Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10076. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product _min_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -3.28852 -0.70509 -0.00096 C -1.91572 -0.70509 -0.00096 C -1.19378 0.52003 -0.00096 C -1.91165 1.74389 -0.00059 C -3.33307 1.71452 -0.00044 C -4.00457 0.51655 -0.00073 H 0.55325 0.00677 -0.86404 H -3.84925 -1.65144 -0.00104 H -1.35093 -1.64942 -0.00119 C 0.22795 0.54957 -0.00123 C -1.1889 2.96862 -0.00048 H -3.88031 2.66898 -0.00036 H -5.10421 0.49018 -0.00063 H -1.50265 3.51817 0.86234 O 0.18396 2.96869 -0.00075 O 1.08869 1.05361 1.23522 S 0.89997 1.7468 -0.00121 H -1.50299 3.51853 -0.86294 H 0.55357 0.00656 0.86134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,9) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,10) 1.422 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,11) 1.4221 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,12) 1.1002 estimate D2E/DX2 ! ! R12 R(6,13) 1.1 estimate D2E/DX2 ! ! R13 R(7,10) 1.07 estimate D2E/DX2 ! ! R14 R(10,17) 1.3729 estimate D2E/DX2 ! ! R15 R(10,19) 1.07 estimate D2E/DX2 ! ! R16 R(11,14) 1.07 estimate D2E/DX2 ! ! R17 R(11,15) 1.3729 estimate D2E/DX2 ! ! R18 R(11,18) 1.07 estimate D2E/DX2 ! ! R19 R(15,17) 1.4162 estimate D2E/DX2 ! ! R20 R(16,17) 1.43 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.2037 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.73 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.6457 estimate D2E/DX2 ! ! A19 A(3,10,7) 107.0714 estimate D2E/DX2 ! ! A20 A(3,10,17) 120.4968 estimate D2E/DX2 ! ! A21 A(3,10,19) 107.0714 estimate D2E/DX2 ! ! A22 A(7,10,17) 107.0714 estimate D2E/DX2 ! ! A23 A(7,10,19) 107.4624 estimate D2E/DX2 ! ! A24 A(17,10,19) 107.0714 estimate D2E/DX2 ! ! A25 A(4,11,14) 107.0591 estimate D2E/DX2 ! ! A26 A(4,11,15) 120.5491 estimate D2E/DX2 ! ! A27 A(4,11,18) 107.0591 estimate D2E/DX2 ! ! A28 A(14,11,15) 107.0591 estimate D2E/DX2 ! ! A29 A(14,11,18) 107.454 estimate D2E/DX2 ! ! A30 A(15,11,18) 107.0591 estimate D2E/DX2 ! ! A31 A(11,15,17) 120.3669 estimate D2E/DX2 ! ! A32 A(10,17,15) 120.3239 estimate D2E/DX2 ! ! A33 A(10,17,16) 69.0164 estimate D2E/DX2 ! ! A34 A(15,17,16) 118.991 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9971 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9936 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.9875 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.0011 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.9947 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 57.5026 estimate D2E/DX2 ! ! D18 D(2,3,10,17) -179.9995 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -57.5017 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -122.502 estimate D2E/DX2 ! ! D21 D(4,3,10,17) -0.0042 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 122.4937 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.9878 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 179.9916 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 0.0078 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -122.5072 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 0.0014 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 122.5101 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 57.4972 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -179.9942 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -57.4856 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.999 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.9938 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.0156 estimate D2E/DX2 ! ! D37 D(3,10,17,15) 0.0084 estimate D2E/DX2 ! ! D38 D(3,10,17,16) 112.1589 estimate D2E/DX2 ! ! D39 D(7,10,17,15) 122.5063 estimate D2E/DX2 ! ! D40 D(7,10,17,16) -125.3433 estimate D2E/DX2 ! ! D41 D(19,10,17,15) -122.4894 estimate D2E/DX2 ! ! D42 D(19,10,17,16) -10.339 estimate D2E/DX2 ! ! D43 D(4,11,15,17) 0.0027 estimate D2E/DX2 ! ! D44 D(14,11,15,17) 122.5114 estimate D2E/DX2 ! ! D45 D(18,11,15,17) -122.5059 estimate D2E/DX2 ! ! D46 D(11,15,17,10) -0.0078 estimate D2E/DX2 ! ! D47 D(11,15,17,16) -81.37 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.288521 -0.705094 -0.000964 2 6 0 -1.915720 -0.705094 -0.000964 3 6 0 -1.193782 0.520027 -0.000964 4 6 0 -1.911652 1.743893 -0.000594 5 6 0 -3.333068 1.714520 -0.000440 6 6 0 -4.004573 0.516545 -0.000730 7 1 0 0.553245 0.006770 -0.864041 8 1 0 -3.849252 -1.651440 -0.001044 9 1 0 -1.350931 -1.649416 -0.001192 10 6 0 0.227945 0.549570 -0.001227 11 6 0 -1.188902 2.968619 -0.000479 12 1 0 -3.880309 2.668976 -0.000358 13 1 0 -5.104210 0.490178 -0.000628 14 1 0 -1.502651 3.518167 0.862341 15 8 0 0.183959 2.968687 -0.000752 16 8 0 1.088690 1.053606 1.235224 17 16 0 0.899971 1.746795 -0.001211 18 1 0 -1.502994 3.518532 -0.862942 19 1 0 0.553569 0.006565 0.861335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 4.001352 2.710616 2.015053 3.136695 4.331934 8 H 1.099995 2.152700 3.430275 3.909294 3.405310 9 H 2.155458 1.100332 2.175127 3.439325 3.904476 10 C 3.733593 2.483844 1.422034 2.450364 3.746722 11 C 4.231379 3.744921 2.448597 1.422083 2.483991 12 H 3.425575 3.904351 3.440263 2.175176 1.100209 13 H 2.173799 3.405164 3.910542 3.429902 2.153127 14 H 4.665893 4.330341 3.135210 2.014941 2.710712 15 O 5.055174 4.231468 2.809645 2.427284 3.733954 16 O 4.876593 3.694275 2.650009 3.317498 4.638493 17 S 4.853373 3.733614 2.426677 2.811625 4.233162 18 H 4.665847 4.330400 3.135227 2.014941 2.710634 19 H 4.001459 2.710610 2.015053 3.136646 4.331941 6 7 8 9 10 6 C 0.000000 7 H 4.666785 0.000000 8 H 2.173542 4.782928 0.000000 9 H 3.425376 2.667085 2.498322 0.000000 10 C 4.232647 1.070000 4.633355 2.707100 0.000000 11 C 3.733721 3.543073 5.331267 4.620877 2.803436 12 H 2.156015 5.243062 4.320528 5.004624 4.622730 13 H 1.099953 5.743341 2.482226 4.320297 5.332486 14 H 4.001779 4.420070 5.742543 5.241433 3.543061 15 O 4.853535 3.107185 6.132892 4.866494 2.419517 16 O 5.268524 2.406134 5.764451 3.845361 1.588630 17 S 5.056488 1.972912 5.839788 4.074409 1.372941 18 H 4.001653 4.069471 5.742508 5.241509 3.543083 19 H 4.666893 1.725376 4.783044 2.667085 1.070000 11 12 13 14 15 11 C 0.000000 12 H 2.708036 0.000000 13 H 4.633822 2.499019 0.000000 14 H 1.070000 2.668076 4.783791 0.000000 15 O 1.372861 4.075304 5.840183 1.972691 0.000000 16 O 3.222059 5.369081 6.340094 3.595574 2.452287 17 S 2.419968 4.868418 6.134271 3.107422 1.416225 18 H 1.070000 2.667850 4.783646 1.725283 1.972691 19 H 3.542978 5.243112 5.743459 4.069323 3.107085 16 17 18 19 16 O 0.000000 17 S 1.430000 0.000000 18 H 4.146684 3.107390 0.000000 19 H 1.233873 1.972912 4.420011 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 -2.791156 -0.985628 -0.020387 2 6 0 -1.512063 -1.467601 -0.147691 3 6 0 -0.401693 -0.579272 -0.139534 4 6 0 -0.633273 0.813352 0.002431 5 6 0 -1.968147 1.285005 0.132595 6 6 0 -3.021847 0.404295 0.121137 7 1 0 0.986688 -1.593085 -1.190732 8 1 0 -3.651727 -1.670733 -0.026483 9 1 0 -1.323229 -2.545962 -0.258182 10 6 0 0.933524 -1.050865 -0.269825 11 6 0 0.477720 1.701018 0.010602 12 1 0 -2.137019 2.366663 0.241935 13 1 0 -4.055835 0.765781 0.221595 14 1 0 0.437729 2.245471 0.930859 15 8 0 1.756875 1.219112 -0.116974 16 8 0 1.995845 -0.994899 0.910043 17 16 0 1.987424 -0.171012 -0.258734 18 1 0 0.325564 2.401638 -0.783677 19 1 0 1.098898 -1.749106 0.523907 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3769916 0.8486829 0.6591596 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.274519587656 -1.862566093345 -0.038526704465 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 -2.857384485409 -2.773363072561 -0.279095618250 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 -0.759089502354 -1.094664845733 -0.263681345618 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 -1.196712961582 1.537013347728 0.004593589066 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 -3.719258717948 2.428306596137 0.250568216622 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 -5.710462301875 0.764006949982 0.228916244264 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.864570980879 -3.010494921344 -2.250158193685 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.900763659742 -3.157228342037 -0.050045865412 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.500540729912 -4.811171635824 -0.487893774840 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.764105250722 -1.985846437255 -0.509895482193 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.902759151559 3.214457561685 0.020035779359 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -4.038380955249 4.472345612189 0.457191072161 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 -7.664418210161 1.447116085912 0.418753070435 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 0.827187991313 4.243324396071 1.759068308410 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 3.320012325899 2.303787095830 -0.221048468958 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 O16 Shell 16 SP 6 bf 43 - 46 3.771600254376 -1.880086791040 1.719732295983 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 S17 Shell 17 SPD 6 bf 47 - 55 3.755686199008 -0.323166617500 -0.488936270426 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 H18 Shell 18 S 6 bf 56 - 56 0.615227619852 4.538438594354 -1.480934574764 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 2.076616063963 -3.305330387455 0.990041595601 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 356.0076085387 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) = 0.360184123457 A.U. after 26 cycles NFock= 25 Conv=0.33D-08 -V/T= 1.0102 ********************************************************************** 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 -- -1.37182 -1.19626 -1.10943 -1.03067 -0.99882 Alpha occ. eigenvalues -- -0.93313 -0.88412 -0.84000 -0.78761 -0.70859 Alpha occ. eigenvalues -- -0.68208 -0.64835 -0.63049 -0.61757 -0.58955 Alpha occ. eigenvalues -- -0.56531 -0.54411 -0.53509 -0.50172 -0.48931 Alpha occ. eigenvalues -- -0.48744 -0.46161 -0.43948 -0.42875 -0.40668 Alpha occ. eigenvalues -- -0.36334 -0.34989 -0.31752 -0.25853 Alpha virt. eigenvalues -- 0.00377 0.00911 0.04240 0.06030 0.08729 Alpha virt. eigenvalues -- 0.09128 0.12744 0.12967 0.14915 0.16296 Alpha virt. eigenvalues -- 0.16989 0.17413 0.17683 0.18699 0.19035 Alpha virt. eigenvalues -- 0.19138 0.20300 0.20704 0.21394 0.21914 Alpha virt. eigenvalues -- 0.22287 0.22600 0.25120 0.32208 0.33347 Alpha virt. eigenvalues -- 0.35148 0.36661 0.37446 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.37182 -1.19626 -1.10943 -1.03067 -0.99882 1 1 C 1S -0.00123 -0.00167 0.29270 -0.37047 0.04937 2 1PX 0.00442 -0.00165 0.09902 -0.05527 -0.07219 3 1PY 0.00085 0.00272 0.06992 -0.05171 0.10212 4 1PZ -0.00002 0.00005 -0.00100 -0.00036 0.01519 5 2 C 1S 0.02448 -0.01928 0.31875 -0.25575 -0.23791 6 1PX 0.03032 -0.01351 -0.00061 0.11145 -0.12989 7 1PY 0.00938 0.00525 0.12460 -0.05084 -0.01107 8 1PZ 0.00013 -0.00019 0.00908 -0.01114 0.01352 9 3 C 1S 0.15804 -0.00854 0.38212 0.03208 -0.37083 10 1PX 0.11147 -0.02090 -0.08998 0.12910 -0.06934 11 1PY 0.00373 0.06522 0.05709 0.09245 0.12899 12 1PZ 0.00199 -0.00216 0.00400 -0.00110 0.04079 13 4 C 1S 0.08106 0.11075 0.41848 0.25719 0.11627 14 1PX 0.05866 0.07054 -0.05522 0.16559 -0.09915 15 1PY -0.03213 0.03366 -0.05175 0.12336 0.18861 16 1PZ -0.00461 -0.00453 -0.00498 -0.00183 0.03153 17 5 C 1S 0.00324 0.02329 0.34420 -0.05496 0.34410 18 1PX 0.01040 0.02307 0.05033 0.14840 -0.02287 19 1PY -0.00445 0.00058 -0.11213 0.09478 -0.02177 20 1PZ -0.00075 -0.00197 -0.01473 -0.00126 0.00046 21 6 C 1S -0.00170 0.00174 0.29572 -0.30283 0.27686 22 1PX 0.00237 0.00431 0.12053 -0.03859 0.05923 23 1PY -0.00069 0.00142 -0.02873 0.08486 0.06156 24 1PZ -0.00010 -0.00031 -0.01111 0.01070 0.00172 25 7 H 1S 0.14013 -0.07689 0.04939 0.03828 -0.16338 26 8 H 1S -0.00130 -0.00101 0.07978 -0.13178 0.01842 27 9 H 1S 0.01313 -0.01333 0.09103 -0.08149 -0.11450 28 10 C 1S 0.43467 -0.18425 0.09899 0.09401 -0.28522 29 1PX 0.13096 -0.07441 -0.13463 -0.03767 0.21704 30 1PY 0.11040 0.06311 0.00978 0.00188 -0.00252 31 1PZ 0.06823 -0.04945 -0.01477 0.00066 0.09782 32 11 C 1S 0.09780 0.29577 0.20164 0.44310 0.16346 33 1PX 0.04117 0.15709 -0.11580 -0.09962 -0.06024 34 1PY -0.07441 -0.09499 -0.03452 0.00023 0.04038 35 1PZ -0.00534 -0.02308 0.00031 0.00214 0.02063 36 12 H 1S 0.00050 0.01128 0.10522 0.01176 0.14833 37 13 H 1S -0.00128 -0.00028 0.08029 -0.10566 0.10839 38 14 H 1S 0.02714 0.09901 0.08655 0.19719 0.09563 39 15 O 1S 0.24207 0.70249 -0.15448 -0.21038 -0.01255 40 1PX -0.05699 -0.14801 -0.07421 -0.20605 -0.01590 41 1PY -0.15734 -0.09667 0.07787 0.18492 0.02603 42 1PZ 0.00855 -0.00725 0.00061 0.02154 0.04528 43 16 O 1S 0.33808 -0.26242 -0.09885 -0.01785 0.37830 44 1PX -0.09199 0.04231 -0.02106 -0.03512 0.05472 45 1PY 0.08988 0.01390 -0.04342 -0.04864 0.09425 46 1PZ -0.21346 0.11742 0.04160 0.01144 -0.08348 47 17 S 1S 0.56166 0.04312 -0.12387 -0.14711 0.06174 48 1PX -0.20461 -0.03276 -0.04645 -0.06172 0.11322 49 1PY -0.08842 0.37686 -0.04664 -0.13412 -0.05352 50 1PZ 0.14121 -0.05171 -0.05534 -0.03612 0.18083 51 1D 0 -0.01861 -0.03601 0.00182 0.01258 0.03507 52 1D+1 -0.00007 -0.00004 -0.00113 -0.00251 -0.00167 53 1D-1 -0.02749 0.03180 0.00846 -0.00074 -0.04054 54 1D+2 -0.03190 -0.03884 0.03070 0.04565 -0.01990 55 1D-2 0.01913 -0.04268 0.00455 0.00588 -0.01716 56 18 H 1S 0.02433 0.10261 0.09008 0.20178 0.08596 57 19 H 1S 0.19541 -0.13515 0.02614 0.03957 -0.04791 6 7 8 9 10 O O O O O Eigenvalues -- -0.93313 -0.88412 -0.84000 -0.78761 -0.70859 1 1 C 1S -0.31953 0.15995 0.31661 -0.06620 0.20999 2 1PX -0.07682 -0.15136 -0.04335 0.19122 -0.07315 3 1PY 0.11371 0.12372 -0.07879 -0.21665 -0.08131 4 1PZ 0.01472 0.01961 -0.00744 -0.03440 0.00132 5 2 C 1S -0.32945 -0.19059 -0.00900 0.31757 -0.19425 6 1PX 0.12258 -0.07963 -0.24701 -0.04425 -0.22172 7 1PY 0.02106 -0.05252 -0.02309 -0.15944 0.03781 8 1PZ -0.01042 -0.00369 0.00559 -0.01962 0.03115 9 3 C 1S 0.05001 -0.21136 -0.18701 -0.23237 -0.12878 10 1PX 0.10035 0.19450 0.02266 -0.09703 0.06178 11 1PY 0.11674 -0.10898 0.14523 -0.23846 0.17647 12 1PZ -0.02035 -0.04161 -0.02000 -0.03507 0.04808 13 4 C 1S 0.16330 -0.28709 0.12278 -0.10055 0.23276 14 1PX -0.13794 0.05333 0.14004 -0.19122 -0.16603 15 1PY -0.03506 0.10255 0.10827 0.28615 0.01420 16 1PZ -0.00375 -0.00290 -0.01317 0.02772 0.01490 17 5 C 1S 0.33439 0.01792 -0.20966 0.30138 0.06524 18 1PX -0.00925 -0.22304 0.12967 0.06809 0.29188 19 1PY -0.01757 -0.00587 0.01371 0.17020 -0.02213 20 1PZ -0.00377 0.01174 -0.01025 0.00713 -0.02009 21 6 C 1S 0.11168 0.36320 -0.08645 -0.22143 -0.20602 22 1PX 0.06870 -0.07473 -0.06729 0.13110 0.09936 23 1PY 0.18856 -0.02075 -0.21453 0.16858 -0.18516 24 1PZ 0.01189 0.00169 -0.01627 0.00579 -0.02169 25 7 H 1S 0.06265 0.19578 -0.01176 0.13215 0.07764 26 8 H 1S -0.14934 0.09525 0.18776 -0.03804 0.16192 27 9 H 1S -0.14808 -0.06182 -0.01608 0.23048 -0.13390 28 10 C 1S 0.10616 0.29681 -0.04782 0.07972 0.13158 29 1PX -0.01844 0.05287 0.16816 0.15109 0.08891 30 1PY 0.09661 -0.07545 0.18430 -0.13281 -0.21276 31 1PZ -0.10823 -0.10645 -0.14148 -0.10994 0.10086 32 11 C 1S -0.26584 0.12866 0.10967 0.05055 -0.17245 33 1PX -0.14444 0.15251 -0.24794 -0.04603 -0.00296 34 1PY -0.06731 0.08168 -0.02750 0.15028 -0.11797 35 1PZ -0.00894 -0.02448 -0.00493 -0.00611 -0.03309 36 12 H 1S 0.14002 0.02682 -0.09819 0.22858 -0.01347 37 13 H 1S 0.04869 0.19766 -0.04267 -0.13795 -0.18948 38 14 H 1S -0.13297 0.06281 0.04446 0.07039 -0.13439 39 15 O 1S -0.07144 0.01350 -0.29295 0.05126 0.22431 40 1PX 0.19324 -0.17564 0.06072 0.08455 0.07494 41 1PY -0.24302 0.18212 -0.24635 -0.01136 0.08242 42 1PZ -0.07010 -0.02917 -0.06202 -0.05209 -0.05530 43 16 O 1S -0.33185 -0.27500 -0.29389 -0.14762 0.04826 44 1PX 0.00451 -0.09240 0.07247 0.00339 -0.18719 45 1PY 0.00685 -0.14137 0.11043 -0.05543 -0.28530 46 1PZ 0.02326 -0.00385 -0.05199 -0.05891 0.03218 47 17 S 1S 0.16507 -0.06066 0.29951 0.11354 -0.20965 48 1PX -0.05935 -0.13262 -0.04599 0.02661 -0.03444 49 1PY 0.10677 -0.11994 0.03046 -0.02116 -0.01757 50 1PZ -0.13428 -0.18892 -0.10562 -0.10692 -0.08506 51 1D 0 -0.03538 -0.02642 -0.01279 -0.01974 -0.04244 52 1D+1 0.00722 0.00163 0.01394 0.00817 -0.01887 53 1D-1 0.03330 0.02858 0.02025 0.01310 0.00620 54 1D+2 -0.00785 0.02865 0.00807 -0.02700 -0.03547 55 1D-2 0.01568 0.02957 0.00554 0.01840 0.02641 56 18 H 1S -0.12414 0.08191 0.06054 0.09145 -0.11481 57 19 H 1S -0.06310 0.09933 -0.17358 0.03684 0.23638 11 12 13 14 15 O O O O O Eigenvalues -- -0.68208 -0.64835 -0.63049 -0.61757 -0.58955 1 1 C 1S -0.05528 -0.05295 0.00527 -0.12923 0.12555 2 1PX 0.18942 -0.02705 0.04420 0.23906 -0.00386 3 1PY 0.05285 0.23889 0.14038 0.14249 -0.00120 4 1PZ -0.01842 0.00653 0.03266 0.02508 0.00970 5 2 C 1S 0.00249 -0.04076 -0.04965 0.12033 -0.11442 6 1PX -0.07441 0.17918 0.04164 0.00313 -0.05029 7 1PY 0.16782 0.15941 0.14513 0.04133 0.20703 8 1PZ -0.00662 -0.03266 0.04848 0.06399 0.04973 9 3 C 1S -0.02675 0.04946 0.00283 -0.11733 0.13135 10 1PX -0.20663 -0.16872 -0.06371 -0.16818 0.13871 11 1PY 0.17690 -0.08815 -0.06540 0.00054 -0.08874 12 1PZ -0.04434 -0.08684 0.08913 0.15823 0.04030 13 4 C 1S -0.00613 0.03970 -0.03190 -0.01458 -0.21432 14 1PX -0.15588 -0.05976 -0.11195 0.08981 -0.15092 15 1PY -0.21614 0.05796 -0.00058 0.01025 -0.03999 16 1PZ -0.06066 -0.09294 0.20010 0.03184 -0.03859 17 5 C 1S 0.01846 -0.16228 -0.04057 -0.11157 0.09833 18 1PX 0.01071 0.10948 0.09412 -0.09675 -0.01364 19 1PY -0.17271 -0.14220 -0.11923 -0.18698 0.10154 20 1PZ -0.03443 -0.05895 0.06054 0.00649 -0.01009 21 6 C 1S -0.07749 0.08402 -0.01023 0.10461 -0.12445 22 1PX 0.20829 -0.04632 0.09674 0.07232 0.18113 23 1PY 0.00250 -0.16623 -0.13175 0.04003 -0.09216 24 1PZ -0.02151 -0.03039 0.01657 0.01253 -0.02575 25 7 H 1S 0.04858 0.19038 0.03671 -0.22324 -0.23692 26 8 H 1S -0.14046 -0.10772 -0.07783 -0.24738 0.06619 27 9 H 1S -0.10959 -0.09221 -0.11294 0.02933 -0.20889 28 10 C 1S -0.05208 0.00815 0.06633 -0.07106 0.03038 29 1PX 0.28341 0.03776 0.04648 0.23930 -0.18542 30 1PY 0.12890 -0.24411 -0.07501 -0.04402 0.26520 31 1PZ -0.21974 -0.19272 0.02760 0.38429 0.27382 32 11 C 1S -0.05347 0.09484 0.04184 0.06935 0.01732 33 1PX 0.31594 -0.17427 0.02495 -0.08426 0.05751 34 1PY -0.01536 0.26241 0.16303 -0.03966 0.38436 35 1PZ -0.10598 -0.18518 0.50230 -0.07016 -0.18338 36 12 H 1S -0.10248 -0.17904 -0.09904 -0.16869 0.12582 37 13 H 1S -0.15941 0.03126 -0.09134 0.01553 -0.20084 38 14 H 1S -0.09591 0.03831 0.35030 -0.01847 0.03950 39 15 O 1S 0.00040 0.12743 0.04182 -0.09788 -0.03562 40 1PX -0.28611 0.34167 0.18077 -0.07629 0.12701 41 1PY 0.29510 0.02717 0.03640 -0.20017 0.09393 42 1PZ -0.05776 -0.25005 0.46748 -0.14180 -0.15140 43 16 O 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0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85640 37 13 H 1S 0.00000 0.84759 38 14 H 1S 0.00000 0.00000 0.84349 39 15 O 1S 0.00000 0.00000 0.00000 1.77425 40 1PX 0.00000 0.00000 0.00000 0.00000 1.38402 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 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1.48684 42 1PZ 0.00000 1.82027 43 16 O 1S 0.00000 0.00000 1.86364 44 1PX 0.00000 0.00000 0.00000 1.80769 45 1PY 0.00000 0.00000 0.00000 0.00000 1.53683 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1PZ 1.69920 47 17 S 1S 0.00000 1.70219 48 1PX 0.00000 0.00000 0.96201 49 1PY 0.00000 0.00000 0.00000 0.67722 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.84207 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1D 0 0.08197 52 1D+1 0.00000 0.03523 53 1D-1 0.00000 0.00000 0.11746 54 1D+2 0.00000 0.00000 0.00000 0.10419 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.06625 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 0.85174 57 19 H 1S 0.00000 0.57829 Gross orbital populations: 1 1 1 C 1S 1.10483 2 1PX 1.02118 3 1PY 1.00163 4 1PZ 0.96001 5 2 C 1S 1.10810 6 1PX 0.98757 7 1PY 1.07412 8 1PZ 1.06436 9 3 C 1S 1.06744 10 1PX 0.89448 11 1PY 0.93204 12 1PZ 0.93603 13 4 C 1S 1.08924 14 1PX 0.98262 15 1PY 0.99503 16 1PZ 1.10727 17 5 C 1S 1.10207 18 1PX 0.95688 19 1PY 1.05620 20 1PZ 0.98234 21 6 C 1S 1.10350 22 1PX 1.05758 23 1PY 0.99002 24 1PZ 1.04615 25 7 H 1S 0.77315 26 8 H 1S 0.85616 27 9 H 1S 0.84088 28 10 C 1S 1.13188 29 1PX 1.15345 30 1PY 1.29933 31 1PZ 1.28440 32 11 C 1S 1.05708 33 1PX 0.84215 34 1PY 1.04368 35 1PZ 1.15830 36 12 H 1S 0.85640 37 13 H 1S 0.84759 38 14 H 1S 0.84349 39 15 O 1S 1.77425 40 1PX 1.38402 41 1PY 1.48684 42 1PZ 1.82027 43 16 O 1S 1.86364 44 1PX 1.80769 45 1PY 1.53683 46 1PZ 1.69920 47 17 S 1S 1.70219 48 1PX 0.96201 49 1PY 0.67722 50 1PZ 0.84207 51 1D 0 0.08197 52 1D+1 0.03523 53 1D-1 0.11746 54 1D+2 0.10419 55 1D-2 0.06625 56 18 H 1S 0.85174 57 19 H 1S 0.57829 