5 C 2.799149 3.108945 2.431900 1.387328 0.000000 6 C 1.571093 2.600475 2.774886 2.494075 1.543121 7 C 1.329324 2.711142 3.941029 4.436088 3.890128 8 C 2.694797 1.323780 2.364532 3.750792 4.381094 9 H 3.599529 2.224480 1.098237 2.153589 3.395982 10 H 4.228574 3.655255 2.197402 1.089173 2.157426 11 H 3.786294 4.218662 3.455802 2.181401 1.113540 12 H 2.293407 3.615807 3.885721 3.458742 2.244089 13 H 2.051100 3.606024 4.629713 4.838626 4.000336 14 H 3.588413 2.037730 2.395430 3.816747 4.736504 15 S 2.592507 3.014141 2.994205 2.954849 2.565828 16 O 3.929857 4.298416 3.762422 3.115725 2.589321 17 O 2.863976 2.317848 1.914591 2.404361 2.861168 18 H 2.146053 3.138856 4.568289 5.277618 4.876952 19 H 3.123165 2.142715 3.392839 4.748006 5.248780 6 7 8 9 10 6 C 0.000000 7 C 2.418599 0.000000 8 C 3.909325 3.491599 0.000000 9 H 3.873064 4.866062 2.463531 0.000000 10 H 3.507373 5.523384 4.542789 2.463806 0.000000 11 H 2.337008 4.736881 5.487752 4.324823 2.518448 12 H 1.114308 2.589888 4.886919 4.983405 4.381906 13 H 2.469708 1.074129 4.518748 5.639978 5.902592 14 H 4.583097 4.515671 1.069908 2.000053 4.390316 15 S 2.123302 3.366720 4.063652 3.868621 3.792452 16 O 2.887345 4.746567 5.406095 4.544598 3.587440 17 O 2.882834 3.959307 3.071607 2.463594 3.108736 18 H 3.448495 1.056533 3.540475 5.363216 6.358430 19 H 4.551255 3.544320 1.048637 3.494246 5.577719 11 12 13 14 15 11 H 0.000000 12 H 2.598481 0.000000 13 H 4.644062 2.153701 0.000000 14 H 5.806900 5.636642 5.514942 0.000000 15 S 3.284109 2.696038 3.566061 4.573328 0.000000 16 O 2.776653 3.211813 4.726477 5.740445 1.619155 17 O 3.783160 3.835150 4.526263 3.262695 1.658004 18 H 5.766312 3.635040 1.801168 4.609877 4.169968 19 H 6.355952 5.412887 4.617698 1.785878 4.708945 16 17 18 19 16 O 0.000000 17 O 2.589468 0.000000 18 H 5.651625 4.587437 0.000000 19 H 6.174213 3.888498 3.276641 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106086 -1.033298 -0.384446 2 6 0 -1.623297 0.422719 -0.015859 3 6 0 -0.631217 1.551806 -0.376215 4 6 0 0.577842 1.507089 -1.149557 5 6 0 1.099909 0.272801 -1.508245 6 6 0 0.331861 -0.971141 -1.014349 7 6 0 -1.555198 -2.277336 -0.251144 8 6 0 -2.703818 0.916527 0.568111 9 1 0 -1.000150 2.555328 -0.125308 10 1 0 1.080965 2.429002 -1.438069 11 1 0 2.019301 0.197263 -2.131931 12 1 0 0.764070 -1.940611 -1.353475 13 1 0 -0.917193 -3.063115 -0.610663 14 1 0 -2.736990 1.979798 0.682381 15 16 0 1.074430 -0.535899 0.926674 16 8 0 2.599667 -0.131751 0.563384 17 8 0 0.309169 0.915443 1.165334 18 1 0 -2.472177 -2.593593 0.167656 19 1 0 -3.539371 0.405767 0.943099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4746257 1.0187581 0.8656618 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 346.5864297728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997121 0.038690 -0.062236 -0.019468 Ang= 8.70 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) = 0.103000182608 A.U. after 17 cycles NFock= 16 Conv=0.95D-08 -V/T= 1.0030 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 0.045473986 0.065059603 0.009964792 2 6 -0.061518410 0.042531149 0.015688942 3 6 -0.035143017 -0.005011184 -0.054443010 4 6 -0.026679890 -0.015484318 0.022242938 5 6 -0.001553708 -0.059444708 0.017804748 6 6 0.042787704 0.031341829 -0.043497945 7 6 0.015320516 0.002656896 0.000243691 8 6 -0.008763532 -0.005281026 0.002714004 9 1 -0.001359813 -0.000011674 -0.005115532 10 1 0.000862040 -0.002359491 -0.002741340 11 1 0.001214278 -0.017535812 -0.006158333 12 1 0.016162685 -0.002350796 0.003375231 13 1 -0.010630253 -0.006780125 0.001331612 14 1 0.015917839 -0.006184168 -0.000684437 15 16 0.032030352 0.102641345 -0.000451170 16 8 0.007737941 -0.095504843 0.015903115 17 8 -0.031255955 -0.003917296 0.024500788 18 1 0.003493726 -0.009632814 -0.000124655 19 1 -0.004096488 -0.014732569 -0.000553439 ------------------------------------------------------------------- Cartesian Forces: Max 0.102641345 RMS 0.029873700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096624062 RMS 0.018947005 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01326 0.01326 0.01328 0.01328 0.01414 Eigenvalues --- 0.01696 0.01833 0.02075 0.02123 0.02411 Eigenvalues --- 0.02802 0.04164 0.04517 0.04791 0.07067 Eigenvalues --- 0.09327 0.11002 0.12410 0.14491 0.15507 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16464 Eigenvalues --- 0.16569 0.17532 0.18155 0.19481 0.21830 Eigenvalues --- 0.22823 0.24981 0.33003 0.33645 0.33673 Eigenvalues --- 0.33803 0.33843 0.34383 0.36815 0.37202 Eigenvalues --- 0.37230 0.37230 0.37261 0.37692 0.39639 Eigenvalues --- 0.40745 0.43895 0.45278 0.46184 0.47414 Eigenvalues --- 0.87864 RFO step: Lambda=-6.02652689D-02 EMin= 1.32597068D-02 Quartic linear search produced a step of -0.38794. Iteration 1 RMS(Cart)= 0.11146075 RMS(Int)= 0.00616556 Iteration 2 RMS(Cart)= 0.00923064 RMS(Int)= 0.00142254 Iteration 3 RMS(Cart)= 0.00003518 RMS(Int)= 0.00142245 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00142245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00184 -0.07623 -0.04967 -0.10656 -0.15673 2.84511 R2 2.96894 -0.04761 -0.08396 -0.04997 -0.13356 2.83538 R3 2.51206 0.00414 0.06178 -0.03361 0.02817 2.54022 R4 2.92078 -0.02868 -0.07366 -0.02254 -0.09698 2.82380 R5 2.50158 0.01999 0.06445 -0.00764 0.05681 2.55839 R6 2.71350 -0.02050 -0.01476 -0.01641 -0.03108 2.68243 R7 2.07537 -0.00124 0.00028 -0.00245 -0.00217 2.07320 R8 3.61805 -0.02975 -0.07630 -0.06914 -0.14585 3.47220 R9 2.62167 -0.03099 -0.00038 -0.05297 -0.05294 2.56873 R10 2.05824 -0.00170 0.00499 -0.00468 0.00031 2.05855 R11 2.91608 -0.07648 -0.06271 -0.10313 -0.16553 2.75054 R12 2.10429 -0.01655 -0.00582 -0.03117 -0.03699 2.06729 R13 2.10574 -0.01600 -0.00687 -0.02758 -0.03445 2.07129 R14 4.01246 -0.01429 -0.17281 0.01798 -0.15433 3.85813 R15 2.02981 0.00809 -0.00185 0.01323 0.01138 2.04119 R16 1.99656 0.01001 0.00222 0.01001 0.01223 2.00879 R17 2.02183 0.01267 -0.00003 0.02084 0.02081 2.04265 R18 1.98164 0.01497 0.00540 0.01818 0.02358 2.00521 R19 3.05976 -0.09662 0.02371 -0.17799 -0.15428 2.90548 R20 3.13317 -0.04471 0.00663 -0.07338 -0.06678 3.06640 A1 1.93346 0.01296 0.03596 0.01137 0.04680 1.98026 A2 2.38113 -0.03806 -0.09704 -0.02650 -0.12318 2.25795 A3 1.96757 0.02502 0.06142 0.01376 0.07527 2.04284 A4 1.98941 -0.00126 0.02173 -0.01532 0.00474 1.99415 A5 2.36035 -0.03560 -0.09144 -0.02137 -0.11189 2.24846 A6 1.93293 0.03681 0.06987 0.03592 0.10644 2.03937 A7 2.26956 -0.01341 -0.04299 -0.01781 -0.06140 2.20817 A8 1.98081 0.00568 0.02962 -0.00018 0.02947 2.01028 A9 1.45528 0.00480 -0.04996 0.06659 0.02062 1.47590 A10 2.02012 0.00654 0.01755 0.00200 0.01954 2.03966 A11 1.58051 0.00370 -0.00675 0.04559 0.04296 1.62347 A12 1.85955 -0.00567 0.01452 -0.03307 -0.02015 1.83940 A13 2.07580 -0.00473 0.01026 -0.01409 -0.00448 2.07132 A14 2.10047 0.00008 -0.00568 -0.00013 -0.00596 2.09451 A15 2.10685 0.00460 -0.00456 0.01365 0.00890 2.11574 A16 2.03437 0.00626 0.01970 0.00035 0.01946 2.05383 A17 2.11281 0.00502 -0.00585 0.02853 0.02222 2.13503 A18 2.13593 -0.01122 -0.01383 -0.02823 -0.04248 2.09345 A19 2.23415 -0.00319 -0.03489 -0.00736 -0.04237 2.19177 A20 2.02929 0.00016 0.01890 -0.01688 0.00212 2.03141 A21 1.53247 0.00227 -0.06743 0.07415 0.00980 1.54227 A22 1.99422 0.00064 0.02442 -0.00759 0.01583 2.01005 A23 1.52406 0.00648 0.00794 0.03983 0.05177 1.57583 A24 1.89748 0.00007 0.00294 0.01158 0.01312 1.91060 A25 2.03798 0.01457 0.00849 0.03647 0.04496 2.08294 A26 2.23078 -0.00944 -0.02292 -0.00517 -0.02810 2.20268 A27 2.01442 -0.00513 0.01443 -0.03131 -0.01689 1.99753 A28 2.02989 0.01747 0.01025 0.04448 0.05472 2.08461 A29 2.24777 -0.01175 -0.02650 -0.01119 -0.03770 2.21007 A30 2.00551 -0.00572 0.01626 -0.03334 -0.01710 1.98841 A31 1.74720 0.00266 -0.10867 0.07186 -0.03670 1.71051 A32 1.72096 -0.00583 0.04408 -0.02701 0.01635 1.73731 A33 1.82202 0.01192 0.01618 0.05165 0.06302 1.88504 A34 1.98422 0.00189 -0.01603 0.01249 -0.00526 1.97896 D1 0.01943 -0.00007 -0.00488 0.00988 0.00394 0.02337 D2 -3.08417 0.00069 -0.01432 0.03860 0.02110 -3.06307 D3 3.10709 -0.00068 0.00865 -0.02575 -0.01531 3.09178 D4 0.00349 0.00007 -0.00079 0.00296 0.00185 0.00534 D5 -0.20659 -0.01149 0.04993 -0.14587 -0.09689 -0.30348 D6 -3.09154 0.00017 -0.01257 0.01268 -0.00155 -3.09310 D7 1.27478 -0.00109 0.01793 -0.03590 -0.02169 1.25309 D8 2.97529 -0.00900 0.04167 -0.11790 -0.07368 2.90162 D9 0.09034 0.00266 -0.02084 0.04065 0.02166 0.11200 D10 -1.82652 0.00140 0.00967 -0.00793 0.00153 -1.82499 D11 -3.12307 -0.00045 -0.00454 0.00440 -0.00119 -3.12426 D12 0.02023 0.00026 -0.00497 0.01206 0.00604 0.02627 D13 -0.03614 -0.00138 0.00886 -0.03181 -0.02190 -0.05804 D14 3.10715 -0.00066 0.00842 -0.02414 -0.01467 3.09248 D15 0.17243 0.00959 -0.04181 0.12838 0.08588 0.25830 D16 3.13359 0.00228 0.00197 0.01623 0.01846 -3.13113 D17 -1.31355 -0.00190 -0.00620 0.00807 0.00572 -1.30783 D18 -2.99777 0.00760 -0.03598 0.10576 0.06633 -2.93144 D19 -0.03660 0.00029 0.00780 -0.00638 -0.00109 -0.03769 D20 1.79944 -0.00389 -0.00037 -0.01455 -0.01382 1.78562 D21 3.12321 -0.00069 0.00446 -0.01414 -0.00934 3.11387 D22 -0.01242 0.00003 0.00299 -0.00341 -0.00007 -0.01250 D23 0.01873 0.00058 -0.00443 0.01467 0.00990 0.02863 D24 -3.11690 0.00130 -0.00590 0.02540 0.01917 -3.09773 D25 -0.17928 -0.01027 0.04389 -0.13561 -0.09041 -0.26969 D26 2.97498 -0.00597 0.04056 -0.08483 -0.04288 2.93210 D27 -3.13713 -0.00269 -0.00106 -0.02116 -0.02265 3.12341 D28 0.01713 0.00161 -0.00439 0.02963 0.02488 0.04201 D29 1.24865 0.00065 -0.01719 -0.00770 -0.02664 1.22201 D30 -1.88028 0.00495 -0.02052 0.04308 0.02089 -1.85939 D31 1.27710 -0.00619 -0.03590 0.00287 -0.03415 1.24295 D32 -0.99667 0.00830 -0.00016 0.03312 0.03332 -0.96335 D33 -3.04099 0.00107 -0.01890 0.02096 0.00180 -3.03919 D34 -0.01744 0.00016 0.00389 -0.00593 -0.00245 -0.01989 D35 3.11087 0.00476 0.00692 0.04822 0.05595 -3.11637 D36 3.11144 -0.00419 0.00723 -0.05701 -0.05069 3.06075 D37 -0.04344 0.00040 0.01026 -0.00286 0.00770 -0.03573 D38 0.21722 0.01092 -0.05287 0.15033 0.09656 0.31378 D39 3.10648 -0.00058 0.00838 -0.00670 0.00068 3.10716 D40 -1.26824 0.00255 0.01915 0.02361 0.04269 -1.22555 D41 -2.91090 0.00613 -0.05598 0.09493 0.03909 -2.87181 D42 -0.02164 -0.00538 0.00528 -0.06211 -0.05679 -0.07843 D43 1.88683 -0.00224 0.01605 -0.03179 -0.01478 1.87205 D44 -2.96653 -0.00401 0.00037 -0.02820 -0.02959 -2.99612 D45 -1.10949 0.00757 -0.00357 0.03426 0.03124 -1.07825 D46 -0.72867 -0.00797 -0.02745 -0.04566 -0.07555 -0.80422 D47 1.12837 0.00361 -0.03139 0.01680 -0.01472 1.11365 D48 1.27386 -0.00501 0.00188 -0.03850 -0.03734 1.23652 D49 3.13091 0.00657 -0.00206 0.02395 0.02349 -3.12879 D50 -0.11188 0.00087 0.02573 -0.01676 0.00724 -0.10464 D51 1.68286 0.00449 -0.07301 0.06199 -0.01218 1.67068 Item Value Threshold Converged? Maximum Force 0.096624 0.000450 NO RMS Force 0.018947 0.000300 NO Maximum Displacement 0.594781 0.001800 NO RMS Displacement 0.116461 0.001200 NO Predicted change in Energy=-5.079848D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282901 0.070110 0.080552 2 6 0 -0.778194 0.092765 0.034979 3 6 0 -0.188035 1.460772 -0.079812 4 6 0 -0.858702 2.691589 0.144279 5 6 0 -2.217396 2.696113 0.185099 6 6 0 -2.904443 1.431205 -0.030606 7 6 0 -3.118814 -0.981527 0.128068 8 6 0 0.086521 -0.948901 0.025687 9 1 0 0.907628 1.494215 -0.124622 10 1 0 -0.288305 3.616274 0.223401 11 1 0 -2.795247 3.613514 0.330781 12 1 0 -3.997046 1.475481 0.044556 13 1 0 -4.185185 -0.809958 0.140024 14 1 0 1.148557 -0.757226 -0.035406 15 16 0 -2.356038 1.456848 -1.997043 16 8 0 -2.718559 2.919691 -2.301364 17 8 0 -0.744850 1.364107 -1.828152 18 1 0 -2.837576 -2.006021 0.164070 19 1 0 -0.163497 -1.979556 0.060359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505568 0.000000 3 C 2.519547 1.494291 0.000000 4 C 2.984050 2.602367 1.419479 0.000000 5 C 2.628900 2.978466 2.390512 1.359315 0.000000 6 C 1.500417 2.513296 2.717014 2.409192 1.455525 7 C 1.344228 2.577067 3.820668 4.312789 3.786931 8 C 2.579836 1.353841 2.427558 3.763067 4.315040 9 H 3.499949 2.198074 1.097089 2.150798 3.362478 10 H 4.071129 3.562388 2.179032 1.089337 2.137651 11 H 3.588986 4.068375 3.405941 2.152890 1.093965 12 H 2.216903 3.503285 3.811069 3.367205 2.162603 13 H 2.096841 3.526122 4.602363 4.829735 4.020791 14 H 3.531690 2.107085 2.589974 3.994458 4.827402 15 S 2.498958 2.911945 2.894136 2.889958 2.513313 16 O 3.739443 4.149100 3.669781 3.080953 2.546302 17 O 2.771855 2.255810 1.837411 2.380263 2.827686 18 H 2.150572 2.943233 4.370148 5.097437 4.742903 19 H 2.948459 2.161715 3.443270 4.723340 5.108419 6 7 8 9 10 6 C 0.000000 7 C 2.427429 0.000000 8 C 3.822818 3.207136 0.000000 9 H 3.813750 4.733433 2.581788 0.000000 10 H 3.418073 5.400060 4.584802 2.460591 0.000000 11 H 2.214722 4.610877 5.404933 4.290699 2.509242 12 H 1.096080 2.610585 4.749053 4.907627 4.285993 13 H 2.586934 1.080151 4.275494 5.596070 5.897809 14 H 4.606089 4.276388 1.080922 2.266052 4.610754 15 S 2.041636 3.323191 3.980597 3.762827 3.724112 16 O 2.721486 4.613226 5.315040 4.463118 3.572926 17 O 2.810607 3.868398 3.078620 2.376894 3.080512 18 H 3.443384 1.063004 3.112393 5.134350 6.173532 19 H 4.376569 3.120024 1.061113 3.639864 5.599596 11 12 13 14 15 11 H 0.000000 12 H 2.469298 0.000000 13 H 4.640627 2.295156 0.000000 14 H 5.898394 5.609688 5.336887 0.000000 15 S 3.203572 2.619424 3.612650 4.586101 0.000000 16 O 2.723134 3.037040 4.692723 5.797316 1.537512 17 O 3.731615 3.754493 4.520639 3.361396 1.622668 18 H 5.622166 3.671445 1.801997 4.181929 4.110200 19 H 6.187218 5.160778 4.189067 1.795758 4.566071 16 17 18 19 16 O 0.000000 17 O 2.557206 0.000000 18 H 5.509553 4.439168 0.000000 19 H 6.009052 3.883880 2.676221 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.032384 -0.916752 -0.429665 2 6 0 -1.526553 0.453072 -0.047419 3 6 0 -0.551533 1.553751 -0.313406 4 6 0 0.609448 1.475635 -1.126388 5 6 0 1.076520 0.249180 -1.480492 6 6 0 0.364279 -0.916447 -0.977918 7 6 0 -1.628983 -2.111670 -0.277378 8 6 0 -2.692333 0.799461 0.547440 9 1 0 -0.892284 2.557581 -0.030887 10 1 0 1.139987 2.384635 -1.407286 11 1 0 1.978704 0.119012 -2.085372 12 1 0 0.755255 -1.883075 -1.315794 13 1 0 -1.114403 -3.005100 -0.599424 14 1 0 -2.882938 1.838115 0.778221 15 16 0 1.042227 -0.530085 0.908716 16 8 0 2.515137 -0.264406 0.556728 17 8 0 0.321892 0.901076 1.165520 18 1 0 -2.593570 -2.283877 0.134807 19 1 0 -3.473387 0.143316 0.839656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5811870 1.0540733 0.9144064 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 352.1952144885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.008871 0.004071 0.010134 Ang= -1.61 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) = 0.375406657628E-01 A.U. after 17 cycles NFock= 16 Conv=0.22D-08 -V/T= 1.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008152095 0.005705469 0.015605750 2 6 -0.006557802 -0.013579688 0.018339348 3 6 -0.006868086 -0.008119612 -0.054943699 4 6 0.001709680 0.009638606 0.022257597 5 6 -0.008741620 -0.013398595 0.022886381 6 6 0.008365642 0.004543430 -0.029969112 7 6 0.010065260 0.010326980 0.000888869 8 6 -0.015031002 0.020067710 0.001562100 9 1 0.000255009 -0.000044915 -0.004754665 10 1 0.001645538 -0.000511352 -0.000794734 11 1 -0.000976470 -0.002621379 -0.002167262 12 1 0.000399064 -0.001858126 0.003610319 13 1 -0.003052919 -0.004735084 0.000922046 14 1 0.003150265 -0.003681787 0.000270314 15 16 0.012305725 0.065910757 -0.016055792 16 8 0.005902941 -0.053314722 0.000543235 17 8 -0.009371269 -0.001990996 0.021687122 18 1 0.003548337 -0.005731251 0.000056030 19 1 -0.004900388 -0.006605441 0.000056154 ------------------------------------------------------------------- Cartesian Forces: Max 0.065910757 RMS 0.016572857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052224847 RMS 0.008934370 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.55D-02 DEPred=-5.08D-02 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 5.63D-01 DXNew= 8.4853D-01 1.6876D+00 Trust test= 1.29D+00 RLast= 5.63D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01326 0.01326 0.01328 0.01329 0.01417 Eigenvalues --- 0.01753 0.01900 0.02081 0.02126 0.02425 Eigenvalues --- 0.02756 0.04180 0.04523 0.04812 0.06975 Eigenvalues --- 0.08964 0.10928 0.12399 0.14396 0.14870 Eigenvalues --- 0.15870 0.15972 0.15991 0.16000 0.16030 Eigenvalues --- 0.16522 0.16956 0.17375 0.19352 0.21746 Eigenvalues --- 0.22548 0.24997 0.31743 0.33628 0.33658 Eigenvalues --- 0.33801 0.33858 0.34189 0.34895 0.36749 Eigenvalues --- 0.37219 0.37230 0.37238 0.37447 0.38177 Eigenvalues --- 0.39548 0.42982 0.45110 0.46490 0.47597 Eigenvalues --- 0.90517 RFO step: Lambda=-2.68671779D-02 EMin= 1.32616729D-02 Quartic linear search produced a step of 0.45717. Iteration 1 RMS(Cart)= 0.08273534 RMS(Int)= 0.00483288 Iteration 2 RMS(Cart)= 0.00559826 RMS(Int)= 0.00208085 Iteration 3 RMS(Cart)= 0.00002711 RMS(Int)= 0.00208073 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00208073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84511 -0.02665 -0.07165 -0.00449 -0.07527 2.76984 R2 2.83538 -0.00489 -0.06106 0.00953 -0.05119 2.78419 R3 2.54022 -0.00639 0.01288 -0.00071 0.01216 2.55239 R4 2.82380 0.00159 -0.04434 0.01764 -0.02633 2.79747 R5 2.55839 -0.01826 0.02597 -0.05161 -0.02564 2.53275 R6 2.68243 0.00865 -0.01421 0.03644 0.02196 2.70438 R7 2.07320 0.00045 -0.00099 0.00262 0.00163 2.07483 R8 3.47220 -0.01942 -0.06668 -0.11210 -0.17950 3.29270 R9 2.56873 0.00476 -0.02420 0.03563 0.01197 2.58070 R10 2.05855 0.00037 0.00014 0.00318 0.00332 2.06187 R11 2.75054 -0.00986 -0.07568 0.00822 -0.06665 2.68390 R12 2.06729 -0.00197 -0.01691 0.00525 -0.01166 2.05564 R13 2.07129 -0.00023 -0.01575 0.01039 -0.00536 2.06593 R14 3.85813 0.01318 -0.07055 0.04587 -0.02482 3.83331 R15 2.04119 0.00227 0.00520 0.00285 0.00806 2.04924 R16 2.00879 0.00646 0.00559 0.00868 0.01427 2.02305 R17 2.04265 0.00243 0.00952 0.00025 0.00976 2.05241 R18 2.00521 0.00757 0.01078 0.00841 0.01918 2.02440 R19 2.90548 -0.05222 -0.07053 -0.10286 -0.17339 2.73208 R20 3.06640 -0.01334 -0.03053 -0.02801 -0.05997 3.00643 A1 1.98026 0.00509 0.02139 0.00396 0.02179 2.00205 A2 2.25795 -0.02079 -0.05631 -0.00470 -0.05942 2.19853 A3 2.04284 0.01554 0.03441 -0.00025 0.03578 2.07862 A4 1.99415 0.00317 0.00216 0.00760 0.00614 2.00029 A5 2.24846 -0.01798 -0.05115 0.00698 -0.04248 2.20598 A6 2.03937 0.01467 0.04866 -0.01590 0.03399 2.07335 A7 2.20817 -0.00673 -0.02807 -0.03484 -0.07055 2.13762 A8 2.01028 0.00245 0.01347 0.00570 0.01850 2.02878 A9 1.47590 0.00517 0.00943 0.05252 0.06740 1.54330 A10 2.03966 0.00245 0.00893 0.00867 0.01700 2.05666 A11 1.62347 0.00384 0.01964 0.05176 0.07571 1.69919 A12 1.83940 -0.00303 -0.00921 -0.03049 -0.04208 1.79732 A13 2.07132 -0.00558 -0.00205 -0.01295 -0.01995 2.05136 A14 2.09451 0.00101 -0.00272 -0.00367 -0.00497 2.08954 A15 2.11574 0.00433 0.00407 0.01457 0.02010 2.13584 A16 2.05383 0.00106 0.00890 0.00416 0.00864 2.06247 A17 2.13503 0.00169 0.01016 -0.00048 0.00982 2.14485 A18 2.09345 -0.00297 -0.01942 -0.00612 -0.02527 2.06817 A19 2.19177 -0.00290 -0.01937 -0.03174 -0.05986 2.13191 A20 2.03141 -0.00128 0.00097 -0.01766 -0.01902 2.01239 A21 1.54227 0.00499 0.00448 0.04365 0.05198 1.59425 A22 2.01005 0.00072 0.00724 0.01354 0.01619 2.02623 A23 1.57583 0.00247 0.02367 0.04162 0.06920 1.64503 A24 1.91060 0.00221 0.00600 0.01386 0.01758 1.92818 A25 2.08294 0.00834 0.02055 0.02102 0.04156 2.12450 A26 2.20268 -0.00609 -0.01285 0.00230 -0.01057 2.19211 A27 1.99753 -0.00225 -0.00772 -0.02338 -0.03112 1.96642 A28 2.08461 0.00784 0.02502 0.01247 0.03746 2.12208 A29 2.21007 -0.00713 -0.01723 0.00000 -0.01725 2.19282 A30 1.98841 -0.00072 -0.00782 -0.01229 -0.02013 1.96828 A31 1.71051 0.01315 -0.01678 0.08341 0.06568 1.77618 A32 1.73731 -0.00669 0.00747 -0.01661 -0.01156 1.72575 A33 1.88504 0.00902 0.02881 0.06182 0.08998 1.97502 A34 1.97896 0.00977 -0.00240 0.04264 0.03791 2.01688 D1 0.02337 -0.00046 0.00180 -0.00797 -0.00759 0.01578 D2 -3.06307 0.00210 0.00965 0.02275 0.02966 -3.03341 D3 3.09178 -0.00235 -0.00700 -0.02487 -0.03167 3.06012 D4 0.00534 0.00020 0.00084 0.00585 0.00558 0.01092 D5 -0.30348 -0.01260 -0.04429 -0.12766 -0.17157 -0.47505 D6 -3.09310 -0.00099 -0.00071 -0.00845 -0.01152 -3.10462 D7 1.25309 -0.00587 -0.00991 -0.04398 -0.05481 1.19828 D8 2.90162 -0.00937 -0.03368 -0.11277 -0.14501 2.75660 D9 0.11200 0.00225 0.00990 0.00644 0.01504 0.12704 D10 -1.82499 -0.00264 0.00070 -0.02908 -0.02825 -1.85324 D11 -3.12426 0.00056 -0.00054 0.00369 0.00265 -3.12160 D12 0.02627 0.00108 0.00276 0.01190 0.01417 0.04043 D13 -0.05804 -0.00182 -0.01001 -0.01357 -0.02309 -0.08113 D14 3.09248 -0.00130 -0.00671 -0.00537 -0.01158 3.08090 D15 0.25830 0.01217 0.03926 0.13591 0.17316 0.43146 D16 -3.13113 0.00379 0.00844 0.03831 0.04705 -3.08408 D17 -1.30783 0.00288 0.00262 0.02895 0.03376 -1.27407 D18 -2.93144 0.00888 0.03032 0.10975 0.13645 -2.79498 D19 -0.03769 0.00050 -0.00050 0.01215 0.01035 -0.02734 D20 1.78562 -0.00040 -0.00632 0.00280 -0.00295 1.78267 D21 3.11387 -0.00120 -0.00427 -0.00616 -0.01042 3.10345 D22 -0.01250 -0.00124 -0.00003 -0.02103 -0.02104 -0.03354 D23 0.02863 0.00175 0.00452 0.02459 0.02910 0.05773 D24 -3.09773 0.00171 0.00876 0.00972 0.01847 -3.07926 D25 -0.26969 -0.01138 -0.04133 -0.12716 -0.16509 -0.43477 D26 2.93210 -0.00705 -0.01960 -0.08937 -0.10655 2.82556 D27 3.12341 -0.00285 -0.01036 -0.02762 -0.03701 3.08640 D28 0.04201 0.00148 0.01137 0.01017 0.02153 0.06354 D29 1.22201 -0.00207 -0.01218 -0.02337 -0.03665 1.18536 D30 -1.85939 0.00226 0.00955 0.01442 0.02189 -1.83750 D31 1.24295 -0.00375 -0.01561 -0.01437 -0.02819 1.21476 D32 -0.96335 0.00334 0.01523 0.02499 0.03918 -0.92417 D33 -3.03919 0.00007 0.00082 0.00450 0.00561 -3.03358 D34 -0.01989 -0.00050 -0.00112 -0.01389 -0.01496 -0.03485 D35 -3.11637 0.00496 0.02558 0.04900 0.07502 -3.04135 D36 3.06075 -0.00500 -0.02318 -0.05282 -0.07611 2.98464 D37 -0.03573 0.00046 0.00352 0.01006 0.01387 -0.02186 D38 0.31378 0.01261 0.04414 0.14427 0.18554 0.49931 D39 3.10716 0.00078 0.00031 0.02095 0.01796 3.12511 D40 -1.22555 0.00465 0.01952 0.06025 0.07948 -1.14607 D41 -2.87181 0.00741 0.01787 0.08309 0.10049 -2.77132 D42 -0.07843 -0.00442 -0.02596 -0.04023 -0.06709 -0.14552 D43 1.87205 -0.00055 -0.00676 -0.00093 -0.00557 1.86648 D44 -2.99612 -0.00405 -0.01353 -0.05616 -0.06922 -3.06533 D45 -1.07825 0.00691 0.01428 0.02352 0.03838 -1.03987 D46 -0.80422 -0.00709 -0.03454 -0.08985 -0.12523 -0.92945 D47 1.11365 0.00386 -0.00673 -0.01017 -0.01763 1.09602 D48 1.23652 -0.00493 -0.01707 -0.05610 -0.07320 1.16332 D49 -3.12879 0.00602 0.01074 0.02358 0.03439 -3.09440 D50 -0.10464 -0.00282 0.00331 -0.01095 -0.00823 -0.11287 D51 1.67068 0.01106 -0.00557 0.08768 0.08287 1.75355 Item Value Threshold Converged? Maximum Force 0.052225 0.000450 NO RMS Force 0.008934 0.000300 NO Maximum Displacement 0.301733 0.001800 NO RMS Displacement 0.083486 0.001200 NO Predicted change in Energy=-2.846381D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.262205 0.132510 0.075014 2 6 0 -0.797249 0.136475 0.027341 3 6 0 -0.190426 1.472695 -0.166942 4 6 0 -0.858990 2.681851 0.205889 5 6 0 -2.223400 2.658267 0.258983 6 6 0 -2.887649 1.455080 -0.099129 7 6 0 -3.050365 -0.961523 0.153688 8 6 0 0.001780 -0.939479 0.041890 9 1 0 0.902990 1.500011 -0.262830 10 1 0 -0.285485 3.602329 0.325481 11 1 0 -2.822872 3.547191 0.442689 12 1 0 -3.978564 1.468890 -0.029141 13 1 0 -4.132022 -0.885340 0.166576 14 1 0 1.081430 -0.847322 -0.031925 15 16 0 -2.300022 1.530517 -2.039186 16 8 0 -2.731326 2.854933 -2.426624 17 8 0 -0.727437 1.422599 -1.823789 18 1 0 -2.707103 -1.972905 0.226921 19 1 0 -0.323167 -1.957283 0.119946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465737 0.000000 3 C 2.479296 1.480359 0.000000 4 C 2.912950 2.552377 1.431097 0.000000 5 C 2.532745 2.906372 2.391648 1.365647 0.000000 6 C 1.473328 2.474770 2.698133 2.390285 1.420258 7 C 1.350665 2.509601 3.769280 4.251944 3.714544 8 C 2.505172 1.340275 2.428814 3.725836 4.235840 9 H 3.464485 2.198691 1.097953 2.172790 3.374636 10 H 4.001225 3.516096 2.187889 1.091096 2.156662 11 H 3.479882 3.988564 3.406605 2.159102 1.087796 12 H 2.177762 3.449534 3.790645 3.355332 2.139680 13 H 2.130873 3.490589 4.605187 4.841399 4.025982 14 H 3.485886 2.121510 2.649212 4.034457 4.826560 15 S 2.534896 2.910706 2.821176 2.905600 2.561108 16 O 3.726910 4.141571 3.670547 3.235078 2.740283 17 O 2.761394 2.255143 1.742421 2.392199 2.846528 18 H 2.157263 2.852519 4.284968 5.008265 4.656474 19 H 2.851162 2.148757 3.444514 4.670767 4.993348 6 7 8 9 10 6 C 0.000000 7 C 2.435233 0.000000 8 C 3.755343 3.054271 0.000000 9 H 3.794439 4.675645 2.618424 0.000000 10 H 3.400328 5.338803 4.559711 2.485624 0.000000 11 H 2.162104 4.523691 5.316908 4.309380 2.540691 12 H 1.093245 2.608043 4.652787 4.887244 4.279737 13 H 2.663950 1.084414 4.136037 5.587991 5.912722 14 H 4.589026 4.137539 1.086088 2.365402 4.668574 15 S 2.028501 3.403230 3.966113 3.662739 3.733955 16 O 2.720526 4.617915 5.287816 4.441405 3.756970 17 O 2.764421 3.871750 3.097084 2.258512 3.092880 18 H 3.448186 1.070554 2.905212 5.033267 6.079242 19 H 4.274200 2.903496 1.071265 3.688206 5.563538 11 12 13 14 15 11 H 0.000000 12 H 2.424373 0.000000 13 H 4.630059 2.367331 0.000000 14 H 5.897506 5.564925 5.217369 0.000000 15 S 3.240378 2.619462 3.749397 4.595371 0.000000 16 O 2.953059 3.037210 4.761962 5.829098 1.445756 17 O 3.747220 3.713857 4.569392 3.411058 1.590932 18 H 5.525525 3.678061 1.793553 3.960672 4.192245 19 H 6.054084 5.012267 3.957097 1.796656 4.553521 16 17 18 19 16 O 0.000000 17 O 2.535855 0.000000 18 H 5.509075 4.433276 0.000000 19 H 5.953291 3.919840 2.386387 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035128 -0.874327 -0.409333 2 6 0 -1.495715 0.457180 -0.005188 3 6 0 -0.513319 1.542454 -0.225511 4 6 0 0.521644 1.453935 -1.209917 5 6 0 0.930268 0.206276 -1.585902 6 6 0 0.335658 -0.914651 -0.947864 7 6 0 -1.704932 -2.033508 -0.230568 8 6 0 -2.647398 0.745386 0.616824 9 1 0 -0.808800 2.542100 0.119306 10 1 0 1.027506 2.360376 -1.546011 11 1 0 1.769508 0.036763 -2.256902 12 1 0 0.676120 -1.896977 -1.285956 13 1 0 -1.289680 -2.985814 -0.541428 14 1 0 -2.895689 1.760527 0.912507 15 16 0 1.115308 -0.481762 0.874105 16 8 0 2.523544 -0.359249 0.570670 17 8 0 0.403723 0.919940 1.118937 18 1 0 -2.680160 -2.129646 0.200444 19 1 0 -3.408348 0.038867 0.880252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6077317 1.0477949 0.9294968 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.7737403225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999797 0.003689 -0.019126 0.005059 Ang= 2.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.740790521093E-02 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 1.0002 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 -0.017299649 -0.022463129 0.011940947 2 6 0.008241602 -0.015663144 0.015767950 3 6 -0.002137301 0.004892631 -0.051159276 4 6 -0.002978733 0.012323292 0.015593554 5 6 0.012251362 0.015264963 0.015619323 6 6 -0.010428554 -0.008412971 -0.023222890 7 6 0.005000220 0.009816577 0.001665349 8 6 0.002695962 0.001486108 0.002119301 9 1 -0.000385097 0.000770941 -0.003003900 10 1 -0.000776908 -0.002517255 0.001468408 11 1 0.000161286 0.002581044 0.001889761 12 1 -0.003896709 -0.000331045 0.000736453 13 1 0.001467085 -0.001298298 0.000264991 14 1 -0.000604432 -0.001796986 0.000336187 15 16 0.004014087 0.002683921 -0.006382245 16 8 -0.007595865 0.007526412 -0.008865213 17 8 0.012331112 0.000033845 0.024678936 18 1 0.003164904 -0.001932786 0.000213244 19 1 -0.003224372 -0.002964118 0.000339119 ------------------------------------------------------------------- Cartesian Forces: Max 0.051159276 RMS 0.011196647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024736046 RMS 0.006004055 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.01D-02 DEPred=-2.85D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.32D-01 DXNew= 1.4270D+00 1.8971D+00 Trust test= 1.06D+00 RLast= 6.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01326 0.01327 0.01328 0.01329 0.01401 Eigenvalues --- 0.01782 0.01917 0.02094 0.02139 0.02483 Eigenvalues --- 0.02689 0.03383 0.04635 0.04983 0.06611 Eigenvalues --- 0.08433 0.10725 0.11990 0.14103 0.14399 Eigenvalues --- 0.15512 0.15858 0.15873 0.16000 0.16010 Eigenvalues --- 0.16016 0.16502 0.16853 0.19026 0.21546 Eigenvalues --- 0.22500 0.24883 0.33037 0.33649 0.33693 Eigenvalues --- 0.33803 0.33893 0.34739 0.36733 0.37198 Eigenvalues --- 0.37230 0.37234 0.37392 0.37853 0.39372 Eigenvalues --- 0.40518 0.44830 0.45872 0.46662 0.55803 Eigenvalues --- 0.87298 RFO step: Lambda=-1.83937363D-02 EMin= 1.32641028D-02 Quartic linear search produced a step of 0.41235. Iteration 1 RMS(Cart)= 0.08036182 RMS(Int)= 0.00596745 Iteration 2 RMS(Cart)= 0.00675903 RMS(Int)= 0.00290023 Iteration 3 RMS(Cart)= 0.00004226 RMS(Int)= 0.00290009 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00290009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76984 0.00648 -0.03104 0.03435 0.00493 2.77477 R2 2.78419 0.01566 -0.02111 0.02675 0.00621 2.79039 R3 2.55239 -0.01083 0.00502 -0.01374 -0.00873 2.54366 R4 2.79747 0.01904 -0.01086 0.03765 0.02756 2.82503 R5 2.53275 0.00198 -0.01057 0.03960 0.02903 2.56178 R6 2.70438 0.01353 0.00905 0.02264 0.03195 2.73634 R7 2.07483 -0.00010 0.00067 -0.00105 -0.00038 2.07445 R8 3.29270 -0.01969 -0.07402 -0.15425 -0.22923 3.06347 R9 2.58070 -0.00166 0.00493 -0.01404 -0.00767 2.57302 R10 2.06187 -0.00237 0.00137 -0.00885 -0.00748 2.05440 R11 2.68390 0.02474 -0.02748 0.04452 0.01810 2.70200 R12 2.05564 0.00234 -0.00481 0.00307 -0.00174 2.05390 R13 2.06593 0.00393 -0.00221 0.00742 0.00521 2.07114 R14 3.83331 0.01105 -0.01023 0.00963 -0.00154 3.83177 R15 2.04924 -0.00155 0.00332 -0.00317 0.00016 2.04940 R16 2.02305 0.00286 0.00588 0.00526 0.01114 2.03419 R17 2.05241 -0.00078 0.00403 0.00091 0.00494 2.05735 R18 2.02440 0.00382 0.00791 0.00925 0.01716 2.04156 R19 2.73208 0.01154 -0.07150 0.03129 -0.04021 2.69187 R20 3.00643 0.00919 -0.02473 0.00915 -0.01858 2.98784 A1 2.00205 -0.00130 0.00899 -0.00615 -0.00292 1.99913 A2 2.19853 -0.00863 -0.02450 -0.01050 -0.03212 2.16641 A3 2.07862 0.00980 0.01475 0.01690 0.03448 2.11310 A4 2.00029 -0.00100 0.00253 -0.01438 -0.01751 1.98278 A5 2.20598 -0.00783 -0.01752 -0.00622 -0.02089 2.18509 A6 2.07335 0.00866 0.01401 0.01953 0.03582 2.10917 A7 2.13762 -0.00158 -0.02909 -0.03220 -0.07456 2.06307 A8 2.02878 -0.00047 0.00763 0.00301 0.00894 2.03772 A9 1.54330 0.00699 0.02779 0.06962 0.10357 1.64687 A10 2.05666 -0.00051 0.00701 -0.00649 -0.00094 2.05572 A11 1.69919 0.00158 0.03122 0.04585 0.08349 1.78267 A12 1.79732 -0.00177 -0.01735 -0.02208 -0.04271 1.75462 A13 2.05136 0.00051 -0.00823 -0.00166 -0.01631 2.03506 A14 2.08954 -0.00047 -0.00205 -0.00091 -0.00056 2.08899 A15 2.13584 -0.00029 0.00829 0.00043 0.01128 2.14712 A16 2.06247 -0.00097 0.00356 -0.00181 -0.00402 2.05845 A17 2.14485 -0.00179 0.00405 -0.01196 -0.00600 2.13886 A18 2.06817 0.00246 -0.01042 0.01207 0.00320 2.07138 A19 2.13191 -0.00318 -0.02468 -0.03649 -0.07298 2.05893 A20 2.01239 -0.00209 -0.00784 -0.00897 -0.01961 1.99278 A21 1.59425 0.00698 0.02143 0.05107 0.07726 1.67151 A22 2.02623 0.00190 0.00667 0.00532 0.00754 2.03378 A23 1.64503 -0.00232 0.02853 0.01844 0.05229 1.69732 A24 1.92818 0.00170 0.00725 0.00579 0.01018 1.93836 A25 2.12450 0.00325 0.01714 0.01375 0.03087 2.15537 A26 2.19211 -0.00403 -0.00436 -0.00946 -0.01383 2.17828 A27 1.96642 0.00078 -0.01283 -0.00437 -0.01722 1.94919 A28 2.12208 0.00386 0.01545 0.02099 0.03643 2.15850 A29 2.19282 -0.00413 -0.00711 -0.00978 -0.01690 2.17592 A30 1.96828 0.00027 -0.00830 -0.01121 -0.01952 1.94876 A31 1.77618 0.00778 0.02708 0.02809 0.05456 1.83074 A32 1.72575 -0.00523 -0.00477 -0.01686 -0.02548 1.70027 A33 1.97502 0.00405 0.03710 0.04602 0.08282 2.05784 A34 2.01688 0.00844 0.01563 0.03158 0.04528 2.06216 D1 0.01578 -0.00065 -0.00313 -0.01832 -0.02209 -0.00631 D2 -3.03341 0.00105 0.01223 -0.00554 0.00425 -3.02917 D3 3.06012 -0.00161 -0.01306 -0.01432 -0.02653 3.03359 D4 0.01092 0.00009 0.00230 -0.00154 -0.00019 0.01073 D5 -0.47505 -0.00767 -0.07075 -0.09106 -0.15824 -0.63329 D6 -3.10462 -0.00116 -0.00475 -0.00874 -0.01469 -3.11931 D7 1.19828 -0.00627 -0.02260 -0.04005 -0.06222 1.13607 D8 2.75660 -0.00573 -0.05980 -0.09322 -0.15003 2.60657 D9 0.12704 0.00078 0.00620 -0.01090 -0.00648 0.12056 D10 -1.85324 -0.00432 -0.01165 -0.04221 -0.05401 -1.90725 D11 -3.12160 0.00062 0.00109 -0.00315 -0.00246 -3.12406 D12 0.04043 0.00087 0.00584 0.00209 0.00753 0.04796 D13 -0.08113 -0.00100 -0.00952 -0.00023 -0.00936 -0.09049 D14 3.08090 -0.00074 -0.00478 0.00500 0.00063 3.08152 D15 0.43146 0.01023 0.07140 0.12983 0.19702 0.62848 D16 -3.08408 0.00250 0.01940 0.02241 0.04077 -3.04331 D17 -1.27407 0.00398 0.01392 0.03285 0.04775 -1.22632 D18 -2.79498 0.00777 0.05627 0.11680 0.16888 -2.62610 D19 -0.02734 0.00004 0.00427 0.00938 0.01263 -0.01471 D20 1.78267 0.00152 -0.00121 0.01981 0.01961 1.80228 D21 3.10345 -0.00097 -0.00429 -0.00696 -0.01110 3.09235 D22 -0.03354 -0.00112 -0.00868 -0.00657 -0.01509 -0.04863 D23 0.05773 0.00130 0.01200 0.00796 0.01980 0.07753 D24 -3.07926 0.00115 0.00762 0.00835 0.01581 -3.06345 D25 -0.43477 -0.00987 -0.06807 -0.12888 -0.19212 -0.62689 D26 2.82556 -0.00749 -0.04393 -0.10929 -0.14994 2.67562 D27 3.08640 -0.00202 -0.01526 -0.02163 -0.03602 3.05038 D28 0.06354 0.00035 0.00888 -0.00205 0.00616 0.06970 D29 1.18536 -0.00074 -0.01511 -0.02126 -0.03644 1.14892 D30 -1.83750 0.00163 0.00903 -0.00168 0.00574 -1.83176 D31 1.21476 0.00034 -0.01162 -0.00190 -0.01047 1.20429 D32 -0.92417 0.00091 0.01615 0.01889 0.03264 -0.89153 D33 -3.03358 0.00141 0.00231 0.01632 0.01858 -3.01500 D34 -0.03485 0.00018 -0.00617 0.00802 0.00203 -0.03282 D35 -3.04135 0.00259 0.03094 0.02187 0.05168 -2.98967 D36 2.98464 -0.00227 -0.03138 -0.01222 -0.04264 2.94200 D37 -0.02186 0.00014 0.00572 0.00164 0.00701 -0.01485 D38 0.49931 0.00905 0.07651 0.10345 0.17626 0.67557 D39 3.12511 0.00139 0.00740 0.01652 0.02129 -3.13678 D40 -1.14607 0.00261 0.03277 0.03552 0.06751 -1.07855 D41 -2.77132 0.00642 0.04144 0.08838 0.12788 -2.64345 D42 -0.14552 -0.00124 -0.02767 0.00144 -0.02709 -0.17261 D43 1.86648 -0.00001 -0.00230 0.02045 0.01913 1.88561 D44 -3.06533 -0.00276 -0.02854 -0.03568 -0.06301 -3.12834 D45 -1.03987 0.00206 0.01582 0.01556 0.03270 -1.00717 D46 -0.92945 -0.00541 -0.05164 -0.06573 -0.11827 -1.04772 D47 1.09602 -0.00059 -0.00727 -0.01449 -0.02257 1.07345 D48 1.16332 -0.00389 -0.03018 -0.04936 -0.07996 1.08336 D49 -3.09440 0.00092 0.01418 0.00188 0.01574 -3.07866 D50 -0.11287 -0.00260 -0.00339 -0.01020 -0.01380 -0.12667 D51 1.75355 0.00477 0.03417 0.02661 0.06127 1.81482 Item Value Threshold Converged? Maximum Force 0.024736 0.000450 NO RMS Force 0.006004 0.000300 NO Maximum Displacement 0.313831 0.001800 NO RMS Displacement 0.081930 0.001200 NO Predicted change in Energy=-1.537880D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.269079 0.149316 0.057699 2 6 0 -0.801472 0.147346 0.011153 3 6 0 -0.210228 1.487531 -0.287491 4 6 0 -0.863609 2.660158 0.255431 5 6 0 -2.223315 2.626228 0.318398 6 6 0 -2.888753 1.466750 -0.188785 7 6 0 -3.021896 -0.958625 0.190277 8 6 0 -0.018935 -0.957323 0.082560 9 1 0 0.877650 1.527293 -0.428903 10 1 0 -0.284016 3.560080 0.445385 11 1 0 -2.818634 3.497996 0.577074 12 1 0 -3.983223 1.465914 -0.130865 13 1 0 -4.106188 -0.946879 0.207715 14 1 0 1.066482 -0.934455 0.001226 15 16 0 -2.260891 1.631178 -2.109792 16 8 0 -2.755949 2.892196 -2.550121 17 8 0 -0.710210 1.501920 -1.829515 18 1 0 -2.632875 -1.954151 0.318066 19 1 0 -0.386940 -1.962977 0.225336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468346 0.000000 3 C 2.479686 1.494943 0.000000 4 C 2.884227 2.525422 1.448007 0.000000 5 C 2.491014 2.874177 2.390867 1.361586 0.000000 6 C 1.476612 2.477407 2.680423 2.392228 1.429836 7 C 1.346047 2.487074 3.757315 4.214028 3.674958 8 C 2.507671 1.355638 2.480089 3.718807 4.213875 9 H 3.469510 2.217510 1.097751 2.187162 3.373736 10 H 3.965361 3.478948 2.199548 1.087139 2.156174 11 H 3.432989 3.951717 3.404882 2.151174 1.086875 12 H 2.169626 3.447076 3.776306 3.362653 2.155329 13 H 2.144556 3.486706 4.620615 4.850496 4.040366 14 H 3.507666 2.158621 2.753065 4.087923 4.858171 15 S 2.625642 2.971544 2.747114 2.933509 2.624432 16 O 3.815908 4.232530 3.684192 3.392036 2.929648 17 O 2.796638 2.287195 1.621119 2.389988 2.857810 18 H 2.150515 2.804376 4.252187 4.942274 4.598653 19 H 2.834137 2.161289 3.492882 4.647741 4.943858 6 7 8 9 10 6 C 0.000000 7 C 2.458426 0.000000 8 C 3.766379 3.004892 0.000000 9 H 3.774535 4.665793 2.690497 0.000000 10 H 3.401303 5.289590 4.539696 2.499215 0.000000 11 H 2.171961 4.477990 5.285142 4.307920 2.538796 12 H 1.096002 2.627864 4.651151 