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.087657 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.234152 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.829986 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174161 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.097499 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.197251 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.773146 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856162 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840885 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.869052 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101202 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856404 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847591 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843491 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.465379 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.907356 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.588599 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851737 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.578290 Mulliken charges: 1 1 C -0.087657 2 C -0.234152 3 C 0.170014 4 C -0.174161 5 C -0.097499 6 C -0.197251 7 H 0.226854 8 H 0.143838 9 H 0.159115 10 C -0.869052 11 C -0.101202 12 H 0.143596 13 H 0.152409 14 H 0.156509 15 O -0.465379 16 O -0.907356 17 S 1.411401 18 H 0.148263 19 H 0.421710 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056181 2 C -0.075036 3 C 0.170014 4 C -0.174161 5 C 0.046097 6 C -0.044842 10 C -0.220488 11 C 0.203570 15 O -0.465379 16 O -0.907356 17 S 1.411401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1321 Y= 1.3615 Z= -3.7478 Tot= 4.5217 N-N= 3.560076085387D+02 E-N=-6.377451242596D+02 KE=-3.519521219545D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.371816 -1.189646 2 O -1.196258 -1.014862 3 O -1.109429 -1.102083 4 O -1.030675 -0.992345 5 O -0.998820 -0.967386 6 O -0.933132 -0.881601 7 O -0.884122 -0.839826 8 O -0.840005 -0.763402 9 O -0.787607 -0.772077 10 O -0.708586 -0.676285 11 O -0.682075 -0.581413 12 O -0.648349 -0.577269 13 O -0.630489 -0.561001 14 O -0.617569 -0.565471 15 O -0.589545 -0.569422 16 O -0.565313 -0.506686 17 O -0.544112 -0.458633 18 O -0.535088 -0.527436 19 O -0.501716 -0.429681 20 O -0.489315 -0.442259 21 O -0.487438 -0.436382 22 O -0.461606 -0.437859 23 O -0.439481 -0.395789 24 O -0.428749 -0.371808 25 O -0.406678 -0.298199 26 O -0.363342 -0.387456 27 O -0.349891 -0.373939 28 O -0.317515 -0.292430 29 O -0.258535 -0.184960 30 V 0.003773 -0.287382 31 V 0.009114 -0.283570 32 V 0.042400 -0.122162 33 V 0.060298 -0.131959 34 V 0.087290 -0.143944 35 V 0.091282 -0.204502 36 V 0.127437 -0.153237 37 V 0.129674 -0.201992 38 V 0.149146 -0.118533 39 V 0.162963 -0.217727 40 V 0.169890 -0.201676 41 V 0.174127 -0.213758 42 V 0.176828 -0.187666 43 V 0.186989 -0.246306 44 V 0.190355 -0.201927 45 V 0.191383 -0.248589 46 V 0.202997 -0.249719 47 V 0.207044 -0.254217 48 V 0.213943 -0.256194 49 V 0.219139 -0.228852 50 V 0.222874 -0.234476 51 V 0.226004 -0.192778 52 V 0.251202 -0.245230 53 V 0.322082 -0.107854 54 V 0.333466 -0.120391 55 V 0.351479 -0.069925 56 V 0.366615 -0.035340 57 V 0.374460 -0.093221 Total kinetic energy from orbitals=-3.519521219545D+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 -0.016730300 0.000444371 0.000225833 2 6 0.015637634 -0.001107064 -0.000235017 3 6 -0.096132719 -0.008910676 -0.003780032 4 6 -0.030188401 -0.079597531 0.000222037 5 6 0.012989840 0.015215702 0.000106371 6 6 -0.009692139 -0.015012335 -0.000249341 7 1 0.011397670 -0.050340257 -0.036312608 8 1 0.002620562 0.004382243 0.000091599 9 1 -0.003303015 0.004575316 0.000503494 10 6 -0.309627141 -0.343261987 -0.283201368 11 6 -0.051023148 0.066244993 0.006719309 12 1 0.002063069 -0.004892373 0.000139735 13 1 0.005681195 0.000189977 0.000090609 14 1 -0.004969301 0.021887951 0.024481692 15 8 -0.035496787 0.120680395 -0.014100117 16 8 0.198272171 0.097467480 0.303877488 17 16 0.313716895 0.286866280 -0.056090821 18 1 -0.002740619 0.022057948 -0.023630961 19 1 -0.002475464 -0.136890433 0.081142098 ------------------------------------------------------------------- Cartesian Forces: Max 0.343261987 RMS 0.110134239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.641491427 RMS 0.094976197 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01804 0.01815 0.01829 0.02014 0.02020 Eigenvalues --- 0.02130 0.02159 0.02195 0.02286 0.02364 Eigenvalues --- 0.04836 0.05366 0.06328 0.08098 0.08312 Eigenvalues --- 0.09716 0.12391 0.12799 0.12945 0.13289 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16633 Eigenvalues --- 0.22000 0.22499 0.23256 0.23968 0.24554 Eigenvalues --- 0.25000 0.33645 0.33659 0.33683 0.33687 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38176 Eigenvalues --- 0.39829 0.40385 0.41543 0.42256 0.42750 Eigenvalues --- 0.48484 0.49242 0.49801 1.05454 1.07736 Eigenvalues --- 1.34595 RFO step: Lambda=-6.95050561D-01 EMin= 1.80443404D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.06699195 RMS(Int)= 0.00517002 Iteration 2 RMS(Cart)= 0.00613646 RMS(Int)= 0.00032267 Iteration 3 RMS(Cart)= 0.00007574 RMS(Int)= 0.00031848 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00031848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.00686 0.00000 0.00340 0.00343 2.59764 R2 2.67590 -0.01319 0.00000 -0.00412 -0.00407 2.67184 R3 2.07869 -0.00511 0.00000 -0.00220 -0.00220 2.07649 R4 2.68721 -0.00041 0.00000 -0.00032 -0.00034 2.68687 R5 2.07933 -0.00562 0.00000 -0.00242 -0.00242 2.07691 R6 2.68127 0.02461 0.00000 0.00343 0.00327 2.68454 R7 2.68725 0.09235 0.00000 0.03934 0.03929 2.72654 R8 2.68666 -0.00393 0.00000 -0.00247 -0.00250 2.68417 R9 2.68735 0.09884 0.00000 0.03156 0.03150 2.71885 R10 2.59524 0.00880 0.00000 0.00343 0.00346 2.59869 R11 2.07909 -0.00527 0.00000 -0.00227 -0.00227 2.07682 R12 2.07861 -0.00568 0.00000 -0.00245 -0.00245 2.07616 R13 2.02201 0.05828 0.00000 0.02424 0.02424 2.04625 R14 2.59448 0.64149 0.00000 0.13970 0.13975 2.73424 R15 2.02201 0.13413 0.00000 0.05579 0.05579 2.07779 R16 2.02201 0.03244 0.00000 0.01349 0.01349 2.03550 R17 2.59433 0.08309 0.00000 0.02846 0.02851 2.62284 R18 2.02201 0.03119 0.00000 0.01297 0.01297 2.03498 R19 2.67628 0.17253 0.00000 0.04524 0.04535 2.72162 R20 2.70231 0.24166 0.00000 0.06132 0.06132 2.76363 A1 2.10096 -0.00264 0.00000 -0.00091 -0.00090 2.10006 A2 2.10570 0.00130 0.00000 0.00044 0.00044 2.10614 A3 2.07652 0.00134 0.00000 0.00047 0.00046 2.07699 A4 2.10330 0.00779 0.00000 0.00262 0.00255 2.10584 A5 2.10981 -0.00440 0.00000 -0.00157 -0.00154 2.10827 A6 2.07008 -0.00339 0.00000 -0.00105 -0.00101 2.06907 A7 2.07862 -0.00363 0.00000 -0.00231 -0.00225 2.07636 A8 2.12407 -0.03122 0.00000 -0.00990 -0.00961 2.11446 A9 2.08050 0.03485 0.00000 0.01222 0.01186 2.09235 A10 2.08061 -0.01207 0.00000 -0.00092 -0.00086 2.07976 A11 2.07798 0.05878 0.00000 0.01138 0.01098 2.08897 A12 2.12459 -0.04671 0.00000 -0.01045 -0.01015 2.11444 A13 2.10235 0.01196 0.00000 0.00279 0.00271 2.10507 A14 2.07073 -0.00531 0.00000 -0.00105 -0.00101 2.06972 A15 2.11010 -0.00665 0.00000 -0.00174 -0.00171 2.10840 A16 2.10053 -0.00142 0.00000 -0.00126 -0.00125 2.09928 A17 2.07699 0.00076 0.00000 0.00066 0.00065 2.07764 A18 2.10566 0.00065 0.00000 0.00060 0.00060 2.10626 A19 1.86875 0.01576 0.00000 0.00372 0.00341 1.87216 A20 2.10307 -0.02859 0.00000 -0.00244 -0.00265 2.10041 A21 1.86875 -0.05763 0.00000 -0.03388 -0.03345 1.83530 A22 1.86875 0.01850 0.00000 0.00672 0.00698 1.87573 A23 1.87557 -0.02416 0.00000 -0.01275 -0.01309 1.86249 A24 1.86875 0.07432 0.00000 0.03673 0.03652 1.90527 A25 1.86853 0.02810 0.00000 0.01904 0.01932 1.88786 A26 2.10398 0.02473 0.00000 -0.00470 -0.00508 2.09890 A27 1.86853 -0.02660 0.00000 -0.00884 -0.00900 1.85953 A28 1.86853 -0.00920 0.00000 0.00116 0.00093 1.86947 A29 1.87543 -0.00201 0.00000 -0.00196 -0.00194 1.87349 A30 1.86853 -0.01721 0.00000 -0.00467 -0.00437 1.86417 A31 2.10080 0.06823 0.00000 0.03281 0.03256 2.13336 A32 2.10005 -0.15799 0.00000 -0.04926 -0.04874 2.05131 A33 1.20456 0.42332 0.00000 0.21148 0.21291 1.41748 A34 2.07679 -0.15612 0.00000 -0.07007 -0.06982 2.00696 D1 -0.00019 -0.00017 0.00000 -0.00011 -0.00003 -0.00022 D2 -3.14154 -0.00445 0.00000 -0.00255 -0.00244 3.13920 D3 3.14151 0.00158 0.00000 0.00089 0.00091 -3.14077 D4 0.00016 -0.00271 0.00000 -0.00155 -0.00150 -0.00135 D5 -0.00005 0.00218 0.00000 0.00122 0.00120 0.00115 D6 -3.14148 -0.00007 0.00000 -0.00003 -0.00008 -3.14157 D7 3.14144 0.00047 0.00000 0.00024 0.00029 -3.14146 D8 0.00001 -0.00179 0.00000 -0.00102 -0.00100 -0.00100 D9 0.00030 -0.00257 0.00000 -0.00143 -0.00149 -0.00119 D10 -3.14138 -0.01222 0.00000 -0.00701 -0.00673 3.13508 D11 -3.14153 0.00162 0.00000 0.00096 0.00087 -3.14066 D12 -0.00002 -0.00803 0.00000 -0.00462 -0.00437 -0.00439 D13 -0.00017 0.00332 0.00000 0.00186 0.00183 0.00167 D14 3.14150 0.01621 0.00000 0.00915 0.00937 -3.13231 D15 3.14150 0.01273 0.00000 0.00730 0.00701 -3.13467 D16 -0.00001 0.02562 0.00000 0.01460 0.01455 0.01454 D17 1.00361 -0.01182 0.00000 -0.00750 -0.00726 0.99635 D18 -3.14158 0.00659 0.00000 0.00327 0.00345 -3.13814 D19 -1.00359 0.03620 0.00000 0.02172 0.02179 -0.98180 D20 -2.13806 -0.02148 0.00000 -0.01309 -0.01255 -2.15062 D21 -0.00007 -0.00307 0.00000 -0.00231 -0.00184 -0.00192 D22 2.13792 0.02654 0.00000 0.01613 0.01650 2.15441 D23 -0.00007 -0.00138 0.00000 -0.00078 -0.00069 -0.00077 D24 -3.14138 0.00235 0.00000 0.00132 0.00138 -3.14000 D25 3.14145 -0.01462 0.00000 -0.00828 -0.00835 3.13310 D26 0.00014 -0.01089 0.00000 -0.00618 -0.00627 -0.00614 D27 -2.13815 -0.01732 0.00000 -0.00783 -0.00819 -2.14635 D28 0.00003 0.01348 0.00000 0.00733 0.00673 0.00675 D29 2.13820 -0.01574 0.00000 -0.01049 -0.01084 2.12736 D30 1.00352 -0.00410 0.00000 -0.00034 -0.00050 1.00301 D31 -3.14149 0.02670 0.00000 0.01482 0.01442 -3.12707 D32 -1.00331 -0.00251 0.00000 -0.00300 -0.00315 -1.00646 D33 0.00018 -0.00138 0.00000 -0.00076 -0.00083 -0.00065 D34 -3.14158 0.00091 0.00000 0.00051 0.00048 -3.14110 D35 3.14149 -0.00519 0.00000 -0.00291 -0.00295 3.13854 D36 -0.00027 -0.00290 0.00000 -0.00164 -0.00164 -0.00191 D37 0.00015 -0.05783 0.00000 -0.03150 -0.03069 -0.03054 D38 1.95754 -0.01172 0.00000 -0.00440 -0.00411 1.95344 D39 2.13814 -0.04074 0.00000 -0.02217 -0.02169 2.11645 D40 -2.18765 0.00536 0.00000 0.00493 0.00489 -2.18276 D41 -2.13784 -0.02383 0.00000 -0.01591 -0.01521 -2.15305 D42 -0.18045 0.02228 0.00000 0.01120 0.01137 -0.16908 D43 0.00005 -0.07458 0.00000 -0.04127 -0.04174 -0.04169 D44 2.13823 -0.02582 0.00000 -0.01749 -0.01802 2.12021 D45 -2.13813 -0.04084 0.00000 -0.02144 -0.02190 -2.16003 D46 -0.00014 0.09758 0.00000 0.05380 0.05313 0.05300 D47 -1.42017 -0.27819 0.00000 -0.15194 -0.15060 -1.57078 Item Value Threshold Converged? Maximum Force 0.641491 0.000450 NO RMS Force 0.094976 0.000300 NO Maximum Displacement 0.425518 0.001800 NO RMS Displacement 0.070561 0.001200 NO Predicted change in Energy=-2.823731D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.317788 -0.710953 -0.019016 2 6 0 -1.943200 -0.717712 -0.023865 3 6 0 -1.212183 0.501749 -0.012509 4 6 0 -1.924483 1.730773 0.002490 5 6 0 -3.344683 1.707609 0.007790 6 6 0 -4.025586 0.512888 -0.002349 7 1 0 0.555929 -0.046682 -0.881268 8 1 0 -3.883015 -1.653231 -0.027011 9 1 0 -1.385202 -1.664517 -0.034541 10 6 0 0.230628 0.507004 -0.009414 11 6 0 -1.200455 2.974074 0.002520 12 1 0 -3.886172 2.663908 0.017876 13 1 0 -5.124071 0.493665 0.001267 14 1 0 -1.503809 3.539327 0.867793 15 8 0 0.187309 2.975243 -0.020118 16 8 0 1.308769 1.278780 1.342595 17 16 0 0.957018 1.758248 0.006505 18 1 0 -1.526551 3.518829 -0.867273 19 1 0 0.518363 -0.088593 0.868891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374614 0.000000 3 C 2.429868 1.421829 0.000000 4 C 2.811367 2.448699 1.420597 0.000000 5 C 2.418859 2.801310 2.449912 1.420399 0.000000 6 C 1.413875 2.418920 2.813444 2.428560 1.375168 7 H 4.023732 2.725998 2.044930 3.176919 4.368379 8 H 1.098833 2.153623 3.431835 3.910013 3.403859 9 H 2.155091 1.099052 2.173276 3.438050 3.900332 10 C 3.751635 2.495128 1.442824 2.478358 3.771551 11 C 4.250058 3.765854 2.472399 1.438755 2.490317 12 H 3.422587 3.900287 3.438905 2.172372 1.099008 13 H 2.171215 3.403823 3.911921 3.430423 2.154048 14 H 4.705510 4.371556 3.175981 2.048556 2.735620 15 O 5.086625 4.263450 2.841973 2.451302 3.752685 16 O 5.217093 4.053208 2.965685 3.529037 4.860064 17 S 4.936757 3.813471 2.506907 2.881635 4.301999 18 H 4.671094 4.339725 3.151543 2.027802 2.711431 19 H 3.986448 2.692972 2.029818 3.166740 4.346374 6 7 8 9 10 6 C 0.000000 7 H 4.698500 0.000000 8 H 2.170946 4.797393 0.000000 9 H 3.422537 2.665019 2.497850 0.000000 10 C 4.256224 1.082828 4.646395 2.706850 0.000000 11 C 3.746842 3.604294 5.348734 4.642417 2.852118 12 H 2.155627 5.280910 4.317373 4.999286 4.647690 13 H 1.098659 5.773495 2.479957 4.317196 5.354726 14 H 4.034333 4.490121 5.781345 5.282827 3.601770 15 O 4.879754 3.163778 6.163632 4.899018 2.468643 16 O 5.554351 2.696143 6.117772 4.221017 1.893663 17 S 5.135888 2.051044 5.921590 4.147650 1.446896 18 H 4.003617 4.129138 5.745361 5.251714 3.590918 19 H 4.665653 1.751064 4.756350 2.631214 1.099521 11 12 13 14 15 11 C 0.000000 12 H 2.703612 0.000000 13 H 4.641896 2.498524 0.000000 14 H 1.077140 2.676635 4.809701 0.000000 15 O 1.387949 4.085538 5.862546 1.991596 0.000000 16 O 3.311500 5.537226 6.617931 3.639520 2.447989 17 S 2.476477 4.927153 6.211187 3.157487 1.440222 18 H 1.076865 2.661239 4.779972 1.735337 1.987580 19 H 3.617301 5.263119 5.738368 4.153430 3.207339 16 17 18 19 16 O 0.000000 17 S 1.462449 0.000000 18 H 4.235608 3.167214 0.000000 19 H 1.648892 2.084934 4.495490 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 -2.844696 -0.990367 0.004641 2 6 0 -1.567631 -1.477908 -0.140178 3 6 0 -0.451469 -0.597131 -0.143992 4 6 0 -0.675458 0.797981 0.002935 5 6 0 -2.005621 1.273545 0.151384 6 6 0 -3.066211 0.398196 0.152515 7 1 0 0.931717 -1.657644 -1.213499 8 1 0 -3.707438 -1.670878 0.008400 9 1 0 -1.386384 -2.555979 -0.253433 10 6 0 0.894017 -1.098012 -0.287266 11 6 0 0.441813 1.704373 -0.010266 12 1 0 -2.168159 2.354739 0.262836 13 1 0 -4.095558 0.764852 0.266793 14 1 0 0.428158 2.267643 0.907760 15 8 0 1.732587 1.221062 -0.173715 16 8 0 2.278124 -0.865711 0.984049 17 16 0 2.017554 -0.186330 -0.284533 18 1 0 0.264681 2.397724 -0.814955 19 1 0 1.017973 -1.826054 0.527312 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3585529 0.7997766 0.6331914 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 351.2167732353 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.009596 -0.006680 -0.004537 Ang= 1.44 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) = 0.133412541944 A.U. after 18 cycles NFock= 17 Conv=0.97D-08 -V/T= 1.0038 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 -0.015748755 0.000560313 0.000142847 2 6 0.017426086 0.001873675 -0.000350822 3 6 -0.074900269 0.000583485 -0.001544447 4 6 -0.016154111 -0.068413186 0.000644786 5 6 0.012232473 0.014295795 -0.000191706 6 6 -0.007888470 -0.013515094 -0.000371717 7 1 0.008444975 -0.035414292 -0.024984792 8 1 0.002464488 0.003652315 0.000122674 9 1 -0.002992593 0.003648681 0.000389263 10 6 -0.184594603 -0.252075608 -0.116090767 11 6 -0.037986266 0.049422350 0.006499749 12 1 0.001523320 -0.004192788 0.000245121 13 1 0.004645312 0.000320972 0.000143812 14 1 -0.002698951 0.016812931 0.019997804 15 8 -0.047531678 0.099085686 -0.018516559 16 8 0.093294125 0.055094365 0.119081215 17 16 0.249106859 0.159673608 0.002222963 18 1 -0.000868622 0.018999366 -0.019849372 19 1 0.002226683 -0.050412573 0.032409948 ------------------------------------------------------------------- Cartesian Forces: Max 0.252075608 RMS 0.067499373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.398436466 RMS 0.052919492 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.27D-01 DEPred=-2.82D-01 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 5.0454D-01 1.0478D+00 Trust test= 8.03D-01 RLast= 3.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09425406 RMS(Int)= 0.02826607 Iteration 2 RMS(Cart)= 0.05723890 RMS(Int)= 0.00482567 Iteration 3 RMS(Cart)= 0.00418875 RMS(Int)= 0.00167801 Iteration 4 RMS(Cart)= 0.00000953 RMS(Int)= 0.00167800 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00167800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59764 0.00743 0.00685 0.00000 0.00700 2.60464 R2 2.67184 -0.01051 -0.00813 0.00000 -0.00784 2.66399 R3 2.07649 -0.00440 -0.00439 0.00000 -0.00439 2.07210 R4 2.68687 -0.00442 -0.00069 0.00000 -0.00083 2.68604 R5 2.07691 -0.00467 -0.00484 0.00000 -0.00484 2.07207 R6 2.68454 0.01209 0.00654 0.00000 0.00550 2.69004 R7 2.72654 0.06488 0.07857 0.00000 0.07814 2.80468 R8 2.68417 -0.00478 -0.00499 0.00000 -0.00513 2.67903 R9 2.71885 0.07492 0.06301 0.00000 0.06269 2.78154 R10 2.59869 0.00834 0.00691 0.00000 0.00706 2.60575 R11 2.07682 -0.00440 -0.00454 0.00000 -0.00454 2.07229 R12 2.07616 -0.00465 -0.00489 0.00000 -0.00489 2.07127 R13 2.04625 0.04076 0.04848 0.00000 0.04848 2.09473 R14 2.73424 0.39844 0.27951 0.00000 0.27982 3.01405 R15 2.07779 0.05378 0.11157 0.00000 0.11157 2.18937 R16 2.03550 0.02565 0.02699 0.00000 0.02699 2.06248 R17 2.62284 0.05591 0.05703 0.00000 0.05746 2.68031 R18 2.03498 0.02591 0.02594 0.00000 0.02594 2.06092 R19 2.72162 0.14532 0.09069 0.00000 0.09142 2.81305 R20 2.76363 0.11317 0.12264 0.00000 0.12264 2.88627 A1 2.10006 -0.00275 -0.00181 0.00000 -0.00177 2.09829 A2 2.10614 0.00113 0.00088 0.00000 0.00086 2.10700 A3 2.07699 0.00162 0.00092 0.00000 0.00091 2.07789 A4 2.10584 0.00486 0.00510 0.00000 0.00469 2.11054 A5 2.10827 -0.00318 -0.00307 0.00000 -0.00288 2.10540 A6 2.06907 -0.00167 -0.00203 0.00000 -0.00184 2.06723 A7 2.07636 -0.00043 -0.00451 0.00000 -0.00414 2.07222 A8 2.11446 -0.02180 -0.01923 0.00000 -0.01758 2.09688 A9 2.09235 0.02220 0.02371 0.00000 0.02165 2.11401 A10 2.07976 -0.00805 -0.00171 0.00000 -0.00135 2.07841 A11 2.08897 0.04232 0.02197 0.00000 0.01967 2.10864 A12 2.11444 -0.03431 -0.02031 0.00000 -0.01854 2.09589 A13 2.10507 0.00794 0.00543 0.00000 0.00502 2.11009 A14 2.06972 -0.00320 -0.00202 0.00000 -0.00182 2.06790 A15 2.10840 -0.00474 -0.00341 0.00000 -0.00322 2.10518 A16 2.09928 -0.00157 -0.00250 0.00000 -0.00247 2.09681 A17 2.07764 0.00104 0.00131 0.00000 0.00129 2.07893 A18 2.10626 0.00054 0.00119 0.00000 0.00117 2.10743 A19 1.87216 0.00577 0.00683 0.00000 0.00512 1.87728 A20 2.10041 -0.01781 -0.00531 0.00000 -0.00615 2.09426 A21 1.83530 -0.01528 -0.06690 0.00000 -0.06442 1.77088 A22 1.87573 0.01534 0.01396 0.00000 0.01506 1.89079 A23 1.86249 -0.01229 -0.02617 0.00000 -0.02813 1.83435 A24 1.90527 0.02323 0.07304 0.00000 0.07181 1.97708 A25 1.88786 0.01461 0.03864 0.00000 0.04021 1.92807 A26 2.09890 0.00842 -0.01016 0.00000 -0.01221 2.08668 A27 1.85953 -0.00578 -0.01800 0.00000 -0.01902 1.84052 A28 1.86947 -0.00683 0.00187 0.00000 0.00056 1.87003 A29 1.87349 -0.00180 -0.00388 0.00000 -0.00371 1.86978 A30 1.86417 -0.00987 -0.00874 0.00000 -0.00704 1.85713 A31 2.13336 0.03995 0.06512 0.00000 0.06338 2.19674 A32 2.05131 -0.09669 -0.09748 0.00000 -0.09467 1.95664 A33 1.41748 0.18376 0.42583 0.00000 0.43229 1.84977 A34 2.00696 -0.05820 -0.13964 0.00000 -0.13770 1.86927 D1 -0.00022 0.00003 -0.00005 0.00000 0.00039 0.00017 D2 3.13920 -0.00144 -0.00488 0.00000 -0.00423 3.13498 D3 -3.14077 0.00057 0.00182 0.00000 0.00188 -3.13889 D4 -0.00135 -0.00089 -0.00301 0.00000 -0.00274 -0.00409 D5 0.00115 0.00062 0.00241 0.00000 0.00228 0.00344 D6 -3.14157 -0.00004 -0.00017 0.00000 -0.00045 3.14117 D7 -3.14146 0.00008 0.00057 0.00000 0.00082 -3.14064 D8 -0.00100 -0.00057 -0.00200 0.00000 -0.00192 -0.00291 D9 -0.00119 -0.00068 -0.00297 0.00000 -0.00324 -0.00443 D10 3.13508 -0.00395 -0.01346 0.00000 -0.01186 3.12322 D11 -3.14066 0.00075 0.00174 0.00000 0.00128 -3.13938 D12 -0.00439 -0.00251 -0.00875 0.00000 -0.00734 -0.01173 D13 0.00167 0.00069 0.00366 0.00000 0.00344 0.00511 D14 -3.13231 0.00597 0.01875 0.00000 0.01984 -3.11247 D15 -3.13467 0.00405 0.01402 0.00000 0.01228 -3.12239 D16 0.01454 0.00933 0.02910 0.00000 0.02867 0.04321 D17 0.99635 -0.00700 -0.01452 0.00000 -0.01331 0.98304 D18 -3.13814 0.00598 0.00690 0.00000 0.00752 -3.13062 D19 -0.98180 0.01140 0.04358 0.00000 0.04396 -0.93785 D20 -2.15062 -0.01037 -0.02511 0.00000 -0.02222 -2.17284 D21 -0.00192 0.00261 -0.00369 0.00000 -0.00139 -0.00331 D22 2.15441 0.00803 0.03299 0.00000 0.03505 2.18946 D23 -0.00077 -0.00007 -0.00139 0.00000 -0.00087 -0.00163 D24 -3.14000 0.00093 0.00276 0.00000 0.00308 -3.13692 D25 3.13310 -0.00508 -0.01670 0.00000 -0.01697 3.11613 D26 -0.00614 -0.00408 -0.01255 0.00000 -0.01302 -0.01916 D27 -2.14635 -0.00641 -0.01639 0.00000 -0.01846 -2.16481 D28 0.00675 0.00397 0.01346 0.00000 0.00993 0.01669 D29 2.12736 -0.00847 -0.02168 0.00000 -0.02360 2.10376 D30 1.00301 -0.00115 -0.00100 0.00000 -0.00198 1.00104 D31 -3.12707 0.00923 0.02885 0.00000 0.02641 -3.10066 D32 -1.00646 -0.00321 -0.00629 0.00000 -0.00712 -1.01358 D33 -0.00065 -0.00059 -0.00166 0.00000 -0.00203 -0.00267 D34 -3.14110 0.00007 0.00096 0.00000 0.00076 -3.14034 D35 3.13854 -0.00161 -0.00590 0.00000 -0.00606 3.13248 D36 -0.00191 -0.00095 -0.00328 0.00000 -0.00327 -0.00519 D37 -0.03054 -0.02411 -0.06138 0.00000 -0.05656 -0.08710 D38 1.95344 -0.00348 -0.00821 0.00000 -0.00688 1.94656 D39 2.11645 -0.01576 -0.04338 0.00000 -0.04048 2.07597 D40 -2.18276 0.00488 0.00978 0.00000 0.00920 -2.17356 D41 -2.15305 -0.01011 -0.03042 0.00000 -0.02628 -2.17933 D42 -0.16908 0.01052 0.02274 0.00000 0.02340 -0.14568 D43 -0.04169 -0.03154 -0.08347 0.00000 -0.08610 -0.12779 D44 2.12021 -0.01108 -0.03603 0.00000 -0.03907 2.08114 D45 -2.16003 -0.02111 -0.04380 0.00000 -0.04641 -2.20644 D46 0.05300 0.03882 0.10626 0.00000 0.10294 0.15594 D47 -1.57078 -0.10783 -0.30121 0.00000 -0.29516 -1.86594 Item Value Threshold Converged? Maximum Force 0.398436 0.000450 NO RMS Force 0.052919 0.000300 NO Maximum Displacement 0.974666 0.001800 NO RMS Displacement 0.143585 0.001200 NO Predicted change in Energy=-7.909333D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.377762 -0.722566 -0.060402 2 6 0 -1.999639 -0.745080 -0.065731 3 6 0 -1.249194 0.461354 -0.024475 4 6 0 -1.948055 1.700801 0.017190 5 6 0 -3.365706 1.692737 0.022556 6 6 0 -4.067220 0.506175 -0.013832 7 1 0 0.561620 -0.156292 -0.898370 8 1 0 -3.953374 -1.655378 -0.089769 9 1 0 -1.456571 -1.697170 -0.095598 10 6 0 0.234189 0.416113 -0.007371 11 6 0 -1.217408 2.978563 0.024029 12 1 0 -3.894027 2.653287 0.050289 13 1 0 -5.163282 0.502891 -0.010767 14 1 0 -1.503457 3.577186 0.890645 15 8 0 0.199839 2.974459 -0.031918 16 8 0 1.734664 1.794551 1.430270 17 16 0 1.072549 1.771584 0.054093 18 1 0 -1.559128 3.513470 -0.862817 19 1 0 0.432778 -0.286276 0.892341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378317 0.000000 3 C 2.435931 1.421391 0.000000 4 C 2.814745 2.447829 1.423506 0.000000 5 C 2.416757 2.795869 2.449109 1.417684 0.000000 6 C 1.409725 2.417276 2.818402 2.432890 1.378903 7 H 4.067135 2.756810 2.103384 3.253538 4.437443 8 H 1.096508 2.155528 3.434736 3.911097 3.401153 9 H 2.154546 1.096491 2.169630 3.435183 3.892329 10 C 3.787558 2.518286 1.484171 2.532433 3.819674 11 C 4.286328 3.805976 2.517876 1.471926 2.503704 12 H 3.416894 3.892436 3.435884 2.166826 1.096608 13 H 2.166169 3.401336 3.914332 3.431246 2.155950 14 H 4.785956 4.454530 3.257377 2.116935 2.787957 15 O 5.144709 4.321321 2.900939 2.497612 3.789312 16 O 5.890236 4.757391 3.577304 3.945631 5.292051 17 S 5.102858 3.973197 2.667089 3.021658 4.439067 18 H 4.679241 4.354841 3.180297 2.052181 2.713426 19 H 3.951998 2.654252 2.056340 3.222224 4.370526 6 7 8 9 10 6 C 0.000000 7 H 4.758931 0.000000 8 H 2.165880 4.825584 0.000000 9 H 3.417149 2.663051 2.497160 0.000000 10 C 4.302357 1.108484 4.672639 2.707844 0.000000 11 C 3.773004 3.720628 5.382552 4.683374 2.945211 12 H 2.155040 5.352241 4.311349 4.988883 4.695790 13 H 1.096071 5.830682 2.475528 4.311284 5.398170 14 H 4.101472 4.626443 5.860293 5.365977 3.717288 15 O 4.929558 3.268521 6.219961 4.957002 2.558695 16 O 6.116143 3.256437 6.823951 4.970350 2.493657 17 S 5.293684 2.210190 6.084790 4.295475 1.594969 18 H 4.006884 4.238631 5.748653 5.267819 3.679864 19 H 4.658230 1.800039 4.698650 2.556616 1.158564 11 12 13 14 15 11 C 0.000000 12 H 2.696439 0.000000 13 H 4.658334 2.497786 0.000000 14 H 1.091420 2.697150 4.863965 0.000000 15 O 1.418357 4.107268 5.905265 2.028698 0.000000 16 O 3.477661 5.858664 7.164261 3.735560 2.426080 17 S 2.588745 5.044233 6.363911 3.255122 1.488600 18 H 1.090594 2.650553 4.772787 1.755502 2.018636 19 H 3.759821 5.298238 5.723135 4.321499 3.397192 16 17 18 19 16 O 0.000000 17 S 1.527347 0.000000 18 H 4.366005 3.286429 0.000000 19 H 2.512791 2.312305 4.635337 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 -2.966608 -0.960602 0.066332 2 6 0 -1.700469 -1.482586 -0.089182 3 6 0 -0.560168 -0.634779 -0.125108 4 6 0 -0.748505 0.770886 -0.002617 5 6 0 -2.062409 1.278794 0.157117 6 6 0 -3.149676 0.431468 0.192632 7 1 0 0.801473 -1.830042 -1.193521 8 1 0 -3.843749 -1.617919 0.096123 9 1 0 -1.549817 -2.564719 -0.181828 10 6 0 0.797264 -1.217174 -0.269879 11 6 0 0.396170 1.693765 -0.070315 12 1 0 -2.196532 2.363528 0.246069 13 1 0 -4.164553 0.826951 0.315066 14 1 0 0.437412 2.317039 0.824686 15 8 0 1.700189 1.176888 -0.280333 16 8 0 2.833948 -0.543005 1.001238 17 16 0 2.075508 -0.263549 -0.294702 18 1 0 0.187378 2.354444 -0.912517 19 1 0 0.813577 -1.982192 0.600035 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3828885 0.7127298 0.5808891 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3819315116 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999515 0.028290 -0.012728 -0.002567 Ang= 3.57 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) = -0.188346124825E-01 A.U. after 19 cycles NFock= 18 Conv=0.42D-08 -V/T= 0.9995 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 -0.011866240 0.000515092 0.000137476 2 6 0.018316843 0.004311404 0.000059408 3 6 -0.032184093 0.013792321 -0.001281363 4 6 0.003423321 -0.045692171 0.001484985 5 6 0.011997000 0.012407748 0.000100043 6 6 -0.005933061 -0.010059710 -0.000628707 7 1 0.003693214 -0.009884694 -0.006397054 8 1 0.002211433 0.002397006 0.000071430 9 1 -0.002639351 0.002408581 -0.000055603 10 6 -0.072053167 -0.114297782 0.007414562 11 6 -0.018005133 0.021231267 0.003281141 12 1 0.000577917 -0.003013886 0.000345638 13 1 0.003220151 0.000607934 0.000194185 14 1 0.001402891 0.007086642 0.011459536 15 8 -0.066287442 0.067756492 -0.017583104 16 8 -0.013604441 -0.005649320 -0.025750705 17 16 0.167562461 0.038427598 0.046780411 18 1 0.003393062 0.013408257 -0.012761109 19 1 0.006774634 0.004247220 -0.006871171 ------------------------------------------------------------------- Cartesian Forces: Max 0.167562461 RMS 0.034057969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130058703 RMS 0.018423074 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.953 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.57597. Iteration 1 RMS(Cart)= 0.11331217 RMS(Int)= 0.06263933 Iteration 2 RMS(Cart)= 0.08056100 RMS(Int)= 0.02634348 Iteration 3 RMS(Cart)= 0.04936370 RMS(Int)= 0.00561481 Iteration 4 RMS(Cart)= 0.00401206 RMS(Int)= 0.00380859 Iteration 5 RMS(Cart)= 0.00001202 RMS(Int)= 0.00380858 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00380858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60464 0.00622 0.01103 0.00000 0.01135 2.61600 R2 2.66399 -0.00661 -0.01236 0.00000 -0.01169 2.65230 R3 2.07210 -0.00320 -0.00692 0.00000 -0.00692 2.06518 R4 2.68604 -0.00832 -0.00130 0.00000 -0.00163 2.68441 R5 2.07207 -0.00340 -0.00763 0.00000 -0.00763 2.06444 R6 2.69004 -0.00571 0.00866 0.00000 0.00539 2.69543 R7 2.80468 0.01630 0.12314 0.00000 0.12139 2.92607 R8 2.67903 -0.00651 -0.00809 0.00000 -0.00840 2.67064 R9 2.78154 0.03103 0.09879 0.00000 0.09777 2.87931 R10 2.60575 0.00636 0.01112 0.00000 0.01147 2.61722 R11 2.07229 -0.00291 -0.00715 0.00000 -0.00715 2.06514 R12 2.07127 -0.00322 -0.00771 0.00000 -0.00771 2.06357 R13 2.09473 0.01134 0.07641 0.00000 0.07641 2.17114 R14 3.01405 0.13006 0.44098 0.00000 0.44183 3.45589 R15 2.18937 -0.00675 0.17584 0.00000 0.17584 2.36520 R16 2.06248 0.01262 0.04253 0.00000 0.04253 2.10501 R17 2.68031 0.01043 0.09056 0.00000 0.09222 2.77253 R18 2.06092 0.01589 0.04089 0.00000 0.04089 2.10181 R19 2.81305 0.10386 0.14408 0.00000 0.14661 2.95965 R20 2.88627 -0.02918 0.19328 0.00000 0.19328 3.07954 A1 2.09829 -0.00278 -0.00279 0.00000 -0.00278 2.09551 A2 2.10700 0.00074 0.00136 0.00000 0.00135 2.10835 A3 2.07789 0.00203 0.00143 0.00000 0.00142 2.07932 A4 2.11054 0.00187 0.00740 0.00000 0.00639 2.11693 A5 2.10540 -0.00208 -0.00453 0.00000 -0.00402 2.10137 A6 2.06723 0.00021 -0.00289 0.00000 -0.00242 2.06481 A7 2.07222 0.00211 -0.00653 0.00000 -0.00553 2.06669 A8 2.09688 -0.01539 -0.02771 0.00000 -0.02364 2.07324 A9 2.11401 0.01328 0.03412 0.00000 0.02902 2.14302 A10 2.07841 -0.00179 -0.00213 0.00000 -0.00120 2.07720 A11 2.10864 0.02215 0.03100 0.00000 0.02486 2.13349 A12 2.09589 -0.02035 -0.02922 0.00000 -0.02458 2.07132 A13 2.11009 0.00307 0.00792 0.00000 0.00694 2.11703 A14 2.06790 -0.00056 -0.00287 0.00000 -0.00239 2.06551 A15 2.10518 -0.00251 -0.00507 0.00000 -0.00459 2.10059 A16 2.09681 -0.00248 -0.00389 0.00000 -0.00387 2.09295 A17 2.07893 0.00187 0.00203 0.00000 0.00201 2.08094 A18 2.10743 0.00061 0.00185 0.00000 0.00183 2.10926 A19 1.87728 0.00094 0.00806 0.00000 0.00337 1.88065 A20 2.09426 -0.00642 -0.00969 0.00000 -0.00978 2.08449 A21 1.77088 0.00908 -0.10153 0.00000 -0.09508 1.67579 A22 1.89079 0.00451 0.02373 0.00000 0.02507 1.91585 A23 1.83435 -0.00349 -0.04434 0.00000 -0.04916 1.78519 A24 1.97708 -0.00440 0.11317 0.00000 0.10965 2.08673 A25 1.92807 0.00378 0.06338 0.00000 0.06686 1.99493 A26 2.08668 -0.00483 -0.01925 0.00000 -0.02341 2.06327 A27 1.84052 0.01069 -0.02997 0.00000 -0.03261 1.80791 A28 1.87003 -0.00259 0.00089 0.00000 -0.00279 1.86725 A29 1.86978 -0.00081 -0.00584 0.00000 -0.00516 1.86462 A30 1.85713 -0.00611 -0.01109 0.00000 -0.00698 1.85015 A31 2.19674 0.01127 0.09989 0.00000 0.09514 2.29188 A32 1.95664 -0.03527 -0.14920 0.00000 -0.14354 1.81310 A33 1.84977 -0.00013 0.68127 0.00000 0.69103 2.54080 A34 1.86927 0.01393 -0.21701 0.00000 -0.21765 1.65161 D1 0.00017 0.00000 0.00062 0.00000 0.00167 0.00184 D2 3.13498 0.00012 -0.00666 0.00000 -0.00495 3.13003 D3 -3.13889 0.00001 0.00296 0.00000 0.00302 -3.13587 D4 -0.00409 0.00013 -0.00432 0.00000 -0.00359 -0.00768 D5 0.00344 -0.00001 0.00360 0.00000 0.00318 0.00661 D6 3.14117 0.00017 -0.00072 0.00000 -0.00143 3.13974 D7 -3.14064 -0.00002 0.00129 0.00000 0.00184 -3.13880 D8 -0.00291 0.00016 -0.00302 0.00000 -0.00276 -0.00568 D9 -0.00443 -0.00005 -0.00511 0.00000 -0.00554 -0.00997 D10 3.12322 0.00026 -0.01870 0.00000 -0.01449 3.10873 D11 -3.13938 -0.00015 0.00201 0.00000 0.00095 -3.13843 D12 -0.01173 0.00016 -0.01157 0.00000 -0.00800 -0.01973 D13 0.00511 0.00007 0.00543 0.00000 0.00460 0.00971 D14 -3.11247 0.00024 0.03126 0.00000 0.03336 -3.07911 D15 -3.12239 0.00000 0.01935 0.00000 0.01438 -3.10802 D16 0.04321 0.00016 0.04518 0.00000 0.04314 0.08635 D17 0.98304 -0.00088 -0.02097 0.00000 -0.01844 0.96460 D18 -3.13062 0.00127 0.01185 0.00000 0.01195 -3.11867 D19 -0.93785 -0.00108 0.06927 0.00000 0.07031 -0.86753 D20 -2.17284 -0.00066 -0.03501 0.00000 -0.02811 -2.20095 D21 -0.00331 0.00149 -0.00219 0.00000 0.00228 -0.00103 D22 2.18946 -0.00086 0.05523 0.00000 0.06065 2.25011 D23 -0.00163 -0.00007 -0.00137 0.00000 0.00008 -0.00156 D24 -3.13692 -0.00036 0.00485 0.00000 0.00565 -3.13127 D25 3.11613 0.00036 -0.02674 0.00000 -0.02697 3.08916 D26 -0.01916 0.00007 -0.02052 0.00000 -0.02139 -0.04055 D27 -2.16481 0.00335 -0.02909 0.00000 -0.03420 -2.19901 D28 0.01669 -0.00088 0.01565 0.00000 0.00617 0.02285 D29 2.10376 -0.00336 -0.03720 0.00000 -0.04157 2.06219 D30 1.00104 0.00325 -0.00312 0.00000 -0.00585 0.99518 D31 -3.10066 -0.00097 0.04162 0.00000 0.03452 -3.06614 D32 -1.01358 -0.00345 -0.01123 0.00000 -0.01322 -1.02680 D33 -0.00267 0.00004 -0.00319 0.00000 -0.00405 -0.00673 D34 -3.14034 -0.00015 0.00119 0.00000 0.00063 -3.13971 D35 3.13248 0.00034 -0.00954 0.00000 -0.00973 3.12275 D36 -0.00519 0.00015 -0.00516 0.00000 -0.00505 -0.01023 D37 -0.08710 0.00181 -0.08913 0.00000 -0.07669 -0.16378 D38 1.94656 0.00000 -0.01084 0.00000 -0.00696 1.93960 D39 2.07597 0.00221 -0.06379 0.00000 -0.05656 2.01941 D40 -2.17356 0.00040 0.01450 0.00000 0.01317 -2.16039 D41 -2.17933 -0.00176 -0.04142 0.00000 -0.03139 -2.21072 D42 -0.14568 -0.00357 0.03688 0.00000 0.03834 -0.10734 D43 -0.12779 0.00056 -0.13570 0.00000 -0.14141 -0.26920 D44 2.08114 -0.00046 -0.06158 0.00000 -0.06902 2.01211 D45 -2.20644 -0.00546 -0.07313 0.00000 -0.07943 -2.28586 D46 0.15594 -0.00234 0.16223 0.00000 0.15609 0.31202 D47 -1.86594 0.00846 -0.46516 0.00000 -0.45315 -2.31909 Item Value Threshold Converged? Maximum Force 0.130059 0.000450 NO RMS Force 0.018423 0.000300 NO Maximum Displacement 1.582853 0.001800 NO RMS Displacement 0.220475 0.001200 NO Predicted change in Energy=-2.538783D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.462317 -0.736317 -0.138965 2 6 0 -2.079000 -0.785541 -0.119828 3 6 0 -1.300047 0.397503 -0.012419 4 6 0 -1.976531 1.650922 0.063789 5 6 0 -3.389476 1.669729 0.041857 6 6 0 -4.123180 0.498955 -0.053639 7 1 0 0.581731 -0.321302 -0.875389 8 1 0 -4.053811 -1.651975 -0.216516 9 1 0 -1.559153 -1.744795 -0.175049 10 6 0 0.242082 0.271974 0.048015 11 6 0 -1.228108 2.977603 0.100394 12 1 0 -3.896324 2.636663 0.090941 13 1 0 -5.214778 0.522065 -0.071741 14 1 0 -1.497657 3.632421 0.960269 15 8 0 0.236877 2.949902 0.025499 16 8 0 2.244898 2.632161 1.203448 17 16 0 1.260376 1.780941 0.222728 18 1 0 -1.572499 3.497347 -0.820648 19 1 0 0.267733 -0.597848 0.947618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384325 0.000000 3 C 2.444785 1.420527 0.000000 4 C 2.819145 2.445521 1.426359 0.000000 5 C 2.413929 2.787802 2.446880 1.413241 0.000000 6 C 1.403537 2.415158 2.825256 2.439041 1.384973 7 H 4.131451 2.804617 2.191457 3.363990 4.536081 8 H 1.092844 2.158688 3.438783 3.911878 3.397324 9 H 2.154151 1.092455 2.164030 3.429598 3.880220 10 C 3.843720 2.556155 1.548409 2.612277 3.891268 11 C 4.340758 3.864424 2.583568 1.523666 2.526950 12 H 3.408550 3.880538 3.430041 2.158247 1.092825 13 H 2.158509 3.397830 3.917161 3.432044 2.159111 14 H 4.914679 4.585081 3.383766 2.226956 2.876564 15 O 5.224873 4.397493 2.979650 2.566708 3.845718 16 O 6.761732 5.668143 4.363332 4.481307 5.832816 17 S 5.363882 4.225589 2.919753 3.243413 4.654697 18 H 4.686151 4.369305 3.215043 2.086805 2.717630 19 H 3.887558 2.584922 2.090533 3.297702 4.397441 6 7 8 9 10 6 C 0.000000 7 H 4.846058 0.000000 8 H 2.158203 4.867551 0.000000 9 H 3.409310 2.664619 2.496728 0.000000 10 C 4.372341 1.148918 4.714472 2.713220 0.000000 11 C 3.814297 3.887216 5.433049 4.741994 3.079713 12 H 2.154568 5.453103 4.302528 4.972957 4.766550 13 H 1.091992 5.912413 2.468857 4.302665 5.463900 14 H 4.211886 4.829640 5.986951 5.496106 3.892494 15 O 5.002349 3.410469 6.296494 5.030519 2.678028 16 O 6.832514 3.976258 7.748796 5.960604 3.304055 17 S 5.540987 2.466950 6.341799 4.531973 1.828778 18 H 4.010565 4.384722 5.747817 5.281764 3.801356 19 H 4.635257 1.870408 4.598057 2.431744 1.251613 11 12 13 14 15 11 C 0.000000 12 H 2.689927 0.000000 13 H 4.685385 2.497260 0.000000 14 H 1.113925 2.738771 4.955436 0.000000 15 O 1.467160 4.145570 5.968617 2.085243 0.000000 16 O 3.660305 6.241178 7.856550 3.881543 2.349611 17 S 2.763968 5.228880 6.602961 3.402748 1.566180 18 H 1.112230 2.640442 4.762285 1.787599 2.071111 19 H 3.967264 5.341847 5.687813 4.583878 3.665758 16 17 18 19 16 O 0.000000 17 S 1.629623 0.000000 18 H 4.406589 3.472731 0.000000 19 H 3.795733 2.677581 4.825333 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 -3.162601 -0.840672 0.090669 2 6 0 -1.922361 -1.445528 -0.020288 3 6 0 -0.728116 -0.677514 -0.063076 4 6 0 -0.832583 0.743671 -0.001286 5 6 0 -2.112262 1.332667 0.111660 6 6 0 -3.259098 0.557769 0.161157 7 1 0 0.597109 -2.112882 -1.056042 8 1 0 -4.075926 -1.439617 0.128234 9 1 0 -1.840125 -2.533978 -0.064699 10 6 0 0.630649 -1.415662 -0.143479 11 6 0 0.383394 1.654024 -0.120524 12 1 0 -2.180298 2.422759 0.148242 13 1 0 -4.244432 1.020631 0.246725 14 1 0 0.498111 2.377919 0.718311 15 8 0 1.695841 1.034004 -0.334101 16 8 0 3.528030 -0.047550 0.662894 17 16 0 2.180679 -0.445377 -0.162971 18 1 0 0.173910 2.251319 -1.035079 19 1 0 0.407684 -2.204294 0.802503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5143068 0.6154585 0.5085287 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.4445709272 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998956 0.043646 -0.010977 0.007875 Ang= 5.24 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) = 0.172728287994E-01 A.U. after 20 cycles NFock= 19 Conv=0.95D-08 -V/T= 1.0005 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 -0.005693382 0.000126113 0.000090813 2 6 0.017235935 0.007130330 0.001480146 3 6 0.015282533 0.021461193 -0.000973406 4 6 0.023003259 -0.016424364 0.003300851 5 6 0.011460898 0.009911595 0.000908530 6 6 -0.003365617 -0.004735988 -0.000827768 7 1 -0.000689712 0.019705610 0.018553204 8 1 0.001811014 0.000659833 -0.000067691 9 1 -0.001969126 0.000802509 -0.000645480 10 6 -0.049002826 -0.053006704 0.046220248 11 6 0.000529127 -0.012728624 -0.005912462 12 1 -0.000780833 -0.001486641 0.000508406 13 1 0.001440912 0.001121493 0.000324814 14 1 0.006622596 -0.007556718 -0.000143673 15 8 -0.074532615 0.037732489 -0.006082235 16 8 -0.074104470 -0.074639265 -0.045130536 17 16 0.108322839 0.022677017 0.026849173 18 1 0.010188622 0.005999034 -0.002035457 19 1 0.014240847 0.043251089 -0.036417477 ------------------------------------------------------------------- Cartesian Forces: Max 0.108322839 RMS 0.028768195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110916666 RMS 0.016903110 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 ITU= 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72917. Iteration 1 RMS(Cart)= 0.09698300 RMS(Int)= 0.03300597 Iteration 2 RMS(Cart)= 0.06573492 RMS(Int)= 0.00558474 Iteration 3 RMS(Cart)= 0.00537497 RMS(Int)= 0.00043873 Iteration 4 RMS(Cart)= 0.00001362 RMS(Int)= 0.00043867 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00043867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61600 0.00311 -0.00828 0.00000 -0.00832 2.60768 R2 2.65230 -0.00223 0.00853 0.00000 0.00845 2.66075 R3 2.06518 -0.00153 0.00505 0.00000 0.00505 2.07022 R4 2.68441 -0.01218 0.00119 0.00000 0.00123 2.68563 R5 2.06444 -0.00161 0.00556 0.00000 0.00556 2.07000 R6 2.69543 -0.02262 -0.00393 0.00000 -0.00356 2.69186 R7 2.92607 -0.03769 -0.08852 0.00000 -0.08837 2.83770 R8 2.67064 -0.00795 0.00612 0.00000 0.00616 2.67680 R9 2.87931 -0.01840 -0.07129 0.00000 -0.07114 2.80817 R10 2.61722 0.00268 -0.00836 0.00000 -0.00840 2.60882 R11 2.06514 -0.00093 0.00521 0.00000 0.00521 2.07035 R12 2.06357 -0.00142 0.00562 0.00000 0.00562 2.06919 R13 2.17114 -0.02529 -0.05571 0.00000 -0.05571 2.11543 R14 3.45589 -0.01949 -0.32217 0.00000 -0.32232 3.13357 R15 2.36520 -0.05594 -0.12822 0.00000 -0.12822 2.23699 R16 2.10501 -0.00616 -0.03101 0.00000 -0.03101 2.07400 R17 2.77253 -0.03693 -0.06725 0.00000 -0.06738 2.70515 R18 2.10181 0.00133 -0.02981 0.00000 -0.02981 2.07200 R19 2.95965 0.04991 -0.10690 0.00000 -0.10718 2.85247 R20 3.07954 -0.11092 -0.14093 0.00000 -0.14093 2.93861 A1 2.09551 -0.00286 0.00202 0.00000 0.00202 2.09753 A2 2.10835 0.00022 -0.00098 0.00000 -0.00098 2.10737 A3 2.07932 0.00263 -0.00104 0.00000 -0.00104 2.07828 A4 2.11693 -0.00046 -0.00466 0.00000 -0.00455 2.11238 A5 2.10137 -0.00120 0.00293 0.00000 0.00288 2.10425 A6 2.06481 0.00166 0.00177 0.00000 0.00171 2.06652 A7 2.06669 0.00422 0.00403 0.00000 0.00393 2.07062 A8 2.07324 -0.01105 0.01724 0.00000 0.01678 2.09002 A9 2.14302 0.00682 -0.02116 0.00000 -0.02061 2.12242 A10 2.07720 0.00368 0.00088 0.00000 0.00076 2.07796 A11 2.13349 0.00869 -0.01812 0.00000 -0.01741 2.11609 A12 2.07132 -0.01229 0.01792 0.00000 0.01740 2.08871 A13 2.11703 -0.00109 -0.00506 0.00000 -0.00494 2.11209 A14 2.06551 0.00194 0.00174 0.00000 0.00169 2.06719 A15 2.10059 -0.00085 0.00335 0.00000 0.00329 2.10388 A16 2.09295 -0.00350 0.00282 0.00000 0.00282 2.09577 A17 2.08094 0.00296 -0.00147 0.00000 -0.00146 2.07948 A18 2.10926 0.00054 -0.00134 0.00000 -0.00133 2.10793 A19 1.88065 0.00419 -0.00246 0.00000 -0.00188 1.87877 A20 2.08449 0.00083 0.00713 0.00000 0.00713 2.09161 A21 1.67579 0.01567 0.06933 0.00000 0.06858 1.74437 A22 1.91585 -0.00796 -0.01828 0.00000 -0.01846 1.89739 A23 1.78519 0.00392 0.03585 0.00000 0.03640 1.82159 A24 2.08673 -0.01335 -0.07995 0.00000 -0.07953 2.00721 A25 1.99493 -0.00431 -0.04875 0.00000 -0.04921 1.94572 A26 2.06327 -0.00149 0.01707 0.00000 0.01763 2.08089 A27 1.80791 0.01590 0.02378 0.00000 0.02408 1.83199 A28 1.86725 -0.00154 0.00203 0.00000 0.00247 1.86971 A29 1.86462 0.00147 0.00376 0.00000 0.00368 1.86830 A30 1.85015 -0.00958 0.00509 0.00000 0.00458 1.85472 A31 2.29188 -0.00811 -0.06937 0.00000 -0.06899 2.22288 A32 1.81310 -0.00390 0.10466 0.00000 0.10412 1.91723 A33 2.54080 -0.04731 -0.50388 0.00000 -0.50486 2.03594 A34 1.65161 0.02521 0.15871 0.00000 0.15918 1.81079 D1 0.00184 -0.00033 -0.00122 0.00000 -0.00134 0.00050 D2 3.13003 0.00002 0.00361 0.00000 0.00340 3.13343 D3 -3.13587 -0.00016 -0.00220 0.00000 -0.00221 -3.13808 D4 -0.00768 0.00019 0.00262 0.00000 0.00253 -0.00515 D5 0.00661 0.00016 -0.00232 0.00000 -0.00226 0.00435 D6 3.13974 0.00047 0.00104 0.00000 0.00113 3.14087 D7 -3.13880 -0.00001 -0.00134 0.00000 -0.00141 -3.14021 D8 -0.00568 0.00030 0.00201 0.00000 0.00198 -0.00369 D9 -0.00997 -0.00015 0.00404 0.00000 0.00409 -0.00588 D10 3.10873 -0.00021 0.01056 0.00000 0.01005 3.11878 D11 -3.13843 -0.00046 -0.00069 0.00000 -0.00056 -3.13900 D12 -0.01973 -0.00052 0.00583 0.00000 0.00540 -0.01433 D13 0.00971 0.00072 -0.00335 0.00000 -0.00325 0.00646 D14 -3.07911 -0.00070 -0.02433 0.00000 -0.02457 -3.10369 D15 -3.10802 0.00103 -0.01048 0.00000 -0.00986 -3.11787 D16 0.08635 -0.00038 -0.03146 0.00000 -0.03118 0.05516 D17 0.96460 0.00504 0.01345 0.00000 0.01317 0.97777 D18 -3.11867 -0.00156 -0.00871 0.00000 -0.00873 -3.12740 D19 -0.86753 -0.00560 -0.05127 0.00000 -0.05141 -0.91894 D20 -2.20095 0.00492 0.02050 0.00000 0.01968 -2.18127 D21 -0.00103 -0.00168 -0.00166 0.00000 -0.00223 -0.00325 D22 2.25011 -0.00572 -0.04422 0.00000 -0.04490 2.20520 D23 -0.00156 -0.00083 -0.00006 0.00000 -0.00024 -0.00179 D24 -3.13127 -0.00105 -0.00412 0.00000 -0.00422 -3.13549 D25 3.08916 0.00115 0.01966 0.00000 0.01970 3.10886 D26 -0.04055 0.00093 0.01560 0.00000 0.01571 -0.02484 D27 -2.19901 0.00823 0.02494 0.00000 0.02557 -2.17344 D28 0.02285 0.00008 -0.00450 0.00000 -0.00331 0.01954 D29 2.06219 -0.00127 0.03031 0.00000 0.03086 2.09305 D30 0.99518 0.00636 0.00427 0.00000 0.00461 0.99979 D31 -3.06614 -0.00179 -0.02517 0.00000 -0.02428 -3.09042 D32 -1.02680 -0.00314 0.00964 0.00000 0.00989 -1.01691 D33 -0.00673 0.00040 0.00296 0.00000 0.00306 -0.00367 D34 -3.13971 0.00007 -0.00046 0.00000 -0.00039 -3.14010 D35 3.12275 0.00065 0.00709 0.00000 0.00712 3.12987 D36 -0.01023 0.00032 0.00368 0.00000 0.00367 -0.00657 D37 -0.16378 0.00830 0.05592 0.00000 0.05462 -0.10916 D38 1.93960 0.00001 0.00507 0.00000 0.00445 1.94405 D39 2.01941 0.00745 0.04124 0.00000 0.04056 2.05997 D40 -2.16039 -0.00084 -0.00960 0.00000 -0.00961 -2.17000 D41 -2.21072 -0.00324 0.02289 0.00000 0.02183 -2.18889 D42 -0.10734 -0.01153 -0.02796 0.00000 -0.02834 -0.13568 D43 -0.26920 0.01156 0.10311 0.00000 0.10383 -0.16537 D44 2.01211 0.00263 0.05033 0.00000 0.05126 2.06337 D45 -2.28586 -0.00080 0.05792 0.00000 0.05870 -2.22717 D46 0.31202 -0.01364 -0.11381 0.00000 -0.11342 0.19861 D47 -2.31909 0.02890 0.33042 0.00000 0.32904 -1.99005 Item Value Threshold Converged? Maximum Force 0.110917 0.000450 NO RMS Force 0.016903 0.000300 NO Maximum Displacement 1.146593 0.001800 NO RMS Displacement 0.160291 0.001200 NO Predicted change in Energy=-6.842418D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.402802 -0.726694 -0.082956 2 6 0 -2.023204 -0.756626 -0.084087 3 6 0 -1.264336 0.443548 -0.025397 4 6 0 -1.956828 1.687235 0.027705 5 6 0 -3.373329 1.686500 0.028293 6 6 0 -4.084043 0.504115 -0.023720 7 1 0 0.565431 -0.201917 -0.898609 8 1 0 -3.983127 -1.654921 -0.125034 9 1 0 -1.486786 -1.710928 -0.122303 10 6 0 0.235557 0.376192 0.001450 11 6 0 -1.221806 2.978665 0.042235 12 1 0 -3.895596 2.648945 0.063501 13 1 0 -5.179001 0.508154 -0.024468 14 1 0 -1.502381 3.591075 0.908705 15 8 0 0.208210 2.969759 -0.022374 16 8 0 1.897993 2.025410 1.414771 17 16 0 1.122820 1.774240 0.090313 18 1 0 -1.566381 3.510648 -0.852456 19 1 0 0.390426 -0.372992 0.904796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379923 0.000000 3 C 2.438404 1.421176 0.000000 4 C 2.816050 2.447316 1.424472 0.000000 5 C 2.415936 2.793623 2.448604 1.416501 0.000000 6 C 1.408008 2.416644 2.820358 2.434637 1.380527 7 H 4.085040 2.769869 2.127715 3.284623 4.465321 8 H 1.095516 2.156366 3.435888 3.911422 3.400068 9 H 2.154386 1.095398 2.168096 3.433795 3.888989 10 C 3.802780 2.528357 1.501644 2.554618 3.839490 11 C 4.301407 3.822381 2.536376 1.486022 2.509768 12 H 3.414562 3.889158 3.434416 2.164484 1.095584 13 H 2.164060 3.400336 3.915199 3.431523 2.156788 14 H 4.820593 4.489921 3.291829 2.146460 2.811223 15 O 5.167866 4.343842 2.924063 2.516896 3.804831 16 O 6.157571 5.036078 3.817943 4.110712 5.461136 17 S 5.173582 4.041431 2.735442 3.081514 4.497433 18 H 4.681841 4.359897 3.190981 2.062030 2.714460 19 H 3.935650 2.636413 2.066454 3.243983 4.378997 6 7 8 9 10 6 C 0.000000 7 H 4.783463 0.000000 8 H 2.163767 4.837253 0.000000 9 H 3.414948 2.662961 2.496971 0.000000 10 C 4.321566 1.119435 4.683878 2.708846 0.000000 11 C 3.784197 3.767693 5.396573 4.699954 2.983025 12 H 2.154859 5.380877 4.308883 4.984514 4.715472 13 H 1.094966 5.853787 2.473687 4.308869 5.416228 14 H 4.130825 4.682843 5.894336 5.401338 3.765503 15 O 4.950034 3.309823 6.242237 4.979139 2.593821 16 O 6.337850 3.476843 7.106575 5.270630 2.735158 17 S 5.360750 2.279001 6.154366 4.359087 1.658213 18 H 4.008075 4.281343 5.749166 5.272979 3.714963 19 H 4.653206 1.819936 4.672458 2.523674 1.183764 11 12 13 14 15 11 C 0.000000 12 H 2.694127 0.000000 13 H 4.665540 2.497569 0.000000 14 H 1.097515 2.707297 4.888021 0.000000 15 O 1.431503 4.117223 5.922968 2.044276 0.000000 16 O 3.539166 5.981672 7.379520 3.777559 2.410922 17 S 2.636328 5.094147 6.428772 3.295806 1.509463 18 H 1.096453 2.647027 4.769859 1.764159 2.032430 19 H 3.817972 5.311296 5.714759 4.392785 3.473734 16 17 18 19 16 O 0.000000 17 S 1.555046 0.000000 18 H 4.398652 3.337025 0.000000 19 H 2.878396 2.410474 4.690383 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 -3.021578 -0.933544 0.086741 2 6 0 -1.762008 -1.477005 -0.062663 3 6 0 -0.607741 -0.649205 -0.109108 4 6 0 -0.774792 0.761628 -0.005344 5 6 0 -2.079885 1.290462 0.148086 6 6 0 -3.182423 0.461002 0.195633 7 1 0 0.742828 -1.911824 -1.162166 8 1 0 -3.907874 -1.576313 0.125244 9 1 0 -1.628899 -2.561509 -0.140312 10 6 0 0.751645 -1.272973 -0.242967 11 6 0 0.386909 1.683962 -0.094853 12 1 0 -2.197236 2.377295 0.221064 13 1 0 -4.189669 0.874092 0.312952 14 1 0 0.450371 2.336952 0.784986 15 8 0 1.693986 1.142595 -0.313193 16 8 0 3.051422 -0.397444 0.951004 17 16 0 2.101436 -0.310387 -0.277050 18 1 0 0.172577 2.326415 -0.957132 19 1 0 0.710906 -2.046099 0.652529 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4132921 0.6814084 0.5593752 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 340.5979531422 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 Lowest energy guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.013806 -0.004364 0.001135 Ang= 1.66 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999488 -0.030541 0.006871 -0.006575 Ang= -3.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.280875392271E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-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 -0.010179576 0.000457557 0.000132541 2 6 0.018320241 0.005130908 0.000400302 3 6 -0.017251139 0.017330893 -0.001408287 4 6 0.009805591 -0.036978927 0.001819791 5 6 0.011909034 0.011672293 0.000329197 6 6 -0.005206725 -0.008602544 -0.000727629 7 1 0.002283075 -0.000602352 0.000761849 8 1 0.002104712 0.001900117 0.000039470 9 1 -0.002478217 0.001943253 -0.000237814 10 6 -0.055092043 -0.085234283 0.026982315 11 6 -0.011525273 0.011011958 0.001184390 12 1 0.000195337 -0.002562352 0.000382764 13 1 0.002692488 0.000739413 0.000223198 14 1 0.002937724 0.003033474 0.008080302 15 8 -0.071215134 0.057470256 -0.014997616 16 8 -0.036103454 -0.025575815 -0.043181499 17 16 0.146067934 0.021620393 0.047651996 18 1 0.005276117 0.011254780 -0.009806348 19 1 0.007459308 0.015990978 -0.017628923 ------------------------------------------------------------------- Cartesian Forces: Max 0.146067934 RMS 0.030112789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088368359 RMS 0.014566305 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01829 0.02014 0.02022 Eigenvalues --- 0.02129 0.02159 0.02198 0.02287 0.02376 Eigenvalues --- 0.04717 0.05316 0.06345 0.08060 0.08423 Eigenvalues --- 0.08945 0.12298 0.12641 0.13067 0.13331 Eigenvalues --- 0.15943 0.15999 0.16000 0.16000 0.16135 Eigenvalues --- 0.22000 0.22493 0.23138 0.23957 0.24491 Eigenvalues --- 0.24894 0.33645 0.33659 0.33682 0.33687 Eigenvalues --- 0.36983 0.37230 0.37230 0.37620 0.38752 Eigenvalues --- 0.39826 0.40503 0.41985 0.42685 0.43306 Eigenvalues --- 0.48478 0.49798 0.50413 0.70249 1.07004 Eigenvalues --- 1.14276 RFO step: Lambda=-3.24580508D-02 EMin= 1.80538701D-02 Quartic linear search produced a step of -0.01199. Iteration 1 RMS(Cart)= 0.03635238 RMS(Int)= 0.00189631 Iteration 2 RMS(Cart)= 0.00165779 RMS(Int)= 0.00084591 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00084591 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60768 0.00545 -0.00004 0.01257 0.01257 2.62025 R2 2.66075 -0.00533 0.00004 -0.00851 -0.00843 2.65232 R3 2.07022 -0.00273 0.00002 -0.00778 -0.00775 2.06247 R4 2.68563 -0.00955 0.00000 -0.02284 -0.02284 2.66279 R5 2.07000 -0.00290 0.00002 -0.00829 -0.00827 2.06173 R6 2.69186 -0.01145 -0.00002 -0.03979 -0.04028 2.65158 R7 2.83770 -0.00063 -0.00040 0.00280 0.00231 2.84001 R8 2.67680 -0.00702 0.00003 -0.01800 -0.01800 2.65880 R9 2.80817 0.01538 -0.00032 0.02968 0.02901 2.83718 R10 2.60882 0.00537 -0.00004 0.01213 0.01210 2.62092 R11 2.07035 -0.00233 0.00002 -0.00672 -0.00670 2.06366 R12 2.06919 -0.00269 0.00003 -0.00772 -0.00770 2.06149 R13 2.11543 0.00037 -0.00025 0.00495 0.00470 2.12013 R14 3.13357 0.07059 -0.00143 0.08010 0.07901 3.21258 R15 2.23699 -0.02260 -0.00057 -0.04596 -0.04653 2.19046 R16 2.07400 0.00732 -0.00014 0.02039 0.02025 2.09425 R17 2.70515 -0.00507 -0.00030 -0.00284 -0.00304 2.70211 R18 2.07200 0.01180 -0.00013 0.03145 0.03131 2.10331 R19 2.85247 0.08837 -0.00047 0.08948 0.08936 2.94183 R20 2.93861 -0.05891 -0.00063 -0.04217 -0.04280 2.89581 A1 2.09753 -0.00282 0.00001 -0.00646 -0.00646 2.09107 A2 2.10737 0.00060 0.00000 -0.00099 -0.00099 2.10638 A3 2.07828 0.00221 0.00000 0.00744 0.00744 2.08572 A4 2.11238 0.00110 -0.00002 -0.00045 -0.00054 2.11184 A5 2.10425 -0.00181 0.00001 -0.00637 -0.00633 2.09792 A6 2.06652 0.00071 0.00001 0.00684 0.00688 2.07340 A7 2.07062 0.00278 0.00002 0.00873 0.00881 2.07943 A8 2.09002 -0.01422 0.00008 -0.03091 -0.03058 2.05945 A9 2.12242 0.01145 -0.00010 0.02215 0.02174 2.14416 A10 2.07796 0.00011 0.00001 0.00501 0.00518 2.08314 A11 2.11609 0.01705 -0.00009 0.03030 0.02959 2.14568 A12 2.08871 -0.01713 0.00009 -0.03505 -0.03456 2.05416 A13 2.11209 0.00167 -0.00002 0.00046 0.00032 2.11241 A14 2.06719 0.00024 0.00001 0.00545 0.00552 2.07271 A15 2.10388 -0.00191 0.00002 -0.00589 -0.00582 2.09806 A16 2.09577 -0.00284 0.00001 -0.00732 -0.00734 2.08842 A17 2.07948 0.00221 -0.00001 0.00778 0.00779 2.08726 A18 2.10793 0.00064 -0.00001 -0.00045 -0.00043 2.10750 A19 1.87877 0.00140 -0.00002 0.01215 0.01154 1.89031 A20 2.09161 -0.00368 0.00003 -0.00310 -0.00241 2.08921 A21 1.74437 0.01154 0.00032 0.05377 0.05434 1.79871 A22 1.89739 0.00024 -0.00008 -0.00798 -0.00829 1.88910 A23 1.82159 -0.00142 0.00015 -0.00966 -0.01041 1.81118 A24 2.00721 -0.00723 -0.00036 -0.04186 -0.04271 1.96450 A25 1.94572 0.00135 -0.00021 0.01594 0.01389 1.95960 A26 2.08089 -0.00566 0.00007 -0.04763 -0.04763 2.03326 A27 1.83199 0.01315 0.00010 0.08039 0.08002 1.91200 A28 1.86971 -0.00170 0.00000 -0.01954 -0.02003 1.84968 A29 1.86830 -0.00022 0.00002 0.01330 0.01131 1.87961 A30 1.85472 -0.00655 0.00003 -0.03670 -0.03550 1.81922 A31 2.22288 0.00485 -0.00031 0.05461 0.05495 2.27783 A32 1.91723 -0.02295 0.00047 -0.05234 -0.05247 1.86476 A33 2.03594 -0.02494 -0.00223 -0.09990 -0.10246 1.93348 A34 1.81079 0.02192 0.00070 0.04618 0.04117 1.85196 D1 0.00050 -0.00007 0.00000 -0.00178 -0.00172 -0.00123 D2 3.13343 0.00018 0.00002 0.00025 0.00030 3.13373 D3 -3.13808 -0.00005 -0.00001 -0.00025 -0.00025 -3.13833 D4 -0.00515 0.00020 0.00001 0.00177 0.00178 -0.00337 D5 0.00435 0.00002 -0.00001 0.00165 0.00164 0.00599 D6 3.14087 0.00025 0.00000 0.00472 0.00468 -3.13763 D7 -3.14021 0.00000 -0.00001 0.00014 0.00016 -3.14005 D8 -0.00369 0.00023 0.00001 0.00321 0.00321 -0.00048 D9 -0.00588 -0.00011 0.00002 -0.00173 -0.00180 -0.00768 D10 3.11878 0.00036 0.00005 -0.00329 -0.00313 3.11565 D11 -3.13900 -0.00033 0.00000 -0.00365 -0.00374 3.14045 D12 -0.01433 0.00014 0.00003 -0.00521 -0.00506 -0.01939 D13 0.00646 0.00028 -0.00002 0.00522 0.00527 0.01173 D14 -3.10369 -0.00020 -0.00011 -0.00351 -0.00375 -3.10744 D15 -3.11787 0.00006 -0.00005 0.00735 0.00719 -3.11068 D16 0.05516 -0.00042 -0.00014 -0.00139 -0.00182 0.05334 D17 0.97777 0.00111 0.00006 -0.00168 -0.00132 0.97645 D18 -3.12740 -0.00015 -0.00004 -0.00407 -0.00418 -3.13158 D19 -0.91894 -0.00231 -0.00023 -0.01596 -0.01612 -0.93507 D20 -2.18127 0.00149 0.00010 -0.00343 -0.00285 -2.18412 D21 -0.00325 0.00024 0.00000 -0.00583 -0.00571 -0.00896 D22 2.20520 -0.00193 -0.00019 -0.01771 -0.01766 2.18755 D23 -0.00179 -0.00030 0.00000 -0.00537 -0.00534 -0.00714 D24 -3.13549 -0.00062 -0.00002 -0.00890 -0.00889 3.13880 D25 3.10886 0.00080 0.00009 0.00441 0.00434 3.11320 D26 -0.02484 0.00048 0.00007 0.00088 0.00079 -0.02405 D27 -2.17344 0.00523 0.00010 0.05004 0.05093 -2.12250 D28 0.01954 -0.00094 -0.00003 -0.00497 -0.00481 0.01473 D29 2.09305 -0.00258 0.00013 -0.01869 -0.01986 2.07320 D30 0.99979 0.00443 0.00001 0.04053 0.04138 1.04116 D31 -3.09042 -0.00174 -0.00012 -0.01447 -0.01437 -3.10479 D32 -1.01691 -0.00338 0.00004 -0.02820 -0.02941 -1.04632 D33 -0.00367 0.00015 0.00001 0.00193 0.00187 -0.00179 D34 -3.14010 -0.00009 0.00000 -0.00122 -0.00124 -3.14134 D35 3.12987 0.00048 0.00003 0.00559 0.00552 3.13539 D36 -0.00657 0.00024 0.00002 0.00244 0.00241 -0.00415 D37 -0.10916 0.00555 0.00026 0.02356 0.02294 -0.08622 D38 1.94405 0.00008 0.00003 -0.02271 -0.02056 1.92349 D39 2.05997 0.00480 0.00019 0.03076 0.02954 2.08951 D40 -2.17000 -0.00067 -0.00004 -0.01552 -0.01396 -2.18396 D41 -2.18889 -0.00125 0.00011 -0.01254 -0.01338 -2.20227 D42 -0.13568 -0.00672 -0.00012 -0.05882 -0.05688 -0.19256 D43 -0.16537 0.00530 0.00045 0.01666 0.01746 -0.14791 D44 2.06337 0.00095 0.00021 -0.01847 -0.01763 2.04574 D45 -2.22717 -0.00316 0.00025 -0.02944 -0.02929 -2.25645 D46 0.19861 -0.00774 -0.00051 -0.02434 -0.02486 0.17374 D47 -1.99005 0.02145 0.00149 0.09621 0.09999 -1.89005 Item Value Threshold Converged? Maximum Force 0.088368 0.000450 NO RMS Force 0.014566 0.000300 NO Maximum Displacement 0.218972 0.001800 NO RMS Displacement 0.035967 0.001200 NO Predicted change in Energy=-1.757693D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.397133 -0.728817 -0.074203 2 6 0 -2.010637 -0.743332 -0.077035 3 6 0 -1.272215 0.455769 -0.027813 4 6 0 -1.957895 1.679223 0.015288 5 6 0 -3.364847 1.681476 0.022808 6 6 0 -4.081978 0.495115 -0.020160 7 1 0 0.559467 -0.232123 -0.892841 8 1 0 -3.963990 -1.660812 -0.109403 9 1 0 -1.471760 -1.691360 -0.111486 10 6 0 0.227348 0.360213 0.000213 11 6 0 -1.257924 3.007396 0.026164 12 1 0 -3.888512 2.639081 0.059150 13 1 0 -5.172833 0.502228 -0.014360 14 1 0 -1.515688 3.610828 0.919250 15 8 0 0.170567 2.976151 -0.028884 16 8 0 1.844190 1.909535 1.439748 17 16 0 1.160601 1.779230 0.074477 18 1 0 -1.553761 3.591691 -0.873780 19 1 0 0.427816 -0.351081 0.893232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386574 0.000000 3 C 2.433243 1.409090 0.000000 4 C 2.806790 2.424887 1.403158 0.000000 5 C 2.412460 2.779127 2.425701 1.406974 0.000000 6 C 1.403546 2.414009 2.810048 2.432097 1.386930 7 H 4.070818 2.744506 2.139283 3.288625 4.460999 8 H 1.091412 2.158334 3.425233 3.898179 3.398137 9 H 2.152891 1.091023 2.158005 3.407818 3.870120 10 C 3.785285 2.496469 1.502867 2.552509 3.827547 11 C 4.306457 3.826903 2.552237 1.501373 2.489417 12 H 3.406166 3.871134 3.408726 2.156509 1.092041 13 H 2.161519 3.399240 3.900917 3.423744 2.158894 14 H 4.833146 4.494027 3.303120 2.178025 2.818759 15 O 5.143668 4.312137 2.904125 2.492854 3.765369 16 O 6.060067 4.919150 3.738871 4.066692 5.403129 17 S 5.204358 4.055001 2.771391 3.120660 4.526798 18 H 4.764885 4.431249 3.260204 2.147394 2.780796 19 H 3.963438 2.653551 2.095098 3.253388 4.390127 6 7 8 9 10 6 C 0.000000 7 H 4.778437 0.000000 8 H 2.160996 4.807972 0.000000 9 H 3.406207 2.620262 2.492418 0.000000 10 C 4.311485 1.121922 4.654447 2.666158 0.000000 11 C 3.780077 3.826482 5.397530 4.705633 3.035505 12 H 2.154137 5.379090 4.303856 4.962108 4.704999 13 H 1.090894 5.845534 2.479732 4.303394 5.402068 14 H 4.144395 4.728448 5.902754 5.401624 3.801225 15 O 4.923388 3.345249 6.213088 4.948709 2.616716 16 O 6.265093 3.417336 6.991581 5.135007 2.662112 17 S 5.398383 2.311408 6.174879 4.359920 1.700025 18 H 4.087705 4.368942 5.829431 5.338393 3.791921 19 H 4.678522 1.794864 4.691336 2.532626 1.159141 11 12 13 14 15 11 C 0.000000 12 H 2.656451 0.000000 13 H 4.648012 2.494198 0.000000 14 H 1.108231 2.704507 4.889758 0.000000 15 O 1.429893 4.074001 5.888330 2.035983 0.000000 16 O 3.581429 5.941562 7.302983 3.801855 2.468920 17 S 2.712930 5.121827 6.461502 3.351256 1.556750 18 H 1.113023 2.688659 4.835398 1.793537 2.016444 19 H 3.856539 5.316713 5.737519 4.413004 3.462216 16 17 18 19 16 O 0.000000 17 S 1.532396 0.000000 18 H 4.441637 3.398819 0.000000 19 H 2.723083 2.396989 4.753360 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 -3.003393 -0.959006 0.077758 2 6 0 -1.726988 -1.477948 -0.077414 3 6 0 -0.600053 -0.633024 -0.118107 4 6 0 -0.781632 0.754008 -0.008459 5 6 0 -2.080950 1.268839 0.153707 6 6 0 -3.182878 0.427798 0.198185 7 1 0 0.751038 -1.911783 -1.174449 8 1 0 -3.872432 -1.618401 0.111647 9 1 0 -1.579406 -2.555450 -0.164254 10 6 0 0.754467 -1.269646 -0.254472 11 6 0 0.352980 1.734354 -0.083943 12 1 0 -2.210761 2.349643 0.240686 13 1 0 -4.188320 0.831957 0.323850 14 1 0 0.429228 2.359704 0.827813 15 8 0 1.656615 1.186295 -0.295512 16 8 0 2.967666 -0.466050 0.987634 17 16 0 2.144690 -0.291963 -0.293242 18 1 0 0.198960 2.416320 -0.949979 19 1 0 0.773084 -2.034784 0.616060 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3547122 0.6869425 0.5616186 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 340.5409498499 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.007391 0.001971 -0.002996 Ang= -0.94 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) = -0.526801017227E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9985 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 -0.004879649 -0.000158663 0.000118531 2 6 0.005712148 -0.002867600 -0.000132763 3 6 0.003590149 0.007600376 -0.000658133 4 6 0.006812470 -0.003580066 0.000148115 5 6 0.000810158 0.006455555 -0.000065209 6 6 -0.002813580 -0.003820968 -0.000270714 7 1 0.000102291 0.000914493 0.001966390 8 1 0.001150607 0.000461359 -0.000049518 9 1 -0.001433751 -0.000308078 -0.000129585 10 6 -0.036718316 -0.059331416 0.013016153 11 6 -0.003516426 0.001304923 0.001476826 12 1 -0.000873809 -0.000959805 0.000205540 13 1 0.001020754 0.000705279 0.000122144 14 1 0.001556343 -0.001345731 0.002575342 15 8 -0.041687382 0.039006071 -0.012931537 16 8 -0.024900205 -0.013476886 -0.039448619 17 16 0.089187875 0.017899297 0.046054759 18 1 0.003005946 0.000891506 -0.000851498 19 1 0.003874379 0.010610353 -0.011146223 ------------------------------------------------------------------- Cartesian Forces: Max 0.089187875 RMS 0.019547213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051280325 RMS 0.009199449 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 6 DE= -2.46D-02 DEPred=-1.76D-02 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-01 DXNew= 8.4853D-01 8.7739D-01 Trust test= 1.40D+00 RLast= 2.92D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01817 0.01827 0.02011 0.02021 Eigenvalues --- 0.02127 0.02157 0.02199 0.02286 0.02383 Eigenvalues --- 0.04663 0.05419 0.06401 0.07831 0.08427 Eigenvalues --- 0.09434 0.11969 0.12789 0.13055 0.13245 Eigenvalues --- 0.15035 0.15938 0.16000 0.16000 0.16001 Eigenvalues --- 0.21999 0.22476 0.23027 0.24373 0.24696 Eigenvalues --- 0.25415 0.33297 0.33652 0.33668 0.33685 Eigenvalues --- 0.34619 0.37212 0.37282 0.37909 0.38332 Eigenvalues --- 0.39856 0.40633 0.41644 0.42724 0.45103 Eigenvalues --- 0.47124 0.48448 0.50697 0.52581 0.94308 Eigenvalues --- 1.14941 RFO step: Lambda=-7.92422853D-03 EMin= 1.80543197D-02 Quartic linear search produced a step of 1.12577. Iteration 1 RMS(Cart)= 0.03981927 RMS(Int)= 0.00304014 Iteration 2 RMS(Cart)= 0.00231731 RMS(Int)= 0.00177706 Iteration 3 RMS(Cart)= 0.00000741 RMS(Int)= 0.00177705 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00177705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62025 0.00339 0.01415 0.00547 0.01967 2.63992 R2 2.65232 -0.00063 -0.00949 0.00621 -0.00320 2.64912 R3 2.06247 -0.00099 -0.00873 0.00037 -0.00836 2.05411 R4 2.66279 0.00244 -0.02571 0.03165 0.00592 2.66871 R5 2.06173 -0.00044 -0.00931 0.00413 -0.00517 2.05656 R6 2.65158 0.00262 -0.04534 0.03329 -0.01286 2.63873 R7 2.84001 -0.00416 0.00260 -0.00997 -0.00750 2.83250 R8 2.65880 0.00220 -0.02027 0.02423 0.00390 2.66270 