4.870388 4.289724 13 H 2.732209 1.084497 4.089182 5.600486 5.914235 14 H 4.630959 4.092818 1.088701 2.506167 4.714019 15 S 2.027687 3.546339 4.066093 3.561828 3.762663 16 O 2.761420 4.733849 5.407499 4.423298 3.940759 17 O 2.727504 3.934174 3.190888 2.117465 3.097230 18 H 3.467700 1.076448 2.807456 5.000220 5.995006 19 H 4.265395 2.820097 1.080348 3.769509 5.528397 11 12 13 14 15 11 H 0.000000 12 H 2.446795 0.000000 13 H 4.642320 2.439534 0.000000 14 H 5.922191 5.592740 5.176805 0.000000 15 S 3.318936 2.628667 3.927128 4.702158 0.000000 16 O 3.185949 3.064846 4.916024 5.980269 1.424478 17 O 3.771132 3.687726 4.656134 3.527630 1.581099 18 H 5.461456 3.704298 1.788136 3.850378 4.345970 19 H 5.988245 4.981709 3.855590 1.794580 4.677870 16 17 18 19 16 O 0.000000 17 O 2.576274 0.000000 18 H 5.632826 4.500353 0.000000 19 H 6.073555 4.041340 2.247866 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069566 -0.886221 -0.343842 2 6 0 -1.503278 0.461917 0.044049 3 6 0 -0.458671 1.510462 -0.166198 4 6 0 0.410054 1.389701 -1.318351 5 6 0 0.773072 0.127815 -1.678594 6 6 0 0.306323 -0.958781 -0.874924 7 6 0 -1.793034 -2.001783 -0.134176 8 6 0 -2.669852 0.758175 0.667821 9 1 0 -0.692704 2.520475 0.194578 10 1 0 0.856273 2.281130 -1.752075 11 1 0 1.526632 -0.069989 -2.436433 12 1 0 0.616113 -1.963906 -1.183102 13 1 0 -1.455718 -2.994661 -0.410842 14 1 0 -2.947232 1.762342 0.984014 15 16 0 1.220013 -0.411721 0.850594 16 8 0 2.610437 -0.400946 0.541168 17 8 0 0.492114 0.979722 1.034780 18 1 0 -2.778399 -2.022788 0.298670 19 1 0 -3.435861 0.037010 0.913388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6201381 1.0085416 0.9074440 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 352.5936636700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999560 0.018856 -0.022669 0.003141 Ang= 3.40 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) = -0.114703754671E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012203217 -0.020076722 0.004371640 2 6 0.022804398 -0.028973365 0.009865774 3 6 -0.001112661 -0.002334500 -0.042546014 4 6 -0.006758463 0.012362592 0.009448386 5 6 0.013068885 0.019274941 0.007136873 6 6 -0.008552276 -0.009127280 -0.021648058 7 6 0.000212672 0.004646628 0.002405659 8 6 -0.007504020 0.016001790 0.000998107 9 1 0.001467486 -0.000169402 0.000728056 10 1 0.000017741 -0.002391167 0.003320980 11 1 -0.000556836 0.001324688 0.003923949 12 1 -0.002098531 0.001327348 -0.001407180 13 1 0.002365565 0.000997795 -0.000425662 14 1 -0.004387489 0.001952725 0.000312458 15 16 -0.011207570 -0.019535156 0.006760552 16 8 -0.009939616 0.022019534 -0.008012318 17 8 0.024404129 0.001020348 0.024289499 18 1 0.002172484 -0.000055138 0.000142789 19 1 -0.002192681 0.001734340 0.000334509 ------------------------------------------------------------------- Cartesian Forces: Max 0.042546014 RMS 0.011969802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025423884 RMS 0.005971501 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.89D-02 DEPred=-1.54D-02 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 6.32D-01 DXNew= 2.4000D+00 1.8954D+00 Trust test= 1.23D+00 RLast= 6.32D-01 DXMaxT set to 1.90D+00 ITU= 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01322 0.01327 0.01328 0.01329 0.01379 Eigenvalues --- 0.01577 0.01801 0.02024 0.02148 0.02482 Eigenvalues --- 0.02669 0.02848 0.05045 0.05292 0.06349 Eigenvalues --- 0.08148 0.10214 0.11589 0.13242 0.14491 Eigenvalues --- 0.14821 0.15578 0.15643 0.15863 0.16001 Eigenvalues --- 0.16022 0.16311 0.16683 0.19102 0.21699 Eigenvalues --- 0.22292 0.24835 0.33334 0.33646 0.33693 Eigenvalues --- 0.33807 0.34110 0.34878 0.36721 0.37217 Eigenvalues --- 0.37230 0.37234 0.37488 0.38997 0.40320 Eigenvalues --- 0.43156 0.44669 0.46319 0.46906 0.56510 Eigenvalues --- 0.79972 RFO step: Lambda=-1.47501096D-02 EMin= 1.32220552D-02 Quartic linear search produced a step of 0.70951. Iteration 1 RMS(Cart)= 0.09626049 RMS(Int)= 0.01610262 Iteration 2 RMS(Cart)= 0.01673083 RMS(Int)= 0.00479730 Iteration 3 RMS(Cart)= 0.00023476 RMS(Int)= 0.00479432 Iteration 4 RMS(Cart)= 0.00000170 RMS(Int)= 0.00479432 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00479432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77477 0.00930 0.00350 0.01215 0.01915 2.79392 R2 2.79039 0.01387 0.00440 0.01360 0.01956 2.80995 R3 2.54366 -0.00705 -0.00619 -0.00747 -0.01366 2.53000 R4 2.82503 0.01178 0.01955 0.01392 0.03466 2.85969 R5 2.56178 -0.02409 0.02060 -0.07811 -0.05751 2.50428 R6 2.73634 0.01555 0.02267 0.03844 0.06154 2.79788 R7 2.07445 0.00135 -0.00027 0.00561 0.00534 2.07979 R8 3.06347 -0.01900 -0.16264 -0.17061 -0.33520 2.72827 R9 2.57302 -0.00295 -0.00545 -0.01365 -0.01648 2.55655 R10 2.05440 -0.00139 -0.00530 -0.00435 -0.00966 2.04474 R11 2.70200 0.02413 0.01284 0.03980 0.05450 2.75650 R12 2.05390 0.00230 -0.00123 0.00198 0.00075 2.05464 R13 2.07114 0.00202 0.00370 0.00021 0.00390 2.07505 R14 3.83177 -0.00426 -0.00109 -0.05374 -0.05675 3.77502 R15 2.04940 -0.00236 0.00011 -0.00549 -0.00538 2.04402 R16 2.03419 0.00085 0.00790 0.00383 0.01174 2.04593 R17 2.05735 -0.00436 0.00350 -0.01205 -0.00855 2.04880 R18 2.04156 -0.00082 0.01218 -0.00131 0.01087 2.05243 R19 2.69187 0.02542 -0.02853 0.05121 0.02268 2.71456 R20 2.98784 0.02097 -0.01318 0.05368 0.03455 3.02240 A1 1.99913 -0.00212 -0.00207 -0.00763 -0.01843 1.98070 A2 2.16641 -0.00141 -0.02279 -0.00740 -0.02571 2.14069 A3 2.11310 0.00354 0.02446 0.01690 0.04565 2.15875 A4 1.98278 0.00021 -0.01242 -0.00279 -0.02376 1.95901 A5 2.18509 -0.00166 -0.01482 -0.00684 -0.01697 2.16812 A6 2.10917 0.00141 0.02541 0.01073 0.03995 2.14911 A7 2.06307 -0.00182 -0.05290 -0.04016 -0.11579 1.94727 A8 2.03772 -0.00059 0.00634 -0.00868 -0.00870 2.02902 A9 1.64687 0.00477 0.07348 0.05521 0.13746 1.78433 A10 2.05572 -0.00065 -0.00067 -0.00337 -0.01004 2.04568 A11 1.78267 0.00080 0.05923 0.03081 0.10048 1.88315 A12 1.75462 0.00031 -0.03030 0.01289 -0.02182 1.73280 A13 2.03506 0.00134 -0.01157 -0.00379 -0.02457 2.01049 A14 2.08899 -0.00077 -0.00040 -0.00012 0.00352 2.09251 A15 2.14712 -0.00057 0.00800 0.00627 0.01904 2.16616 A16 2.05845 -0.00148 -0.00285 -0.00628 -0.01700 2.04145 A17 2.13886 -0.00055 -0.00425 0.00460 0.00439 2.14325 A18 2.07138 0.00211 0.00227 0.00771 0.01345 2.08483 A19 2.05893 -0.00220 -0.05178 -0.02418 -0.09275 1.96618 A20 1.99278 -0.00043 -0.01391 0.00192 -0.01477 1.97801 A21 1.67151 0.00438 0.05482 0.03070 0.09200 1.76351 A22 2.03378 0.00051 0.00535 -0.00399 -0.00287 2.03091 A23 1.69732 -0.00106 0.03710 0.01187 0.05758 1.75490 A24 1.93836 -0.00019 0.00722 -0.00383 -0.00145 1.93690 A25 2.15537 -0.00009 0.02190 0.00239 0.02429 2.17966 A26 2.17828 -0.00199 -0.00981 -0.00999 -0.01982 2.15846 A27 1.94919 0.00208 -0.01222 0.00779 -0.00444 1.94476 A28 2.15850 -0.00097 0.02585 -0.00454 0.02124 2.17974 A29 2.17592 -0.00223 -0.01199 -0.01379 -0.02584 2.15008 A30 1.94876 0.00321 -0.01385 0.01834 0.00443 1.95319 A31 1.83074 0.00043 0.03871 -0.02106 0.01857 1.84931 A32 1.70027 -0.00210 -0.01808 -0.01185 -0.03576 1.66452 A33 2.05784 0.00082 0.05876 0.00763 0.06788 2.12573 A34 2.06216 0.00294 0.03213 0.01874 0.04854 2.11070 D1 -0.00631 -0.00087 -0.01568 -0.02148 -0.03754 -0.04386 D2 -3.02917 -0.00050 0.00301 -0.03286 -0.03310 -3.06226 D3 3.03359 -0.00047 -0.01882 0.00034 -0.01678 3.01681 D4 0.01073 -0.00010 -0.00013 -0.01103 -0.01233 -0.00160 D5 -0.63329 -0.00323 -0.11227 -0.04392 -0.14866 -0.78196 D6 -3.11931 -0.00040 -0.01042 -0.00493 -0.01451 -3.13382 D7 1.13607 -0.00245 -0.04414 -0.01807 -0.05973 1.07634 D8 2.60657 -0.00331 -0.10645 -0.06351 -0.16504 2.44153 D9 0.12056 -0.00048 -0.00460 -0.02452 -0.03089 0.08967 D10 -1.90725 -0.00253 -0.03832 -0.03766 -0.07611 -1.98336 D11 -3.12406 0.00017 -0.00174 -0.00015 -0.00288 -3.12694 D12 0.04796 0.00008 0.00534 -0.00864 -0.00429 0.04367 D13 -0.09049 0.00026 -0.00664 0.02156 0.01592 -0.07457 D14 3.08152 0.00017 0.00044 0.01307 0.01451 3.09604 D15 0.62848 0.00596 0.13979 0.08758 0.21690 0.84538 D16 -3.04331 -0.00010 0.02892 -0.01338 0.01417 -3.02914 D17 -1.22632 0.00270 0.03388 0.02927 0.06322 -1.16310 D18 -2.62610 0.00539 0.11982 0.09712 0.20827 -2.41783 D19 -0.01471 -0.00068 0.00896 -0.00383 0.00554 -0.00917 D20 1.80228 0.00213 0.01391 0.03881 0.05459 1.85687 D21 3.09235 -0.00006 -0.00788 0.01158 0.00434 3.09670 D22 -0.04863 -0.00056 -0.01071 -0.00772 -0.01779 -0.06642 D23 0.07753 0.00043 0.01405 0.00040 0.01381 0.09134 D24 -3.06345 -0.00007 0.01122 -0.01890 -0.00832 -3.07177 D25 -0.62689 -0.00597 -0.13631 -0.09242 -0.21837 -0.84526 D26 2.67562 -0.00589 -0.10638 -0.10871 -0.20738 2.46824 D27 3.05038 0.00015 -0.02556 0.01135 -0.01350 3.03688 D28 0.06970 0.00023 0.00437 -0.00494 -0.00251 0.06719 D29 1.14892 -0.00046 -0.02585 -0.02220 -0.04747 1.10145 D30 -1.83176 -0.00038 0.00407 -0.03850 -0.03648 -1.86824 D31 1.20429 -0.00110 -0.00743 -0.02319 -0.02666 1.17763 D32 -0.89153 -0.00076 0.02316 -0.00395 0.01435 -0.87719 D33 -3.01500 -0.00045 0.01319 -0.01586 -0.00299 -3.01799 D34 -0.03282 0.00088 0.00144 0.02726 0.02951 -0.00331 D35 -2.98967 0.00021 0.03666 -0.01152 0.02287 -2.96680 D36 2.94200 0.00079 -0.03025 0.04347 0.01619 2.95819 D37 -0.01485 0.00011 0.00497 0.00468 0.00955 -0.00530 D38 0.67557 0.00413 0.12506 0.04380 0.16236 0.83794 D39 -3.13678 0.00086 0.01511 0.00584 0.01804 -3.11874 D40 -1.07855 0.00017 0.04790 0.00716 0.05270 -1.02585 D41 -2.64345 0.00451 0.09073 0.08079 0.16793 -2.47552 D42 -0.17261 0.00123 -0.01922 0.04283 0.02360 -0.14901 D43 1.88561 0.00054 0.01357 0.04415 0.05826 1.94387 D44 -3.12834 0.00020 -0.04470 0.00434 -0.03778 3.11706 D45 -1.00717 0.00041 0.02320 0.00130 0.02726 -0.97991 D46 -1.04772 -0.00137 -0.08392 -0.01202 -0.09700 -1.14472 D47 1.07345 -0.00116 -0.01601 -0.01506 -0.03196 1.04149 D48 1.08336 -0.00142 -0.05674 -0.01173 -0.06875 1.01460 D49 -3.07866 -0.00122 0.01117 -0.01478 -0.00372 -3.08238 D50 -0.12667 -0.00027 -0.00979 0.01038 0.00127 -0.12540 D51 1.81482 -0.00078 0.04347 -0.01924 0.02379 1.83862 Item Value Threshold Converged? Maximum Force 0.025424 0.000450 NO RMS Force 0.005972 0.000300 NO Maximum Displacement 0.367169 0.001800 NO RMS Displacement 0.101372 0.001200 NO Predicted change in Energy=-1.540244D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.279658 0.149082 0.012933 2 6 0 -0.801844 0.150024 -0.031402 3 6 0 -0.242498 1.488817 -0.461282 4 6 0 -0.860371 2.603968 0.291562 5 6 0 -2.211298 2.575165 0.358006 6 6 0 -2.883144 1.468252 -0.313635 7 6 0 -2.995113 -0.961494 0.230144 8 6 0 -0.050404 -0.928304 0.138060 9 1 0 0.845219 1.532678 -0.623200 10 1 0 -0.255382 3.445741 0.601710 11 1 0 -2.800131 3.406353 0.738214 12 1 0 -3.980435 1.466685 -0.272383 13 1 0 -4.075512 -1.005981 0.257073 14 1 0 1.031376 -0.947511 0.068589 15 16 0 -2.238273 1.731010 -2.185993 16 8 0 -2.796394 2.979957 -2.624302 17 8 0 -0.685860 1.579663 -1.832250 18 1 0 -2.554329 -1.930412 0.427776 19 1 0 -0.458031 -1.904194 0.385229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478479 0.000000 3 C 2.483906 1.513285 0.000000 4 C 2.849294 2.475798 1.480575 0.000000 5 C 2.451454 2.831873 2.393231 1.352867 0.000000 6 C 1.486960 2.479756 2.644849 2.397441 1.458676 7 C 1.338818 2.472712 3.749530 4.156130 3.624730 8 C 2.479111 1.325206 2.497716 3.627197 4.122151 9 H 3.476184 2.230420 1.100577 2.212123 3.375179 10 H 3.913095 3.400177 2.227031 1.082028 2.154739 11 H 3.377386 3.897324 3.414266 2.146157 1.087270 12 H 2.170283 3.448929 3.742772 3.368420 2.180818 13 H 2.149155 3.483744 4.629476 4.834259 4.038575 14 H 3.488346 2.138989 2.799860 4.030065 4.796659 15 S 2.709149 3.033992 2.648850 2.966303 2.680532 16 O 3.903316 4.325492 3.663951 3.520201 3.065999 17 O 2.826916 2.302254 1.443737 2.364367 2.848719 18 H 2.138185 2.758670 4.222098 4.842381 4.519155 19 H 2.769994 2.124052 3.503649 4.527049 4.810336 6 7 8 9 10 6 C 0.000000 7 C 2.492367 0.000000 8 C 3.737904 2.946336 0.000000 9 H 3.741747 4.658029 2.727286 0.000000 10 H 3.413715 5.202682 4.403323 2.524189 0.000000 11 H 2.206697 4.401617 5.168214 4.318874 2.548712 12 H 1.098068 2.668228 4.620561 4.838839 4.307752 13 H 2.805224 1.081650 4.027617 5.606538 5.876224 14 H 4.615784 4.029753 1.084178 2.581582 4.608755 15 S 1.997655 3.695957 4.154510 3.462598 3.826676 16 O 2.762600 4.870563 5.517754 4.400041 4.132898 17 O 2.673323 4.005446 3.252050 1.951464 3.097050 18 H 3.494099 1.082660 2.712526 4.965327 5.849652 19 H 4.212240 2.711000 1.086100 3.811493 5.358146 11 12 13 14 15 11 H 0.000000 12 H 2.485304 0.000000 13 H 4.618093 2.530502 0.000000 14 H 5.838233 5.573406 5.110699 0.000000 15 S 3.416642 2.601326 4.103065 4.790431 0.000000 16 O 3.389445 3.037016 5.081945 6.109704 1.436482 17 O 3.796606 3.646940 4.747691 3.598430 1.599383 18 H 5.351434 3.750236 1.788214 3.735289 4.509733 19 H 5.814803 4.919615 3.729528 1.798286 4.795326 16 17 18 19 16 O 0.000000 17 O 2.653775 0.000000 18 H 5.786665 4.573786 0.000000 19 H 6.195171 4.135986 2.096894 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101204 -0.908015 -0.240429 2 6 0 -1.507438 0.469512 0.110706 3 6 0 -0.383756 1.464707 -0.081533 4 6 0 0.263427 1.306266 -1.403710 5 6 0 0.598696 0.037486 -1.732406 6 6 0 0.290017 -1.002111 -0.756860 7 6 0 -1.884074 -1.970978 -0.017592 8 6 0 -2.666881 0.785106 0.669511 9 1 0 -0.578407 2.491462 0.263657 10 1 0 0.579971 2.180369 -1.957359 11 1 0 1.217035 -0.204041 -2.593497 12 1 0 0.586430 -2.025076 -1.024133 13 1 0 -1.618540 -2.993962 -0.247727 14 1 0 -2.959737 1.785525 0.967566 15 16 0 1.328124 -0.345255 0.818417 16 8 0 2.711740 -0.424701 0.440560 17 8 0 0.563597 1.055282 0.928057 18 1 0 -2.882196 -1.905054 0.396605 19 1 0 -3.449956 0.058380 0.865153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6586161 0.9804810 0.8841356 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 352.3265962909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999428 0.022945 -0.024732 0.002490 Ang= 3.88 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) = -0.234084876533E-01 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 0.9993 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 -0.005257457 -0.010962772 -0.002330817 2 6 -0.000597529 -0.000874604 0.000328445 3 6 0.012023687 -0.002615650 0.005331360 4 6 -0.006198589 0.011622433 0.002504033 5 6 0.007478373 0.016114410 0.000093145 6 6 -0.003653783 -0.004167213 -0.015787459 7 6 -0.003792045 -0.000349933 0.002585832 8 6 0.010625311 -0.011703462 0.005605638 9 1 0.007267422 -0.000542225 0.007367425 10 1 0.001127344 -0.002699988 0.004026141 11 1 -0.001150259 -0.002013373 0.003766485 12 1 -0.000651685 0.002627460 -0.001910470 13 1 0.001361891 0.002181010 -0.000856555 14 1 -0.001641457 0.001620766 -0.000461070 15 16 -0.030335145 -0.016598763 0.008479131 16 8 -0.001736629 0.011196718 -0.000064143 17 8 0.014087469 0.005110292 -0.018556894 18 1 0.000448959 0.001177651 -0.000031711 19 1 0.000594124 0.000877242 -0.000088517 ------------------------------------------------------------------- Cartesian Forces: Max 0.030335145 RMS 0.007897805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023895667 RMS 0.005257235 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.19D-02 DEPred=-1.54D-02 R= 7.75D-01 TightC=F SS= 1.41D+00 RLast= 7.42D-01 DXNew= 3.1877D+00 2.2245D+00 Trust test= 7.75D-01 RLast= 7.42D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01326 0.01328 0.01329 0.01331 0.01383 Eigenvalues --- 0.01758 0.01815 0.02059 0.02149 0.02607 Eigenvalues --- 0.02704 0.04012 0.05677 0.06050 0.06139 Eigenvalues --- 0.07843 0.09236 0.11702 0.12348 0.13906 Eigenvalues --- 0.14484 0.15509 0.15836 0.15995 0.16004 Eigenvalues --- 0.16056 0.16517 0.18484 0.19906 0.21336 Eigenvalues --- 0.22337 0.24873 0.33254 0.33617 0.33695 Eigenvalues --- 0.33914 0.34129 0.35051 0.36450 0.37228 Eigenvalues --- 0.37230 0.37233 0.37581 0.38638 0.39832 Eigenvalues --- 0.40986 0.43848 0.44750 0.46696 0.50991 Eigenvalues --- 0.80228 RFO step: Lambda=-1.01117984D-02 EMin= 1.32623006D-02 Quartic linear search produced a step of -0.10402. Iteration 1 RMS(Cart)= 0.04471750 RMS(Int)= 0.00116086 Iteration 2 RMS(Cart)= 0.00146359 RMS(Int)= 0.00040090 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00040089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79392 0.01273 -0.00199 0.03044 0.02813 2.82205 R2 2.80995 0.01000 -0.00203 0.02526 0.02315 2.83310 R3 2.53000 -0.00116 0.00142 -0.00658 -0.00516 2.52484 R4 2.85969 0.01088 -0.00361 0.03070 0.02691 2.88661 R5 2.50428 0.01357 0.00598 0.01329 0.01927 2.52355 R6 2.79788 0.01226 -0.00640 0.03569 0.02926 2.82714 R7 2.07979 0.00608 -0.00056 0.01596 0.01541 2.09520 R8 2.72827 0.02260 0.03487 0.03711 0.07196 2.80023 R9 2.55655 -0.00011 0.00171 -0.00544 -0.00370 2.55284 R10 2.04474 -0.00032 0.00100 -0.00354 -0.00254 2.04220 R11 2.75650 0.01520 -0.00567 0.04604 0.04041 2.79691 R12 2.05464 0.00040 -0.00008 0.00116 0.00109 2.05573 R13 2.07505 0.00058 -0.00041 0.00174 0.00133 2.07638 R14 3.77502 -0.01233 0.00590 -0.04616 -0.04005 3.73497 R15 2.04402 -0.00147 0.00056 -0.00459 -0.00403 2.04000 R16 2.04593 -0.00088 -0.00122 0.00180 0.00058 2.04651 R17 2.04880 -0.00164 0.00089 -0.00604 -0.00515 2.04365 R18 2.05243 -0.00103 -0.00113 0.00082 -0.00031 2.05212 R19 2.71456 0.01043 -0.00236 0.03453 0.03217 2.74673 R20 3.02240 0.02390 -0.00359 0.06250 0.05918 3.08157 A1 1.98070 0.00072 0.00192 -0.00544 -0.00297 1.97773 A2 2.14069 0.00505 0.00267 0.00680 0.00864 2.14933 A3 2.15875 -0.00560 -0.00475 0.00251 -0.00308 2.15567 A4 1.95901 -0.00179 0.00247 -0.01064 -0.00762 1.95139 A5 2.16812 0.00517 0.00177 0.00718 0.00832 2.17644 A6 2.14911 -0.00316 -0.00416 0.00758 0.00286 2.15197 A7 1.94727 0.00005 0.01204 -0.03769 -0.02490 1.92237 A8 2.02902 -0.00128 0.00091 -0.02124 -0.02164 2.00738 A9 1.78433 0.00028 -0.01430 0.04314 0.02856 1.81289 A10 2.04568 -0.00175 0.00104 -0.02032 -0.02000 2.02568 A11 1.88315 -0.00215 -0.01045 0.01207 0.00102 1.88417 A12 1.73280 0.00579 0.00227 0.05324 0.05606 1.78885 A13 2.01049 0.00124 0.00256 -0.00600 -0.00291 2.00757 A14 2.09251 -0.00096 -0.00037 0.00069 -0.00039 2.09212 A15 2.16616 0.00014 -0.00198 0.01218 0.00948 2.17563 A16 2.04145 0.00117 0.00177 -0.00156 0.00042 2.04187 A17 2.14325 0.00068 -0.00046 0.01072 0.00911 2.15236 A18 2.08483 -0.00137 -0.00140 0.00158 -0.00098 2.08385 A19 1.96618 -0.00155 0.00965 -0.02411 -0.01366 1.95252 A20 1.97801 0.00120 0.00154 0.00258 0.00408 1.98209 A21 1.76351 0.00348 -0.00957 0.03598 0.02607 1.78958 A22 2.03091 -0.00063 0.00030 -0.01447 -0.01396 2.01695 A23 1.75490 0.00245 -0.00599 0.02939 0.02299 1.77789 A24 1.93690 -0.00450 0.00015 -0.01889 -0.01846 1.91844 A25 2.17966 -0.00244 -0.00253 -0.00296 -0.00548 2.17417 A26 2.15846 0.00032 0.00206 -0.00850 -0.00644 2.15202 A27 1.94476 0.00213 0.00046 0.01147 0.01193 1.95669 A28 2.17974 -0.00243 -0.00221 -0.00318 -0.00538 2.17436 A29 2.15008 0.00143 0.00269 -0.00495 -0.00225 2.14782 A30 1.95319 0.00100 -0.00046 0.00812 0.00766 1.96086 A31 1.84931 -0.00441 -0.00193 -0.01779 -0.01995 1.82936 A32 1.66452 0.00440 0.00372 -0.00472 -0.00078 1.66374 A33 2.12573 -0.00377 -0.00706 -0.00886 -0.01636 2.10937 A34 2.11070 -0.00796 -0.00505 -0.00668 -0.01194 2.09877 D1 -0.04386 0.00017 0.00390 -0.02173 -0.01778 -0.06164 D2 -3.06226 -0.00145 0.00344 -0.05852 -0.05487 -3.11713 D3 3.01681 0.00210 0.00175 0.02985 0.03167 3.04848 D4 -0.00160 0.00048 0.00128 -0.00694 -0.00542 -0.00702 D5 -0.78196 0.00096 0.01546 -0.01913 -0.00430 -0.78626 D6 -3.13382 0.00226 0.00151 0.02441 0.02579 -3.10803 D7 1.07634 0.00494 0.00621 0.02399 0.02995 1.10629 D8 2.44153 -0.00157 0.01717 -0.07154 -0.05458 2.38694 D9 0.08967 -0.00027 0.00321 -0.02800 -0.02449 0.06517 D10 -1.98336 0.00242 0.00792 -0.02842 -0.02033 -2.00370 D11 -3.12694 -0.00091 0.00030 -0.02122 -0.02091 3.13533 D12 0.04367 -0.00106 0.00045 -0.02167 -0.02122 0.02245 D13 -0.07457 0.00158 -0.00166 0.03531 0.03364 -0.04093 D14 3.09604 0.00144 -0.00151 0.03486 0.03334 3.12937 D15 0.84538 -0.00011 -0.02256 0.06548 0.04337 0.88875 D16 -3.02914 -0.00428 -0.00147 -0.03542 -0.03634 -3.06548 D17 -1.16310 0.00221 -0.00658 0.04432 0.03789 -1.12521 D18 -2.41783 0.00217 -0.02166 0.10179 0.08031 -2.33753 D19 -0.00917 -0.00200 -0.00058 0.00088 0.00060 -0.00857 D20 1.85687 0.00448 -0.00568 0.08063 0.07483 1.93170 D21 3.09670 0.00079 -0.00045 0.01603 0.01564 3.11234 D22 -0.06642 0.00085 0.00185 0.01552 0.01743 -0.04898 D23 0.09134 -0.00117 -0.00144 -0.02343 -0.02493 0.06641 D24 -3.07177 -0.00112 0.00087 -0.02394 -0.02314 -3.09491 D25 -0.84526 -0.00080 0.02271 -0.07126 -0.04917 -0.89444 D26 2.46824 -0.00337 0.02157 -0.11414 -0.09289 2.37535 D27 3.03688 0.00319 0.00140 0.03123 0.03224 3.06911 D28 0.06719 0.00062 0.00026 -0.01165 -0.01148 0.05571 D29 1.10145 -0.00163 0.00494 -0.03234 -0.02739 1.07406 D30 -1.86824 -0.00420 0.00379 -0.07522 -0.07111 -1.93935 D31 1.17763 -0.00184 0.00277 -0.03607 -0.03397 1.14365 D32 -0.87719 -0.00114 -0.00149 -0.01916 -0.01997 -0.89716 D33 -3.01799 -0.00113 0.00031 -0.02714 -0.02619 -3.04418 D34 -0.00331 -0.00023 -0.00307 0.02751 0.02446 0.02116 D35 -2.96680 -0.00317 -0.00238 -0.04189 -0.04432 -3.01112 D36 2.95819 0.00235 -0.00168 0.07104 0.06939 3.02757 D37 -0.00530 -0.00059 -0.00099 0.00165 0.00060 -0.00470 D38 0.83794 -0.00004 -0.01689 0.02110 0.00468 0.84262 D39 -3.11874 -0.00053 -0.00188 -0.01591 -0.01743 -3.13617 D40 -1.02585 -0.00469 -0.00548 -0.02630 -0.03156 -1.05741 D41 -2.47552 0.00300 -0.01747 0.08906 0.07172 -2.40380 D42 -0.14901 0.00251 -0.00246 0.05205 0.04960 -0.09940 D43 1.94387 -0.00165 -0.00606 0.04166 0.03548 1.97935 D44 3.11706 0.00248 0.00393 0.00425 0.00755 3.12461 D45 -0.97991 -0.00119 -0.00284 -0.01300 -0.01649 -0.99641 D46 -1.14472 0.00264 0.01009 -0.00150 0.00883 -1.13589 D47 1.04149 -0.00103 0.00332 -0.01876 -0.01521 1.02628 D48 1.01460 0.00117 0.00715 -0.01035 -0.00318 1.01143 D49 -3.08238 -0.00250 0.00039 -0.02760 -0.02721 -3.10959 D50 -0.12540 0.00185 -0.00013 0.02872 0.02838 -0.09702 D51 1.83862 -0.00181 -0.00248 0.00029 -0.00209 1.83652 Item Value Threshold Converged? Maximum Force 0.023896 0.000450 NO RMS Force 0.005257 0.000300 NO Maximum Displacement 0.146850 0.001800 NO RMS Displacement 0.044693 0.001200 NO Predicted change in Energy=-5.600962D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282504 0.134028 -0.030167 2 6 0 -0.789402 0.135736 -0.058056 3 6 0 -0.231797 1.485142 -0.506965 4 6 0 -0.848905 2.589180 0.292077 5 6 0 -2.198753 2.572319 0.342833 6 6 0 -2.883728 1.466430 -0.363140 7 6 0 -3.007116 -0.958218 0.228807 8 6 0 -0.023443 -0.932820 0.176029 9 1 0 0.870539 1.522824 -0.619745 10 1 0 -0.229509 3.387883 0.674572 11 1 0 -2.790212 3.371771 0.783810 12 1 0 -3.981203 1.478480 -0.311162 13 1 0 -4.085859 -0.984399 0.260270 14 1 0 1.057027 -0.935500 0.130015 15 16 0 -2.294836 1.748644 -2.228607 16 8 0 -2.874103 3.025388 -2.612087 17 8 0 -0.701848 1.616047 -1.906141 18 1 0 -2.569136 -1.921727 0.458243 19 1 0 -0.427292 -1.901710 0.454263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493362 0.000000 3 C 2.501648 1.527527 0.000000 4 C 2.861262 2.479016 1.496059 0.000000 5 C 2.468077 2.843223 2.402713 1.350907 0.000000 6 C 1.499212 2.500004 2.655895 2.414619 1.480061 7 C 1.336088 2.489434 3.770115 4.152820 3.623692 8 C 2.506798 1.335404 2.521197 3.619302 4.128656 9 H 3.495430 2.234930 1.108730 2.219240 3.383571 10 H 3.911396 3.380338 2.239745 1.080685 2.157109 11 H 3.376878 3.896652 3.430883 2.150097 1.087845 12 H 2.184511 3.471976 3.754522 3.377698 2.191192 13 H 2.141804 3.496092 4.641237 4.821758 4.027186 14 H 3.510272 2.142947 2.815372 4.010264 4.790636 15 S 2.727687 3.095011 2.699929 3.025073 2.701848 16 O 3.921258 4.383963 3.712907 3.567334 3.064787 17 O 2.866030 2.369473 1.481815 2.408480 2.865845 18 H 2.132330 2.768966 4.242822 4.830641 4.510760 19 H 2.796553 2.131849 3.526038 4.513553 4.813255 6 7 8 9 10 6 C 0.000000 7 C 2.498908 0.000000 8 C 3.772047 2.984248 0.000000 9 H 3.763449 4.681006 2.731785 0.000000 10 H 3.437108 5.177104 4.354249 2.522659 0.000000 11 H 2.225885 4.370798 5.153049 4.334705 2.563082 12 H 1.098771 2.679161 4.659999 4.861748 4.323506 13 H 2.800057 1.079519 4.063617 5.623742 5.844650 14 H 4.641338 4.065407 1.081453 2.576873 4.543497 15 S 1.976463 3.724691 4.258140 3.557954 3.921879 16 O 2.736458 4.894638 5.618475 4.499941 4.234077 17 O 2.676535 4.061909 3.360415 2.033693 3.165847 18 H 3.500463 1.082968 2.745566 4.985815 5.806256 19 H 4.248128 2.756175 1.085935 3.816450 5.297872 11 12 13 14 15 11 H 0.000000 12 H 2.490377 0.000000 13 H 4.574823 2.530466 0.000000 14 H 5.812166 5.604079 5.144767 0.000000 15 S 3.457542 2.567765 4.107529 4.899256 0.000000 16 O 3.414547 2.985439 5.079092 6.217840 1.453507 17 O 3.831405 3.649254 4.786145 3.708094 1.630699 18 H 5.308106 3.761293 1.793942 3.772192 4.556975 19 H 5.788056 4.964055 3.776798 1.800528 4.900060 16 17 18 19 16 O 0.000000 17 O 2.683895 0.000000 18 H 5.830427 4.646818 0.000000 19 H 6.298069 4.245174 2.141941 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.082690 -0.936862 -0.209780 2 6 0 -1.540783 0.438261 0.149828 3 6 0 -0.430098 1.471447 -0.029742 4 6 0 0.176234 1.344669 -1.391535 5 6 0 0.564471 0.095864 -1.730222 6 6 0 0.319406 -0.975742 -0.739169 7 6 0 -1.837197 -2.026231 -0.039114 8 6 0 -2.737290 0.730297 0.665955 9 1 0 -0.689345 2.499596 0.294270 10 1 0 0.383877 2.231653 -1.972933 11 1 0 1.125464 -0.131000 -2.634228 12 1 0 0.649002 -1.980876 -1.036442 13 1 0 -1.531708 -3.029303 -0.295791 14 1 0 -3.057547 1.723508 0.949695 15 16 0 1.379267 -0.349426 0.807061 16 8 0 2.759348 -0.390484 0.352780 17 8 0 0.592510 1.070195 0.964766 18 1 0 -2.845862 -1.995315 0.353896 19 1 0 -3.509335 -0.015361 0.830863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6468166 0.9599932 0.8604626 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.2832689318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 -0.008889 -0.007169 -0.012056 Ang= -1.90 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) = -0.292739402219E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9992 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 0.004559689 -0.000801544 -0.001997823 2 6 -0.001501875 -0.001349741 -0.005074815 3 6 -0.001270248 -0.002579555 -0.003992572 4 6 -0.005356663 0.002390660 -0.005198729 5 6 0.003538233 0.004436433 -0.001954042 6 6 0.005120781 -0.000497768 -0.011595210 7 6 -0.001675022 -0.000966975 0.001939710 8 6 -0.000899668 0.001816838 0.002558299 9 1 -0.001746982 0.000029457 0.000565673 10 1 0.000881022 -0.002131713 0.002106427 11 1 -0.000752590 -0.002594699 0.001285542 12 1 -0.000042201 0.001834241 -0.000773586 13 1 0.000201550 0.001246024 -0.000839088 14 1 -0.000851372 0.001437817 -0.000717191 15 16 -0.020055158 -0.005212621 0.014028153 16 8 0.004505665 -0.001061162 0.002859341 17 8 0.014967212 0.001652473 0.007489990 18 1 -0.000182794 0.000781324 -0.000422230 19 1 0.000560421 0.001570512 -0.000267850 ------------------------------------------------------------------- Cartesian Forces: Max 0.020055158 RMS 0.004830354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017785954 RMS 0.002644772 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -5.87D-03 DEPred=-5.60D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 3.7412D+00 9.3416D-01 Trust test= 1.05D+00 RLast= 3.11D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01319 0.01327 0.01328 0.01331 0.01399 Eigenvalues --- 0.01545 0.01813 0.02024 0.02138 0.02601 Eigenvalues --- 0.02765 0.04155 0.05804 0.06038 0.06264 Eigenvalues --- 0.07493 0.08687 0.11619 0.12432 0.13800 Eigenvalues --- 0.14320 0.15576 0.15753 0.15954 0.16001 Eigenvalues --- 0.16026 0.16525 0.19212 0.20398 0.21314 Eigenvalues --- 0.23075 0.24939 0.30584 0.33549 0.33675 Eigenvalues --- 0.33767 0.34164 0.34351 0.35396 0.37206 Eigenvalues --- 0.37230 0.37240 0.37386 0.38501 0.40246 Eigenvalues --- 0.41070 0.43736 0.46200 0.47253 0.58223 Eigenvalues --- 0.80894 RFO step: Lambda=-4.04423323D-03 EMin= 1.31949542D-02 Quartic linear search produced a step of 0.19100. Iteration 1 RMS(Cart)= 0.03847401 RMS(Int)= 0.00120543 Iteration 2 RMS(Cart)= 0.00150222 RMS(Int)= 0.00037437 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00037437 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82205 -0.00169 0.00537 -0.00723 -0.00186 2.82019 R2 2.83310 -0.00088 0.00442 0.00230 0.00659 2.83969 R3 2.52484 0.00016 -0.00099 -0.00686 -0.00785 2.51699 R4 2.88661 -0.00285 0.00514 0.00243 0.00769 2.89430 R5 2.52355 -0.00427 0.00368 -0.00448 -0.00080 2.52275 R6 2.82714 -0.00028 0.00559 0.01265 0.01845 2.84559 R7 2.09520 -0.00179 0.00294 -0.00230 0.00064 2.09584 R8 2.80023 -0.00889 0.01374 -0.05826 -0.04461 2.75562 R9 2.55284 -0.00376 -0.00071 -0.00832 -0.00876 2.54408 R10 2.04220 -0.00032 -0.00048 -0.00239 -0.00288 2.03932 R11 2.79691 -0.00025 0.00772 0.01370 0.02143 2.81834 R12 2.05573 -0.00098 0.00021 -0.00230 -0.00209 2.05364 R13 2.07638 0.00003 0.00025 0.00277 0.00302 2.07940 R14 3.73497 -0.01779 -0.00765 -0.07119 -0.07891 3.65606 R15 2.04000 -0.00026 -0.00077 -0.00227 -0.00304 2.03696 R16 2.04651 -0.00086 0.00011 0.00054 0.00065 2.04716 R17 2.04365 -0.00082 -0.00098 -0.00333 -0.00432 2.03933 R18 2.05212 -0.00168 -0.00006 -0.00086 -0.00092 2.05120 R19 2.74673 -0.00348 0.00615 -0.00710 -0.00095 2.74578 R20 3.08157 0.00981 0.01130 0.04458 0.05563 3.13721 A1 1.97773 -0.00065 -0.00057 -0.00506 -0.00565 1.97208 A2 2.14933 0.00393 0.00165 -0.00073 0.00055 2.14988 A3 2.15567 -0.00326 -0.00059 0.00651 0.00555 2.16122 A4 1.95139 0.00103 -0.00146 0.00255 0.00091 1.95230 A5 2.17644 0.00280 0.00159 -0.00384 -0.00317 2.17327 A6 2.15197 -0.00371 0.00055 0.00577 0.00542 2.15739 A7 1.92237 -0.00002 -0.00476 -0.01386 -0.01896 1.90341 A8 2.00738 0.00026 -0.00413 -0.00717 -0.01259 1.99479 A9 1.81289 -0.00023 0.00546 0.01990 0.02563 1.83852 A10 2.02568 -0.00024 -0.00382 -0.01130 -0.01604 2.00964 A11 1.88417 0.00023 0.00019 0.00514 0.00557 1.88974 A12 1.78885 0.00001 0.01071 0.01523 0.02601 1.81486 A13 2.00757 0.00106 -0.00056 0.00084 0.00005 2.00763 A14 2.09212 -0.00139 -0.00007 -0.00449 -0.00605 2.08606 A15 2.17563 0.00055 0.00181 0.01233 0.01271 2.18834 A16 2.04187 -0.00031 0.00008 -0.00663 -0.00665 2.03522 A17 2.15236 0.00169 0.00174 0.01597 0.01669 2.16904 A18 2.08385 -0.00125 -0.00019 -0.00451 -0.00576 2.07809 A19 1.95252 0.00064 -0.00261 -0.00792 -0.01083 1.94169 A20 1.98209 0.00115 0.00078 0.00958 0.01024 1.99232 A21 1.78958 -0.00057 0.00498 0.01176 0.01674 1.80632 A22 2.01695 -0.00119 -0.00267 -0.01460 -0.01728 1.99967 A23 1.77789 0.00045 0.00439 0.00833 0.01305 1.79095 A24 1.91844 -0.00057 -0.00353 -0.00389 -0.00761 1.91083 A25 2.17417 -0.00176 -0.00105 -0.00554 -0.00677 2.16740 A26 2.15202 0.00071 -0.00123 -0.00741 -0.00883 2.14319 A27 1.95669 0.00107 0.00228 0.01378 0.01587 1.97256 A28 2.17436 -0.00209 -0.00103 -0.00713 -0.00818 2.16618 A29 2.14782 0.00097 -0.00043 -0.00507 -0.00553 2.14230 A30 1.96086 0.00113 0.00146 0.01240 0.01384 1.97470 A31 1.82936 -0.00188 -0.00381 -0.00946 -0.01346 1.81590 A32 1.66374 0.00282 -0.00015 0.00899 0.00855 1.67229 A33 2.10937 -0.00371 -0.00312 -0.03615 -0.03939 2.06997 A34 2.09877 -0.00469 -0.00228 -0.01625 -0.01863 2.08014 D1 -0.06164 -0.00028 -0.00340 -0.00532 -0.00860 -0.07024 D2 -3.11713 -0.00155 -0.01048 -0.06238 -0.07251 3.09354 D3 3.04848 0.00061 0.00605 0.01972 0.02575 3.07423 D4 -0.00702 -0.00067 -0.00103 -0.03734 -0.03816 -0.04518 D5 -0.78626 0.00085 -0.00082 -0.01410 -0.01504 -0.80130 D6 -3.10803 0.00085 0.00493 0.00561 0.01062 -3.09741 D7 1.10629 0.00131 0.00572 -0.00169 0.00405 1.11034 D8 2.38694 -0.00019 -0.01043 -0.03910 -0.04955 2.33740 D9 0.06517 -0.00019 -0.00468 -0.01938 -0.02388 0.04129 D10 -2.00370 0.00027 -0.00388 -0.02668 -0.03045 -2.03415 D11 3.13533 -0.00007 -0.00399 0.01325 0.00922 -3.13864 D12 0.02245 -0.00071 -0.00405 -0.02600 -0.03009 -0.00764 D13 -0.04093 0.00097 0.00643 0.04061 0.04707 0.00614 D14 3.12937 0.00034 0.00637 0.00136 0.00776 3.13714 D15 0.88875 -0.00109 0.00828 0.01605 0.02422 0.91297 D16 -3.06548 -0.00121 -0.00694 -0.02089 -0.02750 -3.09298 D17 -1.12521 -0.00122 0.00724 0.00590 0.01317 -1.11204 D18 -2.33753 0.00054 0.01534 0.07162 0.08695 -2.25058 D19 -0.00857 0.00042 0.00012 0.03468 0.03523 0.02666 D20 1.93170 0.00040 0.01429 0.06147 0.07590 2.00760 D21 3.11234 0.00053 0.00299 0.01005 0.01304 3.12538 D22 -0.04898 0.00069 0.00333 0.02422 0.02756 -0.02142 D23 0.06641 -0.00116 -0.00476 -0.05312 -0.05789 0.00852 D24 -3.09491 -0.00100 -0.00442 -0.03895 -0.04338 -3.13829 D25 -0.89444 0.00108 -0.00939 -0.00973 -0.01907 -0.91351 D26 2.37535 -0.00084 -0.01774 -0.08115 -0.09851 2.27683 D27 3.06911 0.00094 0.00616 0.02556 0.03140 3.10051 D28 0.05571 -0.00098 -0.00219 -0.04587 -0.04804 0.00767 D29 1.07406 0.00092 -0.00523 0.00947 0.00438 1.07844 D30 -1.93935 -0.00100 -0.01358 -0.06195 -0.07505 -2.01440 D31 1.14365 -0.00071 -0.00649 -0.01589 -0.02227 1.12139 D32 -0.89716 -0.00068 -0.00382 -0.01209 -0.01582 -0.91298 D33 -3.04418 -0.00052 -0.00500 -0.00958 -0.01403 -3.05821 D34 0.02116 -0.00004 0.00467 -0.00502 -0.00023 0.02093 D35 -3.01112 -0.00135 -0.00847 -0.05607 -0.06516 -3.07628 D36 3.02757 0.00183 0.01325 0.06884 0.08291 3.11048 D37 -0.00470 0.00052 0.00012 0.01778 0.01798 0.01328 D38 0.84262 -0.00077 0.00089 0.02011 0.02099 0.86361 D39 -3.13617 0.00041 -0.00333 0.01207 0.00893 -3.12724 D40 -1.05741 -0.00058 -0.00603 0.00546 -0.00051 -1.05793 D41 -2.40380 0.00068 0.01370 0.07042 0.08385 -2.31995 D42 -0.09940 0.00186 0.00947 0.06239 0.07180 -0.02761 D43 1.97935 0.00087 0.00678 0.05578 0.06235 2.04170 D44 3.12461 0.00246 0.00144 0.03509 0.03634 -3.12224 D45 -0.99641 -0.00100 -0.00315 -0.00306 -0.00645 -1.00286 D46 -1.13589 0.00311 0.00169 0.03346 0.03522 -1.10067 D47 1.02628 -0.00034 -0.00291 -0.00469 -0.00757 1.01871 D48 1.01143 0.00171 -0.00061 0.01923 0.01868 1.03011 D49 -3.10959 -0.00175 -0.00520 -0.01892 -0.02410 -3.13369 D50 -0.09702 0.00080 0.00542 0.00991 0.01537 -0.08165 D51 1.83652 -0.00078 -0.00040 -0.00728 -0.00753 1.82900 Item Value Threshold Converged? Maximum Force 0.017786 0.000450 NO RMS Force 0.002645 0.000300 NO Maximum Displacement 0.159494 0.001800 NO RMS Displacement 0.038577 0.001200 NO Predicted change in Energy=-2.241417D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.283664 0.125767 -0.067230 2 6 0 -0.791638 0.131120 -0.099267 3 6 0 -0.236108 1.480159 -0.565396 4 6 0 -0.846917 2.577132 0.265904 5 6 0 -2.191712 2.563542 0.327451 6 6 0 -2.882764 1.462277 -0.403266 7 6 0 -3.002440 -0.954785 0.232469 8 6 0 -0.024497 -0.916006 0.212501 9 1 0 0.869158 1.513500 -0.650884 10 1 0 -0.208230 3.320917 0.716961 11 1 0 -2.788813 3.316496 0.834927 12 1 0 -3.981066 1.491445 -0.342473 13 1 0 -4.079811 -0.977581 0.257867 14 1 0 1.053936 -0.909220 0.173254 15 16 0 -2.329766 1.757565 -2.233589 16 8 0 -2.880826 3.061174 -2.562462 17 8 0 -0.700600 1.634780 -1.938973 18 1 0 -2.552803 -1.911723 0.468392 19 1 0 -0.433522 -1.867063 0.538663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492379 0.000000 3 C 2.505001 1.531599 0.000000 4 C 2.860840 2.473739 1.505822 0.000000 5 C 2.471229 2.838833 2.407339 1.346271 0.000000 6 C 1.502697 2.497440 2.651678 2.415650 1.491404 7 C 1.331936 2.485334 3.770694 4.137854 3.611776 8 C 2.503473 1.334982 2.528143 3.589044 4.100888 9 H 3.493815 2.230135 1.109069 2.217370 3.380629 10 H 3.889905 3.343860 2.243570 1.079162 2.158596 11 H 3.354074 3.874022 3.442287 2.154392 1.086739 12 H 2.195907 3.475929 3.751604 3.372199 2.190885 13 H 2.132888 3.488387 4.635978 4.804961 4.013640 14 H 3.502656 2.136051 2.814062 3.971961 4.755847 15 S 2.712563 3.092975 2.691324 3.019602 2.688416 16 O 3.898640 4.360878 3.671841 3.517206 3.012326 17 O 2.878651 2.377772 1.458209 2.402274 2.867524 18 H 2.123840 2.756292 4.235641 4.806336 4.492020 19 H 2.785948 2.127895 3.530129 4.471707 4.771384 6 7 8 9 10 6 C 0.000000 7 C 2.502133 0.000000 8 C 3.768964 2.978262 0.000000 9 H 3.760433 4.675684 2.728837 0.000000 10 H 3.444210 5.130689 4.270802 2.509685 0.000000 11 H 2.231609 4.318846 5.093420 4.340413 2.583282 12 H 1.100370 2.696722 4.664574 4.860070 4.324773 13 H 2.796949 1.077911 4.056035 5.614589 5.803188 14 H 4.631844 4.057063 1.079168 2.565720 4.447779 15 S 1.934705 3.727033 4.294834 3.577379 3.956100 16 O 2.686745 4.894319 5.628232 4.484619 4.238496 17 O 2.673947 4.088945 3.404770 2.034213 3.184254 18 H 3.500363 1.083311 2.729334 4.969381 5.739280 19 H 4.239166 2.743236 1.085446 3.813162 5.195930 11 12 13 14 15 11 H 0.000000 12 H 2.477610 0.000000 13 H 4.520925 2.542881 0.000000 14 H 5.749888 5.601822 5.134899 0.000000 15 S 3.472287 2.524664 4.092802 4.934984 0.000000 16 O 3.408211 2.933075 5.069848 6.223385 1.453004 17 O 3.857891 3.651139 4.803082 3.743238 1.660138 18 H 5.246363 3.778755 1.802414 3.755087 4.562250 19 H 5.701268 4.963975 3.763702 1.806520 4.941564 16 17 18 19 16 O 0.000000 17 O 2.678941 0.000000 18 H 5.832956 4.669448 0.000000 