R9 2.83718 0.00133 0.03266 -0.02311 0.00891 2.84609 R10 2.62092 0.00332 0.01362 0.00469 0.01833 2.63925 R11 2.06366 -0.00042 -0.00754 0.00286 -0.00468 2.05898 R12 2.06149 -0.00102 -0.00866 0.00008 -0.00858 2.05291 R13 2.12013 -0.00202 0.00529 -0.00705 -0.00176 2.11836 R14 3.21258 0.04909 0.08895 0.05440 0.14396 3.35654 R15 2.19046 -0.01443 -0.05238 -0.01851 -0.07090 2.11956 R16 2.09425 0.00098 0.02280 -0.00846 0.01434 2.10859 R17 2.70211 -0.00534 -0.00342 -0.00921 -0.01249 2.68962 R18 2.10331 0.00036 0.03525 -0.02221 0.01304 2.11635 R19 2.94183 0.05128 0.10060 0.03661 0.13774 3.07958 R20 2.89581 -0.04740 -0.04818 -0.03567 -0.08385 2.81196 A1 2.09107 0.00005 -0.00727 0.00788 0.00059 2.09166 A2 2.10638 -0.00080 -0.00111 -0.00936 -0.01047 2.09591 A3 2.08572 0.00074 0.00838 0.00148 0.00987 2.09559 A4 2.11184 0.00006 -0.00061 -0.00401 -0.00474 2.10710 A5 2.09792 -0.00148 -0.00712 -0.00959 -0.01666 2.08126 A6 2.07340 0.00141 0.00775 0.01360 0.02141 2.09481 A7 2.07943 0.00004 0.00991 -0.00655 0.00343 2.08286 A8 2.05945 -0.00535 -0.03442 0.00541 -0.02857 2.03087 A9 2.14416 0.00532 0.02448 0.00107 0.02502 2.16918 A10 2.08314 -0.00084 0.00583 -0.00019 0.00593 2.08907 A11 2.14568 0.00904 0.03332 0.00206 0.03420 2.17988 A12 2.05416 -0.00819 -0.03890 -0.00180 -0.03995 2.01421 A13 2.11241 0.00059 0.00037 -0.00404 -0.00388 2.10853 A14 2.07271 0.00097 0.00621 0.01230 0.01860 2.09131 A15 2.09806 -0.00156 -0.00655 -0.00825 -0.01472 2.08334 A16 2.08842 0.00009 -0.00827 0.00691 -0.00142 2.08700 A17 2.08726 0.00069 0.00877 0.00170 0.01049 2.09776 A18 2.10750 -0.00079 -0.00049 -0.00861 -0.00908 2.09842 A19 1.89031 0.00118 0.01299 0.00596 0.01722 1.90753 A20 2.08921 -0.00440 -0.00271 -0.01673 -0.01816 2.07104 A21 1.79871 0.00766 0.06117 0.02467 0.08624 1.88496 A22 1.88910 0.00128 -0.00933 0.01100 0.00160 1.89071 A23 1.81118 -0.00084 -0.01172 0.00236 -0.01221 1.79897 A24 1.96450 -0.00430 -0.04808 -0.02441 -0.07317 1.89133 A25 1.95960 -0.00204 0.01563 -0.01576 -0.00334 1.95626 A26 2.03326 0.00302 -0.05363 0.02875 -0.02518 2.00808 A27 1.91200 0.00267 0.09008 -0.03686 0.05223 1.96424 A28 1.84968 -0.00173 -0.02255 0.00613 -0.01747 1.83221 A29 1.87961 0.00144 0.01273 0.02149 0.03089 1.91050 A30 1.81922 -0.00356 -0.03997 -0.00123 -0.03906 1.78016 A31 2.27783 -0.00328 0.06186 -0.03667 0.02566 2.30350 A32 1.86476 -0.00941 -0.05907 0.01470 -0.04475 1.82001 A33 1.93348 -0.01399 -0.11534 -0.00479 -0.11998 1.81350 A34 1.85196 0.01004 0.04634 0.01033 0.04407 1.89603 D1 -0.00123 -0.00003 -0.00194 -0.00079 -0.00254 -0.00377 D2 3.13373 0.00004 0.00034 -0.00157 -0.00110 3.13263 D3 -3.13833 -0.00002 -0.00028 -0.00109 -0.00130 -3.13963 D4 -0.00337 0.00005 0.00200 -0.00186 0.00014 -0.00323 D5 0.00599 0.00003 0.00184 0.00049 0.00233 0.00831 D6 -3.13763 0.00014 0.00527 0.00151 0.00665 -3.13098 D7 -3.14005 0.00002 0.00018 0.00076 0.00104 -3.13901 D8 -0.00048 0.00012 0.00361 0.00178 0.00536 0.00488 D9 -0.00768 -0.00007 -0.00203 0.00072 -0.00156 -0.00924 D10 3.11565 0.00010 -0.00352 -0.00406 -0.00723 3.10842 D11 3.14045 -0.00014 -0.00421 0.00157 -0.00287 3.13758 D12 -0.01939 0.00003 -0.00570 -0.00321 -0.00855 -0.02794 D13 0.01173 0.00017 0.00593 -0.00027 0.00579 0.01752 D14 -3.10744 -0.00020 -0.00422 -0.00409 -0.00858 -3.11602 D15 -3.11068 0.00011 0.00810 0.00471 0.01255 -3.09813 D16 0.05334 -0.00025 -0.00205 0.00090 -0.00182 0.05152 D17 0.97645 0.00091 -0.00149 -0.00312 -0.00347 0.97298 D18 -3.13158 0.00029 -0.00470 0.00445 -0.00001 -3.13159 D19 -0.93507 -0.00190 -0.01815 -0.01861 -0.03717 -0.97224 D20 -2.18412 0.00102 -0.00321 -0.00818 -0.00973 -2.19386 D21 -0.00896 0.00039 -0.00643 -0.00061 -0.00628 -0.01524 D22 2.18755 -0.00179 -0.01988 -0.02366 -0.04344 2.14411 D23 -0.00714 -0.00017 -0.00602 -0.00010 -0.00600 -0.01314 D24 3.13880 -0.00032 -0.01001 -0.00225 -0.01218 3.12662 D25 3.11320 0.00039 0.00489 0.00357 0.00794 3.12114 D26 -0.02405 0.00024 0.00089 0.00141 0.00177 -0.02228 D27 -2.12250 0.00189 0.05734 0.00785 0.06616 -2.05634 D28 0.01473 0.00020 -0.00541 0.02594 0.02051 0.03524 D29 2.07320 -0.00041 -0.02235 0.01576 -0.00884 2.06435 D30 1.04116 0.00145 0.04658 0.00408 0.05183 1.09300 D31 -3.10479 -0.00024 -0.01617 0.02217 0.00618 -3.09861 D32 -1.04632 -0.00085 -0.03311 0.01199 -0.02317 -1.06949 D33 -0.00179 0.00007 0.00211 -0.00001 0.00188 0.00009 D34 -3.14134 -0.00004 -0.00139 -0.00105 -0.00246 3.13939 D35 3.13539 0.00023 0.00622 0.00222 0.00811 -3.13968 D36 -0.00415 0.00012 0.00272 0.00118 0.00376 -0.00039 D37 -0.08622 0.00156 0.02583 -0.02177 0.00269 -0.08353 D38 1.92349 0.00102 -0.02315 -0.00372 -0.02178 1.90171 D39 2.08951 0.00089 0.03326 -0.01660 0.01373 2.10324 D40 -2.18396 0.00035 -0.01571 0.00144 -0.01074 -2.19470 D41 -2.20227 -0.00171 -0.01506 -0.02045 -0.03747 -2.23974 D42 -0.19256 -0.00225 -0.06404 -0.00241 -0.06194 -0.25450 D43 -0.14791 0.00180 0.01966 -0.05476 -0.03439 -0.18231 D44 2.04574 -0.00018 -0.01985 -0.05018 -0.06924 1.97650 D45 -2.25645 -0.00077 -0.03297 -0.02428 -0.05756 -2.31402 D46 0.17374 -0.00286 -0.02799 0.05014 0.02245 0.19620 D47 -1.89005 0.01289 0.11257 0.04331 0.16052 -1.72953 Item Value Threshold Converged? Maximum Force 0.051280 0.000450 NO RMS Force 0.009199 0.000300 NO Maximum Displacement 0.200504 0.001800 NO RMS Displacement 0.038901 0.001200 NO Predicted change in Energy=-1.327451D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.397433 -0.728229 -0.068397 2 6 0 -2.000548 -0.744287 -0.073022 3 6 0 -1.264919 0.460536 -0.032767 4 6 0 -1.947576 1.678181 0.000804 5 6 0 -3.356502 1.688340 0.015533 6 6 0 -4.080870 0.494739 -0.018793 7 1 0 0.566400 -0.282055 -0.874462 8 1 0 -3.953227 -1.661918 -0.097789 9 1 0 -1.479870 -1.699456 -0.103212 10 6 0 0.227691 0.328107 0.002805 11 6 0 -1.291465 3.033783 0.013644 12 1 0 -3.891151 2.636852 0.055867 13 1 0 -5.166973 0.513479 -0.004984 14 1 0 -1.527117 3.605151 0.942654 15 8 0 0.129969 3.016114 -0.056737 16 8 0 1.765367 1.803433 1.451411 17 16 0 1.212631 1.804690 0.069855 18 1 0 -1.561214 3.649829 -0.881872 19 1 0 0.497626 -0.316880 0.879827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396985 0.000000 3 C 2.441730 1.412220 0.000000 4 C 2.810282 2.424171 1.396354 0.000000 5 C 2.418373 2.786418 2.425810 1.409040 0.000000 6 C 1.401855 2.421955 2.816193 2.439645 1.396629 7 H 4.069495 2.728587 2.147935 3.305857 4.479253 8 H 1.086989 2.157688 3.425789 3.897257 3.404872 9 H 2.149777 1.088285 2.171803 3.411450 3.874662 10 C 3.776564 2.474030 1.498896 2.560173 3.833645 11 C 4.312141 3.845012 2.573802 1.506089 2.464669 12 H 3.403376 3.875964 3.411935 2.167849 1.089565 13 H 2.162668 3.407764 3.902512 3.423607 2.158362 14 H 4.826851 4.491475 3.302847 2.185654 2.807199 15 O 5.144201 4.322034 2.911575 2.471754 3.731445 16 O 5.947574 4.795507 3.631638 3.988219 5.320576 17 S 5.261890 4.103927 2.820557 3.163492 4.570937 18 H 4.816724 4.489488 3.313663 2.194491 2.806391 19 H 4.029866 2.707669 2.131612 3.275967 4.429697 6 7 8 9 10 6 C 0.000000 7 H 4.788810 0.000000 8 H 2.161875 4.788974 0.000000 9 H 3.403941 2.605969 2.473647 0.000000 10 C 4.311836 1.120990 4.631456 2.652925 0.000000 11 C 3.772079 3.903226 5.398796 4.738428 3.103004 12 H 2.151794 5.408817 4.301963 4.964186 4.722074 13 H 1.086352 5.853242 2.492819 4.301332 5.397854 14 H 4.137717 4.774421 5.891566 5.406933 3.834278 15 O 4.908151 3.425940 6.209521 4.983005 2.690442 16 O 6.168685 3.346112 6.863745 5.021817 2.576722 17 S 5.453897 2.379885 6.223469 4.422505 1.776204 18 H 4.128943 4.470628 5.878024 5.406272 3.875136 19 H 4.735913 1.755982 4.751310 2.605451 1.121624 11 12 13 14 15 11 C 0.000000 12 H 2.630153 0.000000 13 H 4.622969 2.477930 0.000000 14 H 1.115820 2.704191 4.868778 0.000000 15 O 1.423285 4.040536 5.858622 2.022791 0.000000 16 O 3.595158 5.885434 7.200167 3.787542 2.533699 17 S 2.790041 5.171198 6.509392 3.392589 1.629641 18 H 1.119922 2.708151 4.858716 1.825391 1.985584 19 H 3.895903 5.353953 5.793105 4.414279 3.481547 16 17 18 19 16 O 0.000000 17 S 1.488024 0.000000 18 H 4.463130 3.464757 0.000000 19 H 2.535666 2.380829 4.803872 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 -2.997716 -0.972725 0.064728 2 6 0 -1.709536 -1.489052 -0.095170 3 6 0 -0.587762 -0.631868 -0.130167 4 6 0 -0.776318 0.746824 -0.014146 5 6 0 -2.076764 1.261517 0.157098 6 6 0 -3.183441 0.410481 0.196799 7 1 0 0.755059 -1.943470 -1.174270 8 1 0 -3.853622 -1.642222 0.092055 9 1 0 -1.575756 -2.565055 -0.188365 10 6 0 0.751094 -1.292873 -0.261404 11 6 0 0.323547 1.774363 -0.066711 12 1 0 -2.224871 2.335870 0.261889 13 1 0 -4.181722 0.817302 0.331307 14 1 0 0.406301 2.349445 0.885910 15 8 0 1.627214 1.250704 -0.294692 16 8 0 2.857046 -0.535430 1.015601 17 16 0 2.204965 -0.273085 -0.295956 18 1 0 0.205549 2.486150 -0.923250 19 1 0 0.856914 -2.030866 0.576576 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2770173 0.6910064 0.5610269 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 340.0086625971 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.006639 0.002765 -0.001770 Ang= -0.85 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) = -0.681451055357E-01 A.U. after 18 cycles NFock= 17 Conv=0.28D-08 -V/T= 0.9980 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 0.004631768 0.002020087 0.000087884 2 6 -0.005729823 0.001305976 -0.000190581 3 6 0.008384830 -0.003569371 0.001081452 4 6 -0.003477383 0.008899077 -0.000918771 5 6 -0.002395009 -0.005007469 -0.000499741 6 6 0.003951526 0.002545110 0.000130459 7 1 -0.001416873 0.003390951 0.002192102 8 1 -0.000351415 -0.000689625 -0.000056769 9 1 0.000442123 0.000224999 0.000089849 10 6 -0.014090363 -0.020944584 -0.005898404 11 6 0.004972595 -0.005558220 0.003762127 12 1 0.000164613 0.000093287 -0.000099370 13 1 -0.000763877 0.000034598 -0.000026515 14 1 -0.000420057 -0.002525635 -0.001719372 15 8 -0.004891198 0.015076452 -0.010575088 16 8 -0.005074760 -0.000754744 -0.016947365 17 16 0.017403694 0.007399588 0.026180743 18 1 -0.001060967 -0.003385192 0.003243143 19 1 -0.000279424 0.001444713 0.000164217 ------------------------------------------------------------------- Cartesian Forces: Max 0.026180743 RMS 0.007015872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017748338 RMS 0.003330990 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.55D-02 DEPred=-1.33D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-01 DXNew= 1.4270D+00 1.1706D+00 Trust test= 1.17D+00 RLast= 3.90D-01 DXMaxT set to 1.17D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01804 0.01818 0.01822 0.02009 0.02018 Eigenvalues --- 0.02120 0.02153 0.02197 0.02281 0.02340 Eigenvalues --- 0.04520 0.05453 0.06502 0.07730 0.08304 Eigenvalues --- 0.10138 0.11805 0.12791 0.12930 0.13294 Eigenvalues --- 0.15524 0.15921 0.16000 0.16000 0.16008 Eigenvalues --- 0.21999 0.22473 0.23100 0.24346 0.24771 Eigenvalues --- 0.25940 0.29180 0.33652 0.33674 0.33685 Eigenvalues --- 0.33807 0.37206 0.37272 0.37566 0.38351 Eigenvalues --- 0.39873 0.40669 0.40769 0.42432 0.43926 Eigenvalues --- 0.46761 0.48446 0.50374 0.52651 0.91811 Eigenvalues --- 1.14907 RFO step: Lambda=-3.05559772D-03 EMin= 1.80437465D-02 Quartic linear search produced a step of 0.21366. Iteration 1 RMS(Cart)= 0.01533250 RMS(Int)= 0.00073254 Iteration 2 RMS(Cart)= 0.00058597 RMS(Int)= 0.00028051 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00028051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63992 -0.00501 0.00420 -0.01116 -0.00692 2.63300 R2 2.64912 -0.00145 -0.00068 -0.00543 -0.00607 2.64305 R3 2.05411 0.00077 -0.00179 0.00204 0.00025 2.05436 R4 2.66871 -0.00122 0.00126 -0.00682 -0.00557 2.66314 R5 2.05656 0.00001 -0.00111 -0.00095 -0.00205 2.05451 R6 2.63873 0.00269 -0.00275 0.00140 -0.00136 2.63737 R7 2.83250 -0.00713 -0.00160 -0.01605 -0.01753 2.81497 R8 2.66270 -0.00024 0.00083 -0.00354 -0.00273 2.65997 R9 2.84609 -0.00368 0.00190 -0.00799 -0.00616 2.83994 R10 2.63925 -0.00456 0.00392 -0.01016 -0.00622 2.63302 R11 2.05898 0.00000 -0.00100 -0.00079 -0.00179 2.05718 R12 2.05291 0.00076 -0.00183 0.00200 0.00017 2.05308 R13 2.11836 -0.00399 -0.00038 -0.01075 -0.01112 2.10724 R14 3.35654 0.01775 0.03076 0.03348 0.06433 3.42087 R15 2.11956 -0.00077 -0.01515 0.00036 -0.01478 2.10478 R16 2.10859 -0.00264 0.00306 -0.00582 -0.00276 2.10583 R17 2.68962 -0.00102 -0.00267 -0.00098 -0.00375 2.68587 R18 2.11635 -0.00420 0.00279 -0.00928 -0.00649 2.10985 R19 3.07958 0.00955 0.02943 0.01924 0.04858 3.12815 R20 2.81196 -0.01762 -0.01792 -0.01443 -0.03234 2.77961 A1 2.09166 0.00056 0.00013 0.00027 0.00042 2.09208 A2 2.09591 -0.00033 -0.00224 -0.00059 -0.00284 2.09308 A3 2.09559 -0.00023 0.00211 0.00032 0.00242 2.09801 A4 2.10710 0.00070 -0.00101 0.00287 0.00182 2.10892 A5 2.08126 0.00016 -0.00356 0.00244 -0.00110 2.08017 A6 2.09481 -0.00086 0.00457 -0.00532 -0.00073 2.09408 A7 2.08286 -0.00088 0.00073 -0.00237 -0.00163 2.08123 A8 2.03087 0.00038 -0.00610 0.00091 -0.00505 2.02583 A9 2.16918 0.00050 0.00535 0.00142 0.00660 2.17578 A10 2.08907 -0.00150 0.00127 -0.00255 -0.00121 2.08786 A11 2.17988 0.00113 0.00731 -0.00190 0.00507 2.18495 A12 2.01421 0.00038 -0.00854 0.00442 -0.00386 2.01035 A13 2.10853 0.00053 -0.00083 0.00162 0.00072 2.10925 A14 2.09131 -0.00046 0.00397 -0.00232 0.00169 2.09299 A15 2.08334 -0.00007 -0.00314 0.00071 -0.00240 2.08094 A16 2.08700 0.00059 -0.00030 0.00013 -0.00016 2.08685 A17 2.09776 -0.00027 0.00224 0.00016 0.00240 2.10016 A18 2.09842 -0.00031 -0.00194 -0.00029 -0.00223 2.09618 A19 1.90753 0.00095 0.00368 0.00665 0.01035 1.91788 A20 2.07104 -0.00189 -0.00388 -0.00693 -0.01086 2.06019 A21 1.88496 0.00032 0.01843 -0.00012 0.01794 1.90290 A22 1.89071 0.00032 0.00034 -0.00582 -0.00534 1.88537 A23 1.79897 0.00078 -0.00261 0.01210 0.00888 1.80785 A24 1.89133 -0.00011 -0.01563 -0.00314 -0.01872 1.87261 A25 1.95626 -0.00217 -0.00071 -0.00915 -0.01016 1.94610 A26 2.00808 0.00755 -0.00538 0.02676 0.02078 2.02885 A27 1.96424 -0.00442 0.01116 -0.02664 -0.01535 1.94888 A28 1.83221 -0.00102 -0.00373 0.00725 0.00402 1.83623 A29 1.91050 0.00137 0.00660 0.00078 0.00701 1.91750 A30 1.78016 -0.00099 -0.00835 0.00386 -0.00447 1.77569 A31 2.30350 -0.00932 0.00548 -0.04112 -0.03604 2.26746 A32 1.82001 0.00152 -0.00956 0.01182 0.00152 1.82153 A33 1.81350 0.00105 -0.02564 0.02876 0.00294 1.81643 A34 1.89603 0.00180 0.00942 0.01281 0.02141 1.91744 D1 -0.00377 0.00001 -0.00054 0.00010 -0.00047 -0.00424 D2 3.13263 -0.00016 -0.00023 -0.00215 -0.00251 3.13012 D3 -3.13963 0.00005 -0.00028 -0.00029 -0.00053 -3.14016 D4 -0.00323 -0.00012 0.00003 -0.00254 -0.00258 -0.00581 D5 0.00831 0.00009 0.00050 0.00075 0.00131 0.00963 D6 -3.13098 -0.00001 0.00142 -0.00137 0.00008 -3.13090 D7 -3.13901 0.00005 0.00022 0.00114 0.00136 -3.13765 D8 0.00488 -0.00006 0.00115 -0.00098 0.00013 0.00501 D9 -0.00924 -0.00015 -0.00033 -0.00134 -0.00177 -0.01101 D10 3.10842 -0.00030 -0.00155 -0.00301 -0.00486 3.10356 D11 3.13758 0.00001 -0.00061 0.00090 0.00030 3.13788 D12 -0.02794 -0.00013 -0.00183 -0.00077 -0.00280 -0.03074 D13 0.01752 0.00019 0.00124 0.00170 0.00311 0.02063 D14 -3.11602 0.00047 -0.00183 0.00488 0.00315 -3.11287 D15 -3.09813 0.00035 0.00268 0.00352 0.00667 -3.09146 D16 0.05152 0.00063 -0.00039 0.00671 0.00672 0.05823 D17 0.97298 0.00089 -0.00074 0.00591 0.00552 0.97850 D18 -3.13159 0.00067 0.00000 -0.00175 -0.00132 -3.13291 D19 -0.97224 -0.00063 -0.00794 -0.01138 -0.01952 -0.99175 D20 -2.19386 0.00072 -0.00208 0.00408 0.00210 -2.19176 D21 -0.01524 0.00050 -0.00134 -0.00357 -0.00474 -0.01998 D22 2.14411 -0.00081 -0.00928 -0.01320 -0.02294 2.12117 D23 -0.01314 -0.00012 -0.00128 -0.00090 -0.00232 -0.01547 D24 3.12662 0.00007 -0.00260 0.00234 -0.00030 3.12632 D25 3.12114 -0.00036 0.00170 -0.00382 -0.00232 3.11881 D26 -0.02228 -0.00018 0.00038 -0.00057 -0.00030 -0.02259 D27 -2.05634 -0.00147 0.01414 0.00494 0.01954 -2.03680 D28 0.03524 0.00105 0.00438 0.02719 0.03232 0.06756 D29 2.06435 0.00178 -0.00189 0.03144 0.02951 2.09386 D30 1.09300 -0.00120 0.01107 0.00803 0.01957 1.11257 D31 -3.09861 0.00132 0.00132 0.03028 0.03235 -3.06626 D32 -1.06949 0.00205 -0.00495 0.03453 0.02954 -1.03995 D33 0.00009 -0.00002 0.00040 -0.00033 0.00009 0.00018 D34 3.13939 0.00009 -0.00053 0.00179 0.00132 3.14071 D35 -3.13968 -0.00020 0.00173 -0.00356 -0.00192 3.14158 D36 -0.00039 -0.00009 0.00080 -0.00143 -0.00069 -0.00107 D37 -0.08353 -0.00232 0.00057 -0.02620 -0.02634 -0.10988 D38 1.90171 0.00065 -0.00465 0.00355 -0.00097 1.90074 D39 2.10324 -0.00222 0.00293 -0.02772 -0.02533 2.07791 D40 -2.19470 0.00075 -0.00229 0.00203 0.00004 -2.19466 D41 -2.23974 -0.00122 -0.00800 -0.01802 -0.02652 -2.26626 D42 -0.25450 0.00175 -0.01323 0.01173 -0.00115 -0.25565 D43 -0.18231 -0.00245 -0.00735 -0.06606 -0.07315 -0.25546 D44 1.97650 -0.00119 -0.01479 -0.05540 -0.06973 1.90677 D45 -2.31402 -0.00044 -0.01230 -0.05049 -0.06239 -2.37641 D46 0.19620 0.00256 0.00480 0.06188 0.06613 0.26233 D47 -1.72953 -0.00003 0.03430 0.01901 0.05342 -1.67611 Item Value Threshold Converged? Maximum Force 0.017748 0.000450 NO RMS Force 0.003331 0.000300 NO Maximum Displacement 0.075811 0.001800 NO RMS Displacement 0.015419 0.001200 NO Predicted change in Energy=-1.990580D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.396468 -0.722766 -0.073171 2 6 0 -2.003301 -0.743157 -0.076994 3 6 0 -1.263274 0.455373 -0.033070 4 6 0 -1.941528 1.674631 0.001325 5 6 0 -3.348974 1.687726 0.016878 6 6 0 -4.075037 0.499092 -0.020114 7 1 0 0.564765 -0.295462 -0.861922 8 1 0 -3.952603 -1.656290 -0.106078 9 1 0 -1.487176 -1.699547 -0.107590 10 6 0 0.218507 0.308696 0.009030 11 6 0 -1.289215 3.028447 0.014328 12 1 0 -3.882742 2.635605 0.058104 13 1 0 -5.161124 0.523354 -0.006747 14 1 0 -1.514915 3.581600 0.955009 15 8 0 0.127641 3.044515 -0.096854 16 8 0 1.761833 1.819537 1.448152 17 16 0 1.220999 1.814326 0.080291 18 1 0 -1.593296 3.640948 -0.868235 19 1 0 0.496726 -0.316219 0.888023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393322 0.000000 3 C 2.437240 1.409271 0.000000 4 C 2.805336 2.419845 1.395637 0.000000 5 C 2.412640 2.780079 2.423084 1.407593 0.000000 6 C 1.398644 2.416300 2.812133 2.436024 1.393337 7 H 4.061537 2.722408 2.143006 3.302721 4.474670 8 H 1.087123 2.152774 3.420079 3.892427 3.400283 9 H 2.144920 1.087199 2.167802 3.406372 3.867221 10 C 3.760148 2.459721 1.489617 2.555697 3.824749 11 C 4.303460 3.839695 2.573642 1.502831 2.457671 12 H 3.395932 3.868667 3.409302 2.166797 1.088615 13 H 2.161304 3.403062 3.898532 3.419254 2.154114 14 H 4.808842 4.472927 3.288300 2.174406 2.798324 15 O 5.158712 4.346006 2.939790 2.483481 3.733719 16 O 5.948596 4.803093 3.634038 3.978591 5.309074 17 S 5.270805 4.118442 2.833939 3.166595 4.572166 18 H 4.788064 4.473762 3.309729 2.178028 2.771445 19 H 4.030649 2.713608 2.131048 3.270290 4.423132 6 7 8 9 10 6 C 0.000000 7 H 4.782020 0.000000 8 H 2.160567 4.778051 0.000000 9 H 3.396864 2.598256 2.465807 0.000000 10 C 4.297862 1.115105 4.612220 2.637422 0.000000 11 C 3.762928 3.905564 5.390259 4.733707 3.109711 12 H 2.146576 5.405360 4.295603 4.955778 4.715629 13 H 1.086441 5.847015 2.494241 4.295271 5.383935 14 H 4.123947 4.760033 5.873986 5.387058 3.822503 15 O 4.914017 3.454251 6.224631 5.011374 2.739374 16 O 6.161852 3.353003 6.866715 5.035905 2.595297 17 S 5.457830 2.402001 6.232661 4.440362 1.810246 18 H 4.092628 4.489164 5.848756 5.395436 3.893087 19 H 4.731856 1.751390 4.751900 2.615475 1.113801 11 12 13 14 15 11 C 0.000000 12 H 2.623475 0.000000 13 H 4.611682 2.469832 0.000000 14 H 1.114360 2.702951 4.855170 0.000000 15 O 1.421302 4.034153 5.859642 2.023084 0.000000 16 O 3.581370 5.870215 7.191950 3.753017 2.560898 17 S 2.789196 5.169445 6.511964 3.372479 1.655348 18 H 1.116486 2.666529 4.815698 1.825893 1.977975 19 H 3.890979 5.346192 5.789366 4.386819 3.521468 16 17 18 19 16 O 0.000000 17 S 1.470908 0.000000 18 H 4.465432 3.486619 0.000000 19 H 2.544738 2.390862 4.807474 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 -3.001513 -0.960380 0.059251 2 6 0 -1.720141 -1.483506 -0.101284 3 6 0 -0.593187 -0.637838 -0.130677 4 6 0 -0.772078 0.741014 -0.009976 5 6 0 -2.068137 1.261943 0.163756 6 6 0 -3.177850 0.420093 0.198550 7 1 0 0.740071 -1.958045 -1.166026 8 1 0 -3.860401 -1.626464 0.081163 9 1 0 -1.594899 -2.559149 -0.197768 10 6 0 0.728731 -1.312845 -0.256605 11 6 0 0.327275 1.764501 -0.058923 12 1 0 -2.211734 2.335531 0.272713 13 1 0 -4.172674 0.835192 0.334091 14 1 0 0.415952 2.315172 0.905802 15 8 0 1.632979 1.271985 -0.328487 16 8 0 2.854781 -0.535411 1.012676 17 16 0 2.213489 -0.277647 -0.285735 18 1 0 0.179934 2.487874 -0.896517 19 1 0 0.847244 -2.038237 0.580241 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2701675 0.6903050 0.5601847 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9147113936 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000061 -0.000098 0.001199 Ang= 0.14 