19 H 6.316153 4.298013 2.120916 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.074312 -0.944824 -0.170106 2 6 0 -1.533898 0.432220 0.175911 3 6 0 -0.418220 1.466723 0.000233 4 6 0 0.164482 1.331551 -1.381681 5 6 0 0.553959 0.087067 -1.716362 6 6 0 0.332514 -0.978978 -0.697149 7 6 0 -1.838997 -2.025952 -0.027032 8 6 0 -2.758915 0.733507 0.612644 9 1 0 -0.702022 2.498070 0.293173 10 1 0 0.281979 2.209923 -1.997511 11 1 0 1.046102 -0.169765 -2.650618 12 1 0 0.675777 -1.979701 -0.999698 13 1 0 -1.522950 -3.027639 -0.269170 14 1 0 -3.079986 1.729924 0.874688 15 16 0 1.390434 -0.359033 0.799366 16 8 0 2.752498 -0.361667 0.293407 17 8 0 0.607919 1.095431 0.967475 18 1 0 -2.850374 -1.982448 0.358696 19 1 0 -3.538494 -0.011832 0.734790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649909 0.9637171 0.8578255 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6231509567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003042 -0.002238 -0.001343 Ang= 0.46 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) = -0.321587960948E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9991 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 0.006698438 0.005348235 -0.001116918 2 6 -0.001458191 0.000654398 -0.001944577 3 6 -0.001498827 -0.001794989 0.001921796 4 6 -0.002287715 -0.001294864 -0.002130200 5 6 0.000296992 -0.000337799 0.000102272 6 6 0.005080912 0.001154316 -0.007883566 7 6 -0.003620151 -0.004458982 -0.000457532 8 6 -0.001708109 0.002509572 0.000188123 9 1 -0.001613009 0.000229596 -0.001129497 10 1 0.000538123 -0.000257782 0.000110130 11 1 -0.000254771 -0.001438162 -0.000554436 12 1 -0.000131288 0.000421842 0.000368562 13 1 -0.000756432 0.000347826 0.000475543 14 1 0.000378201 0.000567409 -0.000171778 15 16 -0.011633763 -0.005461129 0.011446411 16 8 0.003373788 0.001310525 -0.000172765 17 8 0.008547349 0.001275069 0.001102876 18 1 -0.001188829 0.000258959 0.000281899 19 1 0.001237285 0.000965960 -0.000436342 ------------------------------------------------------------------- Cartesian Forces: Max 0.011633763 RMS 0.003328615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010699503 RMS 0.001923496 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.88D-03 DEPred=-2.24D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 3.7412D+00 9.8680D-01 Trust test= 1.29D+00 RLast= 3.29D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01290 0.01327 0.01330 0.01337 0.01434 Eigenvalues --- 0.01602 0.01836 0.02030 0.02132 0.02594 Eigenvalues --- 0.02771 0.04328 0.05382 0.06003 0.06447 Eigenvalues --- 0.06943 0.08203 0.11402 0.12465 0.13585 Eigenvalues --- 0.13845 0.15363 0.15955 0.15999 0.16019 Eigenvalues --- 0.16035 0.16518 0.18578 0.19307 0.21277 Eigenvalues --- 0.23484 0.24976 0.29068 0.33538 0.33668 Eigenvalues --- 0.33796 0.34140 0.34330 0.35510 0.37192 Eigenvalues --- 0.37230 0.37236 0.37579 0.38785 0.40078 Eigenvalues --- 0.41592 0.43659 0.46060 0.47292 0.55856 Eigenvalues --- 0.78006 RFO step: Lambda=-1.59914155D-03 EMin= 1.28970694D-02 Quartic linear search produced a step of 0.51392. Iteration 1 RMS(Cart)= 0.02672505 RMS(Int)= 0.00071310 Iteration 2 RMS(Cart)= 0.00080126 RMS(Int)= 0.00029266 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00029266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82019 -0.00069 -0.00095 -0.00536 -0.00628 2.81391 R2 2.83969 -0.00227 0.00338 -0.00023 0.00305 2.84273 R3 2.51699 0.00620 -0.00403 0.01791 0.01388 2.53087 R4 2.89430 -0.00360 0.00395 -0.00525 -0.00116 2.89314 R5 2.52275 -0.00332 -0.00041 -0.00878 -0.00919 2.51356 R6 2.84559 -0.00196 0.00948 -0.00353 0.00616 2.85175 R7 2.09584 -0.00151 0.00033 -0.00466 -0.00434 2.09150 R8 2.75562 -0.00358 -0.02293 0.01071 -0.01213 2.74349 R9 2.54408 -0.00195 -0.00450 -0.00272 -0.00704 2.53704 R10 2.03932 0.00019 -0.00148 0.00082 -0.00066 2.03866 R11 2.81834 -0.00277 0.01102 -0.00094 0.01002 2.82836 R12 2.05364 -0.00112 -0.00107 -0.00327 -0.00435 2.04929 R13 2.07940 0.00016 0.00155 0.00228 0.00383 2.08322 R14 3.65606 -0.01070 -0.04055 -0.03455 -0.07532 3.58074 R15 2.03696 0.00076 -0.00156 0.00252 0.00095 2.03791 R16 2.04716 -0.00066 0.00033 -0.00084 -0.00050 2.04666 R17 2.03933 0.00039 -0.00222 0.00146 -0.00076 2.03858 R18 2.05120 -0.00144 -0.00047 -0.00347 -0.00394 2.04725 R19 2.74578 -0.00006 -0.00049 0.00791 0.00742 2.75320 R20 3.13721 0.00435 0.02859 0.02072 0.04913 3.18634 A1 1.97208 -0.00086 -0.00290 -0.00385 -0.00672 1.96536 A2 2.14988 0.00500 0.00028 0.01298 0.01307 2.16295 A3 2.16122 -0.00415 0.00285 -0.00912 -0.00645 2.15477 A4 1.95230 0.00091 0.00047 0.00549 0.00575 1.95806 A5 2.17327 0.00369 -0.00163 0.00526 0.00286 2.17613 A6 2.15739 -0.00459 0.00278 -0.01057 -0.00856 2.14882 A7 1.90341 -0.00037 -0.00975 0.00534 -0.00450 1.89891 A8 1.99479 0.00056 -0.00647 0.00614 -0.00089 1.99390 A9 1.83852 -0.00050 0.01317 -0.00606 0.00733 1.84585 A10 2.00964 0.00026 -0.00824 0.00203 -0.00661 2.00303 A11 1.88974 0.00114 0.00286 0.00049 0.00349 1.89323 A12 1.81486 -0.00112 0.01336 -0.00996 0.00332 1.81818 A13 2.00763 0.00043 0.00003 0.00395 0.00372 2.01135 A14 2.08606 -0.00073 -0.00311 -0.00543 -0.00972 2.07634 A15 2.18834 0.00031 0.00653 0.00179 0.00715 2.19549 A16 2.03522 0.00006 -0.00342 -0.00297 -0.00641 2.02880 A17 2.16904 0.00104 0.00858 0.00925 0.01728 2.18632 A18 2.07809 -0.00110 -0.00296 -0.00672 -0.01024 2.06786 A19 1.94169 0.00030 -0.00557 0.00500 -0.00077 1.94092 A20 1.99232 0.00044 0.00526 0.00248 0.00767 2.00000 A21 1.80632 -0.00063 0.00860 -0.00509 0.00343 1.80974 A22 1.99967 -0.00086 -0.00888 -0.00792 -0.01677 1.98290 A23 1.79095 0.00097 0.00671 0.00453 0.01143 1.80238 A24 1.91083 -0.00016 -0.00391 0.00141 -0.00256 1.90826 A25 2.16740 -0.00101 -0.00348 -0.00466 -0.00882 2.15858 A26 2.14319 0.00155 -0.00454 0.00339 -0.00183 2.14136 A27 1.97256 -0.00053 0.00816 0.00197 0.00945 1.98200 A28 2.16618 -0.00131 -0.00420 -0.00674 -0.01097 2.15521 A29 2.14230 0.00143 -0.00284 0.00256 -0.00031 2.14199 A30 1.97470 -0.00012 0.00711 0.00420 0.01128 1.98598 A31 1.81590 0.00106 -0.00692 0.01607 0.00932 1.82522 A32 1.67229 0.00218 0.00439 0.01253 0.01661 1.68890 A33 2.06997 -0.00356 -0.02025 -0.04748 -0.06775 2.00223 A34 2.08014 -0.00369 -0.00957 -0.02143 -0.03080 2.04933 D1 -0.07024 -0.00025 -0.00442 -0.00425 -0.00854 -0.07878 D2 3.09354 -0.00069 -0.03726 -0.01299 -0.05023 3.04332 D3 3.07423 0.00008 0.01323 -0.00969 0.00363 3.07786 D4 -0.04518 -0.00035 -0.01961 -0.01843 -0.03805 -0.08323 D5 -0.80130 0.00017 -0.00773 0.00478 -0.00309 -0.80439 D6 -3.09741 0.00071 0.00546 0.00911 0.01456 -3.08284 D7 1.11034 0.00109 0.00208 0.00939 0.01140 1.12174 D8 2.33740 -0.00015 -0.02546 0.01031 -0.01516 2.32223 D9 0.04129 0.00039 -0.01227 0.01464 0.00249 0.04378 D10 -2.03415 0.00077 -0.01565 0.01492 -0.00067 -2.03482 D11 -3.13864 -0.00063 0.00474 -0.05380 -0.04909 3.09546 D12 -0.00764 0.00009 -0.01546 0.03408 0.01857 0.01093 D13 0.00614 -0.00027 0.02419 -0.05985 -0.03561 -0.02947 D14 3.13714 0.00045 0.00399 0.02803 0.03204 -3.11401 D15 0.91297 -0.00043 0.01245 -0.00631 0.00621 0.91918 D16 -3.09298 0.00007 -0.01413 0.00640 -0.00755 -3.10053 D17 -1.11204 -0.00131 0.00677 -0.00626 0.00051 -1.11153 D18 -2.25058 0.00013 0.04469 0.00257 0.04730 -2.20327 D19 0.02666 0.00062 0.01811 0.01528 0.03354 0.06020 D20 2.00760 -0.00075 0.03901 0.00262 0.04160 2.04920 D21 3.12538 0.00031 0.00670 0.01319 0.01982 -3.13798 D22 -0.02142 0.00035 0.01416 0.01590 0.03000 0.00857 D23 0.00852 -0.00027 -0.02975 0.00322 -0.02646 -0.01794 D24 -3.13829 -0.00023 -0.02229 0.00593 -0.01629 3.12861 D25 -0.91351 0.00056 -0.00980 0.01867 0.00880 -0.90471 D26 2.27683 0.00024 -0.05063 0.01210 -0.03822 2.23861 D27 3.10051 -0.00010 0.01614 0.00359 0.01953 3.12005 D28 0.00767 -0.00042 -0.02469 -0.00298 -0.02749 -0.01982 D29 1.07844 0.00038 0.00225 0.01455 0.01694 1.09538 D30 -2.01440 0.00005 -0.03857 0.00798 -0.03008 -2.04448 D31 1.12139 0.00014 -0.01144 0.00425 -0.00700 1.11439 D32 -0.91298 0.00029 -0.00813 0.00092 -0.00721 -0.92018 D33 -3.05821 0.00002 -0.00721 0.00382 -0.00310 -3.06131 D34 0.02093 -0.00017 -0.00012 -0.01601 -0.01600 0.00492 D35 -3.07628 -0.00012 -0.03349 -0.00411 -0.03812 -3.11440 D36 3.11048 0.00014 0.04261 -0.00923 0.03417 -3.13854 D37 0.01328 0.00020 0.00924 0.00267 0.01205 0.02533 D38 0.86361 0.00013 0.01079 0.00637 0.01714 0.88075 D39 -3.12724 0.00026 0.00459 0.00739 0.01212 -3.11512 D40 -1.05793 0.00025 -0.00026 0.00800 0.00782 -1.05011 D41 -2.31995 0.00014 0.04309 -0.00446 0.03842 -2.28153 D42 -0.02761 0.00026 0.03690 -0.00344 0.03339 0.00579 D43 2.04170 0.00025 0.03204 -0.00282 0.02909 2.07080 D44 -3.12224 0.00188 0.01867 0.03892 0.05751 -3.06473 D45 -1.00286 -0.00085 -0.00331 -0.00287 -0.00635 -1.00920 D46 -1.10067 0.00235 0.01810 0.04423 0.06230 -1.03837 D47 1.01871 -0.00038 -0.00389 0.00244 -0.00155 1.01716 D48 1.03011 0.00181 0.00960 0.03819 0.04783 1.07794 D49 -3.13369 -0.00092 -0.01239 -0.00360 -0.01602 3.13347 D50 -0.08165 0.00014 0.00790 -0.00348 0.00451 -0.07714 D51 1.82900 0.00166 -0.00387 0.00886 0.00483 1.83383 Item Value Threshold Converged? Maximum Force 0.010700 0.000450 NO RMS Force 0.001923 0.000300 NO Maximum Displacement 0.089296 0.001800 NO RMS Displacement 0.026731 0.001200 NO Predicted change in Energy=-1.238478D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.283168 0.113925 -0.091791 2 6 0 -0.794540 0.127456 -0.124877 3 6 0 -0.238862 1.474783 -0.593756 4 6 0 -0.848931 2.570919 0.245068 5 6 0 -2.189079 2.553351 0.323324 6 6 0 -2.881097 1.454506 -0.420839 7 6 0 -3.014283 -0.965556 0.214576 8 6 0 -0.020253 -0.894094 0.230275 9 1 0 0.864715 1.509345 -0.670392 10 1 0 -0.198485 3.288244 0.720680 11 1 0 -2.794470 3.275514 0.859970 12 1 0 -3.980336 1.496655 -0.348929 13 1 0 -4.090858 -0.960513 0.277370 14 1 0 1.057658 -0.861967 0.201690 15 16 0 -2.358155 1.749883 -2.217985 16 8 0 -2.836219 3.091885 -2.523155 17 8 0 -0.695454 1.634798 -1.962559 18 1 0 -2.569975 -1.918633 0.473847 19 1 0 -0.420288 -1.841002 0.572333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489056 0.000000 3 C 2.506609 1.530986 0.000000 4 C 2.864843 2.471908 1.509080 0.000000 5 C 2.476281 2.833829 2.409915 1.342546 0.000000 6 C 1.504310 2.490456 2.647964 2.412366 1.496705 7 C 1.339280 2.497431 3.783070 4.146847 3.616006 8 C 2.498122 1.330120 2.517617 3.562757 4.073983 9 H 3.491581 2.227180 1.106774 2.213952 3.376844 10 H 3.883595 3.325783 2.240092 1.078815 2.158802 11 H 3.341096 3.857449 3.447765 2.158630 1.084439 12 H 2.204187 3.474795 3.749540 3.363417 2.185665 13 H 2.135051 3.494451 4.639763 4.793970 3.995762 14 H 3.492794 2.125145 2.788207 3.927043 4.713861 15 S 2.683781 3.075429 2.684251 3.003080 2.670655 16 O 3.884023 4.325278 3.617162 3.447286 2.968375 17 O 2.886808 2.378860 1.451793 2.402809 2.880957 18 H 2.129202 2.774368 4.253133 4.813565 4.490699 19 H 2.780849 2.121554 3.519532 4.444759 4.743518 6 7 8 9 10 6 C 0.000000 7 C 2.505632 0.000000 8 C 3.758231 2.994925 0.000000 9 H 3.754515 4.685609 2.714937 0.000000 10 H 3.444135 5.126371 4.214761 2.495988 0.000000 11 H 2.228014 4.295524 5.047616 4.341773 2.599750 12 H 1.102395 2.704308 4.661912 4.855720 4.319288 13 H 2.789863 1.078416 4.071420 5.617486 5.779189 14 H 4.611656 4.073279 1.078768 2.533944 4.367092 15 S 1.894848 3.704250 4.295390 3.583265 3.958091 16 O 2.665100 4.897929 5.603488 4.431036 4.185531 17 O 2.680754 4.108373 3.414632 2.029670 3.190710 18 H 3.503616 1.083045 2.758640 4.985720 5.726819 19 H 4.231116 2.761016 1.083359 3.797423 5.136182 11 12 13 14 15 11 H 0.000000 12 H 2.456023 0.000000 13 H 4.468106 2.538138 0.000000 14 H 5.691307 5.589961 5.150015 0.000000 15 S 3.462907 2.487764 4.071278 4.934001 0.000000 16 O 3.388362 2.929338 5.083207 6.182233 1.456929 17 O 3.881299 3.662422 4.825111 3.740483 1.686138 18 H 5.213315 3.785535 1.808226 3.788183 4.555089 19 H 5.647850 4.966148 3.786205 1.811134 4.943243 16 17 18 19 16 O 0.000000 17 O 2.649575 0.000000 18 H 5.844502 4.698593 0.000000 19 H 6.304930 4.310751 2.153342 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076965 -0.941444 -0.144381 2 6 0 -1.521237 0.440870 0.185950 3 6 0 -0.397986 1.466420 0.011393 4 6 0 0.185105 1.318213 -1.372574 5 6 0 0.554356 0.071732 -1.707787 6 6 0 0.330946 -0.985688 -0.672375 7 6 0 -1.848155 -2.027621 -0.005978 8 6 0 -2.752482 0.769389 0.567172 9 1 0 -0.679821 2.500493 0.287457 10 1 0 0.273402 2.192316 -1.998664 11 1 0 1.011898 -0.214142 -2.648499 12 1 0 0.673377 -1.986626 -0.982439 13 1 0 -1.536658 -3.021679 -0.284906 14 1 0 -3.054358 1.778795 0.798926 15 16 0 1.377482 -0.389865 0.790570 16 8 0 2.735344 -0.322678 0.266797 17 8 0 0.620379 1.104680 0.980814 18 1 0 -2.869076 -1.978389 0.352190 19 1 0 -3.545749 0.039837 0.677394 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6708833 0.9735728 0.8605685 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 351.0483262003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002493 0.000363 0.002893 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334396640444E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9990 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 -0.000508571 -0.001621759 0.001163488 2 6 -0.004449657 0.004594552 -0.000608231 3 6 -0.002589244 -0.000078691 -0.000212889 4 6 0.000991424 -0.002771844 0.000958115 5 6 -0.001924951 -0.002543104 0.000754117 6 6 0.002784901 0.001206066 -0.003215346 7 6 0.002547747 0.004831954 0.001680952 8 6 0.001529500 -0.002195744 0.000295623 9 1 -0.000137986 0.000154517 -0.001325120 10 1 0.000208014 0.001111309 -0.000653439 11 1 0.000126295 0.000126085 -0.000633017 12 1 -0.000405695 -0.000907194 0.001147661 13 1 -0.000288702 -0.000588057 -0.001262053 14 1 0.001176509 -0.000569351 0.000262184 15 16 -0.004060428 -0.001068522 0.002839332 16 8 0.002339284 -0.000233464 -0.001016293 17 8 0.002615298 0.000626046 0.001251928 18 1 -0.001439881 0.000167387 -0.001456495 19 1 0.001486142 -0.000240186 0.000029484 ------------------------------------------------------------------- Cartesian Forces: Max 0.004831954 RMS 0.001824029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004905238 RMS 0.001188147 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -1.28D-03 DEPred=-1.24D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 3.7412D+00 7.0165D-01 Trust test= 1.03D+00 RLast= 2.34D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01243 0.01328 0.01332 0.01349 0.01481 Eigenvalues --- 0.01753 0.01935 0.02051 0.02136 0.02603 Eigenvalues --- 0.02814 0.04219 0.04678 0.06056 0.06642 Eigenvalues --- 0.06996 0.08055 0.11309 0.12460 0.12646 Eigenvalues --- 0.13755 0.15980 0.16001 0.16017 0.16035 Eigenvalues --- 0.16177 0.16667 0.19032 0.19539 0.21292 Eigenvalues --- 0.23462 0.24955 0.28396 0.33652 0.33670 Eigenvalues --- 0.33873 0.34164 0.34325 0.35558 0.37191 Eigenvalues --- 0.37230 0.37256 0.37577 0.39336 0.40862 Eigenvalues --- 0.42984 0.43816 0.45953 0.47280 0.57124 Eigenvalues --- 0.75290 RFO step: Lambda=-1.06351924D-03 EMin= 1.24333105D-02 Quartic linear search produced a step of 0.06334. Iteration 1 RMS(Cart)= 0.02449204 RMS(Int)= 0.00095613 Iteration 2 RMS(Cart)= 0.00084187 RMS(Int)= 0.00052640 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00052640 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81391 -0.00013 -0.00040 -0.00437 -0.00475 2.80916 R2 2.84273 -0.00223 0.00019 0.00083 0.00102 2.84376 R3 2.53087 -0.00424 0.00088 -0.01165 -0.01077 2.52010 R4 2.89314 -0.00153 -0.00007 -0.00019 -0.00025 2.89289 R5 2.51356 0.00491 -0.00058 0.00707 0.00649 2.52005 R6 2.85175 -0.00148 0.00039 0.00234 0.00273 2.85447 R7 2.09150 -0.00004 -0.00027 -0.00080 -0.00107 2.09043 R8 2.74349 -0.00216 -0.00077 -0.01392 -0.01465 2.72884 R9 2.53704 0.00030 -0.00045 -0.00147 -0.00190 2.53515 R10 2.03866 0.00058 -0.00004 0.00111 0.00107 2.03973 R11 2.82836 -0.00233 0.00063 0.00314 0.00380 2.83216 R12 2.04929 -0.00030 -0.00028 -0.00220 -0.00248 2.04681 R13 2.08322 0.00044 0.00024 0.00290 0.00314 2.08636 R14 3.58074 -0.00177 -0.00477 -0.03261 -0.03745 3.54330 R15 2.03791 0.00021 0.00006 0.00047 0.00053 2.03844 R16 2.04666 -0.00109 -0.00003 -0.00220 -0.00223 2.04443 R17 2.03858 0.00115 -0.00005 0.00220 0.00215 2.04072 R18 2.04725 -0.00033 -0.00025 -0.00149 -0.00174 2.04551 R19 2.75320 -0.00077 0.00047 0.00035 0.00082 2.75402 R20 3.18634 0.00053 0.00311 0.02379 0.02688 3.21322 A1 1.96536 0.00020 -0.00043 -0.00164 -0.00208 1.96328 A2 2.16295 0.00300 0.00083 0.01139 0.01220 2.17515 A3 2.15477 -0.00320 -0.00041 -0.00960 -0.01003 2.14474 A4 1.95806 -0.00031 0.00036 -0.00069 -0.00033 1.95772 A5 2.17613 0.00305 0.00018 0.00823 0.00836 2.18449 A6 2.14882 -0.00273 -0.00054 -0.00770 -0.00829 2.14053 A7 1.89891 -0.00045 -0.00028 -0.00570 -0.00602 1.89290 A8 1.99390 0.00030 -0.00006 0.00109 0.00102 1.99492 A9 1.84585 -0.00019 0.00046 0.00629 0.00680 1.85265 A10 2.00303 0.00024 -0.00042 -0.00064 -0.00103 2.00200 A11 1.89323 0.00120 0.00022 0.00770 0.00792 1.90115 A12 1.81818 -0.00107 0.00021 -0.00743 -0.00725 1.81093 A13 2.01135 -0.00022 0.00024 0.00016 0.00036 2.01171 A14 2.07634 0.00021 -0.00062 -0.00304 -0.00368 2.07267 A15 2.19549 0.00002 0.00045 0.00288 0.00331 2.19881 A16 2.02880 0.00002 -0.00041 -0.00438 -0.00477 2.02403 A17 2.18632 0.00000 0.00109 0.00785 0.00894 2.19526 A18 2.06786 -0.00004 -0.00065 -0.00347 -0.00413 2.06372 A19 1.94092 -0.00037 -0.00005 -0.00472 -0.00485 1.93608 A20 2.00000 -0.00025 0.00049 -0.00295 -0.00251 1.99749 A21 1.80974 -0.00040 0.00022 0.00134 0.00155 1.81130 A22 1.98290 -0.00024 -0.00106 -0.00630 -0.00742 1.97548 A23 1.80238 0.00111 0.00072 0.01265 0.01341 1.81579 A24 1.90826 0.00031 -0.00016 0.00282 0.00269 1.91095 A25 2.15858 -0.00033 -0.00056 -0.00179 -0.00545 2.15313 A26 2.14136 0.00132 -0.00012 0.00493 0.00171 2.14307 A27 1.98200 -0.00088 0.00060 0.00382 0.00130 1.98330 A28 2.15521 -0.00010 -0.00070 -0.00339 -0.00409 2.15112 A29 2.14199 0.00155 -0.00002 0.00509 0.00507 2.14706 A30 1.98598 -0.00146 0.00071 -0.00170 -0.00099 1.98499 A31 1.82522 0.00232 0.00059 0.01688 0.01755 1.84277 A32 1.68890 -0.00006 0.00105 0.00382 0.00478 1.69368 A33 2.00223 -0.00179 -0.00429 -0.04409 -0.04832 1.95391 A34 2.04933 -0.00038 -0.00195 -0.01151 -0.01341 2.03593 D1 -0.07878 -0.00006 -0.00054 -0.00365 -0.00416 -0.08295 D2 3.04332 0.00018 -0.00318 -0.01247 -0.01570 3.02761 D3 3.07786 -0.00040 0.00023 -0.01498 -0.01480 3.06306 D4 -0.08323 -0.00016 -0.00241 -0.02381 -0.02634 -0.10957 D5 -0.80439 -0.00059 -0.00020 -0.00732 -0.00750 -0.81189 D6 -3.08284 0.00032 0.00092 0.00871 0.00966 -3.07319 D7 1.12174 0.00034 0.00072 0.00595 0.00669 1.12843 D8 2.32223 -0.00019 -0.00096 0.00417 0.00315 2.32538 D9 0.04378 0.00072 0.00016 0.02020 0.02030 0.06408 D10 -2.03482 0.00074 -0.00004 0.01744 0.01733 -2.01749 D11 3.09546 0.00140 -0.00311 0.08578 0.08256 -3.10516 D12 0.01093 -0.00099 0.00118 -0.07376 -0.07247 -0.06154 D13 -0.02947 0.00098 -0.00226 0.07314 0.07076 0.04128 D14 -3.11401 -0.00141 0.00203 -0.08640 -0.08426 3.08491 D15 0.91918 0.00045 0.00039 0.00918 0.00957 0.92875 D16 -3.10053 0.00064 -0.00048 0.00426 0.00380 -3.09673 D17 -1.11153 -0.00062 0.00003 -0.00028 -0.00024 -1.11177 D18 -2.20327 0.00014 0.00300 0.01764 0.02056 -2.18271 D19 0.06020 0.00032 0.00212 0.01271 0.01479 0.07499 D20 2.04920 -0.00094 0.00263 0.00818 0.01075 2.05995 D21 -3.13798 -0.00009 0.00126 0.00565 0.00690 -3.13108 D22 0.00857 -0.00012 0.00190 0.00659 0.00849 0.01706 D23 -0.01794 0.00022 -0.00168 -0.00400 -0.00568 -0.02362 D24 3.12861 0.00018 -0.00103 -0.00306 -0.00409 3.12452 D25 -0.90471 -0.00041 0.00056 -0.00401 -0.00344 -0.90815 D26 2.23861 0.00029 -0.00242 -0.00582 -0.00821 2.23040 D27 3.12005 -0.00063 0.00124 0.00001 0.00124 3.12129 D28 -0.01982 0.00008 -0.00174 -0.00181 -0.00353 -0.02335 D29 1.09538 -0.00024 0.00107 0.00448 0.00559 1.10097 D30 -2.04448 0.00047 -0.00191 0.00267 0.00082 -2.04366 D31 1.11439 0.00032 -0.00044 -0.00463 -0.00503 1.10936 D32 -0.92018 0.00036 -0.00046 -0.00498 -0.00545 -0.92563 D33 -3.06131 0.00007 -0.00020 -0.00404 -0.00422 -3.06553 D34 0.00492 -0.00016 -0.00101 -0.00574 -0.00672 -0.00179 D35 -3.11440 0.00052 -0.00241 -0.00575 -0.00817 -3.12257 D36 -3.13854 -0.00092 0.00216 -0.00379 -0.00156 -3.14009 D37 0.02533 -0.00024 0.00076 -0.00380 -0.00301 0.02232 D38 0.88075 0.00067 0.00109 0.01217 0.01322 0.89396 D39 -3.11512 -0.00023 0.00077 -0.00196 -0.00118 -3.11630 D40 -1.05011 0.00071 0.00050 0.00615 0.00664 -1.04347 D41 -2.28153 0.00004 0.00243 0.01233 0.01473 -2.26680 D42 0.00579 -0.00086 0.00212 -0.00181 0.00034 0.00612 D43 2.07080 0.00008 0.00184 0.00630 0.00816 2.07896 D44 -3.06473 0.00099 0.00364 0.03578 0.03942 -3.02530 D45 -1.00920 -0.00032 -0.00040 -0.00538 -0.00583 -1.01503 D46 -1.03837 0.00087 0.00395 0.03600 0.03994 -0.99843 D47 1.01716 -0.00044 -0.00010 -0.00516 -0.00531 1.01184 D48 1.07794 0.00135 0.00303 0.03703 0.04010 1.11804 D49 3.13347 0.00004 -0.00101 -0.00412 -0.00515 3.12832 D50 -0.07714 0.00003 0.00029 0.00623 0.00653 -0.07061 D51 1.83383 0.00212 0.00031 0.01474 0.01499 1.84881 Item Value Threshold Converged? Maximum Force 0.004905 0.000450 NO RMS Force 0.001188 0.000300 NO Maximum Displacement 0.107262 0.001800 NO RMS Displacement 0.024567 0.001200 NO Predicted change in Energy=-5.590817D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.283553 0.113736 -0.077515 2 6 0 -0.797711 0.127529 -0.121011 3 6 0 -0.246516 1.469863 -0.608696 4 6 0 -0.846429 2.568627 0.236586 5 6 0 -2.184484 2.551901 0.331788 6 6 0 -2.881646 1.453453 -0.412207 7 6 0 -3.022877 -0.953616 0.226780 8 6 0 -0.009125 -0.881750 0.250274 9 1 0 0.855589 1.504241 -0.697428 10 1 0 -0.186192 3.282511 0.705111 11 1 0 -2.789494 3.265621 0.877436 12 1 0 -3.981214 1.498025 -0.323322 13 1 0 -4.101549 -0.949447 0.220609 14 1 0 1.069164 -0.834737 0.214542 15 16 0 -2.386809 1.729498 -2.199575 16 8 0 -2.807487 3.088267 -2.516886 17 8 0 -0.705533 1.622058 -1.969355 18 1 0 -2.593995 -1.928417 0.417195 19 1 0 -0.392217 -1.827866 0.610522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486543 0.000000 3 C 2.504147 1.530853 0.000000 4 C 2.861901 2.467632 1.510523 0.000000 5 C 2.474266 2.829443 2.410609 1.341542 0.000000 6 C 1.504850 2.487097 2.642496 2.409700 1.498717 7 C 1.333580 2.498239 3.778816 4.140437 3.605909 8 C 2.504289 1.333554 2.514809 3.550545 4.065562 9 H 3.488841 2.227328 1.106206 2.214084 3.376229 10 H 3.879763 3.318184 2.239513 1.079379 2.160169 11 H 3.332009 3.848599 3.449648 2.161479 1.083127 12 H 2.204253 3.471870 3.745691 3.359548 2.183589 13 H 2.127050 3.491694 4.626239 4.793006 3.993361 14 H 3.496514 2.126917 2.778473 3.905492 4.697796 15 S 2.669174 3.067892 2.679396 3.001964 2.669285 16 O 3.882380 4.306435 3.580362 3.420143 2.964923 17 O 2.888641 2.378758 1.444041 2.404583 2.889146 18 H 2.124030 2.782664 4.255751 4.828045 4.499805 19 H 2.796491 2.126767 3.518911 4.435684 4.740493 6 7 8 9 10 6 C 0.000000 7 C 2.494440 0.000000 8 C 3.760776 3.014701 0.000000 9 H 3.748447 4.683772 2.709026 0.000000 10 H 3.443737 5.120582 4.192768 2.492924 0.000000 11 H 2.226123 4.275486 5.032343 4.343879 2.609054 12 H 1.104055 2.689157 4.665816 4.851254 4.317900 13 H 2.768130 1.078698 4.093092 5.606834 5.785692 14 H 4.608419 4.093786 1.079904 2.519547 4.332241 15 S 1.875033 3.672994 4.298112 3.580549 3.961283 16 O 2.666044 4.889879 5.590084 4.386079 4.158146 17 O 2.681157 4.102096 3.417718 2.017123 3.190547 18 H 3.493951 1.081867 2.793731 4.992510 5.747537 19 H 4.243852 2.798561 1.082439 3.790869 5.115403 11 12 13 14 15 11 H 0.000000 12 H 2.446714 0.000000 13 H 4.463149 2.510071 0.000000 14 H 5.669357 5.589043 5.171989 0.000000 15 S 3.462632 2.473062 3.996795 4.934269 0.000000 16 O 3.399000 2.952665 5.046941 6.154598 1.457363 17 O 3.892096 3.668092 4.789729 3.735613 1.700362 18 H 5.218053 3.770046 1.808245 3.828308 4.502306 19 H 5.635760 4.981417 3.831814 1.810729 4.952765 16 17 18 19 16 O 0.000000 17 O 2.620642 0.000000 18 H 5.815628 4.676301 0.000000 19 H 6.307342 4.319249 2.212535 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076331 -0.941298 -0.151631 2 6 0 -1.518689 0.436514 0.188607 3 6 0 -0.391958 1.460653 0.030085 4 6 0 0.184361 1.326240 -1.359688 5 6 0 0.548632 0.083738 -1.710729 6 6 0 0.333243 -0.979978 -0.677158 7 6 0 -1.829787 -2.033587 -0.018796 8 6 0 -2.754502 0.777698 0.555660 9 1 0 -0.670432 2.491963 0.317389 10 1 0 0.266094 2.208917 -1.975529 11 1 0 0.993977 -0.202463 -2.655674 12 1 0 0.671743 -1.978697 -1.004138 13 1 0 -1.476978 -3.028343 -0.241448 14 1 0 -3.044682 1.791772 0.787271 15 16 0 1.368852 -0.414509 0.780069 16 8 0 2.726643 -0.282038 0.267464 17 8 0 0.619922 1.096973 0.993978 18 1 0 -2.824232 -2.011185 0.406659 19 1 0 -3.559457 0.060825 0.654720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6705354 0.9798651 0.8640264 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 351.3451400831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003075 0.000049 -0.001123 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.335997442983E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9990 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 0.002533990 0.003293461 0.000415043 2 6 -0.000125181 0.000741214 0.002389143 3 6 -0.001331410 0.000010272 0.000826597 4 6 0.001724973 -0.002051919 0.001419404 5 6 -0.002031823 -0.002558724 0.000083944 6 6 0.000871557 0.002482723 0.000787338 7 6 -0.001070416 -0.003673927 -0.007037869 8 6 -0.001149671 0.000826663 -0.001138037 9 1 0.000773877 0.000061745 -0.000559105 10 1 -0.000166989 0.001059512 -0.000659063 11 1 0.000349935 0.000706019 -0.000310605 12 1 -0.000355834 -0.001019257 0.001223469 13 1 -0.000594810 -0.000237491 0.002798700 14 1 0.000606385 -0.000595676 0.000193798 15 16 0.000763789 0.000614628 -0.001349881 16 8 0.000591387 -0.000164413 -0.001133878 17 8 -0.001307097 0.000223277 -0.000740743 18 1 -0.001123973 0.000329532 0.002709439 19 1 0.001041312 -0.000047638 0.000082306 ------------------------------------------------------------------- Cartesian Forces: Max 0.007037869 RMS 0.001635748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004064074 RMS 0.000860525 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 DE= -1.60D-04 DEPred=-5.59D-04 R= 2.86D-01 Trust test= 2.86D-01 RLast= 1.99D-01 DXMaxT set to 2.22D+00 ITU= 0 1 1 1 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01327 0.01330 0.01339 0.01388 0.01536 Eigenvalues --- 0.01887 0.02034 0.02136 0.02594 0.02730 Eigenvalues --- 0.02901 0.04025 0.04467 0.06142 0.06621 Eigenvalues --- 0.07135 0.07956 0.11226 0.11549 0.12672 Eigenvalues --- 0.13653 0.15984 0.16001 0.16027 0.16048 Eigenvalues --- 0.16233 0.16738 0.19125 0.20201 0.21224 Eigenvalues --- 0.23934 0.24966 0.28387 0.33553 0.33660 Eigenvalues --- 0.33853 0.34182 0.34324 0.35706 0.37143 Eigenvalues --- 0.37231 0.37231 0.37614 0.39401 0.40853 Eigenvalues --- 0.43247 0.44095 0.45913 0.47538 0.56662 Eigenvalues --- 0.71857 RFO step: Lambda=-4.72256288D-04 EMin= 1.32665901D-02 Quartic linear search produced a step of -0.41117. Iteration 1 RMS(Cart)= 0.01211432 RMS(Int)= 0.00042346 Iteration 2 RMS(Cart)= 0.00041979 RMS(Int)= 0.00015552 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00015552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80916 0.00030 0.00195 -0.00424 -0.00229 2.80687 R2 2.84376 0.00005 -0.00042 0.00144 0.00102 2.84477 R3 2.52010 0.00406 0.00443 -0.00367 0.00076 2.52086 R4 2.89289 -0.00048 0.00010 -0.00109 -0.00099 2.89191 R5 2.52005 -0.00008 -0.00267 0.00323 0.00056 2.52062 R6 2.85447 -0.00086 -0.00112 -0.00078 -0.00189 2.85258 R7 2.09043 0.00082 0.00044 0.00014 0.00058 2.09101 R8 2.72884 0.00082 0.00602 -0.00870 -0.00270 2.72615 R9 2.53515 0.00083 0.00078 -0.00037 0.00040 2.53555 R10 2.03973 0.00031 -0.00044 0.00135 0.00091 2.04064 R11 2.83216 -0.00159 -0.00156 -0.00035 -0.00193 2.83024 R12 2.04681 0.00011 0.00102 -0.00153 -0.00051 2.04630 R13 2.08636 0.00041 -0.00129 0.00270 0.00141 2.08777 R14 3.54330 0.00245 0.01540 -0.01807 -0.00266 3.54064 R15 2.03844 0.00058 -0.00022 0.00137 0.00115 2.03959 R16 2.04443 -0.00027 0.00092 -0.00204 -0.00112 2.04331 R17 2.04072 0.00057 -0.00088 0.00262 0.00173 2.04246 R18 2.04551 -0.00030 0.00071 -0.00164 -0.00093 2.04459 R19 2.75402 -0.00008 -0.00034 -0.00123 -0.00156 2.75245 R20 3.21322 -0.00111 -0.01105 0.01496 0.00391 3.21713 A1 1.96328 -0.00008 0.00085 -0.00115 -0.00030 1.96299 A2 2.17515 0.00106 -0.00502 0.01047 0.00547 2.18062 A3 2.14474 -0.00097 0.00412 -0.00930 -0.00517 2.13957 A4 1.95772 -0.00017 0.00014 -0.00117 -0.00105 1.95668 A5 2.18449 0.00131 -0.00344 0.00903 0.00559 2.19009 A6 2.14053 -0.00113 0.00341 -0.00776 -0.00435 2.13618 A7 1.89290 -0.00016 0.00247 -0.00384 -0.00135 1.89154 A8 1.99492 0.00003 -0.00042 0.00251 0.00210 1.99702 A9 1.85265 -0.00009 -0.00280 0.00384 0.00102 1.85368 A10 2.00200 0.00009 0.00042 0.00105 0.00146 2.00346 A11 1.90115 0.00049 -0.00325 0.00657 0.00333 1.90447 A12 1.81093 -0.00034 0.00298 -0.00956 -0.00657 1.80437 A13 2.01171 -0.00027 -0.00015 -0.00031 -0.00045 2.01126 A14 2.07267 0.00050 0.00151 -0.00063 0.00085 2.07352 A15 2.19881 -0.00023 -0.00136 0.00097 -0.00042 2.19838 A16 2.02403 0.00017 0.00196 -0.00297 -0.00101 2.02302 A17 2.19526 -0.00064 -0.00367 0.00374 0.00005 2.19531 A18 2.06372 0.00046 0.00170 -0.00089 0.00080 2.06452 A19 1.93608 -0.00023 0.00199 -0.00220 -0.00018 1.93590 A20 1.99749 -0.00049 0.00103 -0.00647 -0.00542 1.99207 A21 1.81130 -0.00023 -0.00064 -0.00230 -0.00295 1.80835 A22 1.97548 0.00003 0.00305 -0.00393 -0.00088 1.97459 A23 1.81579 0.00062 -0.00551 0.01080 0.00528 1.82107 A24 1.91095 0.00041 -0.00111 0.00638 0.00525 1.91621 A25 2.15313 0.00058 0.00224 0.00026 0.00159 2.15472 A26 2.14307 0.00125 -0.00070 0.00727 0.00565 2.14872 A27 1.98330 -0.00148 -0.00054 -0.00251 -0.00396 1.97934 A28 2.15112 0.00021 0.00168 -0.00178 -0.00010 2.15102 A29 2.14706 0.00092 -0.00208 0.00664 0.00456 2.15161 A30 1.98499 -0.00113 0.00041 -0.00486 -0.00445 1.98054 A31 1.84277 0.00183 -0.00721 0.01991 0.01267 1.85544 A32 1.69368 -0.00067 -0.00197 0.00052 -0.00142 1.69227 A33 1.95391 -0.00034 0.01987 -0.03610 -0.01623 1.93768 A34 2.03593 0.00067 0.00551 -0.00640 -0.00092 2.03501 D1 -0.08295 -0.00026 0.00171 -0.00894 -0.00723 -0.09018 D2 3.02761 0.00020 0.00646 -0.00563 0.00088 3.02849 D3 3.06306 -0.00016 0.00608 -0.01464 -0.00854 3.05452 D4 -0.10957 0.00030 0.01083 -0.01133 -0.00043 -0.11000 D5 -0.81189 -0.00014 0.00308 -0.00006 0.00302 -0.80887 D6 -3.07319 0.00044 -0.00397 0.01308 0.00910 -3.06409 D7 1.12843 0.00036 -0.00275 0.01026 0.00751 1.13594 D8 2.32538 -0.00023 -0.00129 0.00559 0.00432 2.32970 D9 0.06408 0.00035 -0.00835 0.01872 0.01040 0.07448 D10 -2.01749 0.00027 -0.00713 0.01591 0.00881 -2.00867 D11 -3.10516 -0.00234 -0.03394 -0.02883 -0.06276 3.11526 D12 -0.06154 0.00225 0.02980 0.03778 0.06756 0.00602 D13 0.04128 -0.00224 -0.02909 -0.03513 -0.06422 -0.02293 D14 3.08491 0.00236 0.03465 0.03147 0.06611 -3.13217 D15 0.92875 0.00051 -0.00393 0.01075 0.00681 0.93556 D16 -3.09673 0.00052 -0.00156 0.01090 0.00932 -3.08741 D17 -1.11177 0.00007 0.00010 0.00299 0.00308 -1.10870 D18 -2.18271 0.00001 -0.00845 0.00719 -0.00121 -2.18392 D19 0.07499 0.00002 -0.00608 0.00734 0.00130 0.07629 D20 2.05995 -0.00043 -0.00442 -0.00057 -0.00495 2.05500 D21 -3.13108 -0.00028 -0.00284 -0.00383 -0.00667 -3.13775 D22 0.01706 -0.00033 -0.00349 -0.00452 -0.00802 0.00905 D23 -0.02362 0.00025 0.00233 -0.00004 0.00230 -0.02132 D24 3.12452 0.00020 0.00168 -0.00073 0.00096 3.12548 D25 -0.90815 -0.00039 0.00141 -0.00250 -0.00109 -0.90923 D26 2.23040 0.00023 0.00338 0.00613 0.00950 2.23991 D27 3.12129 -0.00037 -0.00051 -0.00345 -0.00395 3.11733 D28 -0.02335 0.00026 0.00145 0.00518 0.00664 -0.01671 D29 1.10097 -0.00033 -0.00230 0.00347 0.00116 1.10213 D30 -2.04366 0.00030 -0.00034 0.01210 0.01175 -2.03191 D31 1.10936 0.00038 0.00207 -0.00150 0.00055 1.10990 D32 -0.92563 0.00037 0.00224 -0.00231 -0.00007 -0.92570 D33 -3.06553 0.00020 0.00174 -0.00150 0.00023 -3.06530 D34 -0.00179 -0.00017 0.00276 -0.00608 -0.00333 -0.00512 D35 -3.12257 0.00034 0.00336 0.00105 0.00441 -3.11816 D36 -3.14009 -0.00085 0.00064 -0.01542 -0.01479 3.12830 D37 0.02232 -0.00034 0.00124 -0.00830 -0.00706 0.01526 D38 0.89396 0.00037 -0.00543 0.00803 0.00260 0.89657 D39 -3.11630 -0.00049 0.00049 -0.00629 -0.00581 -3.12211 D40 -1.04347 0.00041 -0.00273 0.00612 0.00339 -1.04008 D41 -2.26680 -0.00011 -0.00606 0.00152 -0.00453 -2.27132 D42 0.00612 -0.00097 -0.00014 -0.01280 -0.01294 -0.00682 D43 2.07896 -0.00007 -0.00335 -0.00038 -0.00374 2.07522 D44 -3.02530 0.00001 -0.01621 0.02826 0.01206 -3.01325 D45 -1.01503 -0.00011 0.00240 -0.00492 -0.00251 -1.01754 D46 -0.99843 -0.00009 -0.01642 0.02919 0.01277 -0.98566 D47 1.01184 -0.00021 0.00218 -0.00399 -0.00180 1.01005 D48 1.11804 0.00051 -0.01649 0.03393 0.01745 1.13549 D49 3.12832 0.00038 0.00212 0.00074 0.00288 3.13120 D50 -0.07061 -0.00007 -0.00269 0.00350 0.00081 -0.06979 D51 1.84881 0.00155 -0.00616 0.01588 0.00974 1.85855 Item Value Threshold Converged? Maximum Force 0.004064 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.058117 0.001800 NO RMS Displacement 0.012098 0.001200 NO Predicted change in Energy=-3.998580D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.283608 0.110040 -0.087392 2 6 0 -0.798776 0.126654 -0.122139 3 6 0 -0.248967 1.470184 -0.606447 4 6 0 -0.849938 2.564205 0.242440 5 6 0 -2.188249 2.545281 0.336641 6 6 0 -2.881881 1.451813 -0.415887 7 6 0 -3.029136 -0.957484 0.202575 8 6 0 -0.004438 -0.880449 0.243828 9 1 0 0.853075 1.507011 -0.698733 10 1 0 -0.191717 3.283482 0.706643 11 1 0 -2.794756 3.257965 0.881442 12 1 0 -3.982044 1.490967 -0.322658 13 1 0 -4.107453 -0.936749 0.243859 14 1 0 1.074462 -0.827667 0.206884 15 16 0 -2.386201 1.730430 -2.201147 16 8 0 -2.783345 3.093124 -2.528008 17 8 0 -0.703297 1.624338 -1.966947 18 1 0 -2.608347 -1.922822 0.447949 19 1 0 -0.377467 -1.830824 0.601945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485331 0.000000 3 C 2.501833 1.530332 0.000000 4 C 2.861315 2.465196 1.509522 0.000000 5 C 2.473720 2.826812 2.409577 1.341756 0.000000 6 C 1.505388 2.486295 2.639865 2.408237 1.497697 7 C 1.333980 2.501060 3.778548 4.141593 3.604778 8 C 2.507069 1.333853 2.511620 3.546903 4.063652 9 H 3.487699 2.228555 1.106513 2.214434 3.376337 10 H 3.882941 3.319783 2.239539 1.079861 2.160552 11 H 3.333068 3.846585 3.448335 2.161468 1.082856 12 H 2.201589 3.469114 3.743906 3.358760 2.182649 13 H 2.128828 3.494586 4.626474 4.782059 3.976995 14 H 3.498933 2.127912 2.773642 3.899921 4.694561 15 S 2.665361 3.068272 2.679285 3.004397 2.672739 16 O 3.886532 4.304261 3.570630 3.419531 2.976656 17 O 2.884997 2.378127 1.442615 2.405461 2.891320 18 H 2.127105 2.792830 4.265080 4.823655 4.489188 19 H 2.806335 2.129207 3.517581 4.434947 4.743375 6 7 8 9 10 6 C 0.000000 7 C 2.491765 0.000000 8 C 3.762227 3.025960 0.000000 9 H 3.746058 4.685899 2.706236 0.000000 10 H 3.442684 5.127458 4.193757 2.494498 0.000000 11 H 2.225497 4.276191 5.031789 4.343899 2.609026 12 H 1.104800 2.679332 4.665391 4.849750 4.317309 13 H 2.764511 1.079307 4.103402 5.609571 5.775596 14 H 4.608311 4.105653 1.080822 2.513936 4.330649 15 S 1.873628 3.662804 4.297370 3.577720 3.960174 16 O 2.676689 4.891209 5.585220 4.368701 4.149185 17 O 2.679885 4.096603 3.413193 2.011076 3.187876 18 H 3.494166 1.081272 2.812214 5.006004 5.745661 19 H 4.252503 2.820207 1.081948 3.787762 5.118749 11 12 13 14 15 11 H 0.000000 12 H 2.445770 0.000000 13 H 4.441319 2.496092 0.000000 14 H 5.667298 5.587910 5.183196 0.000000 15 S 3.464482 2.476445 4.006820 4.931396 0.000000 16 O 3.413451 2.977811 5.067187 6.142875 1.456536 17 O 3.893103 3.670376 4.799491 3.728042 1.702432 18 H 5.202232 3.759632 1.805911 3.849748 4.518109 19 H 5.640672 4.988203 3.852323 1.808451 4.957305 16 17 18 19 16 O 0.000000 17 O 2.607436 0.000000 18 H 5.834952 4.695028 0.000000 19 H 6.311111 4.317814 2.238080 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.077713 -0.940371 -0.144011 2 6 0 -1.517600 0.438880 0.188219 3 6 0 -0.388111 1.458554 0.025633 4 6 0 0.181453 1.320101 -1.365441 5 6 0 0.540315 0.075494 -1.715410 6 6 0 0.329587 -0.982827 -0.676831 7 6 0 -1.824950 -2.036048 -0.000377 8 6 0 -2.749242 0.790102 0.560863 9 1 0 -0.659118 2.491514 0.315318 10 1 0 0.272828 2.202973 -1.980491 11 1 0 0.984176 -0.213517 -2.659888 12 1 0 0.658179 -1.985115 -1.005512 13 1 0 -1.488975 -3.025188 -0.271721 14 1 0 -3.030989 1.807780 0.791355 15 16 0 1.368659 -0.419677 0.777016 16 8 0 2.727312 -0.268190 0.274415 17 8 0 0.623196 1.096186 0.988485 18 1 0 -2.839337 -2.014409 0.373387 19 1 0 -3.561797 0.083517 0.666232 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6683979 0.9807137 0.8647048 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 351.3608222769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001278 -0.000731 0.000604 Ang= 0.18 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) = -0.339447849611E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9990 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 0.001541854 0.002096109 -0.000454933 2 6 0.000797331 -0.000629706 0.001485853 3 6 -0.000335085 -0.000024797 0.000676721 4 6 0.001421856 -0.000871297 0.001226853 5 6 -0.001497631 -0.001906558 -0.000425432 6 6 -0.000141299 0.002073948 0.000686173 7 6 -0.000627623 -0.001332615 0.001849769 8 6 -0.001185430 0.000883367 -0.000874569 9 1 0.000931846 -0.000031322 0.000003528 10 1 -0.000259474 0.000630435 -0.000392223 11 1 0.000305853 0.000666799 -0.000083428 12 1 -0.000115714 -0.000730340 0.000749495 13 1 -0.000334005 -0.000790013 -0.000487997 14 1 0.000217751 -0.000391251 0.000223837 15 16 0.001678212 0.000315424 -0.001557318 16 8 -0.000305150 0.000312886 -0.000757283 17 8 -0.001964530 0.000109994 -0.001212442 18 1 -0.000732463 -0.000348359 -0.000616787 19 1 0.000603699 -0.000032703 -0.000039817 ------------------------------------------------------------------- Cartesian Forces: Max 0.002096109 RMS 0.000952247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003086143 RMS 0.000552788 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -3.45D-04 DEPred=-4.00D-04 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 3.7412D+00 4.2612D-01 Trust test= 8.63D-01 RLast= 1.42D-01 DXMaxT set to 2.22D+00 ITU= 1 0 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.01327 0.01330 0.01338 0.01467 0.01660 Eigenvalues --- 0.01841 0.02063 0.02120 0.02551 0.02728 Eigenvalues --- 0.03721 0.04338 0.04598 0.06152 0.06605 Eigenvalues --- 0.07246 0.07946 0.11142 0.11212 0.12705 Eigenvalues --- 0.13618 0.15702 0.15990 0.16001 0.16048 Eigenvalues --- 0.16086 0.16566 0.19073 0.19783 0.21023 Eigenvalues --- 0.23806 0.24981 0.28803 0.33245 0.33664 Eigenvalues --- 0.33780 0.34172 0.34373 0.35806 0.37069 Eigenvalues --- 0.37220 0.37231 0.37613 0.39380 0.40828 Eigenvalues --- 0.43386 0.44919 0.45852 0.48140 0.56378 Eigenvalues --- 0.70816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-7.04234350D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89389 0.10611 Iteration 1 RMS(Cart)= 0.00781257 RMS(Int)= 0.00005586 Iteration 2 RMS(Cart)= 0.00005879 RMS(Int)= 0.00002836 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80687 0.00034 0.00024 -0.00043 -0.00018 2.80669 R2 2.84477 0.00066 -0.00011 0.00101 0.00090 2.84567 R3 2.52086 0.00309 -0.00008 0.00697 0.00689 2.52775 R4 2.89191 0.00016 0.00010 -0.00115 -0.00104 2.89087 R5 2.52062 -0.00075 -0.00006 -0.00285 -0.00291 2.51771 R6 2.85258 -0.00016 0.00020 -0.00321 -0.00300 2.84958 R7 2.09101 0.00093 -0.00006 0.00157 0.00151 2.09252 R8 2.72615 0.00159 0.00029 0.00742 0.00771 2.73385 R9 2.53555 0.00087 -0.00004 0.00156 0.00152 2.53707 R10 2.04064 0.00009 -0.00010 0.00048 0.00038 2.04102 R11 2.83024 -0.00098 0.00020 -0.00429 -0.00410 2.82614 R12 2.04630 0.00023 0.00005 0.00053 0.00059 2.04689 R13 2.08777 0.00015 -0.00015 0.00015 0.00000 2.08777 R14 3.54064 0.00224 0.00028 0.01075 0.01103 3.55167 R15 2.03959 0.00030 -0.00012 0.00106 0.00094 2.04053 R16 2.04331 -0.00011 0.00012 -0.00053 -0.00041 2.04289 R17 2.04246 0.00019 -0.00018 0.00089 0.00070 2.04316 R18 2.04459 -0.00019 0.00010 -0.00069 -0.00059 2.04400 R19 2.75245 0.00055 0.00017 -0.00050 -0.00034 2.75212 R20 3.21713 -0.00099 -0.00041 -0.00611 -0.00653 3.21060 A1 1.96299 0.00010 0.00003 0.00112 0.00115 1.96414 A2 2.18062 -0.00001 -0.00058 0.00071 0.00012 2.18074 A3 2.13957 -0.00010 0.00055 -0.00181 -0.00127 2.13830 A4 1.95668 -0.00022 0.00011 -0.00070 -0.00059 1.95608 A5 2.19009 0.00037 -0.00059 0.00250 0.00188 2.19197 A6 2.13618 -0.00015 0.00046 -0.00155 -0.00111 2.13508 A7 1.89154 -0.00001 0.00014 0.00184 0.00199 1.89353 A8 1.99702 -0.00011 -0.00022 0.00162 0.00138 1.99841 A9 1.85368 -0.00004 -0.00011 -0.00277 -0.00288 1.85080 A10 2.00346 0.00005 -0.00016 0.00222 0.00205 2.00551 A11 1.90447 -0.00002 -0.00035 -0.00089 -0.00124 1.90323 A12 1.80437 0.00013 0.00070 -0.00284 -0.00215 1.80222 A13 2.01126 -0.00027 0.00005 -0.00043 -0.00039 2.01087 A14 2.07352 0.00048 -0.00009 0.00261 0.00247 2.07599 A15 2.19838 -0.00021 0.00004 -0.00228 -0.00228 2.19610 A16 2.02302 0.00026 0.00011 0.00143 0.00154 2.02455 A17 2.19531 -0.00069 -0.00001 -0.00435 -0.00436 2.19094 A18 2.06452 0.00042 -0.00008 0.00273 0.00263 2.06715 A19 1.93590 -0.00026 0.00002 0.00145 0.00146 1.93736 A20 1.99207 -0.00034 0.00057 -0.00518 -0.00460 1.98748 A21 1.80835 -0.00001 0.00031 -0.00386 -0.00355 1.80480 A22 1.97459 0.00018 0.00009 0.00268 0.00278 1.97737 A23 1.82107 0.00030 -0.00056 0.00041 -0.00014 1.82092 A24 1.91621 0.00019 -0.00056 0.00457 0.00399 1.92020 A25 2.15472 0.00040 -0.00017 0.00226 0.00225 2.15697 A26 2.14872 0.00057 -0.00060 0.00422 0.00378 2.15250 A27 1.97934 -0.00094 0.00042 -0.00624 -0.00566 1.97368 A28 2.15102 0.00023 0.00001 0.00128 0.00129 2.15231 A29 2.15161 0.00047 -0.00048 0.00340 0.00292 2.15453 A30 1.98054 -0.00070 0.00047 -0.00467 -0.00420 1.97634 A31 1.85544 0.00081 -0.00134 0.00614 0.00480 1.86024 A32 1.69227 -0.00048 0.00015 -0.00262 -0.00247 1.68980 A33 1.93768 0.00027 0.00172 0.00181 0.00353 1.94121 A34 2.03501 0.00068 0.00010 0.00389 0.00399 2.03900 D1 -0.09018 0.00000 0.00077 -0.00197 -0.00120 -0.09138 D2 3.02849 0.00029 -0.00009 0.01022 0.01014 3.03862 D3 3.05452 -0.00022 0.00091 -0.00929 -0.00838 3.04613 D4 -0.11000 0.00007 0.00005 0.00290 0.00296 -0.10705 D5 -0.80887 -0.00014 -0.00032 0.00448 0.00416 -0.80471 D6 -3.06409 0.00013 -0.00097 0.00390 0.00294 -3.06115 D7 1.13594 0.00009 -0.00080 0.00360 0.00280 1.13874 D8 2.32970 0.00008 -0.00046 0.01160 0.01114 2.34085 D9 0.07448 0.00035 -0.00110 0.01102 0.00993 0.08441 D10 -2.00867 0.00031 -0.00094 0.01072 0.00979 -1.99889 D11 3.11526 0.00071 0.00666 0.00941 0.01607 3.13133 D12 0.00602 -0.00048 -0.00717 -0.00020 -0.00737 -0.00135 D13 -0.02293 0.00046 0.00681 0.00138 0.00820 -0.01474 D14 -3.13217 -0.00073 -0.00701 -0.00823 -0.01524 3.13578 D15 0.93556 0.00019 -0.00072 -0.00020 -0.00092 0.93464 D16 -3.08741 0.00016 -0.00099 0.00571 0.00472 -3.08269 D17 -1.10870 0.00023 -0.00033 0.00137 0.00104 -1.10766 D18 -2.18392 -0.00010 0.00013 -0.01202 -0.01188 -2.19580 D19 0.07629 -0.00013 -0.00014 -0.00611 -0.00624 0.07005 D20 2.05500 -0.00005 0.00052 -0.01045 -0.00992 2.04509 D21 -3.13775 -0.00009 0.00071 -0.00500 -0.00429 3.14114 D22 0.00905 -0.00012 0.00085 -0.00688 -0.00603 0.00302 D23 -0.02132 0.00022 -0.00024 0.00840 0.00816 -0.01316 D24 3.12548 0.00019 -0.00010 0.00652 0.00642 3.13190 D25 -0.90923 -0.00028 0.00012 0.00026 0.00038 -0.90886 D26 2.23991 0.00011 -0.00101 0.01526 0.01426 2.25417 D27 3.11733 -0.00016 0.00042 -0.00534 -0.00492 3.11241 D28 -0.01671 0.00023 -0.00070 0.00966 0.00897 -0.00775 D29 1.10213 -0.00034 -0.00012 -0.00250 -0.00262 1.09951 D30 -2.03191 0.00006 -0.00125 0.01250 0.01127 -2.02065 D31 1.10990 0.00016 -0.00006 0.00050 0.00044 1.11035 D32 -0.92570 0.00021 0.00001 0.00027 0.00027 -0.92543 D33 -3.06530 0.00009 -0.00002 -0.00028 -0.00030 -3.06560 D34 -0.00512 -0.00009 0.00035 0.00111 0.00147 -0.00365 D35 -3.11816 0.00015 -0.00047 0.00929 0.00880 -3.10936 D36 3.12830 -0.00052 0.00157 -0.01510 -0.01350 3.11481 D37 0.01526 -0.00027 0.00075 -0.00692 -0.00617 0.00909 D38 0.89657 0.00014 -0.00028 -0.00434 -0.00462 0.89195 D39 -3.12211 -0.00041 0.00062 -0.00794 -0.00732 -3.12943 D40 -1.04008 0.00010 -0.00036 -0.00072 -0.00108 -1.04116 D41 -2.27132 -0.00011 0.00048 -0.01200 -0.01152 -2.28285 D42 -0.00682 -0.00066 0.00137 -0.01560 -0.01423 -0.02105 D43 2.07522 -0.00014 0.00040 -0.00838 -0.00798 2.06723 D44 -3.01325 -0.00025 -0.00128 -0.00416 -0.00544 -3.01869 D45 -1.01754 0.00008 0.00027 -0.00157 -0.00130 -1.01884 D46 -0.98566 -0.00042 -0.00135 -0.00395 -0.00531 -0.99097 D47 1.01005 -0.00009 0.00019 -0.00136 -0.00117 1.00888 D48 1.13549 0.00007 -0.00185 0.00184 -0.00001 1.13548 D49 3.13120 0.00040 -0.00031 0.00443 0.00413 3.13533 D50 -0.06979 0.00001 -0.00009 0.00108 0.00099 -0.06880 D51 1.85855 0.00076 -0.00103 0.00717 0.00614 1.86469 Item Value Threshold Converged? Maximum Force 0.003086 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.023952 0.001800 NO RMS Displacement 0.007810 0.001200 NO Predicted change in Energy=-9.812288D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282815 0.112661 -0.078957 2 6 0 -0.798052 0.128105 -0.113075 3 6 0 -0.248055 1.470560 -0.598408 4 6 0 -0.847845 2.566541 0.245952 5 6 0 -2.187050 2.548766 0.339131 6 6 0 -2.881669 1.454737 -0.407336 7 6 0 -3.031637 -0.959097 0.203622 8 6 0 -0.003768 -0.880989 0.241747 9 1 0 0.854386 1.507062 -0.695519 10 1 0 -0.192208 3.295561 0.698947 11 1 0 -2.790312 3.270356 0.876375 12 1 0 -3.981628 1.489451 -0.309999 13 1 0 -4.110970 -0.943219 0.231184 14 1 0 1.075468 -0.829653 0.201804 15 16 0 -2.385447 1.726608 -2.199607 16 8 0 -2.785249 3.084979 -2.540141 17 8 0 -0.706453 1.620874 -1.962298 18 1 0 -2.615947 -1.929610 0.435957 19 1 0 -0.372831 -1.834198 0.595471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485236 0.000000 3 C 2.500794 1.529781 0.000000 4 C 2.861160 2.465228 1.507934 0.000000 5 C 2.473575 2.827261 2.408570 1.342560 0.000000 6 C 1.505864 2.487570 2.640584 2.408181 1.495530 7 C 1.337628 2.504238 3.780848 4.147392 3.610649 8 C 2.506841 1.332313 2.509047 3.549359 4.066869 9 H 3.488056 2.229645 1.107312 2.215052 3.377274 10 H 3.886724 3.325538 2.239839 1.080062 2.160223 11 H 3.337851 3.849916 3.446349 2.160085 1.083166 12 H 2.198840 3.468025 3.744743 3.360030 2.182665 13 H 2.133828 3.498811 4.629975 4.792351 3.988368 14 H 3.499265 2.127564 2.771828 3.903232 4.698574 15 S 2.666930 3.070610 2.682880 3.008399 2.675910 16 O 3.891599 4.310766 3.579670 3.432875 2.989244 17 O 2.882117 2.378313 1.446692 2.406376 2.889589 18 H 2.132366 2.800066 4.270595 4.835046 4.499909 19 H 2.809476 2.129198 3.516012 4.440080 4.750523 6 7 8 9 10 6 C 0.000000 7 C 2.494465 0.000000 8 C 3.762877 3.029116 0.000000 9 H 3.747519 4.689517 2.705122 0.000000 10 H 3.441758 5.139048 4.205723 2.497723 0.000000 11 H 2.225474 4.289418 5.039965 4.343256 2.604277 12 H 1.104802 2.676131 4.663344 4.851388 4.317372 13 H 2.769311 1.079802 4.107687 5.614038 5.791611 14 H 4.609602 4.109145 1.081194 2.512828 4.344139 15 S 1.879464 3.661432 4.293270 3.578687 3.958980 16 O 2.686232 4.893209 5.586094 4.374860 4.154504 17 O 2.679006 4.093157 3.407476 2.013430 3.186103 18 H 3.497937 1.081052 2.821490 5.013399 5.765942 19 H 4.256405 2.826411 1.081636 3.786388 5.133981 11 12 13 14 15 11 H 0.000000 12 H 2.449150 0.000000 13 H 4.462581 2.495495 0.000000 14 H 5.675330 5.586986 5.187765 0.000000 15 S 3.465362 2.484886 4.001769 4.927391 0.000000 16 O 3.421545 2.991750 5.065981 6.143920 1.456358 17 O 3.888614 3.670713 4.793399 3.723394 1.698975 18 H 5.221496 3.756530 1.802774 3.858922 4.513010 19 H 5.655050 4.988981 3.860082 1.806005 4.954031 16 17 18 19 16 O 0.000000 17 O 2.607471 0.000000 18 H 5.833689 4.690813 0.000000 19 H 6.312696 4.311729 2.250804 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.078159 -0.938361 -0.155032 2 6 0 -1.520127 0.438179 0.185156 3 6 0 -0.392033 1.459469 0.028313 4 6 0 0.179794 1.330847 -1.361052 5 6 0 0.541108 0.088075 -1.718036 6 6 0 0.328964 -0.977118 -0.689946 7 6 0 -1.822429 -2.040159 -0.008913 8 6 0 -2.747060 0.785431 0.571301 9 1 0 -0.661357 2.490832 0.328134 10 1 0 0.284250 2.218409 -1.967565 11 1 0 0.994214 -0.189063 -2.662037 12 1 0 0.652330 -1.978824 -1.025514 13 1 0 -1.481748 -3.030392 -0.272249 14 1 0 -3.029026 1.801342 0.810888 15 16 0 1.367575 -0.423025 0.775200 16 8 0 2.730597 -0.271810 0.285012 17 8 0 0.620819 1.087557 0.992021 18 1 0 -2.831627 -2.028190 0.378453 19 1 0 -3.559913 0.080122 0.679678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6642444 0.9797694 0.8643875 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 351.2371398198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002816 0.000188 -0.000287 Ang= -0.33 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) = -0.340570248394E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9990 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 -0.001255092 -0.001586869 0.000418349 2 6 -0.000558775 0.000464689 0.000447526 3 6 -0.000417550 0.000092780 -0.000741263 4 6 0.000657512 -0.000068661 0.000591038 5 6 -0.000687883 -0.000967178 -0.000423215 6 6 -0.000162675 0.001020904 0.000000351 7 6 0.001514954 0.001762044 -0.000547672 8 6 0.000255649 -0.000674692 -0.000010729 9 1 0.000399108 -0.000040496 0.000050654 10 1 -0.000159333 0.000219412 -0.000103276 11 1 0.000149884 0.000391257 0.000030602 12 1 0.000040255 -0.000337682 0.000369548 13 1 0.000126446 -0.000147449 -0.000016521 14 1 0.000156540 -0.000252352 0.000138425 15 16 0.000826558 -0.000025443 -0.000226830 16 8 -0.000258691 0.000100400 -0.000197324 17 8 -0.000681777 0.000004121 0.000263220 18 1 -0.000240095 0.000168029 -0.000096423 19 1 0.000294966 -0.000122816 0.000053539 ------------------------------------------------------------------- Cartesian Forces: Max 0.001762044 RMS 0.000558818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002352332 RMS 0.000311736 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -1.12D-04 DEPred=-9.81D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.94D-02 DXNew= 3.7412D+00 1.7824D-01 Trust test= 1.14D+00 RLast= 5.94D-02 DXMaxT set to 2.22D+00 ITU= 1 1 0 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.01324 0.01327 0.01341 0.01471 0.01528 Eigenvalues --- 0.01674 0.02029 0.02123 0.02449 0.02666 Eigenvalues --- 0.03924 0.04397 0.04566 0.05992 0.06660 Eigenvalues --- 0.06756 0.07991 0.11146 0.11316 0.12733 Eigenvalues --- 0.13649 0.14334 0.15982 0.16001 0.16044 Eigenvalues --- 0.16077 0.16479 0.18727 0.19788 0.21236 Eigenvalues --- 0.24057 0.24968 0.28710 0.33151 0.33674 Eigenvalues --- 0.33769 0.34139 0.34339 0.35907 0.37038 Eigenvalues --- 0.37217 0.37231 0.37649 0.39829 0.40913 Eigenvalues --- 0.43503 0.44954 0.46894 0.53559 0.67777 Eigenvalues --- 0.71602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.84982286D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19445 -0.15434 -0.04011 Iteration 1 RMS(Cart)= 0.00468385 RMS(Int)= 0.00001980 Iteration 2 RMS(Cart)= 0.00001723 RMS(Int)= 0.00001409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80669 -0.00001 -0.00013 -0.00020 -0.00032 2.80636 R2 2.84567 0.00014 0.00022 0.00021 0.00042 2.84609 R3 2.52775 -0.00235 0.00137 -0.00565 -0.00428 2.52347 R4 2.89087 0.00032 -0.00024 0.00015 -0.00009 2.89078 R5 2.51771 0.00127 -0.00054 0.00190 0.00136 2.51907 R6 2.84958 0.00015 -0.00066 -0.00022 -0.00088 2.84871 R7 2.09252 0.00039 0.00032 0.00122 0.00154 2.09405 R8 2.73385 -0.00009 0.00139 -0.00061 0.00078 2.73463 R9 2.53707 0.00038 0.00031 0.00103 0.00134 2.53841 R10 2.04102 0.00001 0.00011 0.00004 0.00015 2.04117 R11 2.82614 -0.00050 -0.00087 -0.00210 -0.00298 2.82316 R12 2.04689 0.00019 0.00009 0.00069 0.00079 2.04767 R13 2.08777 -0.00002 0.00006 -0.00028 -0.00022 2.08755 R14 3.55167 0.00035 0.00204 0.00274 0.00477 3.55644 R15 2.04053 -0.00013 0.00023 -0.00027 -0.00005 2.04048 R16 2.04289 -0.00026 -0.00013 -0.00073 -0.00086 2.04203 R17 2.04316 0.00014 0.00021 0.00034 0.00055 2.04371 R18 2.04400 0.00003 -0.00015 -0.00002 -0.00017 2.04383 R19 2.75212 0.00021 -0.00013 0.00024 0.00011 2.75223 R20 3.21060 -0.00043 -0.00111 -0.00303 -0.00415 3.20644 A1 1.96414 0.00029 0.00021 0.00167 0.00188 1.96602 A2 2.18074 -0.00027 0.00024 -0.00146 -0.00122 2.17951 A3 2.13830 -0.00002 -0.00045 -0.00022 -0.00068 2.13762 A4 1.95608 -0.00033 -0.00016 -0.00146 -0.00163 1.95445 A5 2.19197 0.00013 0.00059 0.00071 0.00127 2.19324 A6 2.13508 0.00021 -0.00039 0.00082 0.00041 2.13549 A7 1.89353 0.00006 0.00033 -0.00019 0.00015 1.89368 A8 1.99841 -0.00010 0.00035 -0.00029 0.00006 1.99847 A9 1.85080 0.00002 -0.00052 0.00023 -0.00029 1.85051 A10 2.00551 0.00000 0.00046 0.00049 0.00094 2.00645 A11 1.90323 -0.00009 -0.00011 -0.00059 -0.00069 1.90254 A12 1.80222 0.00011 -0.00068 0.00033 -0.00036 1.80186 A13 2.01087 -0.00017 -0.00009 -0.00083 -0.00093 2.00993 A14 2.07599 0.00028 0.00052 0.00193 0.00241 2.07841 A15 2.19610 -0.00011 -0.00046 -0.00124 -0.00173 2.19437 A16 2.02455 0.00011 0.00026 0.00113 0.00139 2.02594 A17 2.19094 -0.00038 -0.00085 -0.00323 -0.00408 2.18686 A18 2.06715 0.00027 0.00054 0.00202 0.00256 2.06971 A19 1.93736 -0.00005 0.00028 0.00028 0.00055 1.93791 A20 1.98748 -0.00014 -0.00111 -0.00275 -0.00385 1.98363 A21 1.80480 -0.00012 -0.00081 -0.00235 -0.00316 1.80164 A22 1.97737 0.00008 0.00050 0.00186 0.00236 1.97973 A23 1.82092 0.00009 0.00018 0.00018 0.00037 1.82129 A24 1.92020 0.00016 0.00099 0.00275 0.00372 1.92392 A25 2.15697 0.00009 0.00050 0.00081 0.00124 2.15822 A26 2.15250 0.00011 0.00096 0.00112 0.00201 2.15452 A27 1.97368 -0.00020 -0.00126 -0.00192 -0.00325 1.97043 A28 2.15231 0.00018 0.00025 0.00123 0.00147 2.15378 A29 2.15453 0.00024 0.00075 0.00179 0.00253 2.15707 A30 1.97634 -0.00042 -0.00100 -0.00300 -0.00400 1.97234 A31 1.86024 0.00009 0.00144 0.00065 0.00209 1.86233 A32 1.68980 -0.00016 -0.00054 -0.00132 -0.00186 1.68793 A33 1.94121 0.00023 0.00004 0.00414 0.00418 1.94539 A34 2.03900 0.00035 0.00074 0.00288 0.00362 2.04262 D1 -0.09138 -0.00007 -0.00052 -0.00257 -0.00309 -0.09447 D2 3.03862 0.00007 0.00201 0.00368 0.00569 3.04431 D3 3.04613 -0.00013 -0.00197 -0.00571 -0.00768 3.03845 D4 -0.10705 0.00000 0.00056 0.00054 0.00110 -0.10595 D5 -0.80471 0.00001 0.00093 0.00314 0.00407 -0.80064 D6 -3.06115 0.00007 0.00094 0.00266 0.00361 -3.05754 D7 1.13874 0.00003 0.00085 0.00227 0.00312 1.14186 D8 2.34085 0.00007 0.00234 0.00619 0.00853 2.34938 D9 0.08441 0.00013 0.00235 0.00571 0.00807 0.09248 D10 -1.99889 0.00009 0.00226 0.00532 0.00758 -1.99131 D11 3.13133 0.00007 0.00061 0.00179 0.00239 3.13372 D12 -0.00135 -0.00002 0.00128 0.00103 0.00230 0.00095 D13 -0.01474 0.00001 -0.00098 -0.00164 -0.00262 -0.01736 D14 3.13578 -0.00008 -0.00031 -0.00240 -0.00271 3.13306 D15 0.93464 0.00009 0.00009 0.00212 0.00221 0.93685 D16 -3.08269 0.00006 0.00129 0.00239 0.00368 -3.07901 D17 -1.10766 0.00015 0.00033 0.00278 0.00310 -1.10456 D18 -2.19580 -0.00004 -0.00236 -0.00389 -0.00624 -2.20204 D19 0.07005 -0.00007 -0.00116 -0.00362 -0.00477 0.06528 D20 2.04509 0.00002 -0.00213 -0.00323 -0.00535 2.03973 D21 3.14114 -0.00003 -0.00110 -0.00008 -0.00119 3.13995 D22 0.00302 -0.00008 -0.00149 -0.00472 -0.00622 -0.00320 D23 -0.01316 0.00011 0.00168 0.00675 0.00844 -0.00472 D24 3.13190 0.00006 0.00129 0.00212 0.00341 3.13531 D25 -0.90886 -0.00014 0.00003 -0.00240 -0.00237 -0.91123 D26 2.25417 0.00000 0.00315 0.00431 0.00748 2.26165 D27 3.11241 -0.00006 -0.00112 -0.00224 -0.00336 3.10905 D28 -0.00775 0.00008 0.00201 0.00447 0.00649 -0.00126 D29 1.09951 -0.00013 -0.00046 -0.00254 -0.00301 1.09650 D30 -2.02065 0.00001 0.00266 0.00417 0.00685 -2.01380 D31 1.11035 0.00005 0.00011 -0.00150 -0.00139 1.10896 D32 -0.92543 0.00001 0.00005 -0.00111 -0.00107 -0.92650 D33 -3.06560 0.00000 -0.00005 -0.00157 -0.00162 -3.06722 D34 -0.00365 -0.00003 0.00015 0.00226 0.00242 -0.00124 D35 -3.10936 0.00004 0.00189 0.00476 0.00663 -3.10274 D36 3.11481 -0.00018 -0.00322 -0.00494 -0.00813 3.10668 D37 0.00909 -0.00011 -0.00148 -0.00244 -0.00392 0.00518 D38 0.89195 -0.00004 -0.00079 -0.00337 -0.00416 0.88779 D39 -3.12943 -0.00022 -0.00166 -0.00534 -0.00700 -3.13643 D40 -1.04116 0.00007 -0.00007 -0.00088 -0.00095 -1.04210 D41 -2.28285 -0.00012 -0.00242 -0.00579 -0.00822 -2.29107 D42 -0.02105 -0.00030 -0.00329 -0.00777 -0.01106 -0.03210 D43 2.06723 0.00000 -0.00170 -0.00330 -0.00501 2.06223 D44 -3.01869 -0.00017 -0.00057 -0.00530 -0.00588 -3.02457 D45 -1.01884 0.00005 -0.00035 -0.00117 -0.00152 -1.02036 D46 -0.99097 -0.00024 -0.00052 -0.00587 -0.00639 -0.99736 D47 1.00888 -0.00002 -0.00030 -0.00174 -0.00204 1.00684 D48 1.13548 -0.00001 0.00070 -0.00210 -0.00139 1.13409 D49 3.13533 0.00021 0.00092 0.00203 0.00296 3.13829 D50 -0.06880 0.00008 0.00023 0.00222 0.00244 -0.06636 D51 1.86469 0.00017 0.00158 0.00347 0.00505 1.86975 Item Value Threshold Converged? Maximum Force 0.002352 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.015328 0.001800 NO RMS Displacement 0.004685 0.001200 NO Predicted change in Energy=-2.646455D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282552 0.114575 -0.075652 2 6 0 -0.797897 0.128523 -0.107605 3 6 0 -0.248228 1.470401 -0.594746 4 6 0 -0.846715 2.567075 0.248809 5 6 0 -2.186755 2.550377 0.340365 6 6 0 -2.882224 1.456827 -0.402846 7 6 0 -3.030360 -0.957058 0.199270 8 6 0 -0.003483 -0.883564 0.241056 9 1 0 0.854814 1.506291 -0.694501 10 1 0 -0.193078 3.301735 0.695726 11 1 0 -2.787039 3.278199 0.873362 12 1 0 -3.981857 1.487457 -0.301887 13 1 0 -4.109766 -0.943197 0.223951 14 1 0 1.076147 -0.833759 0.202016 15 16 0 -2.385785 1.724084 -2.198397 16 8 0 -2.790809 3.078791 -2.547499 17 8 0 -0.709330 1.619726 -1.958269 18 1 0 -2.617019 -1.928817 0.428456 19 1 0 -0.370145 -1.838168 0.593238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485064 0.000000 3 C 2.499240 1.529732 0.000000 4 C 2.860360 2.464944 1.507470 0.000000 5 C 2.472929 2.827540 2.408042 1.343268 0.000000 6 C 1.506088 2.489171 2.641012 2.408444 1.493952 7 C 1.335364 2.501309 3.776676 4.146116 3.610219 8 C 2.508135 1.333033 2.509903 3.552183 4.070441 9 H 3.487537 2.230280 1.108125 2.215919 3.378196 10 H 3.888306 3.328728 2.241014 1.080140 2.159993 11 H 3.341205 3.852199 3.445147 2.158847 1.083582 12 H 2.196276 3.467283 3.745136 3.361244 2.182815 13 H 2.132453 3.496711 4.626792 4.792717 3.989559 14 H 3.501042 2.129295 2.774519 3.907078 4.702983 15 S 2.665937 3.072232 2.684250 3.011343 2.677253 16 O 3.892934 4.316117 3.586765 3.443937 2.997310 17 O 2.878326 2.378338 1.447104 2.405731 2.886627 18 H 2.131066 2.798073 4.267645 4.835214 4.500674 19 H 2.813880 2.131203 3.517499 4.444313 4.756401 6 7 8 9 10 6 C 0.000000 7 C 2.492254 0.000000 8 C 3.765526 3.028057 0.000000 9 H 3.748728 4.686309 2.706168 0.000000 10 H 3.441229 5.141397 4.214190 2.500886 0.000000 11 H 2.226020 4.295464 5.046609 4.342919 2.600143 12 H 1.104683 2.670611 4.663045 4.852617 4.317602 13 H 2.767643 1.079777 4.106752 5.611649 5.795039 14 H 4.613170 4.108359 1.081483 2.515664 4.353964 15 S 1.881989 3.654149 4.292565 3.579193 3.958901 16 O 2.690477 4.887761 5.589766 4.381431 4.161301 17 O 2.677190 4.084357 3.406129 2.014082 3.184237 18 H 3.496281 1.080598 2.821036 5.011449 5.771101 19 H 4.261422 2.829896 1.081547 3.787374 5.143974 11 12 13 14 15 11 H 0.000000 12 H 2.452664 0.000000 13 H 4.471189 2.490170 0.000000 14 H 5.681823 5.587967 5.187114 0.000000 15 S 3.465830 2.490017 3.994279 4.928440 0.000000 16 O 3.426670 2.998952 5.059345 6.149898 1.456417 17 O 3.884011 3.670222 4.784729 3.724829 1.696777 18 H 5.228754 3.750616 1.800435 3.858743 4.505276 19 H 5.665427 4.990542 3.862916 1.803788 4.954359 16 17 18 19 16 O 0.000000 17 O 2.609333 0.000000 18 H 5.827749 4.682723 0.000000 19 H 6.316672 4.310716 2.254731 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.075120 -0.938912 -0.162392 2 6 0 -1.523272 0.434078 0.183257 3 6 0 -0.397486 1.458784 0.032709 4 6 0 0.174973 1.339781 -1.356749 5 6 0 0.541765 0.099374 -1.718998 6 6 0 0.331739 -0.971802 -0.699017 7 6 0 -1.812211 -2.042584 -0.014741 8 6 0 -2.750068 0.774910 0.577950 9 1 0 -0.668911 2.488252 0.340063 10 1 0 0.285092 2.230779 -1.957330 11 1 0 1.001649 -0.166898 -2.663327 12 1 0 0.652661 -1.972257 -1.040229 13 1 0 -1.468691 -3.031463 -0.279377 14 1 0 -3.036698 1.788648 0.822459 15 16 0 1.367249 -0.423225 0.773621 16 8 0 2.733301 -0.272102 0.291734 17 8 0 0.616535 1.082393 0.994062 18 1 0 -2.819828 -2.037996 0.375615 19 1 0 -3.561870 0.068432 0.685699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6635083 0.9793756 0.8646037 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 351.2193449250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002342 0.000214 -0.001243 Ang= -0.30 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) = -0.340807873880E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9990 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 0.000302931 0.000252934 -0.000206667 2 6 0.000324771 -0.000283837 -0.000012981 3 6 0.000046670 0.000038458 -0.000328959 4 6 -0.000057108 0.000327179 0.000027812 5 6 0.000096547 -0.000105872 -0.000214702 6 6 -0.000108763 0.000535268 -0.000336511 7 6 -0.000377926 -0.000559281 0.000142566 8 6 -0.000061273 0.000130246 0.000224414 9 1 -0.000025890 -0.000022920 0.000083300 10 1 -0.000058235 -0.000092955 0.000061565 11 1 0.000020489 0.000097819 0.000036654 12 1 0.000036998 0.000027238 0.000105134 13 1 -0.000058065 -0.000073950 -0.000017967 14 1 -0.000025732 -0.000038678 -0.000064045 15 16 0.000016094 0.000007253 0.000264734 16 8 -0.000063915 -0.000146308 0.000129383 17 8 -0.000012036 0.000028685 0.000133988 18 1 0.000004519 -0.000102955 0.000003170 19 1 -0.000000076 -0.000018324 -0.000030889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559281 RMS 0.000179678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000858722 RMS 0.000121551 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -2.38D-05 DEPred=-2.65D-05 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 3.96D-02 DXNew= 3.7412D+00 1.1865D-01 Trust test= 8.98D-01 RLast= 3.96D-02 DXMaxT set to 2.22D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.01302 0.01327 0.01340 0.01446 0.01472 Eigenvalues --- 0.01744 0.02035 0.02138 0.02341 0.02665 Eigenvalues --- 0.03875 0.04401 0.04559 0.05908 0.06571 Eigenvalues --- 0.06856 0.07995 0.11266 0.11289 0.12750 Eigenvalues --- 0.13658 0.14107 0.15975 0.16001 0.16026 Eigenvalues --- 0.16078 0.16508 0.18829 0.20128 0.21197 Eigenvalues --- 0.24775 0.24959 0.28708 0.33495 0.33655 Eigenvalues --- 0.33846 0.34133 0.34351 0.36197 0.37019 Eigenvalues --- 0.37220 0.37231 0.37656 0.39677 0.41225 Eigenvalues --- 0.43404 0.44835 0.47442 0.53682 0.70325 Eigenvalues --- 0.73557 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-2.52422747D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89519 0.14900 -0.04859 0.00440 Iteration 1 RMS(Cart)= 0.00132737 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80636 0.00019 0.00004 0.00043 0.00046 2.80683 R2 2.84609 0.00043 -0.00001 0.00088 0.00087 2.84697 R3 2.52347 0.00086 0.00075 0.00047 0.00122 2.52469 R4 2.89078 0.00020 -0.00003 0.00054 0.00051 2.89128 R5 2.51907 -0.00007 -0.00027 0.00036 0.00009 2.51916 R6 2.84871 0.00018 -0.00003 0.00050 0.00047 2.84917 R7 2.09405 -0.00003 -0.00010 0.00016 0.00006 2.09411 R8 2.73463 -0.00013 0.00027 -0.00125 -0.00098 2.73365 R9 2.53841 -0.00008 -0.00007 -0.00005 -0.00013 2.53828 R10 2.04117 -0.00007 0.00000 -0.00017 -0.00018 2.04099 R11 2.82316 -0.00002 0.00014 -0.00005 0.00009 2.82324 R12 2.04767 0.00007 -0.00005 0.00029 0.00024 2.04791 R13 2.08755 -0.00003 0.00002 -0.00002 0.00000 2.08755 R14 3.55644 -0.00038 0.00000 -0.00135 -0.00135 3.55510 R15 2.04048 0.00006 0.00004 0.00005 0.00010 2.04058 R16 2.04203 0.00009 0.00008 0.00008 0.00016 2.04219 R17 2.04371 -0.00003 -0.00003 0.00002 -0.00001 2.04369 R18 2.04383 0.00001 0.00000 0.00004 0.00004 2.04386 R19 2.75223 -0.00015 -0.00002 -0.00021 -0.00023 2.75200 R20 3.20644 0.00001 0.00013 0.00017 0.00029 3.20674 A1 1.96602 -0.00008 -0.00014 -0.00001 -0.00016 1.96586 A2 2.17951 -0.00007 0.00011 -0.00051 -0.00040 2.17911 A3 2.13762 0.00015 0.00004 0.00052 0.00056 2.13818 A4 1.95445 -0.00005 0.00015 -0.00050 -0.00035 1.95410 A5 2.19324 -0.00006 -0.00008 -0.00009 -0.00017 2.19307 A6 2.13549 0.00011 -0.00007 0.00059 0.00052 2.13601 A7 1.89368 0.00010 0.00008 -0.00030 -0.00023 1.89345 A8 1.99847 -0.00008 0.00005 -0.00056 -0.00052 1.99795 A9 1.85051 0.00003 -0.00010 0.00093 0.00083 1.85134 A10 2.00645 -0.00002 -0.00001 -0.00040 -0.00042 2.00603 A11 1.90254 -0.00011 0.00000 -0.00018 -0.00017 1.90237 A12 1.80186 0.00008 -0.00003 0.00071 0.00068 1.80254 A13 2.00993 -0.00002 0.00008 -0.00047 -0.00039 2.00955 A14 2.07841 0.00004 -0.00015 0.00058 0.00043 2.07884 A15 2.19437 -0.00002 0.00008 -0.00011 -0.00003 2.19434 A16 2.02594 0.00006 -0.00007 0.00037 0.00029 2.02624 A17 2.18686 -0.00010 0.00024 -0.00096 -0.00073 2.18613 A18 2.06971 0.00005 -0.00016 0.00059 0.00044 2.07015 A19 1.93791 0.00009 0.00001 0.00036 0.00036 1.93828 A20 1.98363 -0.00003 0.00022 -0.00069 -0.00046 1.98316 A21 1.80164 -0.00004 0.00019 -0.00067 -0.00048 1.80116 A22 1.97973 -0.00001 -0.00012 -0.00017 -0.00029 1.97944 A23 1.82129 -0.00007 -0.00007 0.00019 0.00012 1.82141 A24 1.92392 0.00005 -0.00024 0.00105 0.00081 1.92474 A25 2.15822 0.00007 -0.00004 0.00052 0.00048 2.15870 A26 2.15452 0.00000 -0.00007 0.00009 0.00003 2.15454 A27 1.97043 -0.00007 0.00011 -0.00061 -0.00050 1.96992 A28 2.15378 0.00002 -0.00010 0.00033 0.00023 2.15401 A29 2.15707 -0.00001 -0.00016 0.00024 0.00008 2.15715 A30 1.97234 -0.00001 0.00025 -0.00057 -0.00032 1.97202 A31 1.86233 -0.00020 -0.00006 -0.00039 -0.00045 1.86188 A32 1.68793 0.00010 0.00009 -0.00006 0.00003 1.68797 A33 1.94539 0.00004 -0.00021 0.00062 0.00041 1.94580 A34 2.04262 -0.00003 -0.00020 0.00031 0.00011 2.04273 D1 -0.09447 -0.00004 0.00030 -0.00205 -0.00175 -0.09622 D2 3.04431 -0.00007 -0.00015 -0.00174 -0.00189 3.04243 D3 3.03845 -0.00002 0.00047 -0.00261 -0.00214 3.03631 D4 -0.10595 -0.00005 0.00002 -0.00230 -0.00228 -0.10823 D5 -0.80064 0.00009 -0.00026 0.00163 0.00137 -0.79927 D6 -3.05754 0.00006 -0.00029 0.00214 0.00186 -3.05569 D7 1.14186 0.00004 -0.00024 0.00165 0.00141 1.14327 D8 2.34938 0.00008 -0.00042 0.00218 0.00176 2.35114 D9 0.09248 0.00004 -0.00045 0.00269 0.00224 0.09472 D10 -1.99131 0.00002 -0.00040 0.00220 0.00180 -1.98951 D11 3.13372 0.00002 0.00074 0.00047 0.00121 3.13492 D12 0.00095 -0.00003 -0.00086 0.00074 -0.00012 0.00083 D13 -0.01736 0.00004 0.00092 -0.00015 0.00077 -0.01658 D14 3.13306 -0.00001 -0.00068 0.00012 -0.00056 3.13251 D15 0.93685 -0.00002 -0.00030 0.00193 0.00163 0.93848 D16 -3.07901 -0.00003 -0.00022 0.00065 0.00044 -3.07857 D17 -1.10456 0.00005 -0.00029 0.00180 0.00151 -1.10305 D18 -2.20204 0.00000 0.00013 0.00163 0.00177 -2.20028 D19 0.06528 -0.00001 0.00022 0.00035 0.00057 0.06585 D20 2.03973 0.00007 0.00014 0.00150 0.00164 2.04138 D21 3.13995 -0.00005 -0.00004 -0.00370 -0.00373 3.13622 D22 -0.00320 0.00004 0.00042 0.00155 0.00197 -0.00123 D23 -0.00472 -0.00008 -0.00053 -0.00335 -0.00388 -0.00861 D24 3.13531 0.00002 -0.00008 0.00189 0.00182 3.13713 D25 -0.91123 -0.00002 0.00027 -0.00127 -0.00100 -0.91223 D26 2.26165 -0.00006 -0.00020 -0.00132 -0.00151 2.26014 D27 3.10905 0.00002 0.00015 0.00010 0.00026 3.10931 D28 -0.00126 -0.00002 -0.00031 0.00006 -0.00026 -0.00151 D29 1.09650 0.00001 0.00019 -0.00042 -0.00023 1.09627 D30 -2.01380 -0.00003 -0.00027 -0.00047 -0.00074 -2.01455 D31 1.10896 0.00004 0.00016 -0.00096 -0.00080 1.10816 D32 -0.92650 -0.00004 0.00012 -0.00101 -0.00089 -0.92738 D33 -3.06722 0.00000 0.00016 -0.00085 -0.00069 -3.06791 D34 -0.00124 0.00000 -0.00017 0.00064 0.00047 -0.00077 D35 -3.10274 -0.00002 -0.00033 0.00068 0.00035 -3.10239 D36 3.10668 0.00004 0.00032 0.00071 0.00103 3.10771 D37 0.00518 0.00002 0.00017 0.00074 0.00091 0.00609 D38 0.88779 -0.00005 0.00022 -0.00079 -0.00057 0.88721 D39 -3.13643 -0.00003 0.00044 -0.00158 -0.00114 -3.13757 D40 -1.04210 -0.00001 0.00004 -0.00027 -0.00023 -1.04234 D41 -2.29107 -0.00004 0.00037 -0.00086 -0.00049 -2.29156 D42 -0.03210 -0.00001 0.00059 -0.00165 -0.00106 -0.03316 D43 2.06223 0.00001 0.00019 -0.00034 -0.00015 2.06208 D44 -3.02457 -0.00009 0.00032 -0.00152 -0.00119 -3.02576 D45 -1.02036 -0.00007 0.00011 -0.00097 -0.00086 -1.02122 D46 -0.99736 -0.00003 0.00038 -0.00132 -0.00094 -0.99830 D47 1.00684 -0.00001 0.00017 -0.00077 -0.00060 1.00624 D48 1.13409 -0.00005 0.00007 -0.00085 -0.00078 1.13331 D49 3.13829 -0.00003 -0.00014 -0.00031 -0.00045 3.13785 D50 -0.06636 0.00005 -0.00022 0.00115 0.00094 -0.06542 D51 1.86975 -0.00012 -0.00030 0.00087 0.00057 1.87031 Item Value Threshold Converged? Maximum Force 0.000859 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.004924 0.001800 NO RMS Displacement 0.001328 0.001200 NO Predicted change in Energy=-2.800685D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282624 0.114698 -0.075679 2 6 0 -0.797708 0.128730 -0.106876 3 6 0 -0.248294 1.470499 -0.595446 4 6 0 -0.846069 2.567677 0.248401 5 6 0 -2.186042 2.551263 0.340025 6 6 0 -2.882153 1.457616 -0.402532 7 6 0 -3.030448 -0.958039 0.198024 8 6 0 -0.003547 -0.882994 0.243590 9 1 0 0.854807 1.506044 -0.695038 10 1 0 -0.192306 3.301872 0.695672 11 1 0 -2.785575 3.279851 0.873076 12 1 0 -3.981659 1.488340 -0.300220 13 1 0 -4.109950 -0.945420 0.221345 14 1 0 1.076051 -0.834705 0.202032 15 16 0 -2.386649 1.723786 -2.197756 16 8 0 -2.792772 3.077983 -2.547047 17 8 0 -0.709915 1.620010 -1.958226 18 1 0 -2.616784 -1.929958 0.426345 19 1 0 -0.370443 -1.837757 0.595160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485310 0.000000 3 C 2.499370 1.530000 0.000000 4 C 2.861088 2.465163 1.507718 0.000000 5 C 2.473659 2.827695 2.407908 1.343202 0.000000 6 C 1.506551 2.489631 2.640945 2.408648 1.493997 7 C 1.336009 2.501831 3.777270 4.147858 3.612255 8 C 2.508289 1.333080 2.510541 3.552042 4.070222 9 H 3.487538 2.230187 1.108158 2.215879 3.377958 10 H 3.888765 3.328578 2.241439 1.080046 2.159834 11 H 3.342347 3.852465 3.445012 2.158493 1.083708 12 H 2.196367 3.467487 3.745062 3.361232 2.182650 13 H 2.133353 3.497495 4.627764 4.795362 3.992781 14 H 3.501313 2.129461 2.775578 3.908057 4.703730 15 S 2.665181 3.072575 2.684047 3.011515 2.676807 16 O 3.892167 4.316574 3.587076 3.444502 2.996789 17 O 2.878082 2.378890 1.446587 2.405371 2.885852 18 H 2.131739 2.798492 4.268127 4.836922 4.502703 19 H 2.813991 2.131310 3.518100 4.444583 4.756574 6 7 8 9 10 6 C 0.000000 7 C 2.493602 0.000000 8 C 3.765940 3.028174 0.000000 9 H 3.748703 4.686627 2.706529 0.000000 10 H 3.441309 5.142912 4.213444 2.501103 0.000000 11 H 2.226441 4.298298 5.046306 4.342551 2.599424 12 H 1.104684 2.671670 4.663081 4.852586 4.317395 13 H 2.769710 1.079828 4.106937 5.612330 5.797621 14 H 4.613851 4.108353 1.081477 2.516504 4.354731 15 S 1.881276 3.653276 4.293559 3.579470 3.959472 16 O 2.689335 4.886858 5.590776 4.382438 4.162665 17 O 2.676784 4.084192 3.407635 2.014195 3.184297 18 H 3.497587 1.080682 2.821088 5.011542 5.772580 19 H 4.261873 2.829708 1.081567 3.787725 5.143698 11 12 13 14 15 11 H 0.000000 12 H 2.452907 0.000000 13 H 4.475671 2.492323 0.000000 14 H 5.682608 5.588312 5.187219 0.000000 15 S 3.465615 2.490007 3.993304 4.929011 0.000000 16 O 3.426083 2.998107 5.058332 6.150964 1.456293 17 O 3.883260 3.670236 4.784579 3.725858 1.696933 18 H 5.231650 3.751738 1.800246 3.858358 4.504299 19 H 5.665687 4.990542 3.862631 1.803610 4.954801 16 17 18 19 16 O 0.000000 17 O 2.609730 0.000000 18 H 5.826792 4.682371 0.000000 19 H 6.317092 4.311749 2.254561 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.074525 -0.938926 -0.163959 2 6 0 -1.523817 0.433544 0.183329 3 6 0 -0.397709 1.458746 0.035882 4 6 0 0.175020 1.343221 -1.354027 5 6 0 0.542616 0.103777 -1.718504 6 6 0 0.332712 -0.969848 -0.701009 7 6 0 -1.811290 -2.043652 -0.016722 8 6 0 -2.751469 0.773047 0.576662 9 1 0 -0.670043 2.487484 0.344987 10 1 0 0.284216 2.235225 -1.953115 11 1 0 1.003090 -0.159689 -2.663476 12 1 0 0.653445 -1.969406 -1.045013 13 1 0 -1.467438 -3.032502 -0.281237 14 1 0 -3.038388 1.785593 0.825702 15 16 0 1.367017 -0.424557 0.772785 16 8 0 2.733134 -0.273183 0.291538 17 8 0 0.616242 1.080809 0.995925 18 1 0 -2.818721 -2.039974 0.374361 19 1 0 -3.562662 0.065721 0.683628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6634221 0.9794100 0.8644078 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 351.2073680370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000894 0.000107 -0.000140 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340837450390E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9990 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 -0.000057874 -0.000211595 0.000027037 2 6 0.000146960 -0.000206456 -0.000001448 3 6 0.000124770 -0.000003012 0.000032552 4 6 -0.000029040 0.000155158 -0.000031483 5 6 0.000031503 -0.000076847 -0.000123269 6 6 -0.000046658 0.000174040 -0.000080353 7 6 0.000049140 0.000113583 -0.000119015 8 6 -0.000107220 0.000081356 -0.000194202 9 1 -0.000038687 -0.000020304 0.000037849 10 1 -0.000014938 -0.000072221 0.000036016 11 1 -0.000008401 0.000026001 -0.000002542 12 1 0.000028493 0.000027141 0.000077230 13 1 0.000015636 0.000009981 0.000002404 14 1 -0.000026788 0.000046127 0.000084572 15 16 0.000015767 -0.000049190 0.000144288 16 8 -0.000063677 -0.000019471 0.000052849 17 8 -0.000031069 -0.000008026 -0.000037249 18 1 0.000026245 -0.000010479 0.000007067 19 1 -0.000014161 0.000044214 0.000087695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211595 RMS 0.000081053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224344 RMS 0.000048241 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -2.96D-06 