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) = -0.709228579582E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9979 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 0.002167982 -0.001363067 -0.000067464 2 6 -0.004433627 -0.001478765 -0.000184860 3 6 0.006421175 -0.002081676 0.001397726 4 6 -0.002005537 0.007388792 -0.000769380 5 6 -0.002598353 -0.002397243 -0.000576486 6 6 0.000253905 0.002512105 0.000129054 7 1 -0.000544248 0.002886840 0.000679142 8 1 -0.000779068 -0.000770615 -0.000045440 9 1 0.000936858 -0.000637267 -0.000016618 10 6 -0.003003538 -0.006274710 -0.004801823 11 6 0.004610610 -0.003430538 0.004311058 12 1 -0.000000540 0.000892398 -0.000017659 13 1 -0.001043228 -0.000217721 0.000003484 14 1 -0.000566385 -0.001326706 -0.001107681 15 8 0.001616991 0.003982848 -0.008438857 16 8 -0.002065806 -0.000329915 -0.006121774 17 16 0.002524791 0.004120642 0.011659481 18 1 -0.001261117 -0.001120803 0.001898090 19 1 -0.000230866 -0.000354597 0.002070006 ------------------------------------------------------------------- Cartesian Forces: Max 0.011659481 RMS 0.003233667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006453639 RMS 0.001513452 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -2.78D-03 DEPred=-1.99D-03 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 1.9687D+00 6.1016D-01 Trust test= 1.40D+00 RLast= 2.03D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01606 0.01811 0.01819 0.01973 0.02016 Eigenvalues --- 0.02039 0.02120 0.02152 0.02206 0.02289 Eigenvalues --- 0.04073 0.05347 0.06490 0.07817 0.08057 Eigenvalues --- 0.09990 0.11914 0.12850 0.12937 0.13282 Eigenvalues --- 0.15624 0.16000 0.16000 0.16003 0.16064 Eigenvalues --- 0.21999 0.22502 0.22742 0.23627 0.24450 Eigenvalues --- 0.24845 0.31671 0.33653 0.33673 0.33685 Eigenvalues --- 0.33821 0.36981 0.37253 0.37508 0.38393 Eigenvalues --- 0.39620 0.39926 0.40789 0.42448 0.44600 Eigenvalues --- 0.47048 0.48446 0.51503 0.52893 0.90526 Eigenvalues --- 1.13936 RFO step: Lambda=-1.19659169D-03 EMin= 1.60565044D-02 Quartic linear search produced a step of 0.70594. Iteration 1 RMS(Cart)= 0.02325506 RMS(Int)= 0.00145442 Iteration 2 RMS(Cart)= 0.00117600 RMS(Int)= 0.00067547 Iteration 3 RMS(Cart)= 0.00000375 RMS(Int)= 0.00067546 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63300 -0.00044 -0.00489 0.00397 -0.00084 2.63216 R2 2.64305 0.00226 -0.00428 0.00927 0.00512 2.64817 R3 2.05436 0.00106 0.00018 0.00354 0.00372 2.05808 R4 2.66314 0.00348 -0.00393 0.01345 0.00947 2.67261 R5 2.05451 0.00101 -0.00145 0.00428 0.00283 2.05734 R6 2.63737 0.00375 -0.00096 0.00992 0.00917 2.64655 R7 2.81497 -0.00181 -0.01238 0.00290 -0.00897 2.80600 R8 2.65997 0.00242 -0.00193 0.00828 0.00627 2.66623 R9 2.83994 -0.00126 -0.00435 0.00143 -0.00302 2.83691 R10 2.63302 -0.00029 -0.00439 0.00376 -0.00059 2.63243 R11 2.05718 0.00078 -0.00127 0.00329 0.00203 2.05921 R12 2.05308 0.00104 0.00012 0.00344 0.00356 2.05664 R13 2.10724 -0.00226 -0.00785 -0.00405 -0.01190 2.09534 R14 3.42087 0.00506 0.04541 0.00380 0.04938 3.47025 R15 2.10478 0.00177 -0.01044 0.00672 -0.00372 2.10106 R16 2.10583 -0.00148 -0.00195 -0.00165 -0.00360 2.10224 R17 2.68587 0.00037 -0.00265 0.00150 -0.00157 2.68430 R18 2.10985 -0.00177 -0.00458 -0.00023 -0.00482 2.10504 R19 3.12815 0.00002 0.03429 0.00000 0.03383 3.16198 R20 2.77961 -0.00645 -0.02283 -0.00357 -0.02640 2.75321 A1 2.09208 0.00011 0.00030 -0.00119 -0.00082 2.09126 A2 2.09308 0.00022 -0.00200 0.00335 0.00131 2.09439 A3 2.09801 -0.00034 0.00171 -0.00216 -0.00049 2.09752 A4 2.10892 0.00041 0.00128 0.00223 0.00342 2.11233 A5 2.08017 0.00033 -0.00077 0.00243 0.00170 2.08187 A6 2.09408 -0.00074 -0.00051 -0.00466 -0.00513 2.08895 A7 2.08123 -0.00075 -0.00115 -0.00272 -0.00391 2.07732 A8 2.02583 0.00192 -0.00356 0.00827 0.00505 2.03088 A9 2.17578 -0.00117 0.00466 -0.00558 -0.00125 2.17454 A10 2.08786 -0.00075 -0.00086 -0.00126 -0.00194 2.08593 A11 2.18495 -0.00066 0.00358 -0.00484 -0.00209 2.18286 A12 2.01035 0.00141 -0.00272 0.00610 0.00403 2.01438 A13 2.10925 0.00055 0.00051 0.00246 0.00279 2.11205 A14 2.09299 -0.00072 0.00119 -0.00488 -0.00360 2.08939 A15 2.08094 0.00018 -0.00170 0.00242 0.00081 2.08175 A16 2.08685 0.00043 -0.00011 0.00045 0.00037 2.08722 A17 2.10016 -0.00046 0.00169 -0.00254 -0.00087 2.09929 A18 2.09618 0.00003 -0.00158 0.00209 0.00050 2.09668 A19 1.91788 0.00090 0.00731 0.00701 0.01494 1.93282 A20 2.06019 -0.00028 -0.00766 0.00122 -0.00697 2.05322 A21 1.90290 -0.00077 0.01266 -0.00464 0.00725 1.91015 A22 1.88537 -0.00087 -0.00377 -0.01545 -0.01892 1.86645 A23 1.80785 0.00099 0.00627 0.01281 0.01866 1.82652 A24 1.87261 0.00020 -0.01322 0.00064 -0.01248 1.86013 A25 1.94610 -0.00116 -0.00717 -0.00299 -0.01027 1.93583 A26 2.02885 0.00447 0.01467 0.01103 0.02358 2.05243 A27 1.94888 -0.00282 -0.01084 -0.01009 -0.02032 1.92856 A28 1.83623 -0.00026 0.00284 0.00802 0.01247 1.84870 A29 1.91750 0.00034 0.00495 -0.00774 -0.00325 1.91425 A30 1.77569 -0.00041 -0.00315 0.00230 -0.00096 1.77473 A31 2.26746 -0.00504 -0.02544 -0.01953 -0.04631 2.22115 A32 1.82153 0.00210 0.00107 0.00497 0.00393 1.82546 A33 1.81643 0.00041 0.00207 0.00195 0.00347 1.81991 A34 1.91744 0.00052 0.01511 0.00645 0.02273 1.94017 D1 -0.00424 0.00000 -0.00033 -0.00040 -0.00086 -0.00510 D2 3.13012 -0.00010 -0.00177 0.00030 -0.00185 3.12827 D3 -3.14016 0.00004 -0.00038 -0.00032 -0.00062 -3.14078 D4 -0.00581 -0.00006 -0.00182 0.00039 -0.00161 -0.00741 D5 0.00963 0.00008 0.00093 0.00124 0.00233 0.01196 D6 -3.13090 0.00000 0.00006 0.00096 0.00113 -3.12977 D7 -3.13765 0.00005 0.00096 0.00117 0.00210 -3.13555 D8 0.00501 -0.00003 0.00009 0.00089 0.00090 0.00590 D9 -0.01101 -0.00012 -0.00125 -0.00098 -0.00239 -0.01340 D10 3.10356 -0.00025 -0.00343 -0.00175 -0.00606 3.09750 D11 3.13788 -0.00002 0.00021 -0.00172 -0.00143 3.13645 D12 -0.03074 -0.00015 -0.00198 -0.00249 -0.00510 -0.03584 D13 0.02063 0.00015 0.00219 0.00150 0.00410 0.02473 D14 -3.11287 0.00038 0.00223 0.00146 0.00406 -3.10881 D15 -3.09146 0.00024 0.00471 0.00212 0.00800 -3.08346 D16 0.05823 0.00047 0.00474 0.00208 0.00796 0.06620 D17 0.97850 0.00087 0.00390 0.00550 0.00982 0.98832 D18 -3.13291 0.00023 -0.00093 -0.00872 -0.00876 3.14152 D19 -0.99175 -0.00036 -0.01378 -0.01090 -0.02474 -1.01649 D20 -2.19176 0.00074 0.00148 0.00474 0.00588 -2.18588 D21 -0.01998 0.00011 -0.00334 -0.00948 -0.01270 -0.03268 D22 2.12117 -0.00049 -0.01619 -0.01166 -0.02868 2.09250 D23 -0.01547 -0.00009 -0.00164 -0.00074 -0.00276 -0.01823 D24 3.12632 0.00004 -0.00022 -0.00073 -0.00109 3.12523 D25 3.11881 -0.00031 -0.00164 -0.00075 -0.00275 3.11606 D26 -0.02259 -0.00018 -0.00021 -0.00074 -0.00108 -0.02366 D27 -2.03680 -0.00104 0.01380 0.01865 0.03355 -2.00325 D28 0.06756 0.00102 0.02281 0.03527 0.05994 0.12750 D29 2.09386 0.00144 0.02083 0.03832 0.05934 2.15320 D30 1.11257 -0.00081 0.01382 0.01864 0.03354 1.14611 D31 -3.06626 0.00125 0.02284 0.03526 0.05993 -3.00633 D32 -1.03995 0.00167 0.02085 0.03831 0.05932 -0.98063 D33 0.00018 -0.00003 0.00006 -0.00067 -0.00052 -0.00034 D34 3.14071 0.00005 0.00093 -0.00039 0.00068 3.14139 D35 3.14158 -0.00016 -0.00136 -0.00067 -0.00219 3.13939 D36 -0.00107 -0.00008 -0.00049 -0.00040 -0.00099 -0.00206 D37 -0.10988 -0.00171 -0.01860 -0.01531 -0.03548 -0.14536 D38 1.90074 -0.00014 -0.00069 -0.00541 -0.00722 1.89351 D39 2.07791 -0.00147 -0.01788 -0.01839 -0.03689 2.04102 D40 -2.19466 0.00010 0.00003 -0.00850 -0.00863 -2.20330 D41 -2.26626 -0.00064 -0.01872 -0.01048 -0.02982 -2.29608 D42 -0.25565 0.00094 -0.00081 -0.00059 -0.00156 -0.25720 D43 -0.25546 -0.00227 -0.05164 -0.06733 -0.11850 -0.37396 D44 1.90677 -0.00103 -0.04922 -0.05771 -0.10586 1.80091 D45 -2.37641 -0.00092 -0.04405 -0.06245 -0.10538 -2.48179 D46 0.26233 0.00220 0.04669 0.05457 0.09961 0.36194 D47 -1.67611 0.00049 0.03771 0.04726 0.08398 -1.59214 Item Value Threshold Converged? Maximum Force 0.006454 0.000450 NO RMS Force 0.001513 0.000300 NO Maximum Displacement 0.132840 0.001800 NO RMS Displacement 0.023595 0.001200 NO Predicted change in Energy=-1.102334D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.404247 -0.724567 -0.081223 2 6 0 -2.011628 -0.751271 -0.082786 3 6 0 -1.259492 0.445380 -0.032609 4 6 0 -1.935172 1.671584 0.002841 5 6 0 -3.345908 1.687654 0.018207 6 6 0 -4.077638 0.503012 -0.023091 7 1 0 0.581743 -0.296578 -0.844927 8 1 0 -3.966796 -1.656334 -0.119536 9 1 0 -1.497460 -1.710342 -0.115537 10 6 0 0.216786 0.294541 0.019270 11 6 0 -1.275286 3.019932 0.017004 12 1 0 -3.874778 2.639423 0.061257 13 1 0 -5.165500 0.532107 -0.010360 14 1 0 -1.475140 3.549841 0.974506 15 8 0 0.132459 3.065523 -0.167150 16 8 0 1.749524 1.853892 1.445223 17 16 0 1.227868 1.826094 0.085160 18 1 0 -1.634619 3.639068 -0.836464 19 1 0 0.496101 -0.308553 0.910578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392877 0.000000 3 C 2.443587 1.414284 0.000000 4 C 2.811901 2.425573 1.400492 0.000000 5 C 2.414974 2.781880 2.428777 1.410910 0.000000 6 C 1.401351 2.417682 2.818752 2.440572 1.393023 7 H 4.080997 2.741017 2.144879 3.305637 4.484263 8 H 1.089091 2.154802 3.428447 3.900962 3.403929 9 H 2.146805 1.088696 2.170401 3.412188 3.870533 10 C 3.763052 2.463730 1.484870 2.554886 3.825382 11 C 4.308526 3.843713 2.575078 1.501230 2.462202 12 H 3.399724 3.871548 3.415019 2.168454 1.089688 13 H 2.164778 3.405762 3.907034 3.425434 2.155695 14 H 4.806930 4.461530 3.270850 2.164165 2.807493 15 O 5.184637 4.378601 2.969980 2.499413 3.745920 16 O 5.961531 4.823686 3.636216 3.961148 5.294094 17 S 5.290562 4.143109 2.847315 3.167882 4.576360 18 H 4.768992 4.470486 3.314596 2.160037 2.732579 19 H 4.045918 2.733399 2.130756 3.264356 4.420656 6 7 8 9 10 6 C 0.000000 7 H 4.798395 0.000000 8 H 2.164339 4.802534 0.000000 9 H 3.400706 2.617980 2.469930 0.000000 10 C 4.299690 1.108807 4.618174 2.641281 0.000000 11 C 3.766918 3.897527 5.397252 4.737343 3.107095 12 H 2.147678 5.413118 4.300544 4.960177 4.716050 13 H 1.088325 5.866347 2.497616 4.300484 5.387608 14 H 4.129330 4.726102 5.874482 5.371984 3.791051 15 O 4.930734 3.459040 6.253167 5.046601 2.778526 16 O 6.159273 3.351570 6.888140 5.067804 2.610403 17 S 5.469064 2.405884 6.257295 4.469236 1.836378 18 H 4.057680 4.516817 5.830464 5.399512 3.917377 19 H 4.738087 1.757634 4.774420 2.644278 1.111832 11 12 13 14 15 11 C 0.000000 12 H 2.627566 0.000000 13 H 4.617769 2.472221 0.000000 14 H 1.112455 2.724178 4.867796 0.000000 15 O 1.420471 4.036295 5.874620 2.030350 0.000000 16 O 3.542447 5.845100 7.189117 3.673728 2.585091 17 S 2.774107 5.167114 6.523702 3.326935 1.673250 18 H 1.113938 2.612184 4.775225 1.820167 1.974715 19 H 3.874932 5.340083 5.797289 4.333254 3.560636 16 17 18 19 16 O 0.000000 17 S 1.456938 0.000000 18 H 4.454814 3.511424 0.000000 19 H 2.555990 2.402815 4.814129 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 -3.017991 -0.944091 0.049569 2 6 0 -1.742303 -1.480238 -0.109399 3 6 0 -0.599003 -0.647966 -0.129091 4 6 0 -0.764460 0.736898 -0.001995 5 6 0 -2.059437 1.269083 0.172593 6 6 0 -3.178555 0.439992 0.198960 7 1 0 0.744461 -1.969551 -1.153310 8 1 0 -3.886815 -1.600660 0.063049 9 1 0 -1.626609 -2.557878 -0.212184 10 6 0 0.713226 -1.332971 -0.245983 11 6 0 0.346335 1.745841 -0.045126 12 1 0 -2.190383 2.344789 0.287176 13 1 0 -4.170869 0.865839 0.334680 14 1 0 0.454163 2.259946 0.935499 15 8 0 1.644537 1.281064 -0.386287 16 8 0 2.849394 -0.524362 1.017798 17 16 0 2.221395 -0.285657 -0.274993 18 1 0 0.158845 2.498493 -0.844638 19 1 0 0.836574 -2.043370 0.600355 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2637346 0.6869582 0.5582771 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5237039935 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001094 0.000053 0.002171 Ang= 0.28 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) = -0.723605401934E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9979 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 0.001822763 0.000116351 0.000024030 2 6 -0.002021197 0.001190392 -0.000033349 3 6 -0.000851249 -0.000824104 0.001279260 4 6 -0.000610940 -0.000178038 -0.000851744 5 6 -0.000223638 -0.002200034 -0.000703126 6 6 0.001139174 0.001350762 0.000058764 7 1 -0.000504764 0.001102691 -0.000600908 8 1 -0.000169597 0.000267989 0.000003092 9 1 0.000474013 0.000121552 -0.000039783 10 6 0.002336130 0.003378092 -0.002082723 11 6 0.001705550 -0.000818850 0.004208136 12 1 0.000213594 0.000293937 -0.000003032 13 1 0.000071249 -0.000261478 0.000004310 14 1 -0.000074644 -0.000461518 -0.000073910 15 8 0.003493748 -0.005266232 -0.005841559 16 8 0.000512625 0.000245231 0.003959810 17 16 -0.006237073 0.001782494 -0.001462470 18 1 -0.000746678 0.000969972 0.000549005 19 1 -0.000329065 -0.000809209 0.001606198 ------------------------------------------------------------------- Cartesian Forces: Max 0.006237073 RMS 0.001901268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005682524 RMS 0.000989153 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -1.44D-03 DEPred=-1.10D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 1.9687D+00 8.7778D-01 Trust test= 1.30D+00 RLast= 2.93D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00927 0.01811 0.01819 0.01926 0.02016 Eigenvalues --- 0.02025 0.02121 0.02152 0.02205 0.02289 Eigenvalues --- 0.03904 0.05273 0.06464 0.07833 0.08050 Eigenvalues --- 0.10025 0.12223 0.12873 0.13034 0.13343 Eigenvalues --- 0.15546 0.15988 0.16000 0.16001 0.16014 Eigenvalues --- 0.21999 0.22495 0.23094 0.24204 0.24401 Eigenvalues --- 0.24812 0.33651 0.33669 0.33685 0.33751 Eigenvalues --- 0.36466 0.36940 0.37252 0.38042 0.38397 Eigenvalues --- 0.39925 0.40695 0.41670 0.44398 0.46812 Eigenvalues --- 0.47536 0.48452 0.51669 0.52889 0.94742 Eigenvalues --- 1.13330 RFO step: Lambda=-7.91711486D-04 EMin= 9.26959079D-03 Quartic linear search produced a step of 0.38870. Iteration 1 RMS(Cart)= 0.02387637 RMS(Int)= 0.00115222 Iteration 2 RMS(Cart)= 0.00101266 RMS(Int)= 0.00055587 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00055586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63216 -0.00191 -0.00033 -0.00644 -0.00668 2.62548 R2 2.64817 -0.00048 0.00199 -0.00316 -0.00104 2.64713 R3 2.05808 -0.00014 0.00145 -0.00079 0.00065 2.05874 R4 2.67261 -0.00128 0.00368 -0.00614 -0.00250 2.67011 R5 2.05734 0.00012 0.00110 -0.00022 0.00088 2.05822 R6 2.64655 -0.00167 0.00357 -0.00509 -0.00134 2.64521 R7 2.80600 -0.00058 -0.00349 -0.00360 -0.00653 2.79946 R8 2.66623 -0.00096 0.00244 -0.00418 -0.00183 2.66440 R9 2.83691 -0.00043 -0.00118 -0.00230 -0.00366 2.83325 R10 2.63243 -0.00178 -0.00023 -0.00600 -0.00619 2.62624 R11 2.05921 0.00015 0.00079 0.00005 0.00084 2.06005 R12 2.05664 -0.00008 0.00138 -0.00054 0.00084 2.05748 R13 2.09534 -0.00029 -0.00463 -0.00207 -0.00670 2.08865 R14 3.47025 -0.00337 0.01920 -0.00003 0.01941 3.48966 R15 2.10106 0.00164 -0.00145 0.00288 0.00143 2.10249 R16 2.10224 -0.00027 -0.00140 -0.00131 -0.00270 2.09953 R17 2.68430 0.00019 -0.00061 -0.00100 -0.00210 2.68220 R18 2.10504 0.00036 -0.00187 0.00023 -0.00164 2.10339 R19 3.16198 -0.00568 0.01315 -0.00330 0.00941 3.17139 R20 2.75321 0.00388 -0.01026 0.00065 -0.00962 2.74360 A1 2.09126 -0.00008 -0.00032 -0.00022 -0.00046 2.09080 A2 2.09439 0.00033 0.00051 0.00189 0.00235 2.09674 A3 2.09752 -0.00025 -0.00019 -0.00166 -0.00189 2.09563 A4 2.11233 0.00003 0.00133 0.00033 0.00156 2.11390 A5 2.08187 0.00047 0.00066 0.00348 0.00419 2.08606 A6 2.08895 -0.00050 -0.00199 -0.00381 -0.00576 2.08320 A7 2.07732 0.00017 -0.00152 0.00046 -0.00113 2.07619 A8 2.03088 0.00065 0.00196 0.00141 0.00373 2.03461 A9 2.17454 -0.00082 -0.00048 -0.00194 -0.00273 2.17180 A10 2.08593 -0.00008 -0.00075 -0.00043 -0.00095 2.08497 A11 2.18286 -0.00060 -0.00081 -0.00216 -0.00397 2.17889 A12 2.01438 0.00068 0.00157 0.00261 0.00494 2.01931 A13 2.11205 -0.00002 0.00109 -0.00008 0.00081 2.11286 A14 2.08939 -0.00033 -0.00140 -0.00214 -0.00345 2.08594 A15 2.08175 0.00035 0.00031 0.00223 0.00264 2.08439 A16 2.08722 -0.00002 0.00015 -0.00008 0.00010 2.08732 A17 2.09929 -0.00026 -0.00034 -0.00162 -0.00197 2.09731 A18 2.09668 0.00028 0.00019 0.00170 0.00187 2.09855 A19 1.93282 0.00008 0.00581 0.00059 0.00686 1.93968 A20 2.05322 0.00052 -0.00271 -0.00012 -0.00326 2.04997 A21 1.91015 -0.00112 0.00282 -0.00579 -0.00338 1.90677 A22 1.86645 -0.00058 -0.00736 -0.00497 -0.01212 1.85433 A23 1.82652 0.00071 0.00725 0.00877 0.01589 1.84240 A24 1.86013 0.00046 -0.00485 0.00281 -0.00199 1.85814 A25 1.93583 0.00020 -0.00399 0.00053 -0.00330 1.93253 A26 2.05243 0.00024 0.00917 0.00011 0.00689 2.05932 A27 1.92856 -0.00046 -0.00790 -0.00311 -0.01034 1.91822 A28 1.84870 0.00033 0.00485 0.00687 0.01303 1.86172 A29 1.91425 -0.00036 -0.00126 -0.00435 -0.00591 1.90834 A30 1.77473 0.00002 -0.00037 -0.00030 -0.00049 1.77424 A31 2.22115 -0.00065 -0.01800 -0.01435 -0.03414 2.18701 A32 1.82546 0.00073 0.00153 -0.00173 -0.00219 1.82327 A33 1.81991 0.00021 0.00135 0.00185 0.00294 1.82285 A34 1.94017 -0.00030 0.00884 0.00324 0.01301 1.95318 D1 -0.00510 0.00001 -0.00033 -0.00001 -0.00042 -0.00552 D2 3.12827 -0.00001 -0.00072 0.00009 -0.00087 3.12741 D3 -3.14078 0.00001 -0.00024 -0.00007 -0.00027 -3.14105 D4 -0.00741 -0.00001 -0.00062 0.00002 -0.00071 -0.00813 D5 0.01196 0.00002 0.00091 0.00078 0.00180 0.01376 D6 -3.12977 0.00000 0.00044 0.00067 0.00119 -3.12858 D7 -3.13555 0.00002 0.00082 0.00086 0.00166 -3.13389 D8 0.00590 0.00000 0.00035 0.00075 0.00105 0.00695 D9 -0.01340 -0.00003 -0.00093 -0.00105 -0.00207 -0.01547 D10 3.09750 -0.00009 -0.00236 -0.00341 -0.00633 3.09117 D11 3.13645 -0.00002 -0.00055 -0.00118 -0.00168 3.13477 D12 -0.03584 -0.00008 -0.00198 -0.00354 -0.00593 -0.04177 D13 0.02473 0.00003 0.00159 0.00130 0.00315 0.02788 D14 -3.10881 0.00011 0.00158 -0.00162 0.00021 -3.10859 D15 -3.08346 0.00006 0.00311 0.00381 0.00764 -3.07582 D16 0.06620 0.00014 0.00310 0.00089 0.00470 0.07090 D17 0.98832 0.00018 0.00382 -0.00273 0.00131 0.98963 D18 3.14152 -0.00014 -0.00341 -0.00918 -0.01204 3.12948 D19 -1.01649 -0.00007 -0.00962 -0.01031 -0.01989 -1.03638 D20 -2.18588 0.00014 0.00229 -0.00519 -0.00316 -2.18904 D21 -0.03268 -0.00018 -0.00494 -0.01163 -0.01651 -0.04919 D22 2.09250 -0.00011 -0.01115 -0.01276 -0.02436 2.06813 D23 -0.01823 0.00001 -0.00107 -0.00054 -0.00185 -0.02007 D24 3.12523 0.00002 -0.00042 -0.00096 -0.00147 3.12376 D25 3.11606 -0.00007 -0.00107 0.00209 0.00079 3.11685 D26 -0.02366 -0.00006 -0.00042 0.00166 0.00117 -0.02250 D27 -2.00325 -0.00005 0.01304 0.03171 0.04555 -1.95770 D28 0.12750 0.00075 0.02330 0.04168 0.06608 0.19357 D29 2.15320 0.00059 0.02306 0.03898 0.06210 2.21530 D30 1.14611 0.00003 0.01304 0.02891 0.04273 1.18884 D31 -3.00633 0.00084 0.02329 0.03888 0.06326 -2.94307 D32 -0.98063 0.00067 0.02306 0.03618 0.05928 -0.92134 D33 -0.00034 -0.00003 -0.00020 -0.00051 -0.00066 -0.00100 D34 3.14139 -0.00001 0.00026 -0.00040 -0.00005 3.14134 D35 3.13939 -0.00004 -0.00085 -0.00009 -0.00104 3.13835 D36 -0.00206 -0.00002 -0.00038 0.00002 -0.00043 -0.00249 D37 -0.14536 -0.00084 -0.01379 -0.01387 -0.02866 -0.17402 D38 1.89351 -0.00079 -0.00281 -0.01021 -0.01382 1.87969 D39 2.04102 -0.00084 -0.01434 -0.01742 -0.03210 2.00892 D40 -2.20330 -0.00079 -0.00336 -0.01376 -0.01726 -2.22056 D41 -2.29608 -0.00009 -0.01159 -0.00841 -0.02031 -2.31639 D42 -0.25720 -0.00004 -0.00060 -0.00474 -0.00548 -0.26268 D43 -0.37396 -0.00191 -0.04606 -0.07360 -0.11920 -0.49316 D44 1.80091 -0.00121 -0.04115 -0.06709 -0.10760 1.69330 D45 -2.48179 -0.00148 -0.04096 -0.06954 -0.10963 -2.59142 D46 0.36194 0.00175 0.03872 0.05676 0.09412 0.45606 D47 -1.59214 0.00126 0.03264 0.05411 0.08614 -1.50600 Item Value Threshold Converged? Maximum Force 0.005683 0.000450 NO RMS Force 0.000989 0.000300 NO Maximum Displacement 0.136909 0.001800 NO RMS Displacement 0.024236 0.001200 NO Predicted change in Energy=-5.153251D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.404974 -0.722828 -0.088156 2 6 0 -2.015957 -0.752929 -0.087864 3 6 0 -1.259752 0.439386 -0.033114 4 6 0 -1.931516 1.666928 0.002562 5 6 0 -3.341252 1.685761 0.017388 6 6 0 -4.074551 0.506047 -0.026734 7 1 0 0.589114 -0.299908 -0.828156 8 1 0 -3.972159 -1.652019 -0.130290 9 1 0 -1.499893 -1.711452 -0.122320 10 6 0 0.212621 0.288098 0.028645 11 6 0 -1.263164 3.008884 0.020948 12 1 0 -3.865167 2.640696 0.062076 13 1 0 -5.162835 0.536135 -0.014374 14 1 0 -1.424676 3.515248 0.996593 15 8 0 0.131051 3.062309 -0.239599 16 8 0 1.724157 1.890914 1.443391 17 16 0 1.225590 1.831228 0.081136 18 1 0 -1.669287 3.645762 -0.796592 19 1 0 0.483466 -0.297850 0.934824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389343 0.000000 3 C 2.440440 1.412961 0.000000 4 C 2.808958 2.423018 1.399785 0.000000 5 C 2.411742 2.777533 2.426653 1.409940 0.000000 6 C 1.400800 2.413829 2.815596 2.437438 1.389748 7 H 4.084017 2.745843 2.144051 3.303349 4.483927 