DEPred=-2.80D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-02 DXNew= 3.7412D+00 3.1995D-02 Trust test= 1.06D+00 RLast= 1.07D-02 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00957 0.01328 0.01357 0.01471 0.01677 Eigenvalues --- 0.01881 0.02028 0.02103 0.02451 0.02698 Eigenvalues --- 0.03737 0.04401 0.04791 0.05758 0.06393 Eigenvalues --- 0.06925 0.07987 0.11127 0.11312 0.12811 Eigenvalues --- 0.13632 0.14630 0.15959 0.15987 0.16004 Eigenvalues --- 0.16077 0.16505 0.18843 0.19266 0.20989 Eigenvalues --- 0.24798 0.25351 0.28910 0.32540 0.33578 Eigenvalues --- 0.33776 0.34029 0.34215 0.35764 0.37034 Eigenvalues --- 0.37218 0.37231 0.37645 0.38884 0.41401 Eigenvalues --- 0.43087 0.44733 0.47567 0.58227 0.69942 Eigenvalues --- 0.77266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-7.96265909D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07847 -0.07391 0.00796 -0.02011 0.00759 Iteration 1 RMS(Cart)= 0.00312930 RMS(Int)= 0.00000501 Iteration 2 RMS(Cart)= 0.00000554 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80683 0.00000 0.00005 0.00025 0.00030 2.80713 R2 2.84697 0.00008 0.00007 0.00085 0.00092 2.84789 R3 2.52469 -0.00016 0.00016 0.00034 0.00050 2.52519 R4 2.89128 0.00002 0.00003 0.00035 0.00039 2.89167 R5 2.51916 -0.00022 -0.00003 -0.00030 -0.00033 2.51883 R6 2.84917 0.00005 0.00001 0.00026 0.00027 2.84945 R7 2.09411 -0.00004 0.00003 0.00000 0.00003 2.09414 R8 2.73365 0.00004 0.00004 -0.00017 -0.00013 2.73353 R9 2.53828 -0.00002 0.00001 -0.00011 -0.00010 2.53819 R10 2.04099 -0.00004 -0.00002 -0.00023 -0.00025 2.04075 R11 2.82324 -0.00007 -0.00004 -0.00033 -0.00038 2.82287 R12 2.04791 0.00002 0.00003 0.00027 0.00030 2.04821 R13 2.08755 -0.00002 -0.00001 0.00000 -0.00002 2.08753 R14 3.55510 -0.00019 0.00007 -0.00171 -0.00163 3.55346 R15 2.04058 -0.00002 0.00001 0.00006 0.00007 2.04065 R16 2.04219 0.00002 0.00001 0.00008 0.00009 2.04229 R17 2.04369 -0.00003 0.00000 0.00001 0.00000 2.04370 R18 2.04386 -0.00001 0.00000 -0.00004 -0.00004 2.04383 R19 2.75200 -0.00001 -0.00001 -0.00018 -0.00019 2.75180 R20 3.20674 0.00002 -0.00011 0.00037 0.00027 3.20701 A1 1.96586 0.00000 0.00001 0.00000 0.00001 1.96587 A2 2.17911 -0.00001 -0.00008 -0.00025 -0.00033 2.17878 A3 2.13818 0.00001 0.00006 0.00025 0.00031 2.13849 A4 1.95410 0.00000 -0.00003 -0.00031 -0.00034 1.95376 A5 2.19307 -0.00002 -0.00003 -0.00004 -0.00007 2.19300 A6 2.13601 0.00003 0.00006 0.00035 0.00041 2.13642 A7 1.89345 0.00003 0.00002 0.00000 0.00001 1.89346 A8 1.99795 -0.00002 -0.00004 -0.00050 -0.00054 1.99742 A9 1.85134 -0.00002 0.00002 0.00047 0.00049 1.85182 A10 2.00603 0.00000 -0.00001 -0.00035 -0.00037 2.00567 A11 1.90237 -0.00004 -0.00006 -0.00045 -0.00050 1.90186 A12 1.80254 0.00005 0.00007 0.00094 0.00101 1.80355 A13 2.00955 -0.00001 -0.00004 -0.00037 -0.00041 2.00914 A14 2.07884 0.00000 0.00007 0.00045 0.00052 2.07936 A15 2.19434 0.00001 -0.00004 -0.00005 -0.00009 2.19425 A16 2.02624 0.00003 0.00006 0.00053 0.00058 2.02682 A17 2.18613 -0.00002 -0.00013 -0.00093 -0.00106 2.18507 A18 2.07015 -0.00001 0.00007 0.00039 0.00047 2.07061 A19 1.93828 0.00004 0.00005 0.00079 0.00084 1.93912 A20 1.98316 0.00000 -0.00007 -0.00066 -0.00073 1.98243 A21 1.80116 -0.00004 -0.00007 -0.00125 -0.00133 1.79983 A22 1.97944 -0.00002 0.00003 -0.00044 -0.00041 1.97903 A23 1.82141 -0.00001 -0.00003 0.00010 0.00007 1.82149 A24 1.92474 0.00003 0.00009 0.00149 0.00158 1.92632 A25 2.15870 0.00000 0.00006 0.00042 0.00049 2.15919 A26 2.15454 -0.00002 0.00002 0.00015 0.00018 2.15472 A27 1.96992 0.00002 -0.00010 -0.00057 -0.00066 1.96926 A28 2.15401 -0.00001 0.00004 0.00018 0.00021 2.15422 A29 2.15715 -0.00001 0.00002 0.00028 0.00030 2.15745 A30 1.97202 0.00002 -0.00006 -0.00043 -0.00050 1.97151 A31 1.86188 -0.00011 -0.00006 -0.00041 -0.00047 1.86141 A32 1.68797 0.00006 -0.00003 0.00020 0.00017 1.68814 A33 1.94580 0.00003 0.00022 0.00037 0.00059 1.94640 A34 2.04273 -0.00005 0.00008 -0.00002 0.00006 2.04279 D1 -0.09622 -0.00003 -0.00011 -0.00269 -0.00280 -0.09902 D2 3.04243 -0.00007 0.00000 -0.00385 -0.00386 3.03857 D3 3.03631 -0.00001 -0.00024 -0.00372 -0.00397 3.03234 D4 -0.10823 -0.00005 -0.00013 -0.00489 -0.00502 -0.11325 D5 -0.79927 0.00006 0.00016 0.00265 0.00280 -0.79646 D6 -3.05569 0.00005 0.00013 0.00312 0.00325 -3.05243 D7 1.14327 0.00004 0.00010 0.00245 0.00256 1.14583 D8 2.35114 0.00005 0.00028 0.00366 0.00394 2.35509 D9 0.09472 0.00003 0.00026 0.00413 0.00439 0.09911 D10 -1.98951 0.00003 0.00023 0.00347 0.00370 -1.98581 D11 3.13492 -0.00001 0.00078 0.00050 0.00129 3.13621 D12 0.00083 0.00000 -0.00060 0.00101 0.00041 0.00123 D13 -0.01658 0.00000 0.00064 -0.00063 0.00001 -0.01658 D14 3.13251 0.00001 -0.00075 -0.00013 -0.00087 3.13163 D15 0.93848 -0.00003 0.00007 0.00177 0.00185 0.94033 D16 -3.07857 -0.00002 0.00004 0.00088 0.00092 -3.07765 D17 -1.10305 0.00002 0.00012 0.00205 0.00217 -1.10087 D18 -2.20028 0.00001 -0.00003 0.00290 0.00287 -2.19741 D19 0.06585 0.00002 -0.00006 0.00200 0.00194 0.06779 D20 2.04138 0.00006 0.00002 0.00318 0.00319 2.04457 D21 3.13622 0.00010 -0.00030 0.00432 0.00402 3.14024 D22 -0.00123 -0.00006 0.00011 -0.00450 -0.00438 -0.00562 D23 -0.00861 0.00006 -0.00018 0.00304 0.00286 -0.00575 D24 3.13713 -0.00010 0.00023 -0.00578 -0.00555 3.13158 D25 -0.91223 0.00003 -0.00008 -0.00053 -0.00060 -0.91283 D26 2.26014 -0.00001 0.00002 -0.00130 -0.00128 2.25886 D27 3.10931 0.00003 -0.00003 0.00045 0.00042 3.10973 D28 -0.00151 -0.00001 0.00007 -0.00033 -0.00025 -0.00177 D29 1.09627 0.00000 -0.00007 -0.00022 -0.00029 1.09599 D30 -2.01455 -0.00004 0.00002 -0.00099 -0.00096 -2.01551 D31 1.10816 0.00000 -0.00007 -0.00091 -0.00097 1.10718 D32 -0.92738 0.00000 -0.00007 -0.00093 -0.00100 -0.92838 D33 -3.06791 -0.00001 -0.00007 -0.00081 -0.00088 -3.06879 D34 -0.00077 0.00000 0.00009 0.00033 0.00042 -0.00035 D35 -3.10239 -0.00002 0.00013 0.00058 0.00072 -3.10167 D36 3.10771 0.00004 -0.00001 0.00117 0.00116 3.10886 D37 0.00609 0.00002 0.00003 0.00143 0.00146 0.00754 D38 0.88721 -0.00005 -0.00014 -0.00129 -0.00143 0.88579 D39 -3.13757 -0.00003 -0.00017 -0.00188 -0.00205 -3.13962 D40 -1.04234 -0.00002 -0.00006 -0.00023 -0.00029 -1.04263 D41 -2.29156 -0.00003 -0.00019 -0.00156 -0.00175 -2.29330 D42 -0.03316 -0.00001 -0.00021 -0.00215 -0.00237 -0.03553 D43 2.06208 0.00000 -0.00011 -0.00050 -0.00061 2.06147 D44 -3.02576 -0.00005 -0.00028 -0.00154 -0.00182 -3.02758 D45 -1.02122 -0.00002 -0.00007 -0.00117 -0.00124 -1.02246 D46 -0.99830 -0.00003 -0.00027 -0.00113 -0.00139 -0.99969 D47 1.00624 0.00000 -0.00006 -0.00076 -0.00082 1.00542 D48 1.13331 -0.00004 -0.00020 -0.00079 -0.00099 1.13232 D49 3.13785 -0.00001 0.00001 -0.00042 -0.00041 3.13744 D50 -0.06542 0.00002 0.00009 0.00108 0.00117 -0.06425 D51 1.87031 -0.00007 0.00007 0.00081 0.00089 1.87120 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.013949 0.001800 NO RMS Displacement 0.003129 0.001200 NO Predicted change in Energy=-2.244843D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282641 0.114568 -0.076453 2 6 0 -0.797556 0.128435 -0.107301 3 6 0 -0.248314 1.470038 -0.597164 4 6 0 -0.844485 2.567807 0.247309 5 6 0 -2.184338 2.551902 0.340016 6 6 0 -2.882103 1.458599 -0.401093 7 6 0 -3.030491 -0.959308 0.193990 8 6 0 -0.003735 -0.882549 0.245400 9 1 0 0.854770 1.504887 -0.697340 10 1 0 -0.190197 3.301373 0.694531 11 1 0 -2.782340 3.281763 0.873370 12 1 0 -3.981297 1.489419 -0.295595 13 1 0 -4.110066 -0.947695 0.216202 14 1 0 1.075965 -0.833459 0.207535 15 16 0 -2.389169 1.723548 -2.196300 16 8 0 -2.796810 3.077201 -2.545507 17 8 0 -0.711935 1.620121 -1.959130 18 1 0 -2.616864 -1.931875 0.419838 19 1 0 -0.370476 -1.835278 0.602541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485471 0.000000 3 C 2.499385 1.530206 0.000000 4 C 2.862079 2.465458 1.507862 0.000000 5 C 2.474612 2.827799 2.407680 1.343151 0.000000 6 C 1.507038 2.490178 2.641101 2.408869 1.493796 7 C 1.336274 2.501991 3.777321 4.149940 3.614677 8 C 2.508236 1.332906 2.510856 3.551312 4.069329 9 H 3.487383 2.230010 1.108172 2.215768 3.377651 10 H 3.889532 3.328566 2.241794 1.079916 2.159627 11 H 3.344097 3.852864 3.444721 2.158001 1.083868 12 H 2.196285 3.467555 3.745194 3.361139 2.182185 13 H 2.133901 3.497919 4.628188 4.798306 3.996365 14 H 3.501377 2.129422 2.776212 3.906189 4.701893 15 S 2.663440 3.072708 2.684169 3.011651 2.676009 16 O 3.890731 4.317069 3.588014 3.445414 2.996215 17 O 2.877200 2.379439 1.446520 2.405005 2.884833 18 H 2.132121 2.798685 4.268177 4.839238 4.505298 19 H 2.814127 2.131301 3.518427 4.442750 4.754615 6 7 8 9 10 6 C 0.000000 7 C 2.494478 0.000000 8 C 3.766156 3.028165 0.000000 9 H 3.748883 4.686361 2.706592 0.000000 10 H 3.441302 5.145018 4.212088 2.501324 0.000000 11 H 2.226687 4.302304 5.045442 4.342003 2.598379 12 H 1.104675 2.672076 4.662607 4.852750 4.316939 13 H 2.771137 1.079867 4.106952 5.612425 5.800754 14 H 4.614136 4.108405 1.081478 2.517059 4.351685 15 S 1.880412 3.650000 4.294640 3.580201 3.960039 16 O 2.688059 4.883938 5.591963 4.384282 4.164436 17 O 2.676415 4.082289 3.409525 2.014934 3.184452 18 H 3.498513 1.080732 2.821339 5.011154 5.775037 19 H 4.262062 2.830179 1.081546 3.787825 5.140636 11 12 13 14 15 11 H 0.000000 12 H 2.452850 0.000000 13 H 4.481410 2.493600 0.000000 14 H 5.680220 5.587915 5.187296 0.000000 15 S 3.464894 2.490455 3.989636 4.931922 0.000000 16 O 3.425022 2.997694 5.054846 6.153932 1.456191 17 O 3.882099 3.670581 4.782578 3.729755 1.697074 18 H 5.235943 3.752169 1.799926 3.858571 4.500904 19 H 5.663439 4.989817 3.862848 1.803292 4.957205 16 17 18 19 16 O 0.000000 17 O 2.610292 0.000000 18 H 5.823787 4.680269 0.000000 19 H 6.318999 4.314920 2.255874 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073034 -0.939191 -0.166535 2 6 0 -1.524676 0.431753 0.184400 3 6 0 -0.399170 1.458607 0.041789 4 6 0 0.174110 1.349672 -1.348582 5 6 0 0.543277 0.112115 -1.717664 6 6 0 0.334172 -0.966175 -0.705244 7 6 0 -1.807530 -2.045803 -0.019727 8 6 0 -2.753544 0.768499 0.575710 9 1 0 -0.673224 2.485773 0.354628 10 1 0 0.281873 2.243830 -1.944474 11 1 0 1.004962 -0.146031 -2.663697 12 1 0 0.654619 -1.963933 -1.054671 13 1 0 -1.462386 -3.033891 -0.285568 14 1 0 -3.043364 1.780372 0.824129 15 16 0 1.366794 -0.426780 0.770797 16 8 0 2.733018 -0.273819 0.290667 17 8 0 0.615349 1.077518 0.999883 18 1 0 -2.814318 -2.044904 0.373156 19 1 0 -3.565432 0.060806 0.674455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6634988 0.9797165 0.8642870 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 351.2063516113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001689 0.000123 -0.000460 Ang= -0.20 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) = -0.340849062941E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9990 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 -0.000225178 -0.000352661 0.000090803 2 6 -0.000125150 0.000068430 -0.000126114 3 6 0.000115360 -0.000038312 0.000106798 4 6 -0.000011546 -0.000054179 -0.000062744 5 6 0.000009185 0.000072421 0.000045883 6 6 0.000006410 -0.000264740 0.000181087 7 6 0.000201748 0.000398707 -0.000226596 8 6 0.000054688 0.000152357 0.000398827 9 1 -0.000073092 -0.000009492 -0.000052718 10 1 0.000042369 -0.000032552 0.000008072 11 1 -0.000044894 -0.000053593 -0.000031820 12 1 0.000004306 0.000041727 0.000005431 13 1 0.000055587 0.000079083 0.000022206 14 1 -0.000020471 -0.000002247 -0.000120590 15 16 0.000023902 -0.000053922 -0.000073841 16 8 -0.000048156 0.000093494 -0.000021195 17 8 0.000028042 -0.000042820 -0.000018973 18 1 0.000059346 0.000040634 0.000004166 19 1 -0.000052457 -0.000042334 -0.000128681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398827 RMS 0.000125148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000634378 RMS 0.000077624 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -1.16D-06 DEPred=-2.24D-06 R= 5.17D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 3.7412D+00 5.1796D-02 Trust test= 5.17D-01 RLast= 1.73D-02 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00590 0.01328 0.01362 0.01490 0.01644 Eigenvalues --- 0.02013 0.02041 0.02234 0.02681 0.03329 Eigenvalues --- 0.03693 0.04500 0.04781 0.05888 0.06452 Eigenvalues --- 0.06872 0.07985 0.11100 0.11314 0.12825 Eigenvalues --- 0.13647 0.14898 0.15967 0.16000 0.16079 Eigenvalues --- 0.16104 0.16507 0.18784 0.19655 0.21059 Eigenvalues --- 0.24841 0.25956 0.28897 0.33109 0.33583 Eigenvalues --- 0.33789 0.34221 0.34263 0.35824 0.37067 Eigenvalues --- 0.37218 0.37232 0.37688 0.38969 0.41502 Eigenvalues --- 0.43218 0.44722 0.47997 0.60437 0.70501 Eigenvalues --- 0.84301 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-9.83518147D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67615 0.60264 -0.22191 -0.09031 0.03343 Iteration 1 RMS(Cart)= 0.00100576 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80713 -0.00011 0.00002 -0.00012 -0.00010 2.80703 R2 2.84789 -0.00021 -0.00006 0.00004 -0.00002 2.84787 R3 2.52519 -0.00063 -0.00030 -0.00037 -0.00066 2.52453 R4 2.89167 -0.00012 0.00005 -0.00013 -0.00008 2.89158 R5 2.51883 -0.00005 0.00031 -0.00056 -0.00025 2.51858 R6 2.84945 -0.00006 0.00009 -0.00017 -0.00007 2.84937 R7 2.09414 -0.00007 0.00005 -0.00016 -0.00011 2.09403 R8 2.73353 0.00003 -0.00044 0.00081 0.00036 2.73389 R9 2.53819 0.00004 0.00002 0.00003 0.00005 2.53824 R10 2.04075 0.00001 0.00003 -0.00008 -0.00005 2.04069 R11 2.82287 -0.00001 0.00011 -0.00030 -0.00019 2.82268 R12 2.04821 -0.00003 -0.00001 0.00004 0.00004 2.04825 R13 2.08753 0.00000 -0.00001 0.00000 -0.00001 2.08752 R14 3.55346 0.00009 0.00006 -0.00029 -0.00024 3.55323 R15 2.04065 -0.00005 -0.00003 -0.00002 -0.00005 2.04060 R16 2.04229 -0.00001 -0.00002 0.00002 0.00000 2.04228 R17 2.04370 -0.00002 0.00000 -0.00003 -0.00002 2.04367 R18 2.04383 0.00001 0.00003 -0.00005 -0.00002 2.04381 R19 2.75180 0.00011 0.00002 0.00012 0.00013 2.75193 R20 3.20701 0.00004 -0.00002 0.00012 0.00009 3.20710 A1 1.96587 0.00003 0.00002 0.00002 0.00004 1.96591 A2 2.17878 0.00004 -0.00008 0.00020 0.00012 2.17890 A3 2.13849 -0.00007 0.00006 -0.00023 -0.00017 2.13833 A4 1.95376 0.00005 -0.00006 0.00010 0.00004 1.95381 A5 2.19300 -0.00002 -0.00001 0.00003 0.00002 2.19302 A6 2.13642 -0.00003 0.00007 -0.00014 -0.00006 2.13635 A7 1.89346 -0.00006 -0.00013 0.00000 -0.00013 1.89334 A8 1.99742 0.00004 -0.00001 0.00001 0.00000 1.99741 A9 1.85182 -0.00001 0.00015 -0.00017 -0.00002 1.85180 A10 2.00567 0.00002 -0.00001 0.00010 0.00009 2.00575 A11 1.90186 0.00004 0.00012 -0.00025 -0.00014 1.90173 A12 1.80355 -0.00003 -0.00009 0.00028 0.00019 1.80375 A13 2.00914 0.00001 -0.00001 0.00000 -0.00002 2.00912 A14 2.07936 -0.00005 0.00001 -0.00007 -0.00006 2.07930 A15 2.19425 0.00004 0.00000 0.00009 0.00009 2.19434 A16 2.02682 -0.00003 -0.00008 0.00025 0.00017 2.02699 A17 2.18507 0.00009 0.00005 -0.00009 -0.00004 2.18503 A18 2.07061 -0.00006 0.00003 -0.00017 -0.00014 2.07048 A19 1.93912 -0.00001 -0.00019 0.00056 0.00037 1.93949 A20 1.98243 0.00003 0.00004 -0.00007 -0.00003 1.98241 A21 1.79983 -0.00001 0.00023 -0.00081 -0.00058 1.79926 A22 1.97903 -0.00002 0.00009 -0.00027 -0.00018 1.97885 A23 1.82149 0.00001 0.00003 -0.00010 -0.00006 1.82142 A24 1.92632 -0.00001 -0.00021 0.00065 0.00045 1.92677 A25 2.15919 -0.00005 -0.00003 -0.00005 -0.00007 2.15911 A26 2.15472 -0.00005 -0.00006 0.00002 -0.00004 2.15468 A27 1.96926 0.00010 0.00008 0.00003 0.00010 1.96937 A28 2.15422 -0.00002 0.00004 -0.00009 -0.00006 2.15416 A29 2.15745 -0.00004 -0.00003 0.00003 0.00001 2.15745 A30 1.97151 0.00006 -0.00001 0.00007 0.00005 1.97157 A31 1.86141 0.00000 -0.00001 -0.00011 -0.00013 1.86128 A32 1.68814 -0.00002 -0.00007 0.00013 0.00006 1.68820 A33 1.94640 0.00003 0.00004 0.00027 0.00031 1.94671 A34 2.04279 -0.00001 0.00008 -0.00009 -0.00001 2.04278 D1 -0.09902 -0.00004 0.00028 -0.00189 -0.00160 -0.10062 D2 3.03857 -0.00004 0.00071 -0.00276 -0.00206 3.03651 D3 3.03234 -0.00003 0.00053 -0.00249 -0.00196 3.03038 D4 -0.11325 -0.00003 0.00096 -0.00337 -0.00242 -0.11567 D5 -0.79646 0.00002 -0.00043 0.00193 0.00149 -0.79497 D6 -3.05243 0.00002 -0.00043 0.00187 0.00144 -3.05100 D7 1.14583 0.00002 -0.00035 0.00163 0.00128 1.14711 D8 2.35509 0.00001 -0.00067 0.00252 0.00184 2.35693 D9 0.09911 0.00001 -0.00067 0.00246 0.00179 0.10090 D10 -1.98581 0.00001 -0.00059 0.00222 0.00163 -1.98418 D11 3.13621 -0.00004 -0.00048 -0.00007 -0.00055 3.13566 D12 0.00123 0.00001 0.00021 -0.00018 0.00003 0.00127 D13 -0.01658 -0.00003 -0.00021 -0.00073 -0.00094 -0.01752 D14 3.13163 0.00002 0.00048 -0.00084 -0.00036 3.13127 D15 0.94033 0.00002 0.00001 0.00086 0.00087 0.94120 D16 -3.07765 0.00004 -0.00012 0.00101 0.00088 -3.07677 D17 -1.10087 0.00001 -0.00014 0.00125 0.00110 -1.09977 D18 -2.19741 0.00002 -0.00039 0.00170 0.00131 -2.19610 D19 0.06779 0.00003 -0.00053 0.00185 0.00132 0.06911 D20 2.04457 0.00001 -0.00055 0.00209 0.00154 2.04611 D21 3.14024 -0.00010 -0.00227 -0.00014 -0.00241 3.13783 D22 -0.00562 0.00012 0.00182 0.00161 0.00343 -0.00219 D23 -0.00575 -0.00010 -0.00180 -0.00111 -0.00291 -0.00866 D24 3.13158 0.00012 0.00228 0.00065 0.00293 3.13451 D25 -0.91283 0.00003 -0.00023 0.00042 0.00019 -0.91265 D26 2.25886 0.00001 -0.00006 -0.00031 -0.00037 2.25849 D27 3.10973 0.00001 -0.00009 0.00032 0.00023 3.10995 D28 -0.00177 -0.00001 0.00008 -0.00041 -0.00033 -0.00210 D29 1.09599 0.00001 -0.00005 0.00007 0.00002 1.09601 D30 -2.01551 -0.00001 0.00012 -0.00065 -0.00054 -2.01605 D31 1.10718 -0.00004 0.00000 -0.00002 -0.00002 1.10716 D32 -0.92838 0.00002 0.00001 0.00020 0.00020 -0.92818 D33 -3.06879 -0.00001 0.00001 0.00005 0.00006 -3.06874 D34 -0.00035 0.00001 0.00008 -0.00030 -0.00022 -0.00057 D35 -3.10167 0.00000 -0.00005 0.00014 0.00009 -3.10158 D36 3.10886 0.00002 -0.00010 0.00048 0.00038 3.10924 D37 0.00754 0.00002 -0.00023 0.00092 0.00068 0.00823 D38 0.88579 -0.00001 0.00022 -0.00070 -0.00048 0.88530 D39 -3.13962 0.00001 0.00019 -0.00054 -0.00035 -3.13997 D40 -1.04263 -0.00001 0.00001 0.00005 0.00006 -1.04257 D41 -2.29330 0.00000 0.00035 -0.00111 -0.00077 -2.29407 D42 -0.03553 0.00002 0.00032 -0.00095 -0.00063 -0.03616 D43 2.06147 0.00000 0.00014 -0.00036 -0.00023 2.06124 D44 -3.02758 0.00000 0.00010 -0.00053 -0.00042 -3.02800 D45 -1.02246 0.00003 0.00012 -0.00022 -0.00010 -1.02256 D46 -0.99969 -0.00001 0.00000 -0.00027 -0.00027 -0.99996 D47 1.00542 0.00002 0.00002 0.00004 0.00006 1.00548 D48 1.13232 -0.00002 0.00002 -0.00030 -0.00028 1.13204 D49 3.13744 0.00000 0.00004 0.00001 0.00005 3.13748 D50 -0.06425 -0.00002 -0.00001 -0.00019 -0.00020 -0.06445 D51 1.87120 -0.00002 -0.00005 -0.00018 -0.00023 1.87097 Item Value Threshold Converged? Maximum Force 0.000634 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.004671 0.001800 NO RMS Displacement 0.001006 0.001200 YES Predicted change in Energy=-1.330739D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282581 0.114528 -0.076436 2 6 0 -0.797536 0.128604 -0.106597 3 6 0 -0.248230 1.469816 -0.597314 4 6 0 -0.844066 2.567973 0.246817 5 6 0 -2.183909 2.552067 0.340063 6 6 0 -2.882117 1.458693 -0.400322 7 6 0 -3.030363 -0.959368 0.192381 8 6 0 -0.003776 -0.881675 0.247753 9 1 0 0.854772 1.504424 -0.697822 10 1 0 -0.189532 3.301431 0.693789 11 1 0 -2.781706 3.282255 0.873238 12 1 0 -3.981213 1.489620 -0.293888 13 1 0 -4.109911 -0.947592 0.214550 14 1 0 1.075878 -0.833125 0.208267 15 16 0 -2.389928 1.723057 -2.195689 16 8 0 -2.797951 3.076627 -2.545060 17 8 0 -0.712547 1.619388 -1.959303 18 1 0 -2.616808 -1.932163 0.417366 19 1 0 -0.370556 -1.835064 0.603057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485417 0.000000 3 C 2.499341 1.530161 0.000000 4 C 2.862379 2.465277 1.507823 0.000000 5 C 2.474834 2.827492 2.407654 1.343178 0.000000 6 C 1.507025 2.490158 2.641268 2.408930 1.493697 7 C 1.335923 2.501716 3.776879 4.150300 3.615034 8 C 2.508081 1.332773 2.510658 3.550515 4.068425 9 H 3.487251 2.229923 1.108112 2.215746 3.377624 10 H 3.889788 3.328231 2.241697 1.079889 2.159678 11 H 3.344473 3.852599 3.444701 2.158020 1.083887 12 H 2.196250 3.467455 3.745348 3.361086 2.181970 13 H 2.133519 3.497593 4.627695 4.798539 3.996604 14 H 3.501192 2.129259 2.775925 3.905783 4.701394 15 S 2.662728 3.072832 2.684363 3.011545 2.675769 16 O 3.890212 4.317245 3.588403 3.445428 2.996022 17 O 2.876595 2.379534 1.446712 2.405011 2.884767 18 H 2.131781 2.798400 4.267692 4.839723 4.505740 19 H 2.813975 2.131176 3.518250 4.442731 4.754401 6 7 8 9 10 6 C 0.000000 7 C 2.494051 0.000000 8 C 3.765922 3.028090 0.000000 9 H 3.748992 4.685831 2.706416 0.000000 10 H 3.441334 5.145497 4.210918 2.501277 0.000000 11 H 2.226525 4.303110 5.044446 4.341991 2.598449 12 H 1.104670 2.671725 4.662234 4.852849 4.316829 13 H 2.770514 1.079840 4.106798 5.611852 5.801141 14 H 4.613950 4.108211 1.081466 2.516749 4.351040 15 S 1.880288 3.648073 4.295202 3.580431 3.960061 16 O 2.687880 4.882300 5.592439 4.384803 4.164676 17 O 2.676430 4.080685 3.410098 2.015203 3.184605 18 H 3.498129 1.080729 2.821388 5.010553 5.775689 19 H 4.261871 2.830206 1.081536 3.787598 5.140485 11 12 13 14 15 11 H 0.000000 12 H 2.452456 0.000000 13 H 4.482142 2.493005 0.000000 14 H 5.679744 5.587618 5.187055 0.000000 15 S 3.464520 2.490689 3.987475 4.932026 0.000000 16 O 3.424516 2.997746 5.052824 6.154147 1.456261 17 O 3.881988 3.670780 4.780910 3.729832 1.697124 18 H 5.236904 3.751811 1.799965 3.858436 4.498907 19 H 5.663355 4.989477 3.862812 1.803306 4.956921 16 17 18 19 16 O 0.000000 17 O 2.610664 0.000000 18 H 5.822093 4.678491 0.000000 19 H 6.318829 4.314613 2.256004 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072352 -0.939400 -0.167431 2 6 0 -1.525066 0.430914 0.184360 3 6 0 -0.400055 1.458533 0.043858 4 6 0 0.173698 1.351989 -1.346460 5 6 0 0.543349 0.115097 -1.717383 6 6 0 0.334593 -0.964898 -0.706857 7 6 0 -1.805298 -2.046601 -0.020508 8 6 0 -2.754498 0.766684 0.574281 9 1 0 -0.674736 2.484998 0.358234 10 1 0 0.280885 2.247070 -1.941019 11 1 0 1.005497 -0.141372 -2.663667 12 1 0 0.655209 -1.961916 -1.058221 13 1 0 -1.459388 -3.034081 -0.287501 14 1 0 -3.044468 1.777820 0.825456 15 16 0 1.366727 -0.427441 0.770073 16 8 0 2.733014 -0.273464 0.290236 17 8 0 0.614530 1.076154 1.001657 18 1 0 -2.811771 -2.046945 0.373176 19 1 0 -3.565428 0.058054 0.674067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6636536 0.9799277 0.8643436 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 351.2160081642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000606 0.000046 -0.000247 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) = -0.340862409410E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 0.9990 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 -0.000024980 0.000001848 0.000043638 2 6 -0.000166099 0.000202636 -0.000111594 3 6 0.000042347 0.000005029 0.000032004 4 6 -0.000038946 -0.000075708 -0.000027471 5 6 0.000051843 0.000133207 0.000073047 6 6 0.000009263 -0.000266552 0.000176555 7 6 -0.000023120 0.000041552 -0.000090316 8 6 0.000144808 -0.000123059 0.000044596 9 1 -0.000060977 -0.000001193 -0.000075333 10 1 0.000040068 -0.000007200 0.000002636 11 1 -0.000034922 -0.000054345 -0.000022030 12 1 -0.000005607 0.000040137 -0.000018848 13 1 0.000019604 0.000048608 0.000006830 14 1 -0.000001586 0.000036264 0.000019055 15 16 0.000016282 0.000021311 -0.000145900 16 8 -0.000012846 0.000038224 -0.000013427 17 8 0.000043236 -0.000050966 0.000074793 18 1 0.000047623 0.000011013 0.000006690 19 1 -0.000045993 -0.000000805 0.000025074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266552 RMS 0.000076355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147900 RMS 0.000038126 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 DE= -1.33D-06 DEPred=-1.33D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.01D-03 DXNew= 3.7412D+00 2.7033D-02 Trust test= 1.00D+00 RLast= 9.01D-03 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00488 0.01328 0.01355 0.01492 0.01591 Eigenvalues --- 0.02030 0.02059 0.02234 0.02680 0.03533 Eigenvalues --- 0.04439 0.04547 0.04886 0.05949 0.06747 Eigenvalues --- 0.06813 0.07983 0.11054 0.11323 0.12843 Eigenvalues --- 0.13655 0.14498 0.15971 0.16000 0.16079 Eigenvalues --- 0.16126 0.16510 0.18793 0.20565 0.21749 Eigenvalues --- 0.24851 0.26212 0.29082 0.33494 0.33658 Eigenvalues --- 0.33800 0.34231 0.35145 0.36358 0.37118 Eigenvalues --- 0.37217 0.37231 0.37736 0.40878 0.41732 Eigenvalues --- 0.43525 0.45179 0.48069 0.60231 0.71193 Eigenvalues --- 0.79685 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.92720971D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17541 -0.10521 -0.11710 0.03650 0.01041 Iteration 1 RMS(Cart)= 0.00176811 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80703 -0.00006 -0.00001 -0.00003 -0.00005 2.80698 R2 2.84787 -0.00014 0.00001 -0.00005 -0.00003 2.84783 R3 2.52453 -0.00012 -0.00009 -0.00004 -0.00013 2.52440 R4 2.89158 -0.00007 -0.00001 0.00000 -0.00001 2.89157 R5 2.51858 0.00015 -0.00009 0.00032 0.00024 2.51881 R6 2.84937 -0.00004 -0.00001 0.00009 0.00009 2.84946 R7 2.09403 -0.00005 -0.00004 -0.00012 -0.00015 2.09388 R8 2.73389 -0.00006 0.00009 -0.00052 -0.00043 2.73346 R9 2.53824 0.00000 -0.00001 0.00003 0.00002 2.53826 R10 2.04069 0.00002 -0.00002 0.00000 -0.00002 2.04067 R11 2.82268 0.00005 -0.00003 0.00010 0.00006 2.82274 R12 2.04825 -0.00003 0.00001 -0.00001 0.00000 2.04825 R13 2.08752 0.00000 0.00000 0.00000 0.00000 2.08753 R14 3.55323 0.00014 -0.00014 0.00013 -0.00001 3.55322 R15 2.04060 -0.00002 -0.00001 -0.00003 -0.00004 2.04056 R16 2.04228 0.00001 0.00001 0.00008 0.00009 2.04237 R17 2.04367 0.00000 -0.00001 -0.00001 -0.00002 2.04365 R18 2.04381 0.00002 -0.00001 0.00008 0.00007 2.04388 R19 2.75193 0.00004 0.00002 0.00004 0.00006 2.75199 R20 3.20710 0.00002 0.00006 0.00009 0.00015 3.20725 A1 1.96591 0.00000 0.00000 -0.00009 -0.00009 1.96581 A2 2.17890 0.00003 0.00003 0.00008 0.00011 2.17901 A3 2.13833 -0.00003 -0.00003 0.00001 -0.00002 2.13831 A4 1.95381 0.00004 0.00002 -0.00003 -0.00001 1.95380 A5 2.19302 -0.00002 -0.00001 -0.00006 -0.00007 2.19295 A6 2.13635 -0.00002 -0.00001 0.00008 0.00007 2.13643 A7 1.89334 -0.00004 -0.00001 -0.00051 -0.00053 1.89281 A8 1.99741 0.00003 -0.00001 0.00005 0.00003 1.99745 A9 1.85180 0.00000 -0.00001 0.00032 0.00032 1.85212 A10 2.00575 0.00002 0.00000 0.00012 0.00012 2.00588 A11 1.90173 0.00004 -0.00004 0.00024 0.00020 1.90193 A12 1.80375 -0.00004 0.00008 -0.00015 -0.00007 1.80367 A13 2.00912 0.00002 0.00000 -0.00006 -0.00006 2.00906 A14 2.07930 -0.00004 -0.00002 -0.00012 -0.00014 2.07915 A15 2.19434 0.00003 0.00003 0.00019 0.00022 2.19457 A16 2.02699 -0.00003 0.00004 -0.00002 0.00002 2.02701 A17 2.18503 0.00008 0.00000 0.00023 0.00023 2.18526 A18 2.07048 -0.00004 -0.00004 -0.00021 -0.00025 2.07023 A19 1.93949 0.00000 0.00010 0.00017 0.00028 1.93977 A20 1.98241 0.00002 0.00001 0.00011 0.00011 1.98252 A21 1.79926 0.00000 -0.00014 -0.00015 -0.00029 1.79897 A22 1.97885 -0.00001 -0.00007 -0.00023 -0.00030 1.97856 A23 1.82142 0.00000 -0.00002 -0.00001 -0.00002 1.82140 A24 1.92677 -0.00001 0.00011 0.00010 0.00021 1.92698 A25 2.15911 -0.00003 -0.00001 -0.00004 -0.00005 2.15906 A26 2.15468 -0.00003 -0.00002 -0.00018 -0.00020 2.15449 A27 1.96937 0.00006 0.00003 0.00021 0.00024 1.96961 A28 2.15416 -0.00001 -0.00002 0.00002 -0.00001 2.15416 A29 2.15745 -0.00004 -0.00001 -0.00018 -0.00019 2.15726 A30 1.97157 0.00005 0.00003 0.00017 0.00020 1.97176 A31 1.86128 0.00003 -0.00006 0.00000 -0.00005 1.86123 A32 1.68820 -0.00004 0.00004 -0.00022 -0.00018 1.68802 A33 1.94671 0.00002 0.00003 0.00046 0.00049 1.94720 A34 2.04278 0.00002 -0.00004 0.00021 0.00017 2.04296 D1 -0.10062 -0.00002 -0.00036 -0.00181 -0.00217 -0.10279 D2 3.03651 -0.00003 -0.00060 -0.00267 -0.00327 3.03324 D3 3.03038 -0.00003 -0.00044 -0.00220 -0.00264 3.02774 D4 -0.11567 -0.00003 -0.00068 -0.00306 -0.00374 -0.11941 D5 -0.79497 0.00000 0.00035 0.00115 0.00150 -0.79347 D6 -3.05100 0.00000 0.00036 0.00122 0.00157 -3.04942 D7 1.14711 0.00000 0.00031 0.00114 0.00144 1.14855 D8 2.35693 0.00000 0.00043 0.00153 0.00196 2.35889 D9 0.10090 0.00000 0.00043 0.00160 0.00203 0.10293 D10 -1.98418 0.00001 0.00038 0.00152 0.00190 -1.98228 D11 3.13566 -0.00001 -0.00009 -0.00030 -0.00038 3.13528 D12 0.00127 0.00001 0.00002 0.00011 0.00013 0.00139 D13 -0.01752 -0.00002 -0.00017 -0.00073 -0.00090 -0.01842 D14 3.13127 0.00001 -0.00007 -0.00032 -0.00039 3.13088 D15 0.94120 0.00003 0.00018 0.00148 0.00166 0.94287 D16 -3.07677 0.00004 0.00016 0.00124 0.00140 -3.07537 D17 -1.09977 0.00000 0.00024 0.00128 0.00153 -1.09824 D18 -2.19610 0.00003 0.00041 0.00231 0.00272 -2.19337 D19 0.06911 0.00005 0.00039 0.00207 0.00246 0.07157 D20 2.04611 0.00001 0.00047 0.00211 0.00259 2.04870 D21 3.13783 0.00003 0.00005 0.00068 0.00073 3.13856 D22 -0.00219 -0.00002 0.00027 0.00051 0.00078 -0.00141 D23 -0.00866 0.00002 -0.00021 -0.00027 -0.00048 -0.00914 D24 3.13451 -0.00002 0.00000 -0.00043 -0.00043 3.13408 D25 -0.91265 0.00001 0.00006 -0.00034 -0.00027 -0.91292 D26 2.25849 0.00001 -0.00016 -0.00076 -0.00092 2.25756 D27 3.10995 -0.00001 0.00009 -0.00005 0.00004 3.10999 D28 -0.00210 -0.00001 -0.00013 -0.00048 -0.00061 -0.00271 D29 1.09601 0.00001 0.00003 -0.00010 -0.00007 1.09593 D30 -2.01605 0.00001 -0.00020 -0.00053 -0.00072 -2.01677 D31 1.10716 -0.00001 -0.00002 0.00027 0.00025 1.10741 D32 -0.92818 0.00001 0.00002 0.00058 0.00060 -0.92758 D33 -3.06874 0.00000 0.00000 0.00040 0.00040 -3.06834 D34 -0.00057 0.00001 -0.00006 -0.00015 -0.00021 -0.00078 D35 -3.10158 0.00001 -0.00002 -0.00005 -0.00007 -3.10165 D36 3.10924 0.00001 0.00018 0.00030 0.00048 3.10972 D37 0.00823 0.00001 0.00022 0.00040 0.00062 0.00885 D38 0.88530 0.00001 -0.00012 -0.00004 -0.00015 0.88515 D39 -3.13997 0.00002 -0.00008 0.00007 -0.00001 -3.13998 D40 -1.04257 0.00000 0.00001 0.00006 0.00007 -1.04250 D41 -2.29407 0.00001 -0.00015 -0.00013 -0.00028 -2.29435 D42 -0.03616 0.00002 -0.00011 -0.00002 -0.00013 -0.03629 D43 2.06124 0.00000 -0.00002 -0.00003 -0.00005 2.06119 D44 -3.02800 0.00001 -0.00008 -0.00017 -0.00025 -3.02825 D45 -1.02256 0.00001 -0.00005 0.00024 0.00020 -1.02236 D46 -0.99996 0.00001 -0.00003 -0.00004 -0.00007 -1.00003 D47 1.00548 0.00001 0.00000 0.00037 0.00038 1.00586 D48 1.13204 -0.00001 -0.00007 -0.00026 -0.00033 1.13172 D49 3.13748 -0.00001 -0.00003 0.00015 0.00012 3.13761 D50 -0.06445 -0.00003 -0.00002 -0.00066 -0.00068 -0.06514 D51 1.87097 -0.00001 -0.00006 -0.00063 -0.00069 1.87028 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.007198 0.001800 NO RMS Displacement 0.001768 0.001200 NO Predicted change in Energy=-4.856367D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282586 0.114350 -0.076919 2 6 0 -0.797560 0.128670 -0.106635 3 6 0 -0.248368 1.469439 -0.598665 4 6 0 -0.843282 2.567722 0.246035 5 6 0 -2.183055 2.551957 0.340454 6 6 0 -2.882086 1.458812 -0.399561 7 6 0 -3.030383 -0.959920 0.190007 8 6 0 -0.003702 -0.880803 0.250251 9 1 0 0.854467 1.503740 -0.700214 10 1 0 -0.188055 3.300647 0.692842 11 1 0 -2.780510 3.282051 0.874139 12 1 0 -3.981058 1.490127 -0.291949 13 1 0 -4.109911 -0.948077 0.212183 14 1 0 1.075959 -0.831952 0.211644 15 16 0 -2.391324 1.723450 -2.195275 16 8 0 -2.799527 3.077163 -2.544008 17 8 0 -0.713759 1.618772 -1.960075 18 1 0 -2.616657 -1.932985 0.413728 19 1 0 -0.370686 -1.833668 0.606866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485392 0.000000 3 C 2.499306 1.530153 0.000000 4 C 2.862679 2.464841 1.507868 0.000000 5 C 2.475082 2.826977 2.407655 1.343189 0.000000 6 C 1.507009 2.490046 2.641254 2.408983 1.493731 7 C 1.335854 2.501704 3.776692 4.151002 3.615782 8 C 2.508124 1.332898 2.510809 3.549259 4.067131 9 H 3.487120 2.229876 1.108032 2.215807 3.377616 10 H 3.889997 3.327476 2.241640 1.079878 2.159801 11 H 3.344663 3.851988 3.444772 2.158155 1.083887 12 H 2.196317 3.467357 3.745328 3.360993 2.181795 13 H 2.133412 3.497527 4.627459 4.799256 3.997432 14 H 3.501226 2.129359 2.776120 3.904158 4.699851 15 S 2.662416 3.073405 2.684389 3.011515 2.675765 16 O 3.889990 4.317669 3.588530 3.445398 2.995997 17 O 2.875897 2.379636 1.446487 2.405037 2.884804 18 H 2.131646 2.798269 4.267344 4.840386 4.506449 19 H 2.813841 2.131216 3.518351 4.441372 4.752827 6 7 8 9 10 6 C 0.000000 7 C 2.493963 0.000000 8 C 3.765787 3.028315 0.000000 9 H 3.748899 4.685529 2.706637 0.000000 10 H 3.441439 5.146271 4.208847 2.501266 0.000000 11 H 2.226394 4.304044 5.042743 4.342124 2.598853 12 H 1.104672 2.671853 4.662044 4.852749 4.316789 13 H 2.770361 1.079820 4.106937 5.611499 5.802038 14 H 4.613815 4.108393 1.081454 2.517141 4.348293 15 S 1.880284 3.646703 4.296914 3.580313 3.960197 16 O 2.687848 4.881207 5.593749 4.384850 4.164965 17 O 2.676271 4.079124 3.411393 2.014898 3.184813 18 H 3.498024 1.080775 2.821586 5.010055 5.776410 19 H 4.261508 2.830406 1.081575 3.787843 5.138282 11 12 13 14 15 11 H 0.000000 12 H 2.451952 0.000000 13 H 4.483245 2.493109 0.000000 14 H 5.677699 5.587404 5.187170 0.000000 15 S 3.464391 2.490852 3.985781 4.934104 0.000000 16 O 3.424335 2.997744 5.051362 6.155826 1.456291 17 O 3.882103 3.670754 4.779254 3.731689 1.697203 18 H 5.237883 3.751968 1.800130 3.858565 4.497464 19 H 5.661208 4.989016 3.862881 1.803446 4.958635 16 17 18 19 16 O 0.000000 17 O 2.611189 0.000000 18 H 5.820930 4.676637 0.000000 19 H 6.320091 4.315812 2.256447 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071704 -0.939678 -0.168097 2 6 0 -1.525436 0.429959 0.184905 3 6 0 -0.400705 1.458235 0.047084 4 6 0 0.172705 1.354758 -1.343658 5 6 0 0.542675 0.118726 -1.717159 6 6 0 0.334830 -0.963357 -0.708632 7 6 0 -1.803141 -2.047754 -0.020871 8 6 0 -2.755934 0.764824 0.572665 9 1 0 -0.675725 2.483824 0.363731 10 1 0 0.278774 2.251092 -1.936508 11 1 0 1.004603 -0.135938 -2.664038 12 1 0 0.655768 -1.959426 -1.062391 13 1 0 -1.456492 -3.034609 -0.289127 14 1 0 -3.046871 1.775576 0.824220 15 16 0 1.367351 -0.428276 0.768884 16 8 0 2.733385 -0.272850 0.288697 17 8 0 0.613920 1.074264 1.003863 18 1 0 -2.809209 -2.049253 0.373969 19 1 0 -3.566635 0.055545 0.670088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6639919 0.9799763 0.8641993 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 351.2173930718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000728 -0.000050 -0.000277 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) = -0.340870268423E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9990 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 0.000013443 0.000082223 0.000003915 2 6 -0.000047721 0.000053410 -0.000037878 3 6 0.000029285 -0.000008610 0.000121458 4 6 -0.000052094 -0.000085038 -0.000001789 5 6 0.000069257 0.000128075 0.000052312 6 6 0.000005192 -0.000230145 0.000179905 7 6 -0.000035492 -0.000033231 -0.000026483 8 6 0.000029230 -0.000015876 -0.000016055 9 1 -0.000013418 0.000001953 -0.000064447 10 1 0.000023803 0.000012766 -0.000006625 11 1 -0.000013234 -0.000047220 -0.000012925 12 1 -0.000007194 0.000022668 -0.000034573 13 1 0.000009596 0.000028736 -0.000006604 14 1 -0.000009726 0.000030656 0.000013451 15 16 0.000008926 0.000036846 -0.000148847 16 8 0.000021385 0.000003559 -0.000001496 17 8 -0.000026007 -0.000016707 -0.000034662 18 1 0.000022215 0.000016375 -0.000001393 19 1 -0.000027442 0.000019560 0.000022735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230145 RMS 0.000058210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141023 RMS 0.000027328 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 DE= -7.86D-07 DEPred=-4.86D-07 R= 1.62D+00 Trust test= 1.62D+00 RLast= 9.54D-03 DXMaxT set to 2.22D+00 ITU= 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00271 0.01328 0.01364 0.01435 0.01622 Eigenvalues --- 0.02032 0.02108 0.02237 0.02694 0.03427 Eigenvalues --- 0.04414 0.04563 0.05007 0.06013 0.06552 Eigenvalues --- 0.07012 0.07941 0.11060 0.11327 0.12856 Eigenvalues --- 0.13666 0.14115 0.15993 0.16002 0.16025 Eigenvalues --- 0.16080 0.16519 0.18813 0.20448 0.21220 Eigenvalues --- 0.24994 0.27385 0.29185 0.33422 0.33594 Eigenvalues --- 0.33814 0.34192 0.34523 0.36470 0.37008 Eigenvalues --- 0.37224 0.37234 0.37686 0.39430 0.42023 Eigenvalues --- 0.43754 0.45561 0.48023 0.60699 0.74579 Eigenvalues --- 0.83025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.12716127D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.16517 -1.03451 -0.08290 -0.15246 0.10470 Iteration 1 RMS(Cart)= 0.00345775 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80698 -0.00004 -0.00010 -0.00004 -0.00014 2.80684 R2 2.84783 -0.00012 -0.00009 -0.00013 -0.00022 2.84761 R3 2.52440 -0.00001 -0.00034 0.00018 -0.00016 2.52424 R4 2.89157 -0.00006 -0.00006 -0.00008 -0.00014 2.89143 R5 2.51881 -0.00003 0.00022 -0.00017 0.00005 2.51886 R6 2.84946 -0.00003 0.00005 -0.00007 -0.00002 2.84944 R7 2.09388 -0.00001 -0.00020 0.00001 -0.00019 2.09369 R8 2.73346 0.00004 -0.00035 0.00042 0.00006 2.73353 R9 2.53826 -0.00003 0.00004 -0.00013 -0.00009 2.53817 R10 2.04067 0.00002 -0.00002 0.00004 0.00001 2.04069 R11 2.82274 0.00006 0.00002 0.00010 0.00012 2.82286 R12 2.04825 -0.00003 -0.00001 -0.00007 -0.00007 2.04818 R13 2.08753 0.00000 0.00000 -0.00001 -0.00001 2.08752 R14 3.55322 0.00014 0.00002 0.00044 0.00047 3.55369 R15 2.04056 -0.00001 -0.00006 -0.00001 -0.00006 2.04050 R16 2.04237 -0.00001 0.00009 -0.00003 0.00006 2.04242 R17 2.04365 -0.00001 -0.00003 -0.00003 -0.00006 2.04360 R18 2.04388 0.00000 0.00008 -0.00003 0.00005 2.04393 R19 2.75199 0.00000 0.00010 -0.00020 -0.00010 2.75189 R20 3.20725 -0.00002 0.00017 -0.00024 -0.00007 3.20718 A1 1.96581 0.00000 -0.00009 -0.00003 -0.00012 1.96569 A2 2.17901 0.00002 0.00017 0.00010 0.00027 2.17928 A3 2.13831 -0.00002 -0.00009 -0.00007 -0.00016 2.13815 A4 1.95380 0.00003 0.00002 -0.00003 -0.00002 1.95378 A5 2.19295 -0.00001 -0.00006 0.00007 0.00001 2.19295 A6 2.13643 -0.00002 0.00004 -0.00005 0.00000 2.13643 A7 1.89281 -0.00003 -0.00060 -0.00020 -0.00080 1.89201 A8 1.99745 0.00003 0.00007 0.00021 0.00028 1.99773 A9 1.85212 0.00000 0.00031 0.00001 0.00031 1.85243 A10 2.00588 0.00001 0.00018 0.00022 0.00040 2.00627 A11 1.90193 0.00003 0.00021 0.00007 0.00028 1.90221 A12 1.80367 -0.00003 -0.00008 -0.00033 -0.00041 1.80326 A13 2.00906 0.00002 -0.00005 0.00002 -0.00003 2.00903 A14 2.07915 -0.00002 -0.00020 -0.00002 -0.00022 2.07894 A15 2.19457 0.00001 0.00027 -0.00001 0.00027 2.19483 A16 2.02701 -0.00002 0.00004 0.00001 0.00005 2.02706 A17 2.18526 0.00005 0.00029 0.00009 0.00037 2.18563 A18 2.07023 -0.00003 -0.00033 -0.00010 -0.00043 2.06979 A19 1.93977 -0.00001 0.00037 0.00034 0.00071 1.94048 A20 1.98252 0.00002 0.00014 0.00017 0.00032 1.98284 A21 1.79897 0.00001 -0.00042 -0.00022 -0.00064 1.79833 A22 1.97856 0.00000 -0.00036 0.00004 -0.00031 1.97824 A23 1.82140 0.00000 -0.00005 -0.00019 -0.00024 1.82116 A24 1.92698 -0.00002 0.00030 -0.00022 0.00007 1.92705 A25 2.15906 -0.00002 -0.00009 -0.00009 -0.00018 2.15888 A26 2.15449 -0.00002 -0.00023 -0.00003 -0.00025 2.15424 A27 1.96961 0.00004 0.00032 0.00011 0.00043 1.97004 A28 2.15416 -0.00001 -0.00003 -0.00008 -0.00010 2.15405 A29 2.15726 -0.00002 -0.00022 -0.00007 -0.00028 2.15698 A30 1.97176 0.00004 0.00024 0.00014 0.00039 1.97215 A31 1.86123 0.00003 -0.00005 -0.00005 -0.00010 1.86113 A32 1.68802 -0.00003 -0.00020 -0.00015 -0.00035 1.68767 A33 1.94720 -0.00001 0.00060 -0.00003 0.00057 1.94777 A34 2.04296 0.00001 0.00019 0.00014 0.00033 2.04329 D1 -0.10279 -0.00001 -0.00269 -0.00160 -0.00429 -0.10708 D2 3.03324 -0.00002 -0.00407 -0.00208 -0.00614 3.02710 D3 3.02774 -0.00002 -0.00330 -0.00195 -0.00525 3.02249 D4 -0.11941 -0.00002 -0.00468 -0.00242 -0.00710 -0.12651 D5 -0.79347 0.00000 0.00194 0.00131 0.00325 -0.79022 D6 -3.04942 0.00000 0.00198 0.00080 0.00278 -3.04664 D7 1.14855 0.00001 0.00182 0.00112 0.00293 1.15148 D8 2.35889 0.00001 0.00253 0.00164 0.00417 2.36306 D9 0.10293 0.00000 0.00258 0.00113 0.00371 0.10664 D10 -1.98228 0.00001 0.00241 0.00145 0.00386 -1.97842 D11 3.13528 0.00000 -0.00058 0.00066 0.00008 3.13536 D12 0.00139 0.00000 0.00018 0.00032 0.00050 0.00190 D13 -0.01842 0.00000 -0.00125 0.00028 -0.00097 -0.01939 D14 3.13088 0.00000 -0.00049 -0.00006 -0.00054 3.13034 D15 0.94287 0.00002 0.00197 0.00105 0.00302 0.94589 D16 -3.07537 0.00003 0.00175 0.00134 0.00309 -3.07228 D17 -1.09824 0.00000 0.00187 0.00106 0.00293 -1.09531 D18 -2.19337 0.00002 0.00330 0.00151 0.00480 -2.18857 D19 0.07157 0.00004 0.00307 0.00180 0.00487 0.07645 D20 2.04870 0.00001 0.00320 0.00152 0.00471 2.05341 D21 3.13856 0.00002 0.00112 -0.00044 0.00068 3.13924 D22 -0.00141 -0.00002 0.00094 -0.00037 0.00057 -0.00083 D23 -0.00914 0.00002 -0.00040 -0.00096 -0.00136 -0.01050 D24 3.13408 -0.00003 -0.00057 -0.00089 -0.00147 3.13262 D25 -0.91292 0.00001 -0.00022 0.00000 -0.00021 -0.91314 D26 2.25756 0.00001 -0.00103 0.00015 -0.00088 2.25668 D27 3.10999 -0.00001 0.00007 -0.00029 -0.00022 3.10978 D28 -0.00271 -0.00001 -0.00074 -0.00015 -0.00088 -0.00359 D29 1.09593 0.00000 -0.00007 -0.00005 -0.00013 1.09580 D30 -2.01677 0.00001 -0.00088 0.00009 -0.00079 -2.01756 D31 1.10741 -0.00001 0.00033 0.00052 0.00084 1.10826 D32 -0.92758 0.00001 0.00077 0.00071 0.00148 -0.92610 D33 -3.06834 0.00000 0.00050 0.00061 0.00111 -3.06723 D34 -0.00078 0.00001 -0.00030 -0.00021 -0.00051 -0.00129 D35 -3.10165 0.00001 -0.00007 -0.00016 -0.00023 -3.10188 D36 3.10972 0.00000 0.00056 -0.00036 0.00020 3.10992 D37 0.00885 0.00000 0.00079 -0.00032 0.00048 0.00933 D38 0.88515 0.00001 -0.00025 -0.00028 -0.00053 0.88462 D39 -3.13998 0.00002 -0.00003 0.00030 0.00027 -3.13971 D40 -1.04250 0.00000 0.00010 -0.00007 0.00003 -1.04247 D41 -2.29435 0.00001 -0.00045 -0.00032 -0.00077 -2.29512 D42 -0.03629 0.00002 -0.00023 0.00026 0.00003 -0.03626 D43 2.06119 0.00000 -0.00010 -0.00011 -0.00021 2.06098 D44 -3.02825 0.00002 -0.00031 0.00043 0.00012 -3.02813 D45 -1.02236 0.00001 0.00025 0.00033 0.00058 -1.02179 D46 -1.00003 0.00002 -0.00009 0.00064 0.00056 -0.99948 D47 1.00586 0.00001 0.00047 0.00054 0.00101 1.00687 D48 1.13172 0.00001 -0.00038 0.00046 0.00008 1.13180 D49 3.13761 -0.00001 0.00018 0.00036 0.00054 3.13814 D50 -0.06514 -0.00002 -0.00086 -0.00085 -0.00171 -0.06685 D51 1.87028 -0.00001 -0.00085 -0.00098 -0.00183 1.86845 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.014623 0.001800 NO RMS Displacement 0.003458 0.001200 NO Predicted change in Energy=-6.830102D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282578 0.113940 -0.077647 2 6 0 -0.797614 0.128730 -0.106425 3 6 0 -0.248628 1.468605 -0.600886 4 6 0 -0.841806 2.567267 0.244524 5 6 0 -2.181365 2.551774 0.341304 6 6 0 -2.882035 1.458908 -0.397700 7 6 0 -3.030514 -0.961087 0.185388 8 6 0 -0.003574 -0.879026 0.254980 9 1 0 0.853899 1.502409 -0.704829 10 1 0 -0.185386 3.299731 0.690352 11 1 0 -2.778050 3.281805 0.875861 12 1 0 -3.980789 1.490923 -0.288126 13 1 0 -4.110022 -0.949128 0.206774 14 1 0 1.076067 -0.829574 0.217435 15 16 0 -2.394077 1.724128 -2.194349 16 8 0 -2.801866 3.078306 -2.541540 17 8 0 -0.716347 1.617187 -1.961615 18 1 0 -2.616675 -1.934676 0.406742 19 1 0 -0.370720 -1.830724 0.614605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485317 0.000000 3 C 2.499170 1.530079 0.000000 4 C 2.863291 2.464058 1.507858 0.000000 5 C 2.475641 2.826017 2.407581 1.343140 0.000000 6 C 1.506892 2.489785 2.641251 2.409034 1.493794 7 C 1.335769 2.501740 3.776310 4.152496 3.617396 8 C 2.508083 1.332923 2.510762 3.546783 4.064555 9 H 3.486932 2.229928 1.107932 2.215990 3.377631 10 H 3.890669 3.326398 2.241498 1.079885 2.159909 11 H 3.345151 3.850830 3.444771 2.158284 1.083849 12 H 2.196430 3.467159 3.745309 3.360870 2.181631 13 H 2.133204 3.497417 4.626890 4.800801 3.999266 14 H 3.501113 2.129298 2.775985 3.900961 4.696778 15 S 2.661873 3.074641 2.684654 3.011401 2.675777 16 O 3.889460 4.318196 3.588356 3.444583 2.995505 17 O 2.874399 2.379882 1.446521 2.405295 2.884991 18 H 2.131450 2.798208 4.266765 4.841897 4.507994 19 H 2.813562 2.131099 3.518223 4.438604 4.749675 6 7 8 9 10 6 C 0.000000 7 C 2.493675 0.000000 8 C 3.765297 3.028852 0.000000 9 H 3.748790 4.685079 2.706977 0.000000 10 H 3.441569 5.148234 4.205308 2.501402 0.000000 11 H 2.226145 4.306114 5.039416 4.342336 2.599353 12 H 1.104669 2.672001 4.661530 4.852627 4.316745 13 H 2.769834 1.079786 4.107330 5.610844 5.804259 14 H 4.613254 4.108811 1.081425 2.517553 4.343509 15 S 1.880530 3.643979 4.300015 3.580109 3.960093 16 O 2.687922 4.879048 5.595662 4.384242 4.164147 17 O 2.676021 4.075842 3.413564 2.014537 3.185248 18 H 3.497708 1.080804 2.822362 5.009394 5.778462 19 H 4.260650 2.831077 1.081599 3.788189 5.134360 11 12 13 14 15 11 H 0.000000 12 H 2.451266 0.000000 13 H 4.485824 2.493086 0.000000 14 H 5.673726 5.586778 5.187478 0.000000 15 S 3.464099 2.491130 3.981980 4.937610 0.000000 16 O 3.423538 2.997919 5.048240 6.158071 1.456239 17 O 3.882376 3.670571 4.775450 3.734655 1.697168 18 H 5.240018 3.752117 1.800383 3.859201 4.494672 19 H 5.656981 4.988072 3.863408 1.803674 4.961972 16 17 18 19 16 O 0.000000 17 O 2.611623 0.000000 18 H 5.818647 4.672911 0.000000 19 H 6.322207 4.317923 2.257947 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070633 -0.940055 -0.169556 2 6 0 -1.526190 0.428300 0.185745 3 6 0 -0.401930 1.457670 0.053153 4 6 0 0.171217 1.360102 -1.338112 5 6 0 0.541564 0.125781 -1.716687 6 6 0 0.334988 -0.960447 -0.712268 7 6 0 -1.799186 -2.049836 -0.021654 8 6 0 -2.758382 0.761645 0.569497 9 1 0 -0.677192 2.481629 0.374486 10 1 0 0.276142 2.258939 -1.927377 11 1 0 1.003204 -0.125276 -2.664626 12 1 0 0.656563 -1.954746 -1.070391 13 1 0 -1.450799 -3.035554 -0.291701 14 1 0 -3.050681 1.771654 0.822328 15 16 0 1.368453 -0.430197 0.766643 16 8 0 2.733773 -0.271372 0.285696 17 8 0 0.612760 1.070081 1.008455 18 1 0 -2.804470 -2.053646 0.375241 19 1 0 -3.568968 0.051520 0.661847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6646285 0.9801361 0.8639963 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 351.2246969219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001438 -0.000069 -0.000478 Ang= -0.17 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) = -0.340878284616E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9990 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 0.000030988 0.000182708 -0.000020654 2 6 0.000035504 -0.000020800 0.000025892 3 6 -0.000028507 -0.000005304 0.000051714 4 6 0.000022110 -0.000064730 0.000019762 5 6 -0.000005973 0.000073088 0.000014056 6 6 -0.000006022 -0.000113989 0.000102567 7 6 -0.000039029 -0.000132328 0.000045567 8 6 -0.000026472 -0.000005498 -0.000044501 9 1 0.000034986 0.000003224 -0.000032578 10 1 0.000001969 0.000031478 -0.000011172 11 1 0.000007387 -0.000018790 0.000009828 12 1 -0.000002319 -0.000004039 -0.000039664 13 1 -0.000008616 -0.000004212 -0.000008099 14 1 -0.000002502 0.000009879 0.000017174 15 16 0.000026643 -0.000008702 -0.000078419 16 8 0.000028139 0.000032626 -0.000014196 17 8 -0.000059795 0.000016693 -0.000039333 18 1 -0.000009718 0.000010336 -0.000010672 19 1 0.000001227 0.000018359 0.000012725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182708 RMS 0.000045872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138965 RMS 0.000022596 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 DE= -8.02D-07 DEPred=-6.83D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.82D-02 DXMaxT set to 2.22D+00 ITU= 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00245 0.01328 0.01351 0.01406 0.01632 Eigenvalues --- 0.02035 0.02088 0.02246 0.02704 0.03410 Eigenvalues --- 0.04411 0.04600 0.04870 0.05729 0.06430 Eigenvalues --- 0.06998 0.07934 0.11056 0.11336 0.12924 Eigenvalues --- 0.13673 0.14436 0.15948 0.15999 0.16069 Eigenvalues --- 0.16094 0.16535 0.18797 0.19328 0.21016 Eigenvalues --- 0.25096 0.26535 0.29682 0.32968 0.33565 Eigenvalues --- 0.33775 0.34122 0.34732 0.36119 0.37018 Eigenvalues --- 0.37221 0.37238 0.37739 0.39092 0.42059 Eigenvalues --- 0.43620 0.44985 0.48092 0.61570 0.74332 Eigenvalues --- 0.82068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-9.77623433D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.51089 -0.88825 0.13155 0.15080 0.09500 Iteration 1 RMS(Cart)= 0.00111293 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80684 0.00001 -0.00006 0.00005 -0.00001 2.80683 R2 2.84761 -0.00005 -0.00018 -0.00005 -0.00023 2.84738 R3 2.52424 0.00014 0.00008 0.00011 0.00019 2.52443 R4 2.89143 0.00000 -0.00008 -0.00001 -0.00010 2.89133 R5 2.51886 -0.00004 0.00003 -0.00004 -0.00001 2.51885 R6 2.84944 -0.00001 -0.00005 0.00000 -0.00005 2.84939 R7 2.09369 0.00004 -0.00001 0.00009 0.00008 2.09377 R8 2.73353 0.00004 0.00012 0.00002 0.00014 2.73366 R9 2.53817 0.00001 -0.00006 0.00014 0.00008 2.53825 R10 2.04069 0.00002 0.00005 0.00002 0.00007 2.04076 R11 2.82286 0.00005 0.00012 -0.00003 0.00009 2.82295 R12 2.04818 -0.00001 -0.00007 0.00002 -0.00006 2.04812 R13 2.08752 0.00000 0.00000 -0.00003 -0.00003 2.08749 R14 3.55369 0.00010 0.00045 0.00006 0.00052 3.55420 R15 2.04050 0.00001 -0.00001 0.00001 0.00000 2.04050 R16 2.04242 -0.00002 -0.00001 -0.00005 -0.00006 2.04237 R17 2.04360 0.00000 -0.00001 0.00000 -0.00002 2.04358 R18 2.04393 -0.00001 0.00000 -0.00003 -0.00003 2.04390 R19 2.75189 0.00003 -0.00009 0.00015 0.00006 2.75195 R20 3.20718 -0.00004 -0.00014 -0.00015 -0.00029 3.20689 A1 1.96569 0.00001 -0.00004 0.00008 0.00005 1.96574 A2 2.17928 -0.00003 0.00010 -0.00018 -0.00008 2.17920 A3 2.13815 0.00003 -0.00006 0.00009 0.00003 2.13818 A4 1.95378 0.00000 0.00002 -0.00008 -0.00006 1.95372 A5 2.19295 -0.00001 0.00003 0.00000 0.00003 2.19299 A6 2.13643 0.00001 -0.00005 0.00007 0.00002 2.13645 A7 1.89201 -0.00001 -0.00018 -0.00013 -0.00031 1.89170 A8 1.99773 0.00001 0.00018 0.00003 0.00021 1.99794 A9 1.85243 0.00000 0.00000 0.00009 0.00009 1.85253 A10 2.00627 0.00000 0.00017 0.00006 0.00023 2.00650 A11 1.90221 0.00001 0.00015 -0.00002 0.00013 1.90234 A12 1.80326 -0.00001 -0.00033 -0.00002 -0.00035 1.80291 A13 2.00903 0.00000 0.00005 -0.00001 0.00004 2.00906 A14 2.07894 0.00001 -0.00009 0.00008 -0.00001 2.07893 A15 2.19483 -0.00001 0.00004 -0.00007 -0.00003 2.19480 A16 2.02706 -0.00001 -0.00008 0.00001 -0.00006 2.02699 A17 2.18563 0.00001 0.00022 -0.00008 0.00014 2.18577 A18 2.06979 0.00001 -0.00014 0.00007 -0.00007 2.06972 A19 1.94048 -0.00001 0.00009 0.00004 0.00013 1.94061 A20 1.98284 0.00001 0.00020 -0.00001 0.00018 1.98302 A21 1.79833 0.00001 0.00005 -0.00004 0.00001 1.79834 A22 1.97824 0.00001 0.00003 0.00014 0.00017 1.97842 A23 1.82116 -0.00001 -0.00010 -0.00011 -0.00022 1.82095 A24 1.92705 -0.00002 -0.00030 -0.00004 -0.00034 1.92671 A25 2.15888 0.00000 -0.00010 0.00003 -0.00007 2.15881 A26 2.15424 0.00000 -0.00006 0.00006 -0.00001 2.15423 A27 1.97004 0.00000 0.00017 -0.00008 0.00008 1.97012 A28 2.15405 0.00000 -0.00006 0.00001 -0.00005 2.15400 A29 2.15698 0.00000 -0.00010 0.00006 -0.00005 2.15693 A30 1.97215 0.00000 0.00016 -0.00007 0.00009 1.97225 A31 1.86113 0.00003 0.00004 0.00005 0.00010 1.86122 A32 1.68767 -0.00001 -0.00014 -0.00002 -0.00016 1.68751 A33 1.94777 -0.00002 -0.00003 -0.00005 -0.00008 1.94769 A34 2.04329 0.00002 0.00010 0.00011 0.00020 2.04349 D1 -0.10708 0.00000 -0.00071 -0.00061 -0.00133 -0.10841 D2 3.02710 0.00000 -0.00103 -0.00062 -0.00165 3.02544 D3 3.02249 -0.00001 -0.00082 -0.00088 -0.00170 3.02079 D4 -0.12651 -0.00001 -0.00114 -0.00089 -0.00203 -0.12854 D5 -0.79022 0.00000 0.00046 0.00046 0.00091 -0.78931 D6 -3.04664 -0.00002 0.00016 0.00024 0.00041 -3.04624 D7 1.15148 -0.00001 0.00040 0.00032 0.00072 1.15220 D8 2.36306 0.00000 0.00056 0.00071 0.00128 2.36434 D9 0.10664 -0.00001 0.00027 0.00050 0.00077 0.10741 D10 -1.97842 0.00000 0.00050 0.00058 0.00108 -1.97734 D11 3.13536 0.00001 0.00020 -0.00004 0.00016 3.13552 D12 0.00190 0.00000 0.00016 -0.00019 -0.00003 0.00186 D13 -0.01939 0.00000 0.00008 -0.00032 -0.00025 -0.01964 D14 3.13034 -0.00001 0.00004 -0.00048 -0.00044 3.12990 D15 0.94589 0.00002 0.00053 0.00046 0.00098 0.94687 D16 -3.07228 0.00002 0.00075 0.00045 0.00119 -3.07109 D17 -1.09531 0.00001 0.00044 0.00049 0.00094 -1.09438 D18 -2.18857 0.00001 0.00083 0.00046 0.00130 -2.18727 D19 0.07645 0.00001 0.00105 0.00045 0.00151 0.07795 D20 2.05341 0.00000 0.00075 0.00050 0.00125 2.05466 D21 3.13924 0.00001 0.00028 0.00028 0.00056 3.13980 D22 -0.00083 -0.00002 -0.00043 0.00036 -0.00007 -0.00090 D23 -0.01050 0.00002 -0.00007 0.00027 0.00020 -0.01029 D24 3.13262 -0.00001 -0.00078 0.00035 -0.00043 3.13219 D25 -0.91314 -0.00001 0.00001 -0.00009 -0.00008 -0.91322 D26 2.25668 0.00001 0.00011 0.00011 0.00022 2.25690 D27 3.10978 -0.00001 -0.00022 -0.00006 -0.00028 3.10949 D28 -0.00359 0.00000 -0.00012 0.00014 0.00002 -0.00357 D29 1.09580 0.00000 -0.00001 -0.00006 -0.00007 1.09573 D30 -2.01756 0.00001 0.00009 0.00014 0.00023 -2.01733 D31 1.10826 -0.00001 0.00044 0.00016 0.00060 1.10885 D32 -0.92610 0.00000 0.00058 0.00027 0.00085 -0.92526 D33 -3.06723 0.00000 0.00049 0.00023 0.00071 -3.06652 D34 -0.00129 0.00000 -0.00017 -0.00006 -0.00023 -0.00152 D35 -3.10188 0.00000 -0.00018 -0.00015 -0.00034 -3.10222 D36 3.10992 -0.00001 -0.00028 -0.00027 -0.00056 3.10936 D37 0.00933 -0.00001 -0.00030 -0.00036 -0.00066 0.00866 D38 0.88462 0.00001 0.00004 -0.00010 -0.00006 0.88456 D39 -3.13971 0.00002 0.00042 0.00003 0.00045 -3.13926 D40 -1.04247 0.00000 0.00000 -0.00001 -0.00001 -1.04248 D41 -2.29512 0.00001 0.00007 -0.00002 0.00005 -2.29507 D42 -0.03626 0.00002 0.00044 0.00011 0.00056 -0.03571 D43 2.06098 0.00000 0.00002 0.00007 0.00009 2.06108 D44 -3.02813 0.00003 0.00043 0.00028 0.00071 -3.02742 D45 -1.02179 0.00001 0.00036 0.00023 0.00059 -1.02120 D46 -0.99948 0.00002 0.00051 0.00026 0.00077 -0.99870 D47 1.00687 0.00000 0.00044 0.00021 0.00065 1.00752 D48 1.13180 0.00002 0.00033 0.00034 0.00067 1.13246 D49 3.13814 0.00000 0.00025 0.00029 0.00054 3.13868 D50 -0.06685 -0.00001 -0.00068 -0.00032 -0.00100 -0.06785 D51 1.86845 0.00001 -0.00070 -0.00029 -0.00099 1.86746 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.004555 0.001800 NO RMS Displacement 0.001113 0.001200 YES Predicted change in Energy=-1.328987D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282622 0.113876 -0.077737 2 6 0 -0.797658 0.128750 -0.106246 3 6 0 -0.248776 1.468278 -0.601603 4 6 0 -0.841387 2.567051 0.244014 5 6 0 -2.180928 2.551664 0.341642 6 6 0 -2.882099 1.458866 -0.397085 7 6 0 -3.030530 -0.961570 0.184179 8 6 0 -0.003576 -0.878524 0.256385 9 1 0 0.853697 1.501987 -0.706599 10 1 0 -0.184660 3.299730 0.689127 11 1 0 -2.777313 3.281546 0.876674 12 1 0 -3.980814 1.491024 -0.287338 13 1 0 -4.110044 -0.949712 0.205253 14 1 0 1.076063 -0.828769 0.219438 15 16 0 -2.394917 1.724629 -2.194152 16 8 0 -2.801863 3.079288 -2.540588 17 8 0 -0.717317 1.616504 -1.962165 18 1 0 -2.616615 -1.935297 0.404635 19 1 0 -0.370723 -1.829825 0.617015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485312 0.000000 3 C 2.499074 1.530028 0.000000 4 C 2.863346 2.463717 1.507831 0.000000 5 C 2.475687 2.825694 2.407623 1.343183 0.000000 6 C 1.506769 2.489716 2.641269 2.409064 1.493843 7 C 1.335870 2.501772 3.776211 4.152962 3.617931 8 C 2.508096 1.332917 2.510727 3.545993 4.063781 9 H 3.486949 2.230062 1.107974 2.216153 3.377807 10 H 3.890911 3.326183 2.241497 1.079923 2.159962 11 H 3.345109 3.850362 3.444813 2.158372 1.083818 12 H 2.196434 3.467141 3.745315 3.360978 2.181779 13 H 2.133254 3.497430 4.626779 4.801379 3.999965 14 H 3.501093 2.129258 2.775920 3.899847 4.695769 15 S 2.662020 3.075291 2.684744 3.011276 2.675823 16 O 3.889591 4.318395 3.587933 3.443815 2.995196 17 O 2.873872 2.379979 1.446593 2.405444 2.885171 18 H 2.131512 2.798196 4.266557 4.842352 4.508504 19 H 2.813540 2.131055 3.518151 4.437698 4.748696 6 7 8 9 10 6 C 0.000000 7 C 2.493674 0.000000 8 C 3.765144 3.028953 0.000000 9 H 3.748843 4.685063 2.707229 0.000000 10 H 3.441630 5.149041 4.204505 2.501623 0.000000 11 H 2.226120 4.306704 5.038309 4.342559 2.599491 12 H 1.104651 2.672187 4.661417 4.852669 4.316907 13 H 2.769821 1.079785 4.107403 5.610795 5.805216 14 H 4.613070 4.108890 1.081416 2.517819 4.342181 15 S 1.880804 3.643642 4.301169 3.579927 3.959732 16 O 2.688273 4.879055 5.596226 4.383436 4.162860 17 O 2.675931 4.074827 3.414170 2.014359 3.185330 18 H 3.497653 1.080773 2.822538 5.009275 5.779347 19 H 4.260386 2.831216 1.081584 3.788420 5.133435 11 12 13 14 15 11 H 0.000000 12 H 2.451390 0.000000 13 H 4.486706 2.493299 0.000000 14 H 5.672314 5.586614 5.187536 0.000000 15 S 3.464129 2.491100 3.981319 4.938923 0.000000 16 O 3.423330 2.998274 5.048151 6.158649 1.456271 17 O 3.882648 3.670314 4.774281 3.735634 1.697013 18 H 5.240620 3.752271 1.800405 3.859349 4.494208 19 H 5.655547 4.987849 3.863504 1.803710 4.963281 16 17 18 19 16 O 0.000000 17 O 2.611445 0.000000 18 H 5.818481 4.671656 0.000000 19 H 6.322996 4.318504 2.258376 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070561 -0.940022 -0.169925 2 6 0 -1.526405 0.428113 0.185838 3 6 0 -0.402012 1.457459 0.054796 4 6 0 0.171034 1.361305 -1.336580 5 6 0 0.541179 0.127313 -1.716573 6 6 0 0.334736 -0.959928 -0.713152 7 6 0 -1.798695 -2.050135 -0.021540 8 6 0 -2.758986 0.761329 0.568433 9 1 0 -0.676907 2.481101 0.377593 10 1 0 0.276341 2.260842 -1.924780 11 1 0 1.002446 -0.122934 -2.664872 12 1 0 0.656469 -1.953891 -1.072011 13 1 0 -1.450065 -3.035707 -0.291799 14 1 0 -3.051529 1.771285 0.821153 15 16 0 1.368928 -0.430867 0.766025 16 8 0 2.733941 -0.270621 0.284586 17 8 0 0.612563 1.068578 1.009804 18 1 0 -2.803644 -2.054296 0.376118 19 1 0 -3.569732 0.051217 0.659292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649420 0.9801007 0.8638969 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 351.2251865232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000340 -0.000033 -0.000062 Ang= -0.04 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) = -0.340880598672E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9990 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 -0.000029951 0.000037867 -0.000007166 2 6 0.000037664 -0.000040955 0.000011825 3 6 -0.000018464 0.000010596 0.000013523 4 6 -0.000011339 -0.000011626 0.000008174 5 6 0.000022551 0.000020690 -0.000008551 6 6 -0.000003025 -0.000023904 0.000035551 7 6 0.000021089 -0.000023502 0.000012134 8 6 -0.000027397 0.000009589 -0.000009017 9 1 0.000015859 -0.000000626 -0.000003037 10 1 -0.000010143 0.000010238 -0.000004144 11 1 0.000011322 -0.000002380 0.000009397 12 1 0.000000726 -0.000005689 -0.000015550 13 1 -0.000004594 -0.000005292 -0.000003758 14 1 0.000001527 -0.000002803 0.000000463 15 16 0.000006897 0.000003305 -0.000023703 16 8 0.000022652 -0.000002539 0.000001407 17 8 -0.000033444 0.000015939 -0.000020409 18 1 -0.000005768 0.000005349 -0.000001715 19 1 0.000003836 0.000005742 0.000004575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040955 RMS 0.000016558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030340 RMS 0.000009120 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.31D-07 DEPred=-1.33D-07 R= 1.74D+00 Trust test= 1.74D+00 RLast= 5.92D-03 DXMaxT set to 2.22D+00 ITU= 0 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 0 ITU= 0 Eigenvalues --- 0.00240 0.01227 0.01329 0.01419 0.01607 Eigenvalues --- 0.01948 0.02032 0.02252 0.02681 0.03456 Eigenvalues --- 0.04408 0.04541 0.04693 0.05367 0.06534 Eigenvalues --- 0.06877 0.07935 0.11068 0.11308 0.12778 Eigenvalues --- 0.13684 0.14626 0.15896 0.16000 0.16076 Eigenvalues --- 0.16180 0.16510 0.18587 0.18883 0.21143 Eigenvalues --- 0.24719 0.26426 0.28680 0.33436 0.33680 Eigenvalues --- 0.33790 0.34273 0.35192 0.35768 0.37042 Eigenvalues --- 0.37218 0.37230 0.37771 0.38994 0.42254 Eigenvalues --- 0.42875 0.44837 0.48804 0.61452 0.72878 Eigenvalues --- 0.80921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.91093971D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30452 -0.22507 -0.29585 0.21370 0.00269 Iteration 1 RMS(Cart)= 0.00036144 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80683 0.00001 0.00000 0.00005 0.00004 2.80688 R2 2.84738 -0.00001 -0.00008 -0.00001 -0.00009 2.84729 R3 2.52443 0.00001 0.00008 -0.00004 0.00004 2.52447 R4 2.89133 0.00002 -0.00004 0.00003 -0.00001 2.89133 R5 2.51885 -0.00002 -0.00005 0.00002 -0.00003 2.51882 R6 2.84939 0.00000 -0.00004 0.00001 -0.00003 2.84936 R7 2.09377 0.00002 0.00004 0.00001 0.00005 2.09382 R8 2.73366 0.00002 0.00014 -0.00006 0.00008 2.73375 R9 2.53825 -0.00003 0.00001 -0.00005 -0.00004 2.53821 R10 2.04076 0.00000 0.00003 -0.00002 0.00001 2.04077 R11 2.82295 0.00002 0.00002 0.00001 0.00003 2.82298 R12 2.04812 0.00000 -0.00002 0.00000 -0.00002 2.04810 R13 2.08749 0.00000 -0.00001 -0.00001 -0.00002 2.08747 R14 3.55420 0.00003 0.00020 0.00003 0.00023 3.55443 R15 2.04050 0.00000 0.00000 0.00001 0.00001 2.04051 R16 2.04237 -0.00001 -0.00003 -0.00001 -0.00004 2.04233 R17 2.04358 0.00000 -0.00001 0.00001 0.00000 2.04358 R18 2.04390 0.00000 -0.00002 0.00000 -0.00002 2.04388 R19 2.75195 -0.00001 0.00000 -0.00001 -0.00001 2.75194 R20 3.20689 -0.00003 -0.00013 -0.00005 -0.00018 3.20671 A1 1.96574 0.00000 0.00002 0.00001 0.00004 1.96577 A2 2.17920 -0.00003 -0.00003 -0.00009 -0.00012 2.17908 A3 2.13818 0.00003 0.00000 0.00008 0.00008 2.13826 A4 1.95372 -0.00001 -0.00002 -0.00005 -0.00006 1.95366 A5 2.19299 -0.00001 0.00003 -0.00001 0.00002 2.19301 A6 2.13645 0.00002 -0.00001 0.00005 0.00004 2.13649 A7 1.89170 0.00000 -0.00004 -0.00001 -0.00006 1.89164 A8 1.99794 0.00000 0.00008 -0.00003 0.00005 1.99799 A9 1.85253 0.00000 -0.00002 0.00004 0.00002 1.85255 A10 2.00650 0.00000 0.00007 -0.00001 0.00006 2.00656 A11 1.90234 0.00000 0.00002 0.00000 0.00002 1.90236 A12 1.80291 0.00000 -0.00012 0.00003 -0.00009 1.80282 A13 2.00906 0.00000 0.00002 0.00000 0.00002 2.00909 A14 2.07893 0.00001 0.00001 0.00005 0.00006 2.07899 A15 2.19480 -0.00001 -0.00004 -0.00005 -0.00009 2.19471 A16 2.02699 0.00000 -0.00002 0.00001 -0.00001 2.02698 A17 2.18577 -0.00001 0.00002 -0.00006 -0.00004 2.18573 A18 2.06972 0.00001 0.00000 0.00005 0.00005 2.06978 A19 1.94061 0.00000 0.00003 0.00000 0.00004 1.94064 A20 1.98302 0.00000 0.00006 -0.00001 0.00005 1.98307 A21 1.79834 0.00001 0.00001 0.00002 0.00004 1.79838 A22 1.97842 0.00001 0.00009 0.00004 0.00014 1.97855 A23 1.82095 -0.00001 -0.00008 -0.00005 -0.00013 1.82082 A24 1.92671 0.00000 -0.00015 -0.00002 -0.00017 1.92654 A25 2.15881 0.00000 -0.00003 0.00002 -0.00001 2.15880 A26 2.15423 0.00000 0.00002 0.00001 0.00003 2.15426 A27 1.97012 -0.00001 0.00001 -0.00003 -0.00002 1.97010 A28 2.15400 0.00000 -0.00002 0.00002 0.00000 2.15400 A29 2.15693 0.00000 0.00000 0.00002 0.00002 2.15696 A30 1.97225 0.00000 0.00002 -0.00004 -0.00002 1.97223 A31 1.86122 0.00001 0.00003 0.00001 0.00004 1.86127 A32 1.68751 0.00000 -0.00004 -0.00001 -0.00005 1.68746 A33 1.94769 -0.00002 -0.00009 -0.00008 -0.00016 1.94753 A34 2.04349 0.00000 0.00005 0.00001 0.00007 2.04356 D1 -0.10841 0.00000 -0.00027 -0.00012 -0.00039 -0.10880 D2 3.02544 0.00000 -0.00028 -0.00023 -0.00051 3.02494 D3 3.02079 0.00000 -0.00036 -0.00011 -0.00047 3.02032 D4 -0.12854 0.00000 -0.00037 -0.00022 -0.00059 -0.12913 D5 -0.78931 0.00000 0.00021 0.00008 0.00028 -0.78903 D6 -3.04624 -0.00001 0.00000 0.00002 0.00002 -3.04622 D7 1.15220 0.00000 0.00014 0.00004 0.00017 1.15237 D8 2.36434 0.00000 0.00029 0.00007 0.00036 2.36470 D9 0.10741 0.00000 0.00008 0.00001 0.00010 0.10751 D10 -1.97734 0.00000 0.00022 0.00003 0.00025 -1.97708 D11 3.13552 0.00000 0.00014 0.00004 0.00018 3.13570 D12 0.00186 0.00000 0.00000 0.00007 0.00007 0.00194 D13 -0.01964 0.00000 0.00004 0.00005 0.00009 -0.01954 D14 3.12990 0.00000 -0.00009 0.00008 -0.00001 3.12988 D15 0.94687 0.00000 0.00018 0.00009 0.00027 0.94714 D16 -3.07109 0.00000 0.00030 0.00003 0.00034 -3.07075 D17 -1.09438 0.00000 0.00018 0.00007 0.00026 -1.09412 D18 -2.18727 0.00000 0.00018 0.00020 0.00038 -2.18690 D19 0.07795 0.00000 0.00031 0.00014 0.00045 0.07840 D20 2.05466 0.00000 0.00019 0.00018 0.00037 2.05503 D21 3.13980 0.00000 0.00007 -0.00013 -0.00006 3.13974 D22 -0.00090 -0.00001 -0.00015 -0.00005 -0.00020 -0.00111 D23 -0.01029 0.00000 0.00007 -0.00025 -0.00019 -0.01048 D24 3.13219 -0.00001 -0.00016 -0.00017 -0.00033 3.13186 D25 -0.91322 0.00000 0.00002 0.00000 0.00001 -0.91321 D26 2.25690 0.00000 0.00020 -0.00003 0.00017 2.25707 D27 3.10949 0.00000 -0.00011 0.00006 -0.00005 3.10944 D28 -0.00357 0.00000 0.00007 0.00004 0.00011 -0.00347 D29 1.09573 0.00000 -0.00002 0.00003 0.00002 1.09575 D30 -2.01733 0.00001 0.00017 0.00001 0.00017 -2.01716 D31 1.10885 0.00000 0.00019 0.00010 0.00030 1.10915 D32 -0.92526 0.00000 0.00025 0.00010 0.00034 -0.92491 D33 -3.06652 0.00000 0.00022 0.00009 0.00031 -3.06621 D34 -0.00152 0.00000 -0.00006 -0.00006 -0.00013 -0.00165 D35 -3.10222 0.00000 -0.00011 -0.00013 -0.00024 -3.10245 D36 3.10936 0.00000 -0.00026 -0.00003 -0.00029 3.10907 D37 0.00866 0.00000 -0.00030 -0.00010 -0.00040 0.00826 D38 0.88456 0.00000 -0.00003 0.00003 0.00001 0.88457 D39 -3.13926 0.00001 0.00016 0.00006 0.00023 -3.13903 D40 -1.04248 0.00000 -0.00002 0.00003 0.00001 -1.04246 D41 -2.29507 0.00000 0.00001 0.00010 0.00011 -2.29496 D42 -0.03571 0.00001 0.00020 0.00013 0.00033 -0.03538 D43 2.06108 0.00000 0.00002 0.00009 0.00011 2.06119 D44 -3.02742 0.00001 0.00028 0.00016 0.00045 -3.02697 D45 -1.02120 0.00000 0.00018 0.00008 0.00027 -1.02093 D46 -0.99870 0.00001 0.00030 0.00016 0.00045 -0.99825 D47 1.00752 0.00000 0.00020 0.00008 0.00027 1.00779 D48 1.13246 0.00001 0.00028 0.00017 0.00045 1.13291 D49 3.13868 0.00000 0.00018 0.00009 0.00027 3.13895 D50 -0.06785 0.00000 -0.00029 -0.00013 -0.00042 -0.06827 D51 1.86746 0.00001 -0.00030 -0.00014 -0.00043 1.86703 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001701 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-3.296891D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4853 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5068 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3359 -DE/DX = 0.0 ! ! R4 R(2,3) 1.53 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3329 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5078 -DE/DX = 0.0 ! ! R7 R(3,9) 1.108 -DE/DX = 0.0 ! ! R8 R(3,17) 1.4466 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3432 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0799 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4938 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0838 -DE/DX = 0.0 ! ! R13 R(6,12) 1.1047 -DE/DX = 0.0 ! ! R14 R(6,15) 1.8808 -DE/DX = 0.0 ! ! R15 R(7,13) 1.0798 -DE/DX = 0.0 ! ! R16 R(7,18) 1.0808 -DE/DX = 0.0 ! ! R17 R(8,14) 1.0814 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0816 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4563 -DE/DX = 0.0 ! ! R20 R(15,17) 1.697 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.6286 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.859 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.5084 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.9401 -DE/DX = 0.0 ! ! A5 A(1,2,8) 125.649 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.4094 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.3862 -DE/DX = 0.0 ! ! A8 A(2,3,9) 114.4736 -DE/DX = 0.0 ! ! A9 A(2,3,17) 106.1419 -DE/DX = 0.0 ! ! A10 A(4,3,9) 114.9638 -DE/DX = 0.0 ! ! A11 A(4,3,17) 108.9959 -DE/DX = 0.0 ! ! A12 A(9,3,17) 103.2993 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.1108 -DE/DX = 0.0 ! ! A14 A(3,4,10) 119.1137 -DE/DX = 0.0 ! ! A15 A(5,4,10) 125.7528 -DE/DX = 0.0 ! ! A16 A(4,5,6) 116.1382 -DE/DX = 0.0 ! ! A17 A(4,5,11) 125.2354 -DE/DX = 0.0 ! ! A18 A(6,5,11) 118.5864 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.1886 -DE/DX = 0.0 ! ! A20 A(1,6,12) 113.6186 -DE/DX = 0.0 ! ! A21 A(1,6,15) 103.0371 -DE/DX = 0.0 ! ! A22 A(5,6,12) 113.3549 -DE/DX = 0.0 ! ! A23 A(5,6,15) 104.3325 -DE/DX = 0.0 ! ! A24 A(12,6,15) 110.3925 -DE/DX = 0.0 ! ! A25 A(1,7,13) 123.6908 -DE/DX = 0.0 ! ! A26 A(1,7,18) 123.4282 -DE/DX = 0.0 ! ! A27 A(13,7,18) 112.8796 -DE/DX = 0.0 ! ! A28 A(2,8,14) 123.4153 -DE/DX = 0.0 ! ! A29 A(2,8,19) 123.5832 -DE/DX = 0.0 ! ! A30 A(14,8,19) 113.0014 -DE/DX = 0.0 ! ! A31 A(6,15,16) 106.6402 -DE/DX = 0.0 ! ! A32 A(6,15,17) 96.687 -DE/DX = 0.0 ! ! A33 A(16,15,17) 111.5946 -DE/DX = 0.0 ! ! A34 A(3,17,15) 117.0835 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -6.2115 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 173.3452 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 173.0786 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -7.3647 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -45.2242 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -174.5366 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) 66.0162 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 135.4666 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 6.1542 -DE/DX = 0.0 ! ! D10 D(7,1,6,15) -113.293 -DE/DX = 0.0 ! ! D11 D(2,1,7,13) 179.6519 -DE/DX = 0.0 ! ! D12 D(2,1,7,18) 0.1068 -DE/DX = 0.0 ! ! D13 D(6,1,7,13) -1.1251 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 179.3298 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 54.2518 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -175.9604 -DE/DX = 0.0 ! ! D17 D(1,2,3,17) -62.7032 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -125.3216 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 4.4663 -DE/DX = 0.0 ! ! D20 D(8,2,3,17) 117.7235 -DE/DX = 0.0 ! ! D21 D(1,2,8,14) 179.8973 -DE/DX = 0.0 ! ! D22 D(1,2,8,19) -0.0517 -DE/DX = 0.0 ! ! D23 D(3,2,8,14) -0.5897 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) 179.4612 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -52.3236 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 129.3109 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 178.1608 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.2047 -DE/DX = 0.0 ! ! D29 D(17,3,4,5) 62.7808 -DE/DX = 0.0 ! ! D30 D(17,3,4,10) -115.5847 -DE/DX = 0.0 ! ! D31 D(2,3,17,15) 63.5325 -DE/DX = 0.0 ! ! D32 D(4,3,17,15) -53.0132 -DE/DX = 0.0 ! ! D33 D(9,3,17,15) -175.6986 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -0.0872 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) -177.744 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) 178.1532 -DE/DX = 0.0 ! ! D37 D(10,4,5,11) 0.4964 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.6817 -DE/DX = 0.0 ! ! D39 D(4,5,6,12) -179.8663 -DE/DX = 0.0 ! ! D40 D(4,5,6,15) -59.7295 -DE/DX = 0.0 ! ! D41 D(11,5,6,1) -131.4979 -DE/DX = 0.0 ! ! D42 D(11,5,6,12) -2.0458 -DE/DX = 0.0 ! ! D43 D(11,5,6,15) 118.091 -DE/DX = 0.0 ! ! D44 D(1,6,15,16) -173.4583 -DE/DX = 0.0 ! ! D45 D(1,6,15,17) -58.5103 -DE/DX = 0.0 ! ! D46 D(5,6,15,16) -57.2215 -DE/DX = 0.0 ! ! D47 D(5,6,15,17) 57.7265 -DE/DX = 0.0 ! ! D48 D(12,6,15,16) 64.8854 -DE/DX = 0.0 ! ! D49 D(12,6,15,17) 179.8334 -DE/DX = 0.0 ! ! D50 D(6,15,17,3) -3.8875 -DE/DX = 0.0 ! ! D51 D(16,15,17,3) 106.9976 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282622 0.113876 -0.077737 2 6 0 -0.797658 0.128750 -0.106246 3 6 0 -0.248776 1.468278 -0.601603 4 6 0 -0.841387 2.567051 0.244014 5 6 0 -2.180928 2.551664 0.341642 6 6 0 -2.882099 1.458866 -0.397085 7 6 0 -3.030530 -0.961570 0.184179 8 6 0 -0.003576 -0.878524 0.256385 9 1 0 0.853697 1.501987 -0.706599 10 1 0 -0.184660 3.299730 0.689127 11 1 0 -2.777313 3.281546 0.876674 12 1 0 -3.980814 1.491024 -0.287338 13 1 0 -4.110044 -0.949712 0.205253 14 1 0 1.076063 -0.828769 0.219438 15 16 0 -2.394917 1.724629 -2.194152 16 8 0 -2.801863 3.079288 -2.540588 17 8 0 -0.717317 1.616504 -1.962165 18 1 0 -2.616615 -1.935297 0.404635 19 1 0 -0.370723 -1.829825 0.617015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485312 0.000000 3 C 2.499074 1.530028 0.000000 4 C 2.863346 2.463717 1.507831 0.000000 5 C 2.475687 2.825694 2.407623 1.343183 0.000000 6 C 1.506769 2.489716 2.641269 2.409064 1.493843 7 C 1.335870 2.501772 3.776211 4.152962 3.617931 8 C 2.508096 1.332917 2.510727 3.545993 4.063781 9 H 3.486949 2.230062 1.107974 2.216153 3.377807 10 H 3.890911 3.326183 2.241497 1.079923 2.159962 11 H 3.345109 3.850362 3.444813 2.158372 1.083818 12 H 2.196434 3.467141 3.745315 3.360978 2.181779 13 H 2.133254 3.497430 4.626779 4.801379 3.999965 14 H 3.501093 2.129258 2.775920 3.899847 4.695769 15 S 2.662020 3.075291 2.684744 3.011276 2.675823 16 O 3.889591 4.318395 3.587933 3.443815 2.995196 17 O 2.873872 2.379979 1.446593 2.405444 2.885171 18 H 2.131512 2.798196 4.266557 4.842352 4.508504 19 H 2.813540 2.131055 3.518151 4.437698 4.748696 6 7 8 9 10 6 C 0.000000 7 C 2.493674 0.000000 8 C 3.765144 3.028953 0.000000 9 H 3.748843 4.685063 2.707229 0.000000 10 H 3.441630 5.149041 4.204505 2.501623 0.000000 11 H 2.226120 4.306704 5.038309 4.342559 2.599491 12 H 1.104651 2.672187 4.661417 4.852669 4.316907 13 H 2.769821 1.079785 4.107403 5.610795 5.805216 14 H 4.613070 4.108890 1.081416 2.517819 4.342181 15 S 1.880804 3.643642 4.301169 3.579927 3.959732 16 O 2.688273 4.879055 5.596226 4.383436 4.162860 17 O 2.675931 4.074827 3.414170 2.014359 3.185330 18 H 3.497653 1.080773 2.822538 5.009275 5.779347 19 H 4.260386 2.831216 1.081584 3.788420 5.133435 11 12 13 14 15 11 H 0.000000 12 H 2.451390 0.000000 13 H 4.486706 2.493299 0.000000 14 H 5.672314 5.586614 5.187536 0.000000 15 S 3.464129 2.491100 3.981319 4.938923 0.000000 16 O 3.423330 2.998274 5.048151 6.158649 1.456271 17 O 3.882648 3.670314 4.774281 3.735634 1.697013 18 H 5.240620 3.752271 1.800405 3.859349 4.494208 19 H 5.655547 4.987849 3.863504 1.803710 4.963281 16 17 18 19 16 O 0.000000 17 O 2.611445 0.000000 18 H 5.818481 4.671656 0.000000 19 H 6.322996 4.318504 2.258376 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070561 -0.940022 -0.169925 2 6 0 -1.526405 0.428113 0.185838 3 6 0 -0.402012 1.457459 0.054796 4 6 0 0.171034 1.361305 -1.336580 5 6 0 0.541179 0.127313 -1.716573 6 6 0 0.334736 -0.959928 -0.713152 7 6 0 -1.798695 -2.050135 -0.021540 8 6 0 -2.758986 0.761329 0.568433 9 1 0 -0.676907 2.481101 0.377593 10 1 0 0.276341 2.260842 -1.924780 11 1 0 1.002446 -0.122934 -2.664872 12 1 0 0.656469 -1.953891 -1.072011 13 1 0 -1.450065 -3.035707 -0.291799 14 1 0 -3.051529 1.771285 0.821153 15 16 0 1.368928 -0.430867 0.766025 16 8 0 2.733941 -0.270621 0.284586 17 8 0 0.612563 1.068578 1.009804 18 1 0 -2.803644 -2.054296 0.376118 19 1 0 -3.569732 0.051217 0.659292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649420 0.9801007 0.8638969 ********************************************************************** 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 -- -1.17485 -1.11399 -1.04103 -1.01047 -0.99286 Alpha occ. eigenvalues -- -0.90436 -0.86732 -0.80178 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54965 -0.53122 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47776 -0.47414 -0.45597 -0.43658 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32434 Alpha virt. eigenvalues -- -0.01177 -0.00286 0.01383 0.03075 0.04617 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11457 0.12666 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18446 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19810 0.20262 0.20498 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21766 0.22625 Alpha virt. eigenvalues -- 0.22681 0.23120 0.26576 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17485 -1.11399 -1.04103 -1.01047 -0.99286 1 1 C 1S 0.18043 -0.25081 -0.39766 -0.11015 0.27664 2 1PX 0.06385 -0.00892 0.05181 0.14816 0.02918 3 1PY 0.04677 -0.06065 0.05818 -0.01219 -0.18085 4 1PZ -0.00785 -0.00086 -0.00244 -0.08057 -0.01134 5 2 C 1S 0.15925 -0.29668 -0.21364 -0.32543 -0.26867 6 1PX 0.07403 -0.06129 0.08505 0.13132 0.07634 7 1PY -0.00922 -0.00197 0.11438 -0.01277 -0.17311 8 1PZ -0.01951 0.01737 0.01837 -0.06994 -0.01997 9 3 C 1S 0.22272 -0.32570 0.17614 -0.07244 -0.27401 10 1PX 0.05908 -0.01483 0.15981 0.05491 0.11660 11 1PY -0.08888 0.07999 -0.00106 0.02282 -0.02588 12 1PZ -0.00386 -0.00127 0.10520 -0.16040 0.10213 13 4 C 1S 0.19181 -0.22661 0.03515 0.32548 -0.27052 14 1PX 0.00323 0.02630 0.00755 0.05058 0.03507 15 1PY -0.08141 0.06159 0.03510 -0.13572 0.00533 16 1PZ 0.05930 -0.06795 0.05442 -0.06003 -0.03373 17 5 C 1S 0.21976 -0.17912 -0.07508 0.44140 -0.09947 18 1PX -0.02101 0.05278 0.02046 -0.02673 0.01943 19 1PY 0.00467 -0.03895 0.05327 0.04913 -0.12495 20 1PZ 0.10013 -0.05906 -0.01432 0.05543 0.00807 21 6 C 1S 0.28235 -0.14379 -0.20820 0.25202 0.20618 22 1PX 0.01904 0.09729 0.08575 0.03621 -0.06454 23 1PY 0.08809 -0.05441 0.02950 0.08454 -0.06846 24 1PZ 0.04886 0.01659 -0.00570 -0.09620 0.06268 25 7 C 1S 0.05282 -0.11028 -0.32613 -0.15155 0.31607 26 1PX 0.02878 -0.03199 -0.06469 0.01059 0.08157 27 1PY 0.03309 -0.05991 -0.10819 -0.05677 0.05430 28 1PZ -0.00518 0.00541 0.01443 -0.01595 -0.01911 29 8 C 1S 0.04095 -0.13486 -0.18217 -0.35942 -0.30131 30 1PX 0.03466 -0.07583 -0.05062 -0.09915 -0.09124 31 1PY -0.00745 0.01699 0.05137 0.03613 -0.02268 32 1PZ -0.00995 0.02302 0.02731 0.02406 0.02805 33 9 H 1S 0.05725 -0.10947 0.06967 -0.05337 -0.13524 34 10 H 1S 0.04646 -0.06482 0.01622 0.11323 -0.11180 35 11 H 1S 0.05921 -0.04571 -0.03108 0.16768 -0.03110 36 12 H 1S 0.08824 -0.03352 -0.09780 0.09589 0.10444 37 13 H 1S 0.01855 -0.03357 -0.11816 -0.04117 0.13782 38 14 H 1S 0.01301 -0.04652 -0.05216 -0.13501 -0.13518 39 15 S 1S 0.52269 0.27359 0.01963 -0.04694 0.11108 40 1PX 0.08346 0.28350 -0.07689 -0.04405 -0.16372 41 1PY 0.10760 0.00348 0.14176 -0.07029 0.05700 42 1PZ -0.16696 -0.05741 0.05572 -0.06085 0.00882 43 1D 0 -0.02315 -0.02163 -0.00837 0.01754 -0.00103 44 1D+1 -0.01769 -0.03895 -0.00028 0.01642 0.01565 45 1D-1 0.00384 0.00046 -0.00075 0.00052 0.01257 46 1D+2 0.03957 0.04550 -0.02100 -0.00599 -0.02507 47 1D-2 -0.00327 0.01218 -0.02173 0.00748 -0.01315 48 16 O 1S 0.39407 0.49880 -0.10800 -0.10974 -0.21240 49 1PX -0.22871 -0.20501 0.02707 0.02814 0.02793 50 1PY -0.01115 -0.02724 0.02792 -0.00670 0.01510 51 1PZ 0.05394 0.07615 -0.00410 -0.02952 -0.01722 52 17 O 1S 0.30170 -0.20419 0.59890 -0.29453 0.33293 53 1PX -0.00407 0.12759 -0.06049 0.04020 0.06338 54 1PY -0.10051 -0.02785 -0.02213 0.01394 -0.10099 55 1PZ -0.11690 0.09066 -0.11233 0.01399 0.01495 56 18 H 1S 0.01404 -0.03962 -0.12367 -0.08237 0.10201 57 19 H 1S 0.01163 -0.04424 -0.08566 -0.14380 -0.09389 6 7 8 9 10 O O O O O Eigenvalues -- -0.90436 -0.86732 -0.80178 -0.78429 -0.71285 1 1 C 1S 0.11742 -0.10164 0.10425 0.23464 0.22378 2 1PX -0.14668 -0.18736 -0.07832 -0.05658 0.16083 3 1PY -0.16515 -0.12678 0.14476 0.24231 -0.06168 4 1PZ 0.02587 0.02682 0.09045 0.00994 -0.07149 5 2 C 1S -0.12498 -0.10442 0.13881 0.22588 -0.20157 6 1PX 0.15759 -0.24774 0.08043 0.08792 -0.09503 7 1PY -0.01062 -0.03841 -0.12896 -0.22677 -0.13862 8 1PZ -0.05341 0.05080 -0.06766 -0.05684 -0.02930 9 3 C 1S 0.29280 -0.28843 -0.08224 -0.18969 -0.09897 10 1PX 0.07886 0.10307 -0.06622 -0.00948 0.18831 11 1PY 0.08126 0.01627 -0.10094 -0.16911 0.10956 12 1PZ -0.05299 -0.04188 -0.22019 0.08930 -0.13364 13 4 C 1S 0.24737 0.24698 0.21679 -0.10072 0.25159 14 1PX -0.04015 0.11786 -0.02912 0.04030 -0.01303 15 1PY 0.09006 -0.10018 0.04748 -0.15611 0.19327 16 1PZ 0.07408 -0.19258 -0.01272 -0.11002 -0.00828 17 5 C 1S -0.10872 0.31956 -0.17884 0.16369 -0.22788 18 1PX -0.03163 0.02413 -0.05205 -0.03115 -0.09247 19 1PY 0.16087 0.17512 0.23453 0.00445 0.12042 20 1PZ -0.02986 -0.09921 0.03027 -0.06474 0.08700 21 6 C 1S -0.27643 -0.22361 -0.27474 -0.11312 0.12888 22 1PX -0.08632 0.05707 -0.04173 -0.16731 -0.20619 23 1PY -0.04266 0.05867 0.09541 0.10477 -0.14104 24 1PZ 0.00690 -0.11283 0.21477 -0.10663 0.12245 25 7 C 1S 0.37973 0.24371 -0.05591 -0.21309 -0.22152 26 1PX 0.01244 -0.06669 -0.01656 0.02787 0.19158 27 1PY 0.01922 -0.01920 0.07802 0.16691 0.16848 28 1PZ -0.00499 0.01473 0.02988 -0.00415 -0.05557 29 8 C 1S -0.31392 0.27806 -0.15256 -0.18019 0.19340 30 1PX -0.02443 -0.06895 0.06563 0.11166 -0.22108 31 1PY 0.00472 -0.03311 -0.06341 -0.10638 0.00398 32 1PZ 0.00507 0.01062 -0.03678 -0.04611 0.04622 33 9 H 1S 0.14706 -0.13478 -0.11566 -0.16324 -0.03239 34 10 H 1S 0.12953 0.13161 0.12289 -0.08548 0.21842 35 11 H 1S -0.06129 0.17649 -0.14300 0.09854 -0.19450 36 12 H 1S -0.11352 -0.09669 -0.22227 -0.11520 0.07220 37 13 H 1S 0.16833 0.10818 -0.07565 -0.18201 -0.15612 38 14 H 1S -0.13676 0.12216 -0.12071 -0.16556 0.14045 39 15 S 1S -0.20611 -0.03163 0.33903 -0.31879 -0.13036 40 1PX 0.16886 0.03477 -0.10892 0.10087 0.00106 41 1PY -0.01825 0.13263 0.11662 0.06653 -0.01454 42 1PZ 0.03881 0.08164 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1PY 1.07407 28 1PZ 1.07627 29 8 C 1S 1.12099 30 1PX 1.04351 31 1PY 1.14182 32 1PZ 1.01448 33 9 H 1S 0.85071 34 10 H 1S 0.83069 35 11 H 1S 0.84560 36 12 H 1S 0.81848 37 13 H 1S 0.83819 38 14 H 1S 0.84101 39 15 S 1S 1.85310 40 1PX 0.73960 41 1PY 0.81724 42 1PZ 1.03858 43 1D 0 0.04858 44 1D+1 0.09433 45 1D-1 0.02511 46 1D+2 0.08311 47 1D-2 0.11285 48 16 O 1S 1.88289 49 1PX 1.34884 50 1PY 1.68098 51 1PZ 1.74687 52 17 O 1S 1.87968 53 1PX 1.57558 54 1PY 1.55201 55 1PZ 1.56545 56 18 H 1S 0.83487 57 19 H 1S 0.84058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.909709 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047472 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838376 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269304 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.062034 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.422864 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.384530 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.320804 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850713 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.830690 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.845597 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818477 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838186 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841008 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.812493 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.659576 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572718 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834866 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.840583 Mulliken charges: 1 1 C 0.090291 2 C -0.047472 3 C 0.161624 4 C -0.269304 5 C -0.062034 6 C -0.422864 7 C -0.384530 8 C -0.320804 9 H 0.149287 10 H 0.169310 11 H 0.154403 12 H 0.181523 13 H 0.161814 14 H 0.158992 15 S 1.187507 16 O -0.659576 17 O -0.572718 18 H 0.165134 19 H 0.159417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.090291 2 C -0.047472 3 C 0.310910 4 C -0.099994 5 C 0.092369 6 C -0.241341 7 C -0.057582 8 C -0.002395 15 S 1.187507 16 O -0.659576 17 O -0.572718 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6564 Y= -1.1127 Z= -0.5409 Tot= 3.8601 N-N= 3.512251865232D+02 E-N=-6.304200476829D+02 KE=-3.450288645723D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174849 -0.999037 2 O -1.113989 -0.984340 3 O -1.041033 -0.953633 4 O -1.010465 -0.991941 5 O -0.992856 -0.953008 6 O -0.904356 -0.877160 7 O -0.867323 -0.847384 8 O -0.801780 -0.734054 9 O -0.784295 -0.744166 10 O -0.712854 -0.711311 11 O -0.646210 -0.615955 12 O -0.640480 -0.560240 13 O -0.612984 -0.600410 14 O -0.600751 -0.537655 15 O -0.560658 -0.515114 16 O -0.549655 -0.451260 17 O -0.531221 -0.498884 18 O -0.525231 -0.499935 19 O -0.509950 -0.482471 20 O -0.484394 -0.402269 21 O -0.477756 -0.417376 22 O -0.474139 -0.393875 23 O -0.455966 -0.424303 24 O -0.436578 -0.417050 25 O -0.410832 -0.334211 26 O -0.400250 -0.294449 27 O -0.386279 -0.372232 28 O -0.366337 -0.359597 29 O -0.324336 -0.278122 30 V -0.011768 -0.278059 31 V -0.002858 -0.160195 32 V 0.013834 -0.209582 33 V 0.030748 -0.194083 34 V 0.046169 -0.141351 35 V 0.055580 -0.241840 36 V 0.111768 -0.210072 37 V 0.114568 -0.160541 38 V 0.126664 -0.216762 39 V 0.130983 -0.218803 40 V 0.135331 -0.214677 41 V 0.146388 -0.230446 42 V 0.184456 -0.243425 43 V 0.188381 -0.243490 44 V 0.194555 -0.178963 45 V 0.198102 -0.200382 46 V 0.202622 -0.147720 47 V 0.204983 -0.166224 48 V 0.205808 -0.227445 49 V 0.208994 -0.166554 50 V 0.211254 -0.218813 51 V 0.213817 -0.220617 52 V 0.215886 -0.261237 53 V 0.217664 -0.247175 54 V 0.226250 -0.246573 55 V 0.226807 -0.129170 56 V 0.231197 -0.117554 57 V 0.265764 -0.035422 Total kinetic energy from orbitals=-3.450288645723D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RPM6|ZDO|C8H8O2S1|EM2815|13-Mar-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-2.2826220225,0.1138761114,-0.07 77367192|C,-0.7976578317,0.128750478,-0.1062457476|C,-0.2487761273,1.4 682784953,-0.6016028966|C,-0.8413866506,2.5670507906,0.2440139412|C,-2 .1809283424,2.5516636658,0.3416420026|C,-2.8820986689,1.458865535,-0.3 970854518|C,-3.0305297294,-0.961569883,0.1841791478|C,-0.0035760355,-0 .8785239371,0.2563854151|H,0.8536969446,1.5019870259,-0.7065993547|H,- 0.1846601429,3.2997301492,0.6891270056|H,-2.7773125664,3.2815462578,0. 8766739978|H,-3.9808138409,1.4910235872,-0.2873379858|H,-4.1100437677, -0.9497123891,0.2052526489|H,1.0760626672,-0.8287689815,0.2194375901|S ,-2.3949171021,1.724629071,-2.1941518519|O,-2.8018625532,3.0792883793, -2.5405878615|O,-0.7173168298,1.6165037662,-1.9621652531|H,-2.61661546 95,-1.9352969958,0.4046353314|H,-0.3707231109,-1.8298245064,0.61701470 17||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=3.893e-009|R MSF=1.656e-005|Dipole=0.0175145,-1.1741558,0.9630332|PG=C01 [X(C8H8O2S 1)]||@ ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 14:26:04 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2826220225,0.1138761114,-0.0777367192 C,0,-0.7976578317,0.128750478,-0.1062457476 C,0,-0.2487761273,1.4682784953,-0.6016028966 C,0,-0.8413866506,2.5670507906,0.2440139412 C,0,-2.1809283424,2.5516636658,0.3416420026 C,0,-2.8820986689,1.458865535,-0.3970854518 C,0,-3.0305297294,-0.961569883,0.1841791478 C,0,-0.0035760355,-0.8785239371,0.2563854151 H,0,0.8536969446,1.5019870259,-0.7065993547 H,0,-0.1846601429,3.2997301492,0.6891270056 H,0,-2.7773125664,3.2815462578,0.8766739978 H,0,-3.9808138409,1.4910235872,-0.2873379858 H,0,-4.1100437677,-0.9497123891,0.2052526489 H,0,1.0760626672,-0.8287689815,0.2194375901 S,0,-2.3949171021,1.724629071,-2.1941518519 O,0,-2.8018625532,3.0792883793,-2.5405878615 O,0,-0.7173168298,1.6165037662,-1.9621652531 H,0,-2.6166154695,-1.9352969958,0.4046353314 H,0,-0.3707231109,-1.8298245064,0.6170147017 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4853 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5068 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3359 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.53 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3329 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5078 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.108 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.4466 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3432 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0799 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4938 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0838 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.1047 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.8808 calculate D2E/DX2 analytically ! ! R15 R(7,13) 1.0798 calculate D2E/DX2 analytically ! ! R16 R(7,18) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(8,14) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4563 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.697 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.6286 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 124.859 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 122.5084 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.9401 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 125.649 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 122.4094 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.3862 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 114.4736 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 106.1419 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 114.9638 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 108.9959 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 103.2993 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.1108 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 119.1137 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 125.7528 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 116.1382 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 125.2354 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 118.5864 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 111.1886 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 113.6186 calculate D2E/DX2 analytically ! ! A21 A(1,6,15) 103.0371 calculate D2E/DX2 analytically ! ! A22 A(5,6,12) 113.3549 calculate D2E/DX2 analytically ! ! A23 A(5,6,15) 104.3325 calculate D2E/DX2 analytically ! ! A24 A(12,6,15) 110.3925 calculate D2E/DX2 analytically ! ! A25 A(1,7,13) 123.6908 calculate D2E/DX2 analytically ! ! A26 A(1,7,18) 123.4282 calculate D2E/DX2 analytically ! ! A27 A(13,7,18) 112.8796 calculate D2E/DX2 analytically ! ! A28 A(2,8,14) 123.4153 calculate D2E/DX2 analytically ! ! A29 A(2,8,19) 123.5832 calculate D2E/DX2 analytically ! ! A30 A(14,8,19) 113.0014 calculate D2E/DX2 analytically ! ! A31 A(6,15,16) 106.6402 calculate D2E/DX2 analytically ! ! A32 A(6,15,17) 96.687 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 111.5946 calculate D2E/DX2 analytically ! ! A34 A(3,17,15) 117.0835 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -6.2115 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 173.3452 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 173.0786 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -7.3647 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -45.2242 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -174.5366 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,15) 66.0162 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 135.4666 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 6.1542 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,15) -113.293 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,13) 179.6519 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,18) 0.1068 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,13) -1.1251 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 179.3298 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 54.2518 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -175.9604 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,17) -62.7032 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) -125.3216 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) 4.4663 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,17) 117.7235 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,14) 179.8973 calculate D2E/DX2 analytically ! ! D22 D(1,2,8,19) -0.0517 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,14) -0.5897 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) 179.4612 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -52.3236 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 129.3109 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 178.1608 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.2047 calculate D2E/DX2 analytically ! ! D29 D(17,3,4,5) 62.7808 calculate D2E/DX2 analytically ! ! D30 D(17,3,4,10) -115.5847 calculate D2E/DX2 analytically ! ! D31 D(2,3,17,15) 63.5325 calculate D2E/DX2 analytically ! ! D32 D(4,3,17,15) -53.0132 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,15) -175.6986 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) -0.0872 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,11) -177.744 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,6) 178.1532 calculate D2E/DX2 analytically ! ! D37 D(10,4,5,11) 0.4964 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) 50.6817 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,12) -179.8663 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,15) -59.7295 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,1) -131.4979 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,12) -2.0458 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,15) 118.091 calculate D2E/DX2 analytically ! ! D44 D(1,6,15,16) -173.4583 calculate D2E/DX2 analytically ! ! D45 D(1,6,15,17) -58.5103 calculate D2E/DX2 analytically ! ! D46 D(5,6,15,16) -57.2215 calculate D2E/DX2 analytically ! ! D47 D(5,6,15,17) 57.7265 calculate D2E/DX2 analytically ! ! D48 D(12,6,15,16) 64.8854 calculate D2E/DX2 analytically ! ! D49 D(12,6,15,17) 179.8334 calculate D2E/DX2 analytically ! ! D50 D(6,15,17,3) -3.8875 calculate D2E/DX2 analytically ! ! D51 D(16,15,17,3) 106.9976 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282622 0.113876 -0.077737 2 6 0 -0.797658 0.128750 -0.106246 3 6 0 -0.248776 1.468278 -0.601603 4 6 0 -0.841387 2.567051 0.244014 5 6 0 -2.180928 2.551664 0.341642 6 6 0 -2.882099 1.458866 -0.397085 7 6 0 -3.030530 -0.961570 0.184179 8 6 0 -0.003576 -0.878524 0.256385 9 1 0 0.853697 1.501987 -0.706599 10 1 0 -0.184660 3.299730 0.689127 11 1 0 -2.777313 3.281546 0.876674 12 1 0 -3.980814 1.491024 -0.287338 13 1 0 -4.110044 -0.949712 0.205253 14 1 0 1.076063 -0.828769 0.219438 15 16 0 -2.394917 1.724629 -2.194152 16 8 0 -2.801863 3.079288 -2.540588 17 8 0 -0.717317 1.616504 -1.962165 18 1 0 -2.616615 -1.935297 0.404635 19 1 0 -0.370723 -1.829825 0.617015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485312 0.000000 3 C 2.499074 1.530028 0.000000 4 C 2.863346 2.463717 1.507831 0.000000 5 C 2.475687 2.825694 2.407623 1.343183 0.000000 6 C 1.506769 2.489716 2.641269 2.409064 1.493843 7 C 1.335870 2.501772 3.776211 4.152962 3.617931 8 C 2.508096 1.332917 2.510727 3.545993 4.063781 9 H 3.486949 2.230062 1.107974 2.216153 3.377807 10 H 3.890911 3.326183 2.241497 1.079923 2.159962 11 H 3.345109 3.850362 3.444813 2.158372 1.083818 12 H 2.196434 3.467141 3.745315 3.360978 2.181779 13 H 2.133254 3.497430 4.626779 4.801379 3.999965 14 H 3.501093 2.129258 2.775920 3.899847 4.695769 15 S 2.662020 3.075291 2.684744 3.011276 2.675823 16 O 3.889591 4.318395 3.587933 3.443815 2.995196 17 O 2.873872 2.379979 1.446593 2.405444 2.885171 18 H 2.131512 2.798196 4.266557 4.842352 4.508504 19 H 2.813540 2.131055 3.518151 4.437698 4.748696 6 7 8 9 10 6 C 0.000000 7 C 2.493674 0.000000 8 C 3.765144 3.028953 0.000000 9 H 3.748843 4.685063 2.707229 0.000000 10 H 3.441630 5.149041 4.204505 2.501623 0.000000 11 H 2.226120 4.306704 5.038309 4.342559 2.599491 12 H 1.104651 2.672187 4.661417 4.852669 4.316907 13 H 2.769821 1.079785 4.107403 5.610795 5.805216 14 H 4.613070 4.108890 1.081416 2.517819 4.342181 15 S 1.880804 3.643642 4.301169 3.579927 3.959732 16 O 2.688273 4.879055 5.596226 4.383436 4.162860 17 O 2.675931 4.074827 3.414170 2.014359 3.185330 18 H 3.497653 1.080773 2.822538 5.009275 5.779347 19 H 4.260386 2.831216 1.081584 3.788420 5.133435 11 12 13 14 15 11 H 0.000000 12 H 2.451390 0.000000 13 H 4.486706 2.493299 0.000000 14 H 5.672314 5.586614 5.187536 0.000000 15 S 3.464129 2.491100 3.981319 4.938923 0.000000 16 O 3.423330 2.998274 5.048151 6.158649 1.456271 17 O 3.882648 3.670314 4.774281 3.735634 1.697013 18 H 5.240620 3.752271 1.800405 3.859349 4.494208 19 H 5.655547 4.987849 3.863504 1.803710 4.963281 16 17 18 19 16 O 0.000000 17 O 2.611445 0.000000 18 H 5.818481 4.671656 0.000000 19 H 6.322996 4.318504 2.258376 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070561 -0.940022 -0.169925 2 6 0 -1.526405 0.428113 0.185838 3 6 0 -0.402012 1.457459 0.054796 4 6 0 0.171034 1.361305 -1.336580 5 6 0 0.541179 0.127313 -1.716573 6 6 0 0.334736 -0.959928 -0.713152 7 6 0 -1.798695 -2.050135 -0.021540 8 6 0 -2.758986 0.761329 0.568433 9 1 0 -0.676907 2.481101 0.377593 10 1 0 0.276341 2.260842 -1.924780 11 1 0 1.002446 -0.122934 -2.664872 12 1 0 0.656469 -1.953891 -1.072011 13 1 0 -1.450065 -3.035707 -0.291799 14 1 0 -3.051529 1.771285 0.821153 15 16 0 1.368928 -0.430867 0.766025 16 8 0 2.733941 -0.270621 0.284586 17 8 0 0.612563 1.068578 1.009804 18 1 0 -2.803644 -2.054296 0.376118 19 1 0 -3.569732 0.051217 0.659292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649420 0.9801007 0.8638969 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.023067393258 -1.776383355651 -0.321111281081 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 -2.884487318380 0.809016289780 0.351182269733 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 -0.759691910860 2.754198171486 0.103550109754 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 0.323206653851 2.572494435126 -2.525770914058 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 1.022679302265 0.240586011207 -3.243852995556 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 0.632559587022 -1.814001963437 -1.347661764029 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 C7 Shell 7 SP 6 bf 25 - 28 -3.399041654060 -3.874194232713 -0.040704510273 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 C8 Shell 8 SP 6 bf 29 - 32 -5.213728338003 1.438703543349 1.074183298424 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 H9 Shell 9 S 6 bf 33 - 33 -1.279168264694 4.688600670762 0.713547583146 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 H10 Shell 10 S 6 bf 34 - 34 0.522209137665 4.272371962384 -3.637307257972 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 H11 Shell 11 S 6 bf 35 - 35 1.894348016811 -0.232311398135 -5.035878608370 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 H12 Shell 12 S 6 bf 36 - 36 1.240545791040 -3.692319239901 -2.025807768291 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 -2.740224972916 -5.736654878059 -0.551420995045 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 -5.766554233252 3.347244415412 1.551754547729 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 S15 Shell 15 SPD 6 bf 39 - 47 2.586899141759 -0.814220766251 1.447577799526 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 O16 Shell 16 SP 6 bf 48 - 51 5.166400579300 -0.511400066953 0.537788726557 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 O17 Shell 17 SP 6 bf 52 - 55 1.157576823740 2.019319762282 1.908253828728 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 -5.298118920654 -3.882056199154 0.710760060445 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 -6.745815617934 0.096785969181 1.245881926164 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 351.2251865232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring Product Minimum 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) = -0.340880598698E-01 A.U. after 2 cycles NFock= 1 Conv=0.70D-09 -V/T= 0.9990 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.03D-02 Max=7.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.27D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17485 -1.11399 -1.04103 -1.01047 -0.99286 Alpha occ. eigenvalues -- -0.90436 -0.86732 -0.80178 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54965 -0.53122 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47776 -0.47414 -0.45597 -0.43658 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32434 Alpha virt. eigenvalues -- -0.01177 -0.00286 0.01383 0.03075 0.04617 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11457 0.12666 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18446 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19810 0.20262 0.20498 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21766 0.22625 Alpha virt. eigenvalues -- 0.22681 0.23120 0.26576 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17485 -1.11399 -1.04103 -1.01047 -0.99286 1 1 C 1S 0.18043 -0.25081 -0.39766 -0.11015 0.27664 2 1PX 0.06385 -0.00892 0.05181 0.14816 0.02918 3 1PY 0.04677 -0.06065 0.05818 -0.01219 -0.18085 4 1PZ -0.00785 -0.00086 -0.00244 -0.08057 -0.01134 5 2 C 1S 0.15925 -0.29668 -0.21364 -0.32543 -0.26867 6 1PX 0.07403 -0.06129 0.08505 0.13132 0.07634 7 1PY -0.00922 -0.00197 0.11438 -0.01277 -0.17311 8 1PZ -0.01951 0.01737 0.01837 -0.06994 -0.01997 9 3 C 1S 0.22272 -0.32570 0.17614 -0.07244 -0.27401 10 1PX 0.05908 -0.01483 0.15981 0.05491 0.11660 11 1PY -0.08888 0.07999 -0.00106 0.02282 -0.02588 12 1PZ -0.00386 -0.00127 0.10520 -0.16040 0.10213 13 4 C 1S 0.19181 -0.22661 0.03515 0.32548 -0.27052 14 1PX 0.00323 0.02630 0.00755 0.05058 0.03507 15 1PY -0.08141 0.06159 0.03510 -0.13572 0.00533 16 1PZ 0.05930 -0.06795 0.05442 -0.06003 -0.03373 17 5 C 1S 0.21976 -0.17912 -0.07508 0.44140 -0.09947 18 1PX -0.02101 0.05278 0.02046 -0.02673 0.01943 19 1PY 0.00467 -0.03895 0.05327 0.04913 -0.12495 20 1PZ 0.10013 -0.05906 -0.01432 0.05543 0.00807 21 6 C 1S 0.28235 -0.14379 -0.20820 0.25202 0.20618 22 1PX 0.01904 0.09729 0.08575 0.03621 -0.06454 23 1PY 0.08809 -0.05441 0.02950 0.08454 -0.06846 24 1PZ 0.04886 0.01659 -0.00570 -0.09620 0.06268 25 7 C 1S 0.05282 -0.11028 -0.32613 -0.15155 0.31607 26 1PX 0.02878 -0.03199 -0.06469 0.01059 0.08157 27 1PY 0.03309 -0.05991 -0.10819 -0.05677 0.05430 28 1PZ -0.00518 0.00541 0.01443 -0.01595 -0.01911 29 8 C 1S 0.04095 -0.13486 -0.18217 -0.35942 -0.30131 30 1PX 0.03466 -0.07583 -0.05062 -0.09915 -0.09124 31 1PY -0.00745 0.01699 0.05137 0.03613 -0.02268 32 1PZ -0.00995 0.02302 0.02731 0.02406 0.02805 33 9 H 1S 0.05725 -0.10947 0.06967 -0.05337 -0.13524 34 10 H 1S 0.04646 -0.06482 0.01622 0.11323 -0.11180 35 11 H 1S 0.05921 -0.04571 -0.03108 0.16768 -0.03110 36 12 H 1S 0.08824 -0.03352 -0.09780 0.09589 0.10444 37 13 H 1S 0.01855 -0.03357 -0.11816 -0.04117 0.13782 38 14 H 1S 0.01301 -0.04652 -0.05216 -0.13501 -0.13518 39 15 S 1S 0.52269 0.27359 0.01963 -0.04694 0.11108 40 1PX 0.08346 0.28350 -0.07689 -0.04405 -0.16372 41 1PY 0.10760 0.00348 0.14176 -0.07029 0.05700 42 1PZ -0.16696 -0.05741 0.05572 -0.06085 0.00882 43 1D 0 -0.02315 -0.02163 -0.00837 0.01754 -0.00103 44 1D+1 -0.01769 -0.03895 -0.00028 0.01642 0.01565 45 1D-1 0.00384 0.00046 -0.00075 0.00052 0.01257 46 1D+2 0.03957 0.04550 -0.02100 -0.00599 -0.02507 47 1D-2 -0.00327 0.01218 -0.02173 0.00748 -0.01315 48 16 O 1S 0.39407 0.49880 -0.10800 -0.10974 -0.21240 49 1PX -0.22871 -0.20501 0.02707 0.02814 0.02793 50 1PY -0.01115 -0.02724 0.02792 -0.00670 0.01510 51 1PZ 0.05394 0.07615 -0.00410 -0.02952 -0.01722 52 17 O 1S 0.30170 -0.20419 0.59890 -0.29453 0.33293 53 1PX -0.00407 0.12759 -0.06049 0.04020 0.06338 54 1PY -0.10051 -0.02785 -0.02213 0.01394 -0.10099 55 1PZ -0.11690 0.09066 -0.11233 0.01399 0.01495 56 18 H 1S 0.01404 -0.03962 -0.12367 -0.08237 0.10201 57 19 H 1S 0.01163 -0.04424 -0.08566 -0.14380 -0.09389 6 7 8 9 10 O O O O O Eigenvalues -- -0.90436 -0.86732 -0.80178 -0.78429 -0.71285 1 1 C 1S 0.11742 -0.10164 0.10425 0.23464 0.22378 2 1PX -0.14668 -0.18736 -0.07832 -0.05658 0.16083 3 1PY -0.16515 -0.12678 0.14476 0.24231 -0.06168 4 1PZ 0.02587 0.02682 0.09045 0.00994 -0.07149 5 2 C 1S -0.12498 -0.10442 0.13881 0.22588 -0.20157 6 1PX 0.15759 -0.24774 0.08043 0.08792 -0.09503 7 1PY -0.01062 -0.03841 -0.12896 -0.22677 -0.13862 8 1PZ -0.05341 0.05080 -0.06766 -0.05684 -0.02930 9 3 C 1S 0.29280 -0.28843 -0.08224 -0.18969 -0.09897 10 1PX 0.07886 0.10307 -0.06622 -0.00948 0.18831 11 1PY 0.08126 0.01627 -0.10094 -0.16911 0.10956 12 1PZ -0.05299 -0.04188 -0.22019 0.08930 -0.13364 13 4 C 1S 0.24737 0.24698 0.21679 -0.10072 0.25159 14 1PX -0.04015 0.11786 -0.02912 0.04030 -0.01303 15 1PY 0.09006 -0.10018 0.04748 -0.15611 0.19327 16 1PZ 0.07408 -0.19258 -0.01272 -0.11002 -0.00828 17 5 C 1S -0.10872 0.31956 -0.17884 0.16369 -0.22788 18 1PX -0.03163 0.02413 -0.05205 -0.03115 -0.09247 19 1PY 0.16087 0.17512 0.23453 0.00445 0.12042 20 1PZ -0.02986 -0.09921 0.03027 -0.06474 0.08700 21 6 C 1S -0.27643 -0.22361 -0.27474 -0.11312 0.12888 22 1PX -0.08632 0.05707 -0.04173 -0.16731 -0.20619 23 1PY -0.04266 0.05867 0.09541 0.10477 -0.14104 24 1PZ 0.00690 -0.11283 0.21477 -0.10663 0.12245 25 7 C 1S 0.37973 0.24371 -0.05591 -0.21309 -0.22152 26 1PX 0.01244 -0.06669 -0.01656 0.02787 0.19158 27 1PY 0.01922 -0.01920 0.07802 0.16691 0.16848 28 1PZ -0.00499 0.01473 0.02988 -0.00415 -0.05557 29 8 C 1S -0.31392 0.27806 -0.15256 -0.18019 0.19340 30 1PX -0.02443 -0.06895 0.06563 0.11166 -0.22108 31 1PY 0.00472 -0.03311 -0.06341 -0.10638 0.00398 32 1PZ 0.00507 0.01062 -0.03678 -0.04611 0.04622 33 9 H 1S 0.14706 -0.13478 -0.11566 -0.16324 -0.03239 34 10 H 1S 0.12953 0.13161 0.12289 -0.08548 0.21842 35 11 H 1S -0.06129 0.17649 -0.14300 0.09854 -0.19450 36 12 H 1S -0.11352 -0.09669 -0.22227 -0.11520 0.07220 37 13 H 1S 0.16833 0.10818 -0.07565 -0.18201 -0.15612 38 14 H 1S -0.13676 0.12216 -0.12071 -0.16556 0.14045 39 15 S 1S -0.20611 -0.03163 0.33903 -0.31879 -0.13036 40 1PX 0.16886 0.03477 -0.10892 0.10087 0.00106 41 1PY -0.01825 0.13263 0.11662 0.06653 -0.01454 42 1PZ 0.03881 0.08164 0.07734 0.07573 0.00500 43 1D 0 -0.01038 -0.01008 -0.01472 -0.01360 -0.00691 44 1D+1 -0.02123 -0.01482 0.00219 -0.01820 0.00638 45 1D-1 -0.01632 0.00042 0.00562 -0.00820 0.00364 46 1D+2 0.02560 -0.01897 -0.02349 0.01424 0.00062 47 1D-2 0.01058 -0.01612 -0.02071 -0.00411 0.00954 48 16 O 1S 0.27959 0.00289 -0.28131 0.32051 0.14411 49 1PX 0.01297 0.00865 -0.08985 0.11368 0.08422 50 1PY -0.00528 0.03294 0.03136 0.02770 0.00521 51 1PZ 0.02136 0.01559 0.04907 -0.00226 -0.01447 52 17 O 1S -0.02161 0.25522 -0.15790 0.17987 0.10767 53 1PX -0.11514 0.15457 0.21130 -0.02758 0.07182 54 1PY 0.16590 -0.06501 -0.29349 0.04055 0.08599 55 1PZ -0.07872 0.06874 0.03679 0.06876 0.00422 56 18 H 1S 0.16305 0.15456 -0.01645 -0.12141 -0.21813 57 19 H 1S -0.13016 0.17306 -0.07903 -0.10095 0.18437 11 12 13 14 15 O O O O O Eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 1 1 C 1S 0.03331 0.10623 0.17836 0.05531 -0.01197 2 1PX 0.01972 -0.18518 0.07088 -0.20640 -0.07845 3 1PY -0.11673 0.02050 -0.18753 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1S 0.00000 0.83819 38 14 H 1S 0.00000 0.00000 0.84101 39 15 S 1S 0.00000 0.00000 0.00000 1.85310 40 1PX 0.00000 0.00000 0.00000 0.00000 0.73960 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.81724 42 1PZ 0.00000 1.03858 43 1D 0 0.00000 0.00000 0.04858 44 1D+1 0.00000 0.00000 0.00000 0.09433 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.02511 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.08311 47 1D-2 0.00000 0.11285 48 16 O 1S 0.00000 0.00000 1.88289 49 1PX 0.00000 0.00000 0.00000 1.34884 50 1PY 0.00000 0.00000 0.00000 0.00000 1.68098 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.74687 52 17 O 1S 0.00000 1.87968 53 1PX 0.00000 0.00000 1.57558 54 1PY 0.00000 0.00000 0.00000 1.55201 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.56545 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83487 57 19 H 1S 0.00000 0.84058 Gross orbital populations: 1 1 1 C 1S 1.08865 2 1PX 0.92467 3 1PY 0.94866 4 1PZ 0.94772 5 2 C 1S 1.11193 6 1PX 0.97880 7 1PY 0.97447 8 1PZ 0.98228 9 3 C 1S 1.09976 10 1PX 0.84778 11 1PY 1.01800 12 1PZ 0.87284 13 4 C 1S 1.12567 14 1PX 1.05461 15 1PY 1.05702 16 1PZ 1.03199 17 5 C 1S 1.11027 18 1PX 0.97529 19 1PY 0.95440 20 1PZ 1.02208 21 6 C 1S 1.13462 22 1PX 1.06557 23 1PY 1.11643 24 1PZ 1.10625 25 7 C 1S 1.12111 26 1PX 1.11307 27 1PY 1.07407 28 1PZ 1.07627 29 8 C 1S 1.12099 30 1PX 1.04351 31 1PY 1.14182 32 1PZ 1.01448 33 9 H 1S 0.85071 34 10 H 1S 0.83069 35 11 H 1S 0.84560 36 12 H 1S 0.81848 37 13 H 1S 0.83819 38 14 H 1S 0.84101 39 15 S 1S 1.85310 40 1PX 0.73960 41 1PY 0.81724 42 1PZ 1.03858 43 1D 0 0.04858 44 1D+1 0.09433 45 1D-1 0.02511 46 1D+2 0.08311 47 1D-2 0.11285 48 16 O 1S 1.88289 49 1PX 1.34884 50 1PY 1.68098 51 1PZ 1.74687 52 17 O 1S 1.87968 53 1PX 1.57558 54 1PY 1.55201 55 1PZ 1.56545 56 18 H 1S 0.83487 57 19 H 1S 0.84058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.909709 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047472 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838376 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269304 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.062034 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.422864 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 4.384530 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.320804 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850713 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.830690 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.845597 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818477 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838186 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841008 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.812493 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.659576 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572718 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834866 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.840583 Mulliken charges: 1 1 C 0.090291 2 C -0.047472 3 C 0.161624 4 C -0.269304 5 C -0.062034 6 C -0.422864 7 C -0.384530 8 C -0.320804 9 H 0.149287 10 H 0.169310 11 H 0.154403 12 H 0.181523 13 H 0.161814 14 H 0.158992 15 S 1.187507 16 O -0.659576 17 O -0.572718 18 H 0.165134 19 H 0.159417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.090291 2 C -0.047472 3 C 0.310910 4 C -0.099994 5 C 0.092369 6 C -0.241341 7 C -0.057582 8 C -0.002395 15 S 1.187507 16 O -0.659576 17 O -0.572718 APT charges: 1 1 C 0.227651 2 C -0.057870 3 C 0.368094 4 C -0.387670 5 C 0.005145 6 C -0.587318 7 C -0.514719 8 C -0.411174 9 H 0.105450 10 H 0.204255 11 H 0.172489 12 H 0.174040 13 H 0.210546 14 H 0.206534 15 S 1.476312 16 O -0.775129 17 O -0.777576 18 H 0.186278 19 H 0.174678 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.227651 2 C -0.057870 3 C 0.473544 4 C -0.183415 5 C 0.177634 6 C -0.413279 7 C -0.117896 8 C -0.029962 15 S 1.476312 16 O -0.775129 17 O -0.777576 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6564 Y= -1.1127 Z= -0.5409 Tot= 3.8601 N-N= 3.512251865232D+02 E-N=-6.304200477004D+02 KE=-3.450288645671D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174849 -0.999037 2 O -1.113989 -0.984340 3 O -1.041033 -0.953633 4 O -1.010465 -0.991941 5 O -0.992856 -0.953008 6 O -0.904356 -0.877160 7 O -0.867323 -0.847384 8 O -0.801780 -0.734054 9 O -0.784295 -0.744166 10 O -0.712854 -0.711311 11 O -0.646210 -0.615955 12 O -0.640480 -0.560240 13 O -0.612984 -0.600410 14 O -0.600751 -0.537655 15 O -0.560658 -0.515114 16 O -0.549655 -0.451260 17 O -0.531221 -0.498884 18 O -0.525231 -0.499935 19 O -0.509950 -0.482471 20 O -0.484394 -0.402269 21 O -0.477756 -0.417376 22 O -0.474139 -0.393875 23 O -0.455966 -0.424303 24 O -0.436578 -0.417050 25 O -0.410832 -0.334211 26 O -0.400250 -0.294449 27 O -0.386279 -0.372232 28 O -0.366337 -0.359597 29 O -0.324336 -0.278122 30 V -0.011768 -0.278059 31 V -0.002858 -0.160195 32 V 0.013834 -0.209582 33 V 0.030748 -0.194083 34 V 0.046169 -0.141351 35 V 0.055580 -0.241840 36 V 0.111768 -0.210072 37 V 0.114568 -0.160541 38 V 0.126664 -0.216762 39 V 0.130983 -0.218803 40 V 0.135331 -0.214677 41 V 0.146388 -0.230446 42 V 0.184456 -0.243425 43 V 0.188381 -0.243490 44 V 0.194555 -0.178963 45 V 0.198102 -0.200382 46 V 0.202622 -0.147720 47 V 0.204983 -0.166224 48 V 0.205808 -0.227445 49 V 0.208994 -0.166554 50 V 0.211254 -0.218813 51 V 0.213817 -0.220617 52 V 0.215886 -0.261237 53 V 0.217664 -0.247175 54 V 0.226250 -0.246573 55 V 0.226807 -0.129170 56 V 0.231197 -0.117554 57 V 0.265764 -0.035422 Total kinetic energy from orbitals=-3.450288645671D+01 Exact polarizability: 118.129 -7.076 107.604 -5.893 8.029 57.164 Approx polarizability: 88.052 -8.820 85.184 -7.797 8.353 44.200 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 --- -2.2504 -0.2375 -0.1442 0.1776 0.9862 1.5501 Low frequencies --- 61.5190 114.7155 173.0824 Diagonal vibrational polarizability: 21.1001656 26.0377393 22.2802146 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 -- 61.5189 114.7155 173.0824 Red. masses -- 3.9446 6.6756 5.4265 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3063 3.4175 5.5007 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.05 -0.07 -0.02 0.03 -0.01 0.02 -0.09 2 6 -0.03 0.02 -0.04 -0.02 0.00 0.01 0.01 0.03 -0.10 3 6 0.01 -0.01 0.09 0.03 -0.06 0.05 0.03 0.00 -0.10 4 6 0.02 0.06 0.09 0.09 -0.13 0.07 0.20 0.00 -0.03 5 6 -0.03 0.07 0.02 0.03 -0.16 0.10 0.13 -0.01 -0.06 6 6 -0.02 0.02 -0.03 -0.02 -0.11 0.15 -0.02 -0.03 -0.12 7 6 0.09 -0.01 0.26 -0.22 0.05 -0.19 0.06 0.01 0.18 8 6 -0.10 0.06 -0.30 -0.02 0.08 -0.06 0.10 0.02 0.21 9 1 0.03 -0.02 0.16 0.07 -0.03 0.00 0.06 0.01 -0.12 10 1 0.04 0.09 0.14 0.15 -0.15 0.05 0.35 0.03 0.03 11 1 -0.04 0.11 0.00 0.03 -0.21 0.12 0.20 0.01 -0.03 12 1 -0.06 0.03 -0.10 -0.04 -0.14 0.22 -0.06 -0.03 -0.14 13 1 0.11 -0.03 0.34 -0.28 0.03 -0.22 0.06 -0.02 0.28 14 1 -0.13 0.07 -0.38 0.03 0.10 -0.09 0.17 0.02 0.30 15 16 0.03 -0.05 -0.04 0.11 0.03 0.02 -0.10 -0.08 -0.04 16 8 0.00 0.02 -0.10 -0.01 0.31 -0.26 -0.10 0.25 0.05 17 8 -0.02 -0.10 0.09 -0.06 -0.10 0.13 -0.15 -0.12 0.05 18 1 0.13 -0.02 0.36 -0.28 0.13 -0.36 0.11 0.03 0.30 19 1 -0.13 0.08 -0.45 -0.06 0.12 -0.08 0.12 0.03 0.37 4 5 6 A A A Frequencies -- 217.0913 288.5322 300.3736 Red. masses -- 6.8223 8.0540 3.0527 Frc consts -- 0.1894 0.3950 0.1623 IR Inten -- 19.7635 10.7303 2.0039 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.04 -0.02 0.11 -0.03 0.00 0.02 0.01 2 6 -0.04 0.00 -0.07 -0.18 0.08 -0.10 -0.04 0.01 -0.02 3 6 -0.07 0.04 -0.06 -0.14 -0.01 -0.09 -0.01 -0.01 -0.03 4 6 0.18 0.04 0.05 -0.07 0.00 -0.06 -0.08 -0.02 -0.05 5 6 0.23 0.03 0.11 0.08 0.02 0.02 -0.06 -0.02 -0.03 6 6 0.00 0.02 0.06 0.03 0.04 0.03 0.03 0.03 0.04 7 6 0.06 -0.03 0.05 -0.12 0.19 0.07 0.19 -0.11 -0.08 8 6 -0.03 -0.10 0.08 -0.16 -0.06 0.11 0.04 0.25 0.04 9 1 -0.13 0.03 -0.10 -0.01 0.00 -0.03 0.04 0.00 -0.03 10 1 0.36 0.05 0.09 -0.13 -0.01 -0.10 -0.20 -0.04 -0.10 11 1 0.47 0.04 0.23 0.22 0.03 0.08 -0.15 -0.06 -0.07 12 1 0.05 0.02 0.10 -0.08 0.01 0.03 0.05 0.03 0.06 13 1 0.13 -0.03 0.12 -0.20 0.11 0.26 0.41 -0.03 -0.10 14 1 -0.09 -0.13 0.13 -0.23 -0.10 0.16 0.27 0.33 -0.01 15 16 -0.03 0.13 0.05 0.20 0.03 -0.06 0.02 0.01 0.03 16 8 -0.11 -0.29 -0.34 0.29 -0.11 0.15 0.01 -0.05 -0.02 17 8 -0.13 0.05 0.05 -0.23 -0.23 -0.03 -0.12 -0.09 0.07 18 1 0.06 -0.07 0.04 -0.15 0.35 -0.01 0.16 -0.34 -0.16 19 1 0.04 -0.17 0.15 -0.06 -0.15 0.22 -0.09 0.42 0.16 7 8 9 A A A Frequencies -- 349.0445 362.3192 394.3929 Red. masses -- 3.9295 4.6300 2.7058 Frc consts -- 0.2821 0.3581 0.2480 IR Inten -- 8.4801 12.1465 5.3251 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.03 0.11 0.16 0.03 -0.06 0.11 0.10 2 6 -0.11 -0.02 0.05 0.02 0.13 0.01 -0.06 0.12 0.06 3 6 -0.10 -0.04 0.00 0.05 0.07 -0.03 0.03 0.05 -0.02 4 6 -0.06 0.02 0.02 -0.17 -0.02 -0.13 0.16 -0.03 0.03 5 6 0.23 0.06 0.16 0.05 0.00 0.00 -0.07 -0.08 -0.02 6 6 -0.04 0.00 0.05 0.11 0.04 0.08 -0.08 0.01 0.04 7 6 0.04 -0.08 -0.02 0.11 0.16 -0.02 0.12 -0.03 -0.07 8 6 -0.09 0.12 0.03 -0.05 -0.11 0.00 -0.13 -0.07 0.02 9 1 -0.09 -0.05 0.06 0.21 0.10 -0.01 0.09 0.08 -0.08 10 1 -0.05 0.02 0.03 -0.51 -0.10 -0.30 0.42 -0.02 0.08 11 1 0.63 0.12 0.34 0.04 -0.04 0.01 -0.18 -0.16 -0.06 12 1 -0.14 -0.01 -0.04 0.05 0.03 0.05 -0.18 -0.04 0.08 13 1 0.16 -0.03 -0.05 0.14 0.17 -0.01 0.37 0.09 -0.20 14 1 0.03 0.17 -0.01 -0.29 -0.20 0.01 -0.37 -0.13 -0.05 15 16 0.01 -0.09 -0.03 -0.02 -0.14 0.11 0.00 -0.02 -0.05 16 8 0.00 0.08 0.00 -0.12 0.04 -0.12 0.03 0.00 0.04 17 8 0.12 0.04 -0.20 0.00 -0.07 -0.02 0.02 0.01 -0.01 18 1 0.04 -0.22 -0.03 0.08 0.15 -0.10 0.11 -0.33 -0.13 19 1 -0.18 0.23 0.05 0.12 -0.32 -0.04 0.03 -0.26 0.04 10 11 12 A A A Frequencies -- 445.6934 470.3879 529.7557 Red. masses -- 3.3172 3.8501 3.1623 Frc consts -- 0.3882 0.5019 0.5229 IR Inten -- 15.1753 4.2956 20.8793 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.01 0.21 0.01 -0.11 0.17 0.03 -0.02 0.05 2 6 0.08 -0.03 0.22 0.05 -0.04 -0.05 0.07 0.04 -0.13 3 6 -0.03 0.02 -0.02 -0.02 0.04 -0.14 0.00 0.14 0.04 4 6 -0.02 -0.04 -0.02 0.09 0.22 -0.07 -0.05 0.02 0.05 5 6 0.11 -0.01 -0.01 -0.12 0.12 0.05 -0.03 -0.01 0.18 6 6 0.04 -0.03 -0.06 -0.03 0.08 0.09 0.05 -0.09 0.12 7 6 0.00 0.05 -0.04 -0.08 -0.08 -0.01 0.01 -0.02 -0.01 8 6 0.02 0.03 -0.04 0.07 -0.02 -0.02 0.10 -0.02 -0.01 9 1 -0.03 0.04 -0.11 -0.05 -0.01 0.01 -0.05 0.12 0.04 10 1 -0.06 -0.05 -0.04 0.32 0.22 -0.01 -0.16 -0.07 -0.12 11 1 0.28 0.06 0.05 -0.21 0.01 0.03 -0.05 -0.03 0.17 12 1 -0.02 -0.04 -0.09 0.01 0.14 -0.06 0.01 -0.08 0.05 13 1 -0.24 0.09 -0.48 -0.13 -0.08 -0.06 0.23 -0.08 0.51 14 1 -0.08 0.12 -0.53 -0.02 0.06 -0.48 0.09 -0.04 0.06 15 16 -0.06 0.02 -0.10 0.04 -0.06 0.08 -0.05 -0.03 -0.14 16 8 -0.02 -0.03 0.02 -0.01 0.02 -0.03 0.01 -0.02 0.03 17 8 -0.12 -0.03 0.04 -0.05 -0.08 -0.13 -0.06 0.05 0.03 18 1 0.08 0.09 0.19 -0.13 -0.04 -0.13 -0.21 0.04 -0.58 19 1 0.06 0.01 0.21 0.18 -0.08 0.47 0.15 -0.06 0.02 13 14 15 A A A Frequencies -- 560.0070 609.6025 615.4022 Red. masses -- 2.6943 2.2234 1.6017 Frc consts -- 0.4978 0.4868 0.3574 IR Inten -- 8.0615 10.7714 7.3358 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.02 0.03 -0.05 -0.02 0.03 0.01 -0.02 0.10 2 6 -0.10 -0.06 0.01 -0.04 -0.02 0.01 0.03 -0.02 0.10 3 6 -0.11 -0.07 0.03 0.07 -0.09 0.00 0.03 -0.04 -0.03 4 6 0.07 -0.03 0.10 0.00 -0.02 -0.07 0.03 0.03 -0.06 5 6 -0.06 -0.02 -0.07 0.09 0.03 -0.12 0.02 0.02 -0.04 6 6 0.15 -0.02 -0.01 -0.03 0.12 -0.01 -0.01 0.06 0.01 7 6 0.05 0.11 -0.01 -0.05 -0.04 0.01 -0.02 -0.01 0.00 8 6 -0.08 0.05 0.03 -0.04 -0.01 0.01 0.00 -0.01 -0.01 9 1 -0.19 -0.08 0.00 0.00 -0.07 -0.11 0.07 -0.03 -0.02 10 1 0.32 0.04 0.26 -0.22 0.02 -0.06 0.06 0.05 -0.01 11 1 -0.27 0.02 -0.17 0.12 -0.02 -0.08 0.09 -0.02 0.00 12 1 0.17 -0.01 -0.02 -0.05 0.10 -0.01 -0.02 0.06 0.00 13 1 0.00 0.01 0.34 0.13 -0.09 0.45 0.11 -0.05 0.29 14 1 0.08 0.13 -0.07 -0.15 0.06 -0.38 0.11 -0.10 0.48 15 16 -0.01 -0.04 0.01 0.01 -0.03 -0.01 -0.02 0.04 0.00 16 8 -0.03 0.00 -0.03 0.02 0.00 0.00 -0.02 0.00 0.01 17 8 0.00 0.06 -0.08 0.03 0.10 0.14 0.00 -0.09 -0.03 18 1 -0.10 0.37 -0.36 -0.23 0.00 -0.44 -0.17 0.03 -0.39 19 1 -0.18 0.19 0.17 0.05 -0.07 0.40 -0.15 0.08 -0.60 16 17 18 A A A Frequencies -- 629.4290 699.5935 752.8095 Red. masses -- 2.6699 3.4263 4.6441 Frc consts -- 0.6232 0.9880 1.5507 IR Inten -- 58.1996 41.8687 4.2627 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.04 0.01 -0.02 0.02 0.12 -0.04 0.34 2 6 0.01 0.03 -0.01 -0.09 -0.03 -0.12 -0.11 0.07 -0.35 3 6 0.03 -0.02 0.04 0.08 -0.11 0.03 0.02 -0.03 0.02 4 6 -0.04 -0.03 0.06 0.06 0.02 -0.02 -0.05 -0.03 0.02 5 6 0.00 -0.02 0.02 0.04 0.02 0.01 0.00 0.00 -0.05 6 6 -0.04 -0.06 -0.08 0.13 0.15 0.23 -0.06 -0.07 -0.15 7 6 0.02 0.02 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.03 8 6 0.01 0.00 0.00 -0.05 -0.01 0.02 -0.02 0.00 0.03 9 1 0.20 -0.04 0.24 0.10 -0.14 0.12 0.05 -0.05 0.11 10 1 -0.02 -0.02 0.07 -0.27 0.01 -0.08 -0.09 0.00 0.06 11 1 0.11 0.09 0.04 -0.30 -0.21 -0.08 0.31 0.19 0.05 12 1 -0.02 -0.06 -0.02 0.25 0.13 0.34 -0.19 -0.05 -0.26 13 1 0.19 -0.02 0.32 -0.24 0.02 -0.33 -0.10 0.07 -0.41 14 1 -0.17 0.06 -0.47 0.03 0.01 0.05 0.09 -0.07 0.45 15 16 -0.04 0.12 0.02 -0.08 0.04 -0.10 0.01 0.02 0.03 16 8 -0.05 0.01 0.02 -0.04 -0.01 0.02 -0.01 0.00 0.00 17 8 0.11 -0.19 -0.07 0.09 -0.09 0.00 0.08 0.03 0.07 18 1 -0.10 0.02 -0.32 0.12 0.04 0.37 -0.03 -0.07 -0.06 19 1 0.17 -0.13 0.46 -0.08 0.04 0.14 -0.02 0.00 0.01 19 20 21 A A A Frequencies -- 819.6746 841.1189 860.3607 Red. masses -- 2.2646 3.9865 1.9118 Frc consts -- 0.8964 1.6617 0.8338 IR Inten -- 11.3625 4.9040 7.3575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.00 -0.07 -0.04 0.06 0.02 -0.10 -0.03 2 6 0.07 -0.04 -0.06 0.06 0.07 -0.04 -0.03 0.08 0.01 3 6 -0.08 -0.08 0.02 -0.08 0.13 0.11 0.01 0.13 0.01 4 6 -0.11 -0.07 0.01 0.03 -0.16 0.21 -0.08 -0.03 -0.03 5 6 -0.06 -0.03 -0.07 0.15 0.00 -0.19 -0.04 -0.02 -0.06 6 6 -0.06 0.13 0.10 0.04 0.13 0.01 0.09 0.03 0.02 7 6 0.02 0.08 0.00 -0.09 -0.08 0.03 -0.01 -0.11 -0.01 8 6 0.12 -0.04 -0.04 0.09 0.03 -0.02 -0.06 0.06 0.03 9 1 -0.14 -0.10 0.04 -0.03 0.15 0.08 0.22 0.17 0.02 10 1 0.51 0.09 0.37 -0.43 -0.12 0.16 0.51 0.01 0.13 11 1 0.48 -0.01 0.20 -0.31 0.09 -0.41 0.39 0.10 0.11 12 1 -0.07 0.07 0.23 0.04 0.11 0.09 0.34 0.06 0.12 13 1 0.16 0.15 -0.08 0.03 -0.03 -0.04 -0.30 -0.22 0.07 14 1 0.21 -0.01 -0.07 -0.11 -0.06 0.05 -0.27 -0.02 0.07 15 16 0.00 -0.01 -0.01 0.01 -0.02 0.02 -0.01 -0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 17 8 0.00 0.00 0.00 -0.08 -0.01 -0.15 0.03 -0.02 0.03 18 1 0.04 -0.05 0.02 -0.10 -0.27 -0.03 -0.01 0.15 0.05 19 1 0.13 -0.03 0.01 0.24 -0.17 -0.07 0.05 -0.08 -0.02 22 23 24 A A A Frequencies -- 930.1246 947.8034 965.3897 Red. masses -- 1.7853 1.5814 1.5878 Frc consts -- 0.9100 0.8370 0.8719 IR Inten -- 7.6536 4.3885 1.9327 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.04 0.00 0.01 -0.01 0.00 -0.01 2 6 -0.02 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.17 0.03 0.00 0.05 -0.01 0.03 -0.02 0.01 4 6 0.04 -0.03 0.02 -0.05 0.01 -0.04 0.12 0.03 0.05 5 6 -0.01 -0.04 -0.03 0.04 0.02 -0.01 -0.14 -0.01 -0.06 6 6 -0.07 0.07 0.00 0.11 -0.06 -0.02 0.06 -0.03 0.01 7 6 0.04 -0.01 -0.02 -0.12 0.05 0.05 -0.04 0.03 0.02 8 6 -0.04 -0.13 -0.01 -0.03 -0.06 0.00 -0.01 0.01 0.01 9 1 0.13 0.16 0.07 0.08 0.06 0.02 -0.03 -0.02 -0.01 10 1 -0.10 -0.16 -0.21 0.30 0.04 0.06 -0.49 -0.03 -0.16 11 1 0.16 -0.06 0.06 -0.14 0.09 -0.12 0.64 0.18 0.26 12 1 -0.13 0.03 0.03 0.25 -0.02 0.04 0.26 0.00 0.12 13 1 -0.13 -0.07 0.05 0.42 0.24 -0.13 0.17 0.10 -0.06 14 1 0.54 0.12 -0.12 0.24 0.06 -0.06 -0.04 0.00 -0.01 15 16 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.02 -0.02 0.00 0.02 -0.01 0.03 -0.03 0.01 -0.03 18 1 0.03 0.19 0.00 -0.10 -0.57 -0.03 -0.03 -0.22 -0.01 19 1 -0.42 0.40 0.18 -0.20 0.18 0.08 0.00 -0.01 -0.01 25 26 27 A A A Frequencies -- 1027.2538 1030.3186 1041.7880 Red. masses -- 3.5223 1.3596 1.3570 Frc consts -- 2.1900 0.8503 0.8678 IR Inten -- 105.0906 35.1285 108.5083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.02 0.01 -0.05 0.00 0.00 -0.01 2 6 -0.01 0.05 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.05 3 6 0.29 -0.11 0.15 -0.01 0.00 0.00 -0.02 0.01 0.01 4 6 -0.07 0.00 -0.02 0.00 0.01 0.00 0.01 0.01 -0.01 5 6 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 6 6 0.02 -0.07 0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.01 7 6 0.03 -0.03 0.01 0.06 -0.02 0.15 0.02 0.00 0.04 8 6 -0.03 -0.07 0.02 -0.01 0.01 -0.05 0.04 -0.02 0.15 9 1 0.52 0.07 -0.03 -0.02 0.00 0.00 -0.06 -0.03 0.11 10 1 0.13 0.27 0.45 -0.01 0.00 -0.01 0.00 -0.01 -0.04 11 1 0.09 0.07 0.03 -0.02 0.00 -0.01 -0.01 -0.04 -0.01 12 1 -0.17 -0.07 -0.10 0.06 -0.02 0.10 0.03 -0.02 0.08 13 1 -0.14 -0.06 -0.06 -0.24 0.08 -0.60 -0.07 0.03 -0.19 14 1 0.18 0.06 -0.15 0.05 -0.04 0.20 -0.19 0.10 -0.62 15 16 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.18 0.08 -0.15 0.00 0.00 0.00 0.01 0.00 0.01 18 1 -0.01 0.11 -0.05 -0.24 0.09 -0.61 -0.07 0.03 -0.19 19 1 -0.20 0.16 0.04 0.06 -0.04 0.20 -0.15 0.09 -0.63 28 29 30 A A A Frequencies -- 1069.4632 1076.7977 1086.3091 Red. masses -- 1.7455 4.2464 1.6093 Frc consts -- 1.1763 2.9010 1.1189 IR Inten -- 36.4122 180.1813 53.9502 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.03 -0.03 -0.04 -0.01 0.02 0.03 2 6 0.00 -0.02 0.01 -0.02 -0.03 0.00 0.01 0.03 0.00 3 6 -0.03 0.05 0.14 0.00 0.04 0.06 -0.01 -0.01 -0.07 4 6 0.03 0.07 -0.13 0.01 -0.03 -0.03 -0.02 0.03 0.03 5 6 0.05 0.00 -0.09 -0.03 -0.03 0.02 0.02 0.03 -0.01 6 6 -0.03 -0.08 0.00 0.06 0.07 0.02 -0.06 -0.05 -0.02 7 6 0.00 0.00 -0.02 -0.04 0.01 0.04 0.02 -0.01 -0.02 8 6 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 9 1 -0.24 -0.19 0.70 -0.15 -0.01 0.04 0.00 0.06 -0.26 10 1 0.03 0.11 -0.05 0.17 -0.18 -0.22 -0.14 0.15 0.19 11 1 0.05 -0.33 0.00 0.09 -0.20 0.11 -0.07 0.27 -0.12 12 1 -0.04 -0.21 0.37 -0.23 0.21 -0.65 0.27 -0.21 0.75 13 1 0.02 -0.01 0.06 0.10 0.08 -0.10 -0.05 -0.05 0.08 14 1 -0.05 -0.03 0.10 -0.13 -0.02 0.01 0.09 0.02 -0.02 15 16 0.01 0.00 0.00 0.17 0.02 -0.05 0.06 -0.01 -0.02 16 8 -0.01 0.00 0.00 -0.34 -0.04 0.11 -0.12 -0.01 0.04 17 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 18 1 0.03 0.01 0.05 -0.05 -0.19 -0.05 0.03 0.10 0.04 19 1 0.07 -0.05 0.10 0.06 -0.05 -0.02 -0.05 0.05 -0.01 31 32 33 A A A Frequencies -- 1115.4574 1146.6213 1192.3944 Red. masses -- 1.7668 1.1696 1.2257 Frc consts -- 1.2952 0.9060 1.0268 IR Inten -- 89.1146 1.9938 3.3363 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.02 -0.05 0.03 0.02 0.04 -0.02 -0.02 2 6 -0.02 -0.03 -0.01 0.00 -0.03 0.00 -0.01 -0.04 0.01 3 6 0.07 -0.03 0.04 0.07 -0.01 -0.03 -0.08 -0.03 -0.05 4 6 -0.01 -0.03 0.01 -0.02 -0.01 0.02 0.02 0.01 0.01 5 6 0.01 -0.03 0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 6 6 -0.11 0.10 -0.12 0.06 0.02 0.01 -0.01 0.01 0.01 7 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.01 8 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 9 1 0.08 -0.05 0.16 -0.25 -0.17 0.24 0.85 0.11 0.36 10 1 0.20 -0.28 -0.32 0.25 -0.29 -0.39 -0.01 -0.06 -0.09 11 1 -0.11 -0.08 0.05 -0.01 0.63 -0.17 -0.03 0.12 -0.04 12 1 0.72 0.24 0.21 -0.27 -0.13 0.13 -0.22 -0.10 0.12 13 1 0.13 0.07 0.02 -0.07 -0.04 0.02 0.06 0.04 -0.02 14 1 -0.07 -0.02 0.03 -0.02 -0.01 0.01 -0.02 0.00 0.01 15 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 -0.05 0.03 -0.04 -0.01 0.00 -0.01 -0.01 0.04 0.01 18 1 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 -0.05 -0.01 19 1 0.04 -0.04 0.00 0.01 -0.01 0.00 0.09 -0.08 -0.04 34 35 36 A A A Frequencies -- 1198.3073 1230.0158 1262.9685 Red. masses -- 1.9582 2.0935 1.8208 Frc consts -- 1.6567 1.8661 1.7112 IR Inten -- 21.0211 8.1469 42.6255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.06 0.04 -0.04 0.03 0.03 0.00 -0.01 0.00 2 6 0.07 0.17 0.02 0.02 0.08 -0.02 -0.02 -0.06 -0.01 3 6 -0.09 -0.09 -0.07 -0.14 -0.10 0.21 -0.02 0.03 0.04 4 6 0.02 -0.02 -0.01 0.04 0.05 -0.07 0.02 -0.01 -0.05 5 6 -0.01 -0.03 0.02 -0.01 0.04 -0.01 0.04 0.02 -0.07 6 6 0.05 -0.02 -0.01 0.04 -0.03 -0.02 -0.13 -0.11 0.16 7 6 0.02 -0.05 -0.01 0.01 -0.02 -0.01 0.02 0.02 -0.01 8 6 0.01 -0.07 -0.02 0.03 -0.02 -0.01 0.01 0.02 0.00 9 1 0.04 -0.22 0.57 0.19 0.23 -0.59 0.06 0.06 -0.02 10 1 -0.08 0.03 0.06 0.22 -0.27 -0.51 0.00 0.02 -0.01 11 1 -0.01 0.03 -0.01 0.00 0.05 -0.02 -0.02 0.53 -0.22 12 1 0.41 0.23 -0.34 0.01 -0.05 0.06 0.41 0.28 -0.42 13 1 -0.21 -0.13 0.06 -0.12 -0.07 0.04 0.22 0.12 -0.08 14 1 0.30 0.06 -0.05 0.20 0.05 -0.06 -0.07 -0.02 0.01 15 16 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 16 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.00 0.03 0.02 0.01 -0.02 -0.02 0.01 -0.01 0.01 18 1 0.00 0.11 0.01 0.00 0.00 0.00 0.04 0.29 0.04 19 1 -0.10 0.11 0.04 0.07 -0.06 0.00 0.04 -0.04 -0.01 37 38 39 A A A Frequencies -- 1311.3132 1313.6380 1330.6781 Red. masses -- 2.1591 2.4623 1.2070 Frc consts -- 2.1874 2.5034 1.2592 IR Inten -- 13.8107 7.5075 18.7043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.06 0.04 0.15 -0.10 -0.07 -0.07 -0.01 0.02 2 6 -0.03 -0.07 0.00 0.08 0.17 0.01 0.03 -0.01 -0.01 3 6 0.05 0.00 -0.08 -0.01 -0.08 -0.04 -0.02 -0.01 0.01 4 6 -0.07 0.03 0.16 -0.04 0.01 0.09 0.01 0.00 -0.01 5 6 0.02 0.13 -0.11 0.02 0.09 -0.08 -0.01 -0.01 0.02 6 6 0.03 -0.10 0.02 -0.10 -0.04 0.09 0.05 0.02 -0.04 7 6 0.02 -0.02 -0.01 -0.02 0.01 0.01 -0.02 -0.05 0.00 8 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.04 -0.01 -0.01 9 1 0.10 0.00 0.00 -0.12 -0.11 0.05 0.07 0.03 -0.03 10 1 0.19 -0.29 -0.35 0.15 -0.26 -0.32 -0.01 0.02 0.02 11 1 0.07 -0.62 0.14 0.00 -0.14 0.00 0.00 -0.04 0.02 12 1 0.16 0.00 -0.06 -0.12 -0.03 0.02 -0.07 -0.05 0.06 13 1 0.09 0.04 -0.04 0.01 0.00 0.00 0.46 0.17 -0.16 14 1 0.16 0.05 -0.03 -0.34 -0.12 0.07 -0.39 -0.16 0.08 15 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.02 0.29 0.04 0.00 -0.25 -0.03 -0.01 0.57 0.08 19 1 0.16 -0.20 -0.09 -0.39 0.47 0.18 -0.24 0.33 0.12 40 41 42 A A A Frequencies -- 1350.2317 1734.2392 1790.8124 Red. masses -- 1.4356 8.5849 9.7840 Frc consts -- 1.5421 15.2126 18.4871 IR Inten -- 48.4433 12.5754 9.0694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.04 0.00 -0.02 0.00 0.37 0.53 -0.08 2 6 0.01 -0.11 -0.02 0.01 0.01 0.00 -0.24 0.00 0.07 3 6 -0.01 0.02 0.01 0.02 -0.04 0.00 0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.17 0.52 0.21 0.00 0.01 0.00 5 6 0.00 0.00 -0.01 0.15 -0.55 -0.12 -0.01 -0.02 0.00 6 6 0.01 -0.03 0.00 -0.01 0.05 0.01 -0.05 -0.02 0.02 7 6 0.05 0.04 -0.01 0.00 0.01 0.00 -0.28 -0.43 0.06 8 6 0.07 0.00 -0.02 -0.01 0.00 0.00 0.20 -0.05 -0.06 9 1 0.15 0.06 -0.04 0.07 0.09 -0.19 -0.02 -0.03 -0.01 10 1 0.00 0.01 0.00 0.05 0.22 -0.22 0.00 0.01 -0.01 11 1 0.01 -0.04 0.01 0.11 -0.02 -0.30 0.00 0.02 0.00 12 1 0.16 0.06 -0.07 0.07 0.08 -0.22 0.10 0.04 -0.05 13 1 -0.47 -0.17 0.16 0.00 0.01 0.00 0.10 -0.25 -0.08 14 1 -0.51 -0.21 0.10 0.00 0.00 0.00 -0.01 -0.12 -0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 -0.01 0.01 -0.01 0.00 0.00 0.00 18 1 0.02 -0.37 -0.06 0.00 -0.01 0.00 -0.26 0.01 0.10 19 1 -0.22 0.34 0.12 0.00 0.00 0.00 0.08 0.08 -0.01 43 44 45 A A A Frequencies -- 1804.9225 2706.4291 2719.9355 Red. masses -- 9.9179 1.0677 1.0705 Frc consts -- 19.0364 4.6078 4.6663 IR Inten -- 0.7895 56.4639 41.6985 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.60 -0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 -0.02 0.01 0.02 -0.07 -0.02 0.00 0.00 0.00 4 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.02 -0.06 -0.02 7 6 -0.09 -0.16 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 8 6 -0.47 0.13 0.15 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.09 0.02 -0.02 -0.26 0.91 0.27 0.01 -0.05 -0.01 10 1 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 11 1 -0.01 0.01 0.01 -0.01 0.01 0.02 0.05 -0.03 -0.10 12 1 0.03 0.05 -0.01 -0.01 0.04 0.02 -0.28 0.85 0.30 13 1 0.00 -0.10 -0.01 0.00 0.00 0.00 0.06 -0.21 -0.05 14 1 -0.09 0.26 0.07 0.03 -0.08 -0.02 0.01 -0.02 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.00 0.03 0.01 0.00 0.00 0.17 0.01 -0.07 19 1 -0.21 -0.19 0.03 -0.05 -0.03 0.01 -0.03 -0.02 0.00 46 47 48 A A A Frequencies -- 2723.7965 2728.9399 2756.4224 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7974 4.8032 IR Inten -- 86.1068 70.5905 107.4690 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 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 -0.03 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.06 6 6 0.00 0.01 0.00 0.01 -0.02 -0.01 0.00 -0.01 -0.01 7 6 -0.01 0.01 0.01 0.06 -0.04 -0.03 0.00 0.00 0.00 8 6 0.03 0.08 0.01 0.00 0.02 0.00 0.00 0.00 0.00 9 1 0.02 -0.10 -0.03 0.01 -0.03 -0.01 0.00 0.00 0.00 10 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.04 0.34 -0.22 11 1 -0.01 0.00 0.01 0.02 -0.01 -0.04 -0.38 0.22 0.79 12 1 0.03 -0.09 -0.03 -0.08 0.25 0.09 -0.03 0.09 0.03 13 1 0.03 -0.11 -0.03 -0.17 0.59 0.14 0.00 -0.01 0.00 14 1 0.22 -0.60 -0.16 0.05 -0.13 -0.04 0.00 0.01 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 0.13 0.01 -0.05 -0.64 -0.05 0.25 -0.02 0.00 0.01 19 1 -0.55 -0.43 0.07 -0.11 -0.08 0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.3656 2781.2454 2789.7414 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8371 IR Inten -- 153.5463 176.6894 145.0098 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.03 -0.05 0.01 8 6 -0.01 0.00 0.00 0.05 -0.02 -0.02 -0.03 0.01 0.01 9 1 -0.02 0.05 0.02 -0.01 0.03 0.01 0.01 -0.02 -0.01 10 1 0.08 0.76 -0.49 0.01 0.06 -0.04 -0.01 -0.06 0.04 11 1 0.16 -0.09 -0.34 0.01 -0.01 -0.02 -0.02 0.01 0.05 12 1 0.02 -0.06 -0.02 0.00 0.01 0.00 -0.01 0.04 0.01 13 1 -0.01 0.03 0.01 -0.11 0.32 0.09 -0.21 0.58 0.16 14 1 0.02 -0.07 -0.02 -0.17 0.59 0.15 0.09 -0.31 -0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.00 -0.01 0.29 0.00 -0.12 0.56 0.00 -0.22 19 1 0.06 0.05 -0.01 -0.45 -0.39 0.05 0.25 0.21 -0.03 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 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 -- 1083.966441841.383522089.07007 X 0.99940 0.01031 -0.03313 Y -0.01006 0.99992 0.00782 Z 0.03320 -0.00749 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07990 0.04704 0.04146 Rotational constants (GHZ): 1.66494 0.98010 0.86390 Zero-point vibrational energy 353087.6 (Joules/Mol) 84.38995 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.51 165.05 249.03 312.35 415.13 (Kelvin) 432.17 502.20 521.30 567.44 641.25 676.78 762.20 805.72 877.08 885.43 905.61 1006.56 1083.12 1179.33 1210.18 1237.87 1338.24 1363.68 1388.98 1477.99 1482.40 1498.90 1538.72 1549.27 1562.95 1604.89 1649.73 1715.59 1724.09 1769.72 1817.13 1886.68 1890.03 1914.55 1942.68 2495.18 2576.58 2596.88 3893.94 3913.38 3918.93 3926.33 3965.87 3990.25 4001.59 4013.81 Zero-point correction= 0.134484 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145023 Thermal correction to Gibbs Free Energy= 0.099698 Sum of electronic and zero-point Energies= 0.100396 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110935 Sum of electronic and thermal Free Energies= 0.065610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.411 37.982 95.394 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.020 24.317 Vibration 1 0.597 1.973 4.408 Vibration 2 0.608 1.937 3.188 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.171 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.983 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.736 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.011 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138760D-45 -45.857736 -105.591339 Total V=0 0.100104D+17 16.000453 36.842405 Vib (Bot) 0.221742D-59 -59.654153 -137.358763 Vib (Bot) 1 0.335613D+01 0.525839 1.210790 Vib (Bot) 2 0.178356D+01 0.251289 0.578614 Vib (Bot) 3 0.116316D+01 0.065638 0.151136 Vib (Bot) 4 0.912259D+00 -0.039882 -0.091831 Vib (Bot) 5 0.663309D+00 -0.178284 -0.410514 Vib (Bot) 6 0.633001D+00 -0.198596 -0.457283 Vib (Bot) 7 0.528912D+00 -0.276617 -0.636933 Vib (Bot) 8 0.505099D+00 -0.296624 -0.683001 Vib (Bot) 9 0.453773D+00 -0.343161 -0.790158 Vib (Bot) 10 0.386107D+00 -0.413293 -0.951641 Vib (Bot) 11 0.358468D+00 -0.445549 -1.025915 Vib (Bot) 12 0.301961D+00 -0.520050 -1.197459 Vib (Bot) 13 0.277535D+00 -0.556683 -1.281809 Vib (Bot) 14 0.242524D+00 -0.615245 -1.416655 Vib (Bot) 15 0.238787D+00 -0.621990 -1.432185 Vib (V=0) 0.159969D+03 2.204036 5.074981 Vib (V=0) 1 0.389318D+01 0.590304 1.359225 Vib (V=0) 2 0.235232D+01 0.371497 0.855403 Vib (V=0) 3 0.176607D+01 0.247008 0.568756 Vib (V=0) 4 0.154030D+01 0.187604 0.431975 Vib (V=0) 5 0.133065D+01 0.124064 0.285667 Vib (V=0) 6 0.130665D+01 0.116161 0.267470 Vib (V=0) 7 0.122784D+01 0.089141 0.205255 Vib (V=0) 8 0.121072D+01 0.083044 0.191216 Vib (V=0) 9 0.117521D+01 0.070116 0.161448 Vib (V=0) 10 0.113173D+01 0.053741 0.123744 Vib (V=0) 11 0.111522D+01 0.047362 0.109054 Vib (V=0) 12 0.108411D+01 0.035072 0.080756 Vib (V=0) 13 0.107186D+01 0.030139 0.069397 Vib (V=0) 14 0.105571D+01 0.023546 0.054217 Vib (V=0) 15 0.105409D+01 0.022879 0.052681 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730976D+06 5.863903 13.502136 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029951 0.000037867 -0.000007167 2 6 0.000037664 -0.000040954 0.000011825 3 6 -0.000018463 0.000010596 0.000013524 4 6 -0.000011339 -0.000011626 0.000008174 5 6 0.000022551 0.000020690 -0.000008551 6 6 -0.000003025 -0.000023905 0.000035551 7 6 0.000021089 -0.000023502 0.000012134 8 6 -0.000027397 0.000009589 -0.000009016 9 1 0.000015859 -0.000000626 -0.000003037 10 1 -0.000010143 0.000010238 -0.000004144 11 1 0.000011322 -0.000002380 0.000009397 12 1 0.000000726 -0.000005689 -0.000015550 13 1 -0.000004594 -0.000005293 -0.000003758 14 1 0.000001527 -0.000002803 0.000000464 15 16 0.000006899 0.000003307 -0.000023703 16 8 0.000022651 -0.000002541 0.000001407 17 8 -0.000033444 0.000015940 -0.000020409 18 1 -0.000005768 0.000005349 -0.000001715 19 1 0.000003836 0.000005741 0.000004575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040954 RMS 0.000016558 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030339 RMS 0.000009119 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00237 0.00775 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02931 Eigenvalues --- 0.03439 0.03847 0.04409 0.04495 0.04932 Eigenvalues --- 0.05571 0.05671 0.08164 0.08477 0.08556 Eigenvalues --- 0.08652 0.09526 0.09725 0.09957 0.10556 Eigenvalues --- 0.10640 0.10684 0.13682 0.14406 0.14870 Eigenvalues --- 0.15879 0.16368 0.19898 0.25077 0.25900 Eigenvalues --- 0.26171 0.26821 0.26903 0.27139 0.27829 Eigenvalues --- 0.28046 0.28223 0.30540 0.32660 0.34458 Eigenvalues --- 0.36094 0.43424 0.48656 0.64699 0.77178 Eigenvalues --- 0.78148 Angle between quadratic step and forces= 65.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038503 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80683 0.00001 0.00000 0.00009 0.00009 2.80692 R2 2.84738 -0.00001 0.00000 -0.00010 -0.00010 2.84728 R3 2.52443 0.00001 0.00000 0.00002 0.00002 2.52445 R4 2.89133 0.00002 0.00000 0.00002 0.00002 2.89135 R5 2.51885 -0.00002 0.00000 -0.00005 -0.00005 2.51880 R6 2.84939 0.00000 0.00000 -0.00002 -0.00002 2.84936 R7 2.09377 0.00002 0.00000 0.00006 0.00006 2.09383 R8 2.73366 0.00002 0.00000 0.00007 0.00007 2.73373 R9 2.53825 -0.00003 0.00000 -0.00002 -0.00002 2.53823 R10 2.04076 0.00000 0.00000 0.00001 0.00001 2.04077 R11 2.82295 0.00002 0.00000 0.00002 0.00002 2.82298 R12 2.04812 0.00000 0.00000 -0.00001 -0.00001 2.04811 R13 2.08749 0.00000 0.00000 -0.00003 -0.00003 2.08746 R14 3.55420 0.00003 0.00000 0.00023 0.00023 3.55444 R15 2.04050 0.00000 0.00000 0.00002 0.00002 2.04051 R16 2.04237 -0.00001 0.00000 -0.00003 -0.00003 2.04233 R17 2.04358 0.00000 0.00000 0.00001 0.00001 2.04359 R18 2.04390 0.00000 0.00000 -0.00001 -0.00001 2.04388 R19 2.75195 -0.00001 0.00000 -0.00001 -0.00001 2.75194 R20 3.20689 -0.00003 0.00000 -0.00017 -0.00017 3.20672 A1 1.96574 0.00000 0.00000 0.00005 0.00005 1.96579 A2 2.17920 -0.00003 0.00000 -0.00022 -0.00022 2.17898 A3 2.13818 0.00003 0.00000 0.00018 0.00018 2.13835 A4 1.95372 -0.00001 0.00000 -0.00008 -0.00008 1.95365 A5 2.19299 -0.00001 0.00000 -0.00003 -0.00003 2.19296 A6 2.13645 0.00002 0.00000 0.00011 0.00011 2.13655 A7 1.89170 0.00000 0.00000 -0.00005 -0.00005 1.89165 A8 1.99794 0.00000 0.00000 0.00000 0.00000 1.99794 A9 1.85253 0.00000 0.00000 0.00004 0.00004 1.85256 A10 2.00650 0.00000 0.00000 0.00005 0.00005 2.00654 A11 1.90234 0.00000 0.00000 0.00001 0.00001 1.90235 A12 1.80291 0.00000 0.00000 -0.00004 -0.00004 1.80287 A13 2.00906 0.00000 0.00000 0.00003 0.00003 2.00909 A14 2.07893 0.00001 0.00000 0.00010 0.00010 2.07902 A15 2.19480 -0.00001 0.00000 -0.00013 -0.00013 2.19467 A16 2.02699 0.00000 0.00000 -0.00001 -0.00001 2.02699 A17 2.18577 -0.00001 0.00000 -0.00009 -0.00009 2.18568 A18 2.06972 0.00001 0.00000 0.00010 0.00010 2.06983 A19 1.94061 0.00000 0.00000 0.00003 0.00003 1.94064 A20 1.98302 0.00000 0.00000 0.00003 0.00003 1.98305 A21 1.79834 0.00001 0.00000 0.00005 0.00005 1.79838 A22 1.97842 0.00001 0.00000 0.00018 0.00018 1.97860 A23 1.82095 -0.00001 0.00000 -0.00015 -0.00015 1.82079 A24 1.92671 0.00000 0.00000 -0.00018 -0.00018 1.92654 A25 2.15881 0.00000 0.00000 0.00003 0.00003 2.15884 A26 2.15423 0.00000 0.00000 0.00003 0.00003 2.15426 A27 1.97012 -0.00001 0.00000 -0.00005 -0.00005 1.97007 A28 2.15400 0.00000 0.00000 0.00002 0.00002 2.15403 A29 2.15693 0.00000 0.00000 0.00003 0.00003 2.15696 A30 1.97225 0.00000 0.00000 -0.00005 -0.00005 1.97219 A31 1.86122 0.00001 0.00000 0.00009 0.00009 1.86131 A32 1.68751 0.00000 0.00000 -0.00002 -0.00002 1.68749 A33 1.94769 -0.00002 0.00000 -0.00033 -0.00033 1.94737 A34 2.04349 0.00000 0.00000 0.00004 0.00004 2.04353 D1 -0.10841 0.00000 0.00000 -0.00038 -0.00038 -0.10879 D2 3.02544 0.00000 0.00000 -0.00051 -0.00051 3.02493 D3 3.02079 0.00000 0.00000 -0.00045 -0.00045 3.02035 D4 -0.12854 0.00000 0.00000 -0.00058 -0.00058 -0.12912 D5 -0.78931 0.00000 0.00000 0.00027 0.00027 -0.78904 D6 -3.04624 -0.00001 0.00000 -0.00003 -0.00003 -3.04627 D7 1.15220 0.00000 0.00000 0.00013 0.00013 1.15233 D8 2.36434 0.00000 0.00000 0.00034 0.00034 2.36468 D9 0.10741 0.00000 0.00000 0.00004 0.00004 0.10745 D10 -1.97734 0.00000 0.00000 0.00021 0.00021 -1.97713 D11 3.13552 0.00000 0.00000 0.00018 0.00018 3.13570 D12 0.00186 0.00000 0.00000 0.00007 0.00007 0.00194 D13 -0.01964 0.00000 0.00000 0.00010 0.00010 -0.01953 D14 3.12990 0.00000 0.00000 0.00000 0.00000 3.12989 D15 0.94687 0.00000 0.00000 0.00025 0.00025 0.94712 D16 -3.07109 0.00000 0.00000 0.00027 0.00027 -3.07082 D17 -1.09438 0.00000 0.00000 0.00024 0.00024 -1.09414 D18 -2.18727 0.00000 0.00000 0.00038 0.00038 -2.18690 D19 0.07795 0.00000 0.00000 0.00040 0.00040 0.07835 D20 2.05466 0.00000 0.00000 0.00037 0.00037 2.05503 D21 3.13980 0.00000 0.00000 -0.00006 -0.00006 3.13974 D22 -0.00090 -0.00001 0.00000 -0.00017 -0.00017 -0.00107 D23 -0.01029 0.00000 0.00000 -0.00021 -0.00021 -0.01050 D24 3.13219 -0.00001 0.00000 -0.00032 -0.00032 3.13187 D25 -0.91322 0.00000 0.00000 0.00003 0.00003 -0.91319 D26 2.25690 0.00000 0.00000 0.00022 0.00022 2.25712 D27 3.10949 0.00000 0.00000 0.00004 0.00004 3.10953 D28 -0.00357 0.00000 0.00000 0.00022 0.00022 -0.00335 D29 1.09573 0.00000 0.00000 0.00006 0.00006 1.09579 D30 -2.01733 0.00001 0.00000 0.00024 0.00024 -2.01709 D31 1.10885 0.00000 0.00000 0.00031 0.00031 1.10916 D32 -0.92526 0.00000 0.00000 0.00034 0.00034 -0.92492 D33 -3.06652 0.00000 0.00000 0.00030 0.00030 -3.06622 D34 -0.00152 0.00000 0.00000 -0.00015 -0.00015 -0.00167 D35 -3.10222 0.00000 0.00000 -0.00030 -0.00030 -3.10252 D36 3.10936 0.00000 0.00000 -0.00034 -0.00034 3.10901 D37 0.00866 0.00000 0.00000 -0.00050 -0.00050 0.00817 D38 0.88456 0.00000 0.00000 0.00003 0.00003 0.88459 D39 -3.13926 0.00001 0.00000 0.00025 0.00025 -3.13901 D40 -1.04248 0.00000 0.00000 0.00004 0.00004 -1.04244 D41 -2.29507 0.00000 0.00000 0.00017 0.00017 -2.29490 D42 -0.03571 0.00001 0.00000 0.00039 0.00039 -0.03532 D43 2.06108 0.00000 0.00000 0.00018 0.00018 2.06125 D44 -3.02742 0.00001 0.00000 0.00062 0.00062 -3.02680 D45 -1.02120 0.00000 0.00000 0.00028 0.00028 -1.02091 D46 -0.99870 0.00001 0.00000 0.00061 0.00061 -0.99809 D47 1.00752 0.00000 0.00000 0.00028 0.00028 1.00780 D48 1.13246 0.00001 0.00000 0.00065 0.00065 1.13311 D49 3.13868 0.00000 0.00000 0.00031 0.00031 3.13900 D50 -0.06785 0.00000 0.00000 -0.00043 -0.00043 -0.06828 D51 1.86746 0.00001 0.00000 -0.00043 -0.00043 1.86703 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001655 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-4.529955D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4853 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5068 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3359 -DE/DX = 0.0 ! ! R4 R(2,3) 1.53 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3329 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5078 -DE/DX = 0.0 ! ! R7 R(3,9) 1.108 -DE/DX = 0.0 ! ! R8 R(3,17) 1.4466 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3432 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0799 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4938 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0838 -DE/DX = 0.0 ! ! R13 R(6,12) 1.1047 -DE/DX = 0.0 ! ! R14 R(6,15) 1.8808 -DE/DX = 0.0 ! ! R15 R(7,13) 1.0798 -DE/DX = 0.0 ! ! R16 R(7,18) 1.0808 -DE/DX = 0.0 ! ! R17 R(8,14) 1.0814 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0816 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4563 -DE/DX = 0.0 ! ! R20 R(15,17) 1.697 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.6286 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.859 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.5084 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.9401 -DE/DX = 0.0 ! ! A5 A(1,2,8) 125.649 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.4094 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.3862 -DE/DX = 0.0 ! ! A8 A(2,3,9) 114.4736 -DE/DX = 0.0 ! ! A9 A(2,3,17) 106.1419 -DE/DX = 0.0 ! ! A10 A(4,3,9) 114.9638 -DE/DX = 0.0 ! ! A11 A(4,3,17) 108.9959 -DE/DX = 0.0 ! ! A12 A(9,3,17) 103.2993 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.1108 -DE/DX = 0.0 ! ! A14 A(3,4,10) 119.1137 -DE/DX = 0.0 ! ! A15 A(5,4,10) 125.7528 -DE/DX = 0.0 ! ! A16 A(4,5,6) 116.1382 -DE/DX = 0.0 ! ! A17 A(4,5,11) 125.2354 -DE/DX = 0.0 ! ! A18 A(6,5,11) 118.5864 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.1886 -DE/DX = 0.0 ! ! A20 A(1,6,12) 113.6186 -DE/DX = 0.0 ! ! A21 A(1,6,15) 103.0371 -DE/DX = 0.0 ! ! A22 A(5,6,12) 113.3549 -DE/DX = 0.0 ! ! A23 A(5,6,15) 104.3325 -DE/DX = 0.0 ! ! A24 A(12,6,15) 110.3925 -DE/DX = 0.0 ! ! A25 A(1,7,13) 123.6908 -DE/DX = 0.0 ! ! A26 A(1,7,18) 123.4282 -DE/DX = 0.0 ! ! A27 A(13,7,18) 112.8796 -DE/DX = 0.0 ! ! A28 A(2,8,14) 123.4153 -DE/DX = 0.0 ! ! A29 A(2,8,19) 123.5832 -DE/DX = 0.0 ! ! A30 A(14,8,19) 113.0014 -DE/DX = 0.0 ! ! A31 A(6,15,16) 106.6402 -DE/DX = 0.0 ! ! A32 A(6,15,17) 96.687 -DE/DX = 0.0 ! ! A33 A(16,15,17) 111.5946 -DE/DX = 0.0 ! ! A34 A(3,17,15) 117.0835 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -6.2115 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 173.3452 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 173.0786 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -7.3647 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -45.2242 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -174.5366 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) 66.0162 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 135.4666 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 6.1542 -DE/DX = 0.0 ! ! D10 D(7,1,6,15) -113.293 -DE/DX = 0.0 ! ! D11 D(2,1,7,13) 179.6519 -DE/DX = 0.0 ! ! D12 D(2,1,7,18) 0.1068 -DE/DX = 0.0 ! ! D13 D(6,1,7,13) -1.1251 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 179.3298 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 54.2518 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -175.9604 -DE/DX = 0.0 ! ! D17 D(1,2,3,17) -62.7032 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -125.3216 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 4.4663 -DE/DX = 0.0 ! ! D20 D(8,2,3,17) 117.7235 -DE/DX = 0.0 ! ! D21 D(1,2,8,14) 179.8973 -DE/DX = 0.0 ! ! D22 D(1,2,8,19) -0.0517 -DE/DX = 0.0 ! ! D23 D(3,2,8,14) -0.5897 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) 179.4612 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -52.3236 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 129.3109 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 178.1608 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.2047 -DE/DX = 0.0 ! ! D29 D(17,3,4,5) 62.7808 -DE/DX = 0.0 ! ! D30 D(17,3,4,10) -115.5847 -DE/DX = 0.0 ! ! D31 D(2,3,17,15) 63.5325 -DE/DX = 0.0 ! ! D32 D(4,3,17,15) -53.0132 -DE/DX = 0.0 ! ! D33 D(9,3,17,15) -175.6986 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -0.0872 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) -177.744 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) 178.1532 -DE/DX = 0.0 ! ! D37 D(10,4,5,11) 0.4964 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.6817 -DE/DX = 0.0 ! ! D39 D(4,5,6,12) -179.8663 -DE/DX = 0.0 ! ! D40 D(4,5,6,15) -59.7295 -DE/DX = 0.0 ! ! D41 D(11,5,6,1) -131.4979 -DE/DX = 0.0 ! ! D42 D(11,5,6,12) -2.0458 -DE/DX = 0.0 ! ! D43 D(11,5,6,15) 118.091 -DE/DX = 0.0 ! ! D44 D(1,6,15,16) -173.4583 -DE/DX = 0.0 ! ! D45 D(1,6,15,17) -58.5103 -DE/DX = 0.0 ! ! D46 D(5,6,15,16) -57.2215 -DE/DX = 0.0 ! ! D47 D(5,6,15,17) 57.7265 -DE/DX = 0.0 ! ! D48 D(12,6,15,16) 64.8854 -DE/DX = 0.0 ! ! D49 D(12,6,15,17) 179.8334 -DE/DX = 0.0 ! ! D50 D(6,15,17,3) -3.8875 -DE/DX = 0.0 ! ! 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THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 14:26:08 2018.