8 H 1.089436 2.153344 3.426452 3.898370 3.400092 9 H 2.146596 1.089163 2.166040 3.408129 3.866675 10 C 3.758005 2.462492 1.481412 2.549348 3.818848 11 C 4.304059 3.837938 2.570068 1.499292 2.463558 12 H 3.398182 3.867654 3.412186 2.165819 1.090131 13 H 2.163448 3.401460 3.904327 3.423507 2.154255 14 H 4.802036 4.443309 3.247833 2.158998 2.824735 15 O 5.182053 4.380492 2.976020 2.501982 3.744038 16 O 5.956951 4.829399 3.631901 3.935746 5.266302 17 S 5.290934 4.148982 2.850824 3.162354 4.569603 18 H 4.753848 4.468887 3.321364 2.150161 2.701784 19 H 4.043150 2.738632 2.125848 3.249862 4.405096 6 7 8 9 10 6 C 0.000000 7 H 4.800168 0.000000 8 H 2.162974 4.808371 0.000000 9 H 3.399309 2.618130 2.472993 0.000000 10 C 4.293065 1.105264 4.615376 2.636985 0.000000 11 C 3.764354 3.885874 5.393101 4.728438 3.095266 12 H 2.146731 5.411126 4.298355 4.956784 4.707886 13 H 1.088770 5.869082 2.493825 4.298888 5.381347 14 H 4.138155 4.684066 5.870280 5.345654 3.745952 15 O 4.926143 3.443941 6.250854 5.046041 2.788343 16 O 6.140370 3.353796 6.890345 5.081632 2.618256 17 S 5.464360 2.402844 6.260535 4.474397 1.846649 18 H 4.029365 4.546393 5.814952 5.402136 3.936559 19 H 4.727194 1.766144 4.777116 2.655096 1.112588 11 12 13 14 15 11 C 0.000000 12 H 2.628245 0.000000 13 H 4.617701 2.473654 0.000000 14 H 1.111024 2.755751 4.885796 0.000000 15 O 1.419358 4.029706 5.870053 2.038041 0.000000 16 O 3.492462 5.806096 7.168763 3.571168 2.596653 17 S 2.753977 5.154746 6.519076 3.270763 1.678227 18 H 1.113068 2.563076 4.741996 1.814492 1.972784 19 H 3.849724 5.320466 5.785950 4.264333 3.576889 16 17 18 19 16 O 0.000000 17 S 1.451850 0.000000 18 H 4.428598 3.527499 0.000000 19 H 2.566834 2.410913 4.815000 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 -3.022132 -0.929205 0.041235 2 6 0 -1.753397 -1.473346 -0.115271 3 6 0 -0.603194 -0.652753 -0.126278 4 6 0 -0.757540 0.732286 0.005030 5 6 0 -2.048119 1.272817 0.178702 6 6 0 -3.171436 0.454777 0.197898 7 1 0 0.744808 -1.979202 -1.136415 8 1 0 -3.898051 -1.576964 0.047853 9 1 0 -1.641339 -2.551319 -0.223403 10 6 0 0.702856 -1.343699 -0.233097 11 6 0 0.364357 1.726275 -0.029749 12 1 0 -2.167755 2.349796 0.297823 13 1 0 -4.161801 0.886410 0.333135 14 1 0 0.501504 2.199398 0.966103 15 8 0 1.643670 1.272594 -0.444607 16 8 0 2.836799 -0.501657 1.028852 17 16 0 2.221257 -0.293343 -0.269447 18 1 0 0.149164 2.514342 -0.785767 19 1 0 0.821221 -2.039394 0.627048 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2702685 0.6876325 0.5602745 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7542761126 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001865 0.000009 0.001667 Ang= 0.29 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) = -0.731825502026E-01 A.U. after 17 cycles NFock= 16 Conv=0.22D-08 -V/T= 0.9979 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 -0.000734466 -0.001294053 -0.000049886 2 6 0.000835451 -0.000899185 -0.000182426 3 6 -0.001713022 0.000517592 0.001131215 4 6 0.000928507 -0.001640000 -0.000844806 5 6 -0.000149558 0.001012916 -0.000624721 6 6 -0.001415258 0.000135467 0.000023536 7 1 -0.000225763 -0.000297254 -0.001195192 8 1 -0.000069996 0.000200093 0.000011803 9 1 0.000118700 -0.000162894 -0.000067683 10 6 0.005452982 0.006812255 0.000007338 11 6 -0.000503227 0.002183850 0.003751852 12 1 -0.000031156 0.000186907 -0.000003192 13 1 0.000107993 -0.000151174 0.000008606 14 1 0.000383375 -0.000087023 0.000713025 15 8 0.003668557 -0.008714492 -0.004088130 16 8 0.001210313 0.000767061 0.008110290 17 16 -0.007626739 0.000041176 -0.007203975 18 1 -0.000348612 0.002092984 -0.000121163 19 1 0.000111920 -0.000704225 0.000623508 ------------------------------------------------------------------- Cartesian Forces: Max 0.008714492 RMS 0.002659047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008056950 RMS 0.001389830 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -8.22D-04 DEPred=-5.15D-04 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 1.9687D+00 8.5505D-01 Trust test= 1.60D+00 RLast= 2.85D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00292 0.01812 0.01820 0.01926 0.02017 Eigenvalues --- 0.02026 0.02123 0.02153 0.02206 0.02289 Eigenvalues --- 0.03911 0.05259 0.06486 0.07885 0.08253 Eigenvalues --- 0.10244 0.12039 0.12984 0.13070 0.13453 Eigenvalues --- 0.15560 0.15995 0.16000 0.16002 0.16033 Eigenvalues --- 0.22000 0.22481 0.23302 0.24331 0.24786 Eigenvalues --- 0.26015 0.33651 0.33669 0.33685 0.33731 Eigenvalues --- 0.35655 0.37252 0.37266 0.38347 0.38613 Eigenvalues --- 0.39914 0.40668 0.41834 0.45379 0.46283 Eigenvalues --- 0.48422 0.48630 0.52498 0.64597 1.02657 Eigenvalues --- 1.17796 RFO step: Lambda=-1.17092438D-03 EMin= 2.92122834D-03 Quartic linear search produced a step of 1.41493. Iteration 1 RMS(Cart)= 0.05221352 RMS(Int)= 0.01321721 Iteration 2 RMS(Cart)= 0.01233199 RMS(Int)= 0.00238755 Iteration 3 RMS(Cart)= 0.00024288 RMS(Int)= 0.00237885 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00237885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62548 0.00141 -0.00945 0.00352 -0.00546 2.62002 R2 2.64713 0.00130 -0.00147 0.00668 0.00589 2.65302 R3 2.05874 -0.00013 0.00092 0.00111 0.00203 2.06077 R4 2.67011 0.00110 -0.00354 0.00761 0.00387 2.67398 R5 2.05822 0.00020 0.00125 0.00178 0.00303 2.06125 R6 2.64521 -0.00015 -0.00189 0.00687 0.00574 2.65095 R7 2.79946 0.00200 -0.00925 0.00328 -0.00318 2.79629 R8 2.66440 0.00088 -0.00259 0.00618 0.00311 2.66751 R9 2.83325 0.00135 -0.00518 0.00233 -0.00402 2.82923 R10 2.62624 0.00136 -0.00876 0.00347 -0.00509 2.62115 R11 2.06005 0.00018 0.00118 0.00140 0.00258 2.06263 R12 2.05748 -0.00011 0.00119 0.00112 0.00231 2.05978 R13 2.08865 0.00101 -0.00947 -0.00094 -0.01041 2.07823 R14 3.48966 -0.00612 0.02746 0.00174 0.03059 3.52025 R15 2.10249 0.00091 0.00202 0.00092 0.00295 2.10543 R16 2.09953 0.00053 -0.00383 -0.00055 -0.00438 2.09515 R17 2.68220 0.00095 -0.00298 0.00078 -0.00473 2.67747 R18 2.10339 0.00141 -0.00233 0.00156 -0.00077 2.10262 R19 3.17139 -0.00630 0.01331 -0.00290 0.00841 3.17980 R20 2.74360 0.00806 -0.01361 0.00181 -0.01180 2.73180 A1 2.09080 -0.00012 -0.00065 0.00035 0.00013 2.09093 A2 2.09674 0.00023 0.00333 0.00121 0.00432 2.10106 A3 2.09563 -0.00011 -0.00268 -0.00155 -0.00445 2.09118 A4 2.11390 -0.00026 0.00221 -0.00042 0.00133 2.11522 A5 2.08606 0.00016 0.00593 0.00105 0.00720 2.09327 A6 2.08320 0.00011 -0.00814 -0.00063 -0.00854 2.07466 A7 2.07619 0.00034 -0.00160 -0.00036 -0.00240 2.07379 A8 2.03461 0.00034 0.00528 0.00320 0.01036 2.04497 A9 2.17180 -0.00068 -0.00387 -0.00287 -0.00826 2.16355 A10 2.08497 0.00028 -0.00135 -0.00009 -0.00017 2.08480 A11 2.17889 -0.00074 -0.00561 -0.00482 -0.01585 2.16304 A12 2.01931 0.00046 0.00698 0.00492 0.01603 2.03534 A13 2.11286 -0.00017 0.00114 -0.00027 -0.00013 2.11272 A14 2.08594 0.00002 -0.00488 -0.00069 -0.00506 2.08088 A15 2.08439 0.00015 0.00374 0.00095 0.00519 2.08958 A16 2.08732 -0.00007 0.00014 0.00074 0.00105 2.08837 A17 2.09731 -0.00012 -0.00279 -0.00163 -0.00450 2.09281 A18 2.09855 0.00019 0.00265 0.00089 0.00345 2.10201 A19 1.93968 -0.00030 0.00971 0.00113 0.01216 1.95184 A20 2.04997 0.00062 -0.00461 -0.00170 -0.00817 2.04180 A21 1.90677 -0.00058 -0.00478 -0.00214 -0.00760 1.89917 A22 1.85433 -0.00026 -0.01715 -0.00404 -0.02045 1.83387 A23 1.84240 0.00023 0.02248 0.00721 0.02948 1.87188 A24 1.85814 0.00030 -0.00282 0.00058 -0.00195 1.85619 A25 1.93253 0.00099 -0.00467 0.00293 0.00009 1.93262 A26 2.05932 -0.00219 0.00974 -0.00969 -0.01190 2.04742 A27 1.91822 0.00102 -0.01463 0.00384 -0.00731 1.91091 A28 1.86172 0.00048 0.01843 0.00900 0.03242 1.89415 A29 1.90834 -0.00061 -0.00837 -0.00400 -0.01322 1.89512 A30 1.77424 0.00024 -0.00070 -0.00251 -0.00096 1.77327 A31 2.18701 0.00213 -0.04831 -0.01539 -0.07407 2.11294 A32 1.82327 0.00036 -0.00310 -0.00582 -0.01813 1.80513 A33 1.82285 0.00009 0.00416 0.00097 0.00485 1.82770 A34 1.95318 -0.00090 0.01840 0.00204 0.02384 1.97702 D1 -0.00552 0.00003 -0.00060 0.00042 -0.00035 -0.00586 D2 3.12741 0.00009 -0.00122 0.00055 -0.00117 3.12624 D3 -3.14105 -0.00002 -0.00038 0.00016 -0.00013 -3.14119 D4 -0.00813 0.00005 -0.00101 0.00029 -0.00095 -0.00908 D5 0.01376 -0.00004 0.00254 0.00098 0.00375 0.01751 D6 -3.12858 -0.00002 0.00168 0.00031 0.00215 -3.12643 D7 -3.13389 0.00001 0.00235 0.00126 0.00357 -3.13032 D8 0.00695 0.00002 0.00149 0.00058 0.00197 0.00892 D9 -0.01547 0.00004 -0.00293 -0.00211 -0.00522 -0.02069 D10 3.09117 0.00013 -0.00895 -0.00324 -0.01338 3.07779 D11 3.13477 -0.00003 -0.00237 -0.00225 -0.00448 3.13029 D12 -0.04177 0.00006 -0.00839 -0.00338 -0.01264 -0.05441 D13 0.02788 -0.00010 0.00446 0.00239 0.00737 0.03525 D14 -3.10859 -0.00010 0.00030 -0.00123 -0.00030 -3.10890 D15 -3.07582 -0.00022 0.01081 0.00349 0.01572 -3.06010 D16 0.07090 -0.00022 0.00665 -0.00013 0.00804 0.07894 D17 0.98963 -0.00031 0.00185 -0.01078 -0.00842 0.98121 D18 3.12948 -0.00043 -0.01703 -0.01671 -0.03251 3.09697 D19 -1.03638 -0.00007 -0.02814 -0.01893 -0.04703 -1.08341 D20 -2.18904 -0.00020 -0.00447 -0.01192 -0.01688 -2.20592 D21 -0.04919 -0.00032 -0.02335 -0.01785 -0.04098 -0.09017 D22 2.06813 0.00005 -0.03447 -0.02007 -0.05549 2.01264 D23 -0.02007 0.00010 -0.00262 -0.00104 -0.00416 -0.02423 D24 3.12376 0.00003 -0.00208 -0.00052 -0.00278 3.12098 D25 3.11685 0.00010 0.00112 0.00223 0.00288 3.11973 D26 -0.02250 0.00004 0.00165 0.00275 0.00425 -0.01825 D27 -1.95770 0.00056 0.06445 0.05676 0.12370 -1.83400 D28 0.19357 0.00036 0.09349 0.06407 0.15924 0.35281 D29 2.21530 0.00002 0.08787 0.05733 0.14482 2.36012 D30 1.18884 0.00056 0.06046 0.05328 0.11627 1.30511 D31 -2.94307 0.00035 0.08951 0.06059 0.15180 -2.79127 D32 -0.92134 0.00001 0.08388 0.05384 0.13739 -0.78395 D33 -0.00100 -0.00003 -0.00093 -0.00067 -0.00148 -0.00248 D34 3.14134 -0.00005 -0.00007 0.00001 0.00013 3.14147 D35 3.13835 0.00003 -0.00147 -0.00119 -0.00287 3.13548 D36 -0.00249 0.00002 -0.00061 -0.00052 -0.00126 -0.00376 D37 -0.17402 -0.00011 -0.04055 -0.01894 -0.06146 -0.23547 D38 1.87969 -0.00092 -0.01956 -0.01873 -0.04058 1.83911 D39 2.00892 -0.00028 -0.04542 -0.02205 -0.06789 1.94103 D40 -2.22056 -0.00109 -0.02443 -0.02184 -0.04702 -2.26758 D41 -2.31639 0.00000 -0.02874 -0.01543 -0.04445 -2.36084 D42 -0.26268 -0.00082 -0.00775 -0.01522 -0.02358 -0.28626 D43 -0.49316 -0.00162 -0.16866 -0.11090 -0.27676 -0.76992 D44 1.69330 -0.00148 -0.15225 -0.10636 -0.25742 1.43589 D45 -2.59142 -0.00188 -0.15512 -0.10857 -0.26055 -2.85197 D46 0.45606 0.00169 0.13318 0.08458 0.21219 0.66825 D47 -1.50600 0.00178 0.12188 0.08570 0.20602 -1.29998 Item Value Threshold Converged? Maximum Force 0.008057 0.000450 NO RMS Force 0.001390 0.000300 NO Maximum Displacement 0.321579 0.001800 NO RMS Displacement 0.060596 0.001200 NO Predicted change in Energy=-1.073635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.410708 -0.723985 -0.105209 2 6 0 -2.024780 -0.761798 -0.099545 3 6 0 -1.259477 0.426540 -0.033070 4 6 0 -1.927152 1.659772 0.002391 5 6 0 -3.338465 1.684815 0.014420 6 6 0 -4.075297 0.510784 -0.037034 7 1 0 0.611319 -0.310607 -0.785515 8 1 0 -3.987459 -1.648079 -0.156417 9 1 0 -1.506263 -1.720670 -0.137935 10 6 0 0.210522 0.279654 0.051393 11 6 0 -1.232487 2.985684 0.032258 12 1 0 -3.854037 2.645709 0.061654 13 1 0 -5.164801 0.541777 -0.027065 14 1 0 -1.283514 3.432746 1.045551 15 8 0 0.113086 3.024662 -0.409772 16 8 0 1.653267 1.991805 1.435381 17 16 0 1.217282 1.846947 0.064719 18 1 0 -1.724173 3.678591 -0.686170 19 1 0 0.463955 -0.263939 0.990330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386455 0.000000 3 C 2.440636 1.415011 0.000000 4 C 2.809770 2.425680 1.402822 0.000000 5 C 2.412850 2.779329 2.430577 1.411586 0.000000 6 C 1.403916 2.414123 2.817083 2.436443 1.387054 7 H 4.100048 2.761005 2.146959 3.308628 4.496932 8 H 1.090511 2.154259 3.429452 3.900251 3.399788 9 H 2.149735 1.090765 2.163888 3.409431 3.870078 10 C 3.761000 2.470623 1.479732 2.544951 3.817218 11 C 4.304089 3.832587 2.560120 1.497162 2.475423 12 H 3.402825 3.870823 3.415469 2.165288 1.091495 13 H 2.164510 3.400631 3.907029 3.425369 2.154938 14 H 4.809118 4.410773 3.193944 2.155433 2.888134 15 O 5.153856 4.359357 2.962443 2.489051 3.726706 16 O 5.949182 4.844209 3.618077 3.870802 5.199112 17 S 5.296872 4.164553 2.856826 3.150617 4.558909 18 H 4.750219 4.489047 3.349375 2.142650 2.659306 19 H 4.052759 2.762154 2.119983 3.223985 4.382743 6 7 8 9 10 6 C 0.000000 7 H 4.816563 0.000000 8 H 2.163944 4.830461 0.000000 9 H 3.404336 2.625222 2.482326 0.000000 10 C 4.292958 1.099754 4.624108 2.642818 0.000000 11 C 3.769815 3.864442 5.394184 4.717381 3.066797 12 H 2.148627 5.421891 4.301391 4.961566 4.703080 13 H 1.089990 5.887730 2.489646 4.303006 5.382282 14 H 4.183768 4.577760 5.879696 5.292254 3.628014 15 O 4.899089 3.393145 6.221990 5.021390 2.785182 16 O 6.097367 3.364392 6.899301 5.122540 2.632185 17 S 5.459587 2.396900 6.273232 4.492957 1.862835 18 H 3.998020 4.623645 5.811756 5.431396 3.979927 19 H 4.718102 1.782560 4.800620 2.697556 1.114147 11 12 13 14 15 11 C 0.000000 12 H 2.643666 0.000000 13 H 4.630258 2.480423 0.000000 14 H 1.108707 2.862703 4.957075 0.000000 15 O 1.416855 4.012969 5.845278 2.057909 0.000000 16 O 3.359186 5.713591 7.122316 3.294384 2.616016 17 S 2.701693 5.133840 6.514820 3.119419 1.682677 18 H 1.112661 2.482420 4.702333 1.803740 1.969655 19 H 3.788914 5.289002 5.776432 4.089276 3.591418 16 17 18 19 16 O 0.000000 17 S 1.445608 0.000000 18 H 4.330512 3.545548 0.000000 19 H 2.588612 2.424891 4.810623 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 -3.034089 -0.898101 0.023998 2 6 0 -1.776747 -1.463262 -0.124125 3 6 0 -0.608668 -0.664652 -0.115790 4 6 0 -0.740716 0.725242 0.020830 5 6 0 -2.024641 1.287218 0.189047 6 6 0 -3.159666 0.489959 0.192817 7 1 0 0.752315 -2.011890 -1.086415 8 1 0 -3.925525 -1.526186 0.015971 9 1 0 -1.675651 -2.543022 -0.241032 10 6 0 0.690934 -1.367497 -0.197342 11 6 0 0.412382 1.680001 0.003677 12 1 0 -2.121430 2.367156 0.314462 13 1 0 -4.146253 0.934499 0.323618 14 1 0 0.632894 2.047477 1.026206 15 8 0 1.620734 1.229402 -0.583115 16 8 0 2.805840 -0.428469 1.057167 17 16 0 2.222205 -0.308515 -0.259937 18 1 0 0.162528 2.552240 -0.640362 19 1 0 0.800520 -2.024951 0.695446 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2847721 0.6886677 0.5653183 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 340.1770644815 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.006478 -0.000073 0.003373 Ang= 0.84 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) = -0.746307751746E-01 A.U. after 17 cycles NFock= 16 Conv=0.66D-08 -V/T= 0.9978 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 -0.003349336 -0.000018127 -0.000006195 2 6 0.004815885 -0.000536713 -0.000230165 3 6 -0.005468445 0.002508971 0.000760563 4 6 0.001314927 -0.007182802 -0.000905613 5 6 0.002266556 0.003452512 -0.000738895 6 6 -0.002042541 -0.002701522 -0.000155556 7 1 -0.000037726 -0.002651879 -0.001778909 8 1 0.000458309 0.000571210 0.000056744 9 1 -0.000747274 0.000221724 -0.000067075 10 6 0.007258403 0.011736254 0.003222363 11 6 -0.006061803 0.006520789 0.002158092 12 1 0.000006021 -0.000595473 -0.000028015 13 1 0.000759970 0.000035111 0.000024210 14 1 0.001550703 0.000130804 0.001616734 15 8 0.004366611 -0.010944867 0.000498514 16 8 0.001373747 0.002643593 0.013754375 17 16 -0.007118366 -0.005751861 -0.016243463 18 1 -0.000093341 0.003162357 -0.000602466 19 1 0.000747700 -0.000600081 -0.001335243 ------------------------------------------------------------------- Cartesian Forces: Max 0.016243463 RMS 0.004500808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013720515 RMS 0.002240996 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.45D-03 DEPred=-1.07D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 6.72D-01 DXNew= 1.9687D+00 2.0150D+00 Trust test= 1.35D+00 RLast= 6.72D-01 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.01817 0.01825 0.01944 0.02019 Eigenvalues --- 0.02032 0.02125 0.02155 0.02207 0.02291 Eigenvalues --- 0.03979 0.05356 0.06601 0.07900 0.08347 Eigenvalues --- 0.10567 0.11890 0.12868 0.13034 0.13352 Eigenvalues --- 0.15472 0.15998 0.16001 0.16001 0.16074 Eigenvalues --- 0.22001 0.22384 0.22916 0.24250 0.24759 Eigenvalues --- 0.26031 0.33641 0.33659 0.33685 0.33742 Eigenvalues --- 0.34785 0.37252 0.37387 0.38335 0.38518 Eigenvalues --- 0.39901 0.40481 0.41736 0.45491 0.45630 Eigenvalues --- 0.48447 0.49108 0.53408 0.62137 0.97980 Eigenvalues --- 1.20881 RFO step: Lambda=-1.15568378D-03 EMin= 2.26522560D-03 Quartic linear search produced a step of 0.34533. Iteration 1 RMS(Cart)= 0.04211109 RMS(Int)= 0.00263580 Iteration 2 RMS(Cart)= 0.00252935 RMS(Int)= 0.00137033 Iteration 3 RMS(Cart)= 0.00000911 RMS(Int)= 0.00137030 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00137030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62002 0.00268 -0.00189 -0.00070 -0.00229 2.61773 R2 2.65302 -0.00057 0.00203 -0.00236 0.00009 2.65311 R3 2.06077 -0.00073 0.00070 -0.00099 -0.00029 2.06048 R4 2.67398 -0.00049 0.00134 -0.00291 -0.00169 2.67229 R5 2.06125 -0.00055 0.00105 -0.00081 0.00024 2.06148 R6 2.65095 -0.00215 0.00198 -0.00247 -0.00022 2.65072 R7 2.79629 0.00338 -0.00110 0.00219 0.00261 2.79890 R8 2.66751 -0.00077 0.00107 -0.00328 -0.00250 2.66502 R9 2.82923 0.00325 -0.00139 0.00200 -0.00020 2.82903 R10 2.62115 0.00261 -0.00176 -0.00047 -0.00211 2.61904 R11 2.06263 -0.00053 0.00089 -0.00088 0.00001 2.06264 R12 2.05978 -0.00076 0.00080 -0.00100 -0.00021 2.05957 R13 2.07823 0.00276 -0.00360 0.00189 -0.00170 2.07653 R14 3.52025 -0.00972 0.01056 -0.00954 0.00192 3.52217 R15 2.10543 -0.00066 0.00102 0.00099 0.00200 2.10744 R16 2.09515 0.00146 -0.00151 -0.00042 -0.00193 2.09322 R17 2.67747 0.00331 -0.00163 0.00468 0.00151 2.67898 R18 2.10262 0.00240 -0.00027 0.00118 0.00091 2.10354 R19 3.17980 -0.00519 0.00290 -0.01079 -0.00878 3.17102 R20 2.73180 0.01372 -0.00407 0.00900 0.00493 2.73673 A1 2.09093 -0.00025 0.00004 0.00033 0.00063 2.09155 A2 2.10106 0.00004 0.00149 0.00058 0.00195 2.10301 A3 2.09118 0.00021 -0.00154 -0.00090 -0.00257 2.08862 A4 2.11522 -0.00049 0.00046 -0.00105 -0.00088 2.11435 A5 2.09327 -0.00032 0.00249 0.00038 0.00301 2.09627 A6 2.07466 0.00081 -0.00295 0.00068 -0.00213 2.07253 A7 2.07379 0.00071 -0.00083 0.00083 -0.00025 2.07355 A8 2.04497 -0.00136 0.00358 -0.00033 0.00453 2.04951 A9 2.16355 0.00067 -0.00285 -0.00038 -0.00428 2.15927 A10 2.08480 0.00074 -0.00006 0.00064 0.00140 2.08621 A11 2.16304 -0.00036 -0.00547 -0.00588 -0.01478 2.14826 A12 2.03534 -0.00038 0.00553 0.00524 0.01337 2.04871 A13 2.11272 -0.00031 -0.00005 -0.00074 -0.00142 2.11130 A14 2.08088 0.00044 -0.00175 -0.00017 -0.00160 2.07928 A15 2.08958 -0.00013 0.00179 0.00091 0.00302 2.09260 A16 2.08837 -0.00039 0.00036 0.00004 0.00049 2.08885 A17 2.09281 0.00025 -0.00156 -0.00090 -0.00249 2.09031 A18 2.10201 0.00013 0.00119 0.00086 0.00201 2.10401 A19 1.95184 -0.00124 0.00420 -0.00476 -0.00009 1.95175 A20 2.04180 0.00098 -0.00282 0.00016 -0.00384 2.03796 A21 1.89917 0.00024 -0.00262 -0.00365 -0.00623 1.89295 A22 1.83387 0.00036 -0.00706 0.00340 -0.00330 1.83057 A23 1.87188 -0.00063 0.01018 0.00024 0.01030 1.88219 A24 1.85619 0.00021 -0.00067 0.00523 0.00487 1.86105 A25 1.93262 0.00205 0.00003 0.00436 0.00566 1.93829 A26 2.04742 -0.00556 -0.00411 -0.01923 -0.03004 2.01738 A27 1.91091 0.00293 -0.00252 0.00864 0.00809 1.91900 A28 1.89415 0.00031 0.01120 0.00415 0.01756 1.91171 A29 1.89512 -0.00077 -0.00456 -0.00250 -0.00754 1.88758 A30 1.77327 0.00116 -0.00033 0.00534 0.00700 1.78027 A31 2.11294 0.00506 -0.02558 -0.00796 -0.04083 2.07211 A32 1.80513 -0.00065 -0.00626 -0.01006 -0.02132 1.78381 A33 1.82770 0.00028 0.00167 0.00093 0.00248 1.83018 A34 1.97702 -0.00220 0.00823 -0.00844 0.00122 1.97824 D1 -0.00586 0.00007 -0.00012 0.00169 0.00157 -0.00430 D2 3.12624 0.00032 -0.00040 0.00253 0.00212 3.12836 D3 -3.14119 -0.00008 -0.00005 0.00040 0.00035 -3.14083 D4 -0.00908 0.00017 -0.00033 0.00124 0.00091 -0.00818 D5 0.01751 -0.00018 0.00129 -0.00063 0.00066 0.01817 D6 -3.12643 -0.00007 0.00074 -0.00081 -0.00006 -3.12649 D7 -3.13032 -0.00003 0.00123 0.00066 0.00188 -3.12844 D8 0.00892 0.00008 0.00068 0.00048 0.00116 0.01008 D9 -0.02069 0.00023 -0.00180 -0.00057 -0.00233 -0.02302 D10 3.07779 0.00064 -0.00462 0.00245 -0.00222 3.07558 D11 3.13029 -0.00002 -0.00155 -0.00139 -0.00290 3.12739 D12 -0.05441 0.00039 -0.00437 0.00163 -0.00279 -0.05720 D13 0.03525 -0.00041 0.00254 -0.00156 0.00096 0.03620 D14 -3.10890 -0.00058 -0.00010 -0.00021 -0.00025 -3.10915 D15 -3.06010 -0.00080 0.00543 -0.00480 0.00060 -3.05951 D16 0.07894 -0.00097 0.00278 -0.00345 -0.00061 0.07833 D17 0.98121 -0.00137 -0.00291 -0.01820 -0.02102 0.96020 D18 3.09697 -0.00115 -0.01123 -0.01742 -0.02855 3.06841 D19 -1.08341 0.00000 -0.01624 -0.01329 -0.02970 -1.11311 D20 -2.20592 -0.00094 -0.00583 -0.01498 -0.02078 -2.22670 D21 -0.09017 -0.00072 -0.01415 -0.01420 -0.02831 -0.11848 D22 2.01264 0.00042 -0.01916 -0.01007 -0.02945 1.98319 D23 -0.02423 0.00034 -0.00144 0.00267 0.00125 -0.02298 D24 3.12098 0.00008 -0.00096 0.00188 0.00093 3.12190 D25 3.11973 0.00050 0.00099 0.00143 0.00242 3.12215 D26 -0.01825 0.00024 0.00147 0.00064 0.00210 -0.01614 D27 -1.83400 0.00156 0.04272 0.05109 0.09473 -1.73927 D28 0.35281 -0.00077 0.05499 0.04487 0.09938 0.45219 D29 2.36012 -0.00063 0.05001 0.04596 0.09532 2.45544 D30 1.30511 0.00140 0.04015 0.05240 0.09353 1.39864 D31 -2.79127 -0.00094 0.05242 0.04618 0.09818 -2.69308 D32 -0.78395 -0.00080 0.04745 0.04728 0.09412 -0.68983 D33 -0.00248 -0.00004 -0.00051 -0.00155 -0.00206 -0.00454 D34 3.14147 -0.00015 0.00004 -0.00137 -0.00133 3.14014 D35 3.13548 0.00022 -0.00099 -0.00076 -0.00175 3.13373 D36 -0.00376 0.00011 -0.00044 -0.00058 -0.00101 -0.00477 D37 -0.23547 0.00144 -0.02122 -0.00776 -0.02916 -0.26464 D38 1.83911 -0.00118 -0.01401 -0.02112 -0.03587 1.80324 D39 1.94103 0.00078 -0.02344 -0.01115 -0.03451 1.90652 D40 -2.26758 -0.00184 -0.01624 -0.02451 -0.04122 -2.30880 D41 -2.36084 0.00032 -0.01535 -0.00719 -0.02231 -2.38315 D42 -0.28626 -0.00230 -0.00814 -0.02056 -0.02902 -0.31528 D43 -0.76992 -0.00046 -0.09558 -0.07426 -0.16813 -0.93806 D44 1.43589 -0.00179 -0.08889 -0.07989 -0.16893 1.26695 D45 -2.85197 -0.00200 -0.08998 -0.07867 -0.16734 -3.01931 D46 0.66825 0.00126 0.07328 0.05369 0.12400 0.79225 D47 -1.29998 0.00227 0.07115 0.06200 0.13253 -1.16744 Item Value Threshold Converged? Maximum Force 0.013721 0.000450 NO RMS Force 0.002241 0.000300 NO Maximum Displacement 0.200362 0.001800 NO RMS Displacement 0.043048 0.001200 NO Predicted change in Energy=-8.478116D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.411952 -0.723615 -0.115633 2 6 0 -2.027352 -0.763889 -0.103233 3 6 0 -1.261821 0.422725 -0.028191 4 6 0 -1.928735 1.656271 0.005984 5 6 0 -3.338718 1.684298 0.009435 6 6 0 -4.075471 0.511800 -0.047740 7 1 0 0.615241 -0.323465 -0.757065 8 1 0 -3.991791 -1.645228 -0.173045 9 1 0 -1.507390 -1.722052 -0.143318 10 6 0 0.209435 0.280646 0.066251 11 6 0 -1.213826 2.971039 0.044388 12 1 0 -3.850974 2.647055 0.054868 13 1 0 -5.164942 0.541327 -0.043318 14 1 0 -1.177487 3.374304 1.075415 15 8 0 0.089830 2.975600 -0.512575 16 8 0 1.598239 2.067220 1.420979 17 16 0 1.207930 1.854303 0.042698 18 1 0 -1.742798 3.709929 -0.598514 19 1 0 0.453397 -0.237856 1.022978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385241 0.000000 3 C 2.438197 1.414116 0.000000 4 C 2.806881 2.424630 1.402703 0.000000 5 C 2.412271 2.779568 2.430326 1.410266 0.000000 6 C 1.403965 2.413556 2.815128 2.433347 1.385939 7 H 4.097540 2.757674 2.147421 3.312614 4.500269 8 H 1.090358 2.154218 3.427850 3.897198 3.397874 9 H 2.150581 1.090891 2.161858 3.407768 3.870441 10 C 3.762454 2.474468 1.481114 2.543176 3.816131 11 C 4.302073 3.825350 2.549798 1.497059 2.484369 12 H 3.403414 3.871064 3.414419 2.163110 1.091500 13 H 2.162933 3.398772 3.904952 3.423239 2.155055 14 H 4.817091 4.385900 3.152281 2.158632 2.943357 15 O 5.109229 4.316688 2.928951 2.466604 3.700661 16 O 5.937335 4.845958 3.603387 3.822386 5.149041 17 S 5.292829 4.164526 2.855540 3.143125 4.549947 18 H 4.761886 4.510135 3.370803 2.148837 2.649479 19 H 4.058733 2.774739 2.117379 3.208823 4.370592 6 7 8 9 10 6 C 0.000000 7 H 4.817010 0.000000 8 H 2.162284 4.828342 0.000000 9 H 3.405036 2.615013 2.485766 0.000000 10 C 4.292650 1.098853 4.627802 2.646168 0.000000 11 C 3.774302 3.852475 5.392058 4.706008 3.043741 12 H 2.149475 5.424970 4.300636 4.961931 4.699675 13 H 1.089880 5.887938 2.484780 4.302391 5.381811 14 H 4.225366 4.499484 5.888519 5.250427 3.537327 15 O 4.861699 3.349576 6.174704 4.975479 2.759007 16 O 6.063617 3.380168 6.897218 5.143008 2.637406 17 S 5.452048 2.394488 6.271393 4.494205 1.863852 18 H 3.996591 4.674800 5.823805 5.456100 4.001638 19 H 4.713710 1.789435 4.813612 2.721722 1.115208 11 12 13 14 15 11 C 0.000000 12 H 2.656995 0.000000 13 H 4.639236 2.483998 0.000000 14 H 1.107683 2.952615 5.017680 0.000000 15 O 1.417655 3.994980 5.810207 2.070452 0.000000 16 O 3.258773 5.647689 7.086122 3.087481 2.615164 17 S 2.666834 5.120656 6.507289 3.011167 1.678030 18 H 1.113145 2.449696 4.696738 1.798404 1.976145 19 H 3.746235 5.271390 5.771468 3.963613 3.580001 16 17 18 19 16 O 0.000000 17 S 1.448217 0.000000 18 H 4.235489 3.544192 0.000000 19 H 2.604312 2.430514 4.799741 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 -3.035501 -0.880233 0.015754 2 6 0 -1.783345 -1.456755 -0.120707 3 6 0 -0.609271 -0.668804 -0.100498 4 6 0 -0.731051 0.722199 0.033138 5 6 0 -2.009838 1.296340 0.187784 6 6 0 -3.150432 0.509038 0.182587 7 1 0 0.749610 -2.038907 -1.042665 8 1 0 -3.933819 -1.498000 -0.000648 9 1 0 -1.688191 -2.537120 -0.238175 10 6 0 0.689430 -1.377783 -0.167010 11 6 0 0.443865 1.649936 0.025289 12 1 0 -2.095656 2.377593 0.309850 13 1 0 -4.135276 0.959790 0.304005 14 1 0 0.727732 1.941333 1.055565 15 8 0 1.588830 1.182054 -0.667449 16 8 0 2.783982 -0.361728 1.072503 17 16 0 2.220171 -0.318544 -0.260758 18 1 0 0.193282 2.575399 -0.540236 19 1 0 0.793935 -2.009617 0.745981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3033808 0.6913306 0.5706923 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 340.7712092954 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006320 -0.000291 0.001561 Ang= 0.75 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) = -0.757807743072E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9978 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 -0.004549019 -0.000196678 -0.000107459 2 6 0.006236136 -0.001232419 -0.000271438 3 6 -0.004549739 0.002419229 0.000463958 4 6 0.001200482 -0.006851331 -0.000775545 5 6 0.002491291 0.004879507 -0.000595429 6 6 -0.002955452 -0.003570697 -0.000215451 7 1 0.000117068 -0.003266889 -0.001556553 8 1 0.000547645 0.000334918 0.000081124 9 1 -0.000982929 0.000101089 -0.000029982 10 6 0.006647553 0.011479900 0.004112462 11 6 -0.008385959 0.007588867 0.001085457 12 1 -0.000177269 -0.000659925 -0.000044584 13 1 0.000651561 0.000232225 0.000024928 14 1 0.002020059 0.000049138 0.001700326 15 8 0.003247525 -0.007016207 0.001925764 16 8 0.000373225 0.003364721 0.012196852 17 16 -0.003540899 -0.009762037 -0.015358498 18 1 0.000453058 0.002515699 -0.000458526 19 1 0.001155665 -0.000409109 -0.002177406 ------------------------------------------------------------------- Cartesian Forces: Max 0.015358498 RMS 0.004420254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012203119 RMS 0.002170575 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.15D-03 DEPred=-8.48D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 4.34D-01 DXNew= 3.3110D+00 1.3007D+00 Trust test= 1.36D+00 RLast= 4.34D-01 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.01817 0.01832 0.01967 0.02020 Eigenvalues --- 0.02045 0.02126 0.02156 0.02208 0.02292 Eigenvalues --- 0.04035 0.05497 0.06730 0.07756 0.08217 Eigenvalues --- 0.10167 0.11674 0.12715 0.12908 0.13021 Eigenvalues --- 0.15394 0.15998 0.16000 0.16005 0.16142 Eigenvalues --- 0.21237 0.22001 0.22286 0.23115 0.24263 Eigenvalues --- 0.24747 0.30032 0.33653 0.33685 0.33688 Eigenvalues --- 0.33783 0.37238 0.37327 0.37592 0.38381 Eigenvalues --- 0.39736 0.39989 0.40458 0.42502 0.45561 Eigenvalues --- 0.46818 0.48453 0.52796 0.58248 0.88820 Eigenvalues --- 1.14770 RFO step: Lambda=-1.71741839D-03 EMin= 3.02616759D-03 Quartic linear search produced a step of 0.73450. Iteration 1 RMS(Cart)= 0.04107836 RMS(Int)= 0.00194585 Iteration 2 RMS(Cart)= 0.00194232 RMS(Int)= 0.00100131 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00100130 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61773 0.00410 -0.00168 0.00630 0.00481 2.62254 R2 2.65311 -0.00001 0.00007 -0.00205 -0.00170 2.65141 R3 2.06048 -0.00058 -0.00021 -0.00168 -0.00189 2.05859 R4 2.67229 0.00027 -0.00124 -0.00238 -0.00370 2.66859 R5 2.06148 -0.00056 0.00017 -0.00199 -0.00182 2.05967 R6 2.65072 -0.00059 -0.00016 -0.00041 -0.00068 2.65004 R7 2.79890 0.00368 0.00192 0.00755 0.01020 2.80910 R8 2.66502 -0.00008 -0.00183 -0.00287 -0.00490 2.66012 R9 2.82903 0.00376 -0.00014 0.00750 0.00676 2.83579 R10 2.61904 0.00396 -0.00155 0.00626 0.00480 2.62384 R11 2.06264 -0.00050 0.00001 -0.00173 -0.00172 2.06091 R12 2.05957 -0.00064 -0.00015 -0.00191 -0.00207 2.05751 R13 2.07653 0.00301 -0.00125 0.00892 0.00767 2.08420 R14 3.52217 -0.00932 0.00141 -0.03032 -0.02822 3.49395 R15 2.10744 -0.00142 0.00147 -0.00082 0.00065 2.10809 R16 2.09322 0.00167 -0.00142 0.00231 0.00089 2.09411 R17 2.67898 0.00419 0.00111 0.01199 0.01202 2.69100 R18 2.10354 0.00172 0.00067 0.00061 0.00128 2.10482 R19 3.17102 -0.00142 -0.00645 -0.02006 -0.02662 3.14440 R20 2.73673 0.01220 0.00362 0.02030 0.02392 2.76065 A1 2.09155 -0.00018 0.00046 0.00069 0.00130 2.09285 A2 2.10301 -0.00020 0.00143 -0.00218 -0.00082 2.10218 A3 2.08862 0.00038 -0.00189 0.00149 -0.00047 2.08815 A4 2.11435 -0.00047 -0.00064 -0.00243 -0.00330 2.11105 A5 2.09627 -0.00060 0.00221 -0.00400 -0.00168 2.09459 A6 2.07253 0.00108 -0.00156 0.00645 0.00499 2.07752 A7 2.07355 0.00057 -0.00018 0.00230 0.00201 2.07556 A8 2.04951 -0.00180 0.00333 -0.00596 -0.00159 2.04792 A9 2.15927 0.00125 -0.00314 0.00411 -0.00001 2.15925 A10 2.08621 0.00081 0.00103 0.00118 0.00278 2.08898 A11 2.14826 -0.00018 -0.01085 -0.00152 -0.01478 2.13348 A12 2.04871 -0.00064 0.00982 0.00036 0.01201 2.06072 A13 2.11130 -0.00032 -0.00104 -0.00113 -0.00261 2.10869 A14 2.07928 0.00064 -0.00118 0.00309 0.00213 2.08141 A15 2.09260 -0.00032 0.00222 -0.00195 0.00049 2.09309 A16 2.08885 -0.00039 0.00036 -0.00037 0.00002 2.08887 A17 2.09031 0.00046 -0.00183 0.00170 -0.00015 2.09017 A18 2.10401 -0.00006 0.00147 -0.00133 0.00013 2.10414 A19 1.95175 -0.00139 -0.00006 -0.01426 -0.01425 1.93750 A20 2.03796 0.00083 -0.00282 0.00388 0.00005 2.03801 A21 1.89295 0.00085 -0.00457 0.00116 -0.00303 1.88991 A22 1.83057 0.00058 -0.00243 0.01545 0.01316 1.84373 A23 1.88219 -0.00100 0.00757 -0.01548 -0.00816 1.87403 A24 1.86105 0.00002 0.00357 0.00853 0.01253 1.87358 A25 1.93829 0.00185 0.00416 0.00788 0.01254 1.95083 A26 2.01738 -0.00558 -0.02206 -0.02327 -0.04919 1.96819 A27 1.91900 0.00328 0.00594 0.01904 0.02607 1.94507 A28 1.91171 -0.00004 0.01290 -0.00987 0.00339 1.91510 A29 1.88758 -0.00052 -0.00554 0.00232 -0.00380 1.88379 A30 1.78027 0.00120 0.00514 0.00527 0.01281 1.79309 A31 2.07211 0.00494 -0.02999 0.02583 -0.01048 2.06164 A32 1.78381 -0.00043 -0.01566 -0.00373 -0.02219 1.76162 A33 1.83018 0.00021 0.00182 -0.00229 -0.00102 1.82916 A34 1.97824 -0.00275 0.00090 -0.03031 -0.02925 1.94899 D1 -0.00430 0.00008 0.00115 0.00279 0.00402 -0.00028 D2 3.12836 0.00037 0.00156 0.00444 0.00627 3.13463 D3 -3.14083 -0.00009 0.00026 0.00133 0.00152 -3.13931 D4 -0.00818 0.00020 0.00066 0.00299 0.00378 -0.00440 D5 0.01817 -0.00023 0.00048 -0.00354 -0.00320 0.01496 D6 -3.12649 -0.00009 -0.00005 -0.00279 -0.00293 -3.12942 D7 -3.12844 -0.00006 0.00138 -0.00211 -0.00072 -3.12917 D8 0.01008 0.00007 0.00085 -0.00136 -0.00045 0.00963 D9 -0.02302 0.00030 -0.00171 0.00283 0.00131 -0.02171 D10 3.07558 0.00082 -0.00163 0.01405 0.01304 3.08861 D11 3.12739 0.00001 -0.00213 0.00125 -0.00089 3.12650 D12 -0.05720 0.00053 -0.00205 0.01247 0.01084 -0.04636 D13 0.03620 -0.00051 0.00070 -0.00760 -0.00729 0.02891 D14 -3.10915 -0.00074 -0.00018 -0.00227 -0.00281 -3.11196 D15 -3.05951 -0.00099 0.00044 -0.01930 -0.01978 -3.07929 D16 0.07833 -0.00121 -0.00045 -0.01398 -0.01530 0.06303 D17 0.96020 -0.00159 -0.01544 -0.02907 -0.04463 0.91557 D18 3.06841 -0.00131 -0.02097 -0.01690 -0.03851 3.02990 D19 -1.11311 -0.00006 -0.02181 -0.00216 -0.02438 -1.13749 D20 -2.22670 -0.00106 -0.01526 -0.01732 -0.03223 -2.25893 D21 -0.11848 -0.00078 -0.02080 -0.00514 -0.02612 -0.14459 D22 1.98319 0.00047 -0.02163 0.00960 -0.01199 1.97120 D23 -0.02298 0.00040 0.00092 0.00704 0.00829 -0.01469 D24 3.12190 0.00011 0.00068 0.00543 0.00626 3.12816 D25 3.12215 0.00061 0.00178 0.00202 0.00405 3.12621 D26 -0.01614 0.00032 0.00154 0.00041 0.00202 -0.01413 D27 -1.73927 0.00182 0.06958 0.03049 0.10019 -1.63908 D28 0.45219 -0.00118 0.07299 0.00473 0.07615 0.52834 D29 2.45544 -0.00084 0.07001 0.01021 0.07906 2.53450 D30 1.39864 0.00160 0.06870 0.03570 0.10459 1.50323 D31 -2.69308 -0.00140 0.07212 0.00995 0.08054 -2.61254 D32 -0.68983 -0.00106 0.06913 0.01543 0.08345 -0.60638 D33 -0.00454 -0.00003 -0.00151 -0.00138 -0.00296 -0.00750 D34 3.14014 -0.00017 -0.00098 -0.00214 -0.00324 3.13691 D35 3.13373 0.00027 -0.00128 0.00025 -0.00091 3.13282 D36 -0.00477 0.00013 -0.00074 -0.00052 -0.00118 -0.00595 D37 -0.26464 0.00205 -0.02142 0.01793 -0.00284 -0.26747 D38 1.80324 -0.00108 -0.02635 -0.01804 -0.04428 1.75896 D39 1.90652 0.00126 -0.02535 0.01419 -0.01096 1.89556 D40 -2.30880 -0.00188 -0.03027 -0.02179 -0.05240 -2.36119 D41 -2.38315 0.00039 -0.01639 0.00728 -0.00869 -2.39184 D42 -0.31528 -0.00274 -0.02131 -0.02869 -0.05013 -0.36541 D43 -0.93806 0.00056 -0.12349 -0.00146 -0.12431 -1.06237 D44 1.26695 -0.00137 -0.12408 -0.01761 -0.14239 1.12457 D45 -3.01931 -0.00139 -0.12291 -0.01632 -0.13903 3.12485 D46 0.79225 0.00070 0.09107 -0.00358 0.08625 0.87850 D47 -1.16744 0.00183 0.09735 0.01360 0.11035 -1.05709 Item Value Threshold Converged? Maximum Force 0.012203 0.000450 NO RMS Force 0.002171 0.000300 NO Maximum Displacement 0.188688 0.001800 NO RMS Displacement 0.041651 0.001200 NO Predicted change in Energy=-1.352267D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.410913 -0.724213 -0.123281 2 6 0 -2.023898 -0.762653 -0.097521 3 6 0 -1.265758 0.425814 -0.014084 4 6 0 -1.936163 1.657152 0.016314 5 6 0 -3.343445 1.685444 -0.001160 6 6 0 -4.077851 0.508859 -0.065684 7 1 0 0.600499 -0.349473 -0.733667 8 1 0 -3.987627 -1.646282 -0.185634 9 1 0 -1.504267 -1.719981 -0.135619 10 6 0 0.211507 0.288122 0.077859 11 6 0 -1.204134 2.966163 0.066570 12 1 0 -3.857712 2.646468 0.035468 13 1 0 -5.166274 0.535477 -0.074578 14 1 0 -1.077638 3.326731 1.106761 15 8 0 0.062757 2.914374 -0.581607 16 8 0 1.546689 2.138512 1.391710 17 16 0 1.199653 1.849013 0.002496 18 1 0 -1.741361 3.755435 -0.507047 19 1 0 0.456751 -0.214552 1.043070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387787 0.000000 3 C 2.436426 1.412158 0.000000 4 C 2.804510 2.424069 1.402341 0.000000 5 C 2.413693 2.782745 2.429736 1.407675 0.000000 6 C 1.403065 2.415881 2.813792 2.431487 1.388477 7 H 4.074852 2.731823 2.145177 3.320190 4.498016 8 H 1.089356 2.155179 3.425139 3.893836 3.398441 9 H 2.151047 1.089928 2.162427 3.408026 3.872670 10 C 3.766590 2.476271 1.486514 2.547649 3.820528 11 C 4.304044 3.821389 2.542377 1.500634 2.494290 12 H 3.403869 3.873328 3.413501 2.161357 1.090587 13 H 2.161131 3.400029 3.902526 3.420532 2.156507 14 H 4.833976 4.366779 3.115606 2.171090 3.009185 15 O 5.051312 4.255466 2.877493 2.435938 3.667342 16 O 5.921842 4.835665 3.580426 3.775404 5.104779 17 S 5.281537 4.149950 2.846757 3.141710 4.546043 18 H 4.796033 4.545400 3.399352 2.171324 2.665982 19 H 4.071726 2.784777 2.120066 3.206796 4.375145 6 7 8 9 10 6 C 0.000000 7 H 4.803112 0.000000 8 H 2.160361 4.799265 0.000000 9 H 3.405283 2.581858 2.484957 0.000000 10 C 4.297431 1.102912 4.630774 2.649892 0.000000 11 C 3.783396 3.858823 5.393152 4.700096 3.029203 12 H 2.151294 5.426129 4.300403 4.963250 4.703417 13 H 1.088785 5.871389 2.482260 4.301293 5.385624 14 H 4.279755 4.440472 5.905013 5.214865 3.457409 15 O 4.816358 3.311342 6.112445 4.912404 2.711867 16 O 6.034502 3.406254 6.887767 5.150634 2.633032 17 S 5.445430 2.394632 6.257824 4.479730 1.848918 18 H 4.024208 4.731377 5.858973 5.493119 4.022197 19 H 4.723904 1.787641 4.828257 2.738835 1.115553 11 12 13 14 15 11 C 0.000000 12 H 2.672948 0.000000 13 H 4.650453 2.486107 0.000000 14 H 1.108155 3.056017 5.089558 0.000000 15 O 1.424018 3.977767 5.767061 2.078732 0.000000 16 O 3.163547 5.595084 7.055749 2.894849 2.588049 17 S 2.651475 5.119958 6.500489 2.930718 1.663942 18 H 1.113822 2.450117 4.720720 1.796856 1.991929 19 H 3.718742 5.274020 5.781877 3.859934 3.547532 16 17 18 19 16 O 0.000000 17 S 1.460875 0.000000 18 H 4.126862 3.541701 0.000000 19 H 2.616567 2.427550 4.795347 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 -3.031035 -0.871859 0.011823 2 6 0 -1.776643 -1.454577 -0.101721 3 6 0 -0.604662 -0.667318 -0.072140 4 6 0 -0.725561 0.724620 0.048077 5 6 0 -2.001807 1.305534 0.171698 6 6 0 -3.145786 0.518761 0.158785 7 1 0 0.732178 -2.072438 -0.988808 8 1 0 -3.929616 -1.487309 -0.009905 9 1 0 -1.685317 -2.535320 -0.209418 10 6 0 0.698347 -1.380383 -0.130710 11 6 0 0.467655 1.634641 0.049513 12 1 0 -2.086886 2.387641 0.277465 13 1 0 -4.130593 0.972137 0.259081 14 1 0 0.814093 1.856623 1.078450 15 8 0 1.550215 1.125219 -0.722743 16 8 0 2.764229 -0.282797 1.077717 17 16 0 2.215096 -0.332947 -0.275093 18 1 0 0.241970 2.602843 -0.452733 19 1 0 0.804046 -1.992921 0.795618 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3232801 0.6954346 0.5762308 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 341.4246921428 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.008023 -0.000437 0.000417 Ang= 0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773365008768E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 0.9978 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 -0.003173708 0.000196586 -0.000167670 2 6 0.003889707 -0.000999944 -0.000241742 3 6 -0.001033424 0.000909335 0.000141465 4 6 0.000784316 -0.002247123 -0.000236179 5 6 0.001412544 0.003451521 -0.000243892 6 6 -0.001721960 -0.002649990 -0.000127900 7 1 0.000171599 -0.002104332 -0.000452443 8 1 0.000385774 -0.000128044 0.000079765 9 1 -0.000734204 -0.000105008 0.000069692 10 6 0.003113364 0.005717031 0.002821899 11 6 -0.006316604 0.004392021 0.000326369 12 1 -0.000327815 -0.000374051 -0.000057377 13 1 0.000182625 0.000386136 -0.000016312 14 1 0.001451189 -0.000594455 0.001115096 15 8 -0.001573648 0.002105718 -0.000672060 16 8 -0.000713012 0.001687991 0.003343233 17 16 0.001788491 -0.009643099 -0.003462403 18 1 0.001321231 0.000000922 -0.000274235 19 1 0.001093535 -0.000001215 -0.001945303 ------------------------------------------------------------------- Cartesian Forces: Max 0.009643099 RMS 0.002346965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005057703 RMS 0.001146195 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.56D-03 DEPred=-1.35D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.80D-01 DXNew= 3.3110D+00 1.1392D+00 Trust test= 1.15D+00 RLast= 3.80D-01 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00424 0.01816 0.01833 0.01967 0.02018 Eigenvalues --- 0.02047 0.02125 0.02156 0.02207 0.02292 Eigenvalues --- 0.03981 0.05613 0.06744 0.06919 0.07985 Eigenvalues --- 0.09351 0.11791 0.12346 0.12495 0.13066 Eigenvalues --- 0.15078 0.15972 0.16000 0.16005 0.16019 Eigenvalues --- 0.19666 0.21922 0.22002 0.22691 0.24286 Eigenvalues --- 0.24734 0.30069 0.33654 0.33685 0.33689 Eigenvalues --- 0.33773 0.36710 0.37272 0.37674 0.38369 Eigenvalues --- 0.39737 0.40042 0.40389 0.42526 0.45518 Eigenvalues --- 0.46600 0.48454 0.52406 0.56597 0.89252 Eigenvalues --- 1.11757 RFO step: Lambda=-3.80680110D-04 EMin= 4.23637085D-03 Quartic linear search produced a step of 0.43053. Iteration 1 RMS(Cart)= 0.01641203 RMS(Int)= 0.00031987 Iteration 2 RMS(Cart)= 0.00022192 RMS(Int)= 0.00025451 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00025451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62254 0.00291 0.00207 0.00466 0.00677 2.62930 R2 2.65141 0.00008 -0.00073 -0.00124 -0.00192 2.64949 R3 2.05859 -0.00010 -0.00082 -0.00019 -0.00101 2.05758 R4 2.66859 0.00073 -0.00159 0.00073 -0.00088 2.66771 R5 2.05967 -0.00026 -0.00078 -0.00088 -0.00166 2.05800 R6 2.65004 0.00131 -0.00029 0.00201 0.00161 2.65165 R7 2.80910 0.00194 0.00439 0.00169 0.00614 2.81524 R8 2.66012 0.00036 -0.00211 0.00012 -0.00202 2.65810 R9 2.83579 0.00133 0.00291 0.00165 0.00445 2.84024 R10 2.62384 0.00270 0.00206 0.00426 0.00635 2.63019 R11 2.06091 -0.00018 -0.00074 -0.00053 -0.00127 2.05964 R12 2.05751 -0.00017 -0.00089 -0.00042 -0.00131 2.05619 R13 2.08420 0.00161 0.00330 0.00422 0.00753 2.09173 R14 3.49395 -0.00506 -0.01215 -0.00778 -0.01979 3.47416 R15 2.10809 -0.00144 0.00028 -0.00385 -0.00357 2.10452 R16 2.09411 0.00102 0.00038 0.00257 0.00295 2.09706 R17 2.69100 0.00210 0.00518 0.00409 0.00906 2.70007 R18 2.10482 -0.00050 0.00055 -0.00328 -0.00273 2.10209 R19 3.14440 0.00476 -0.01146 0.00469 -0.00666 3.13774 R20 2.76065 0.00334 0.01030 0.00174 0.01204 2.77270 A1 2.09285 0.00006 0.00056 0.00034 0.00091 2.09376 A2 2.10218 -0.00043 -0.00035 -0.00326 -0.00362 2.09857 A3 2.08815 0.00038 -0.00020 0.00292 0.00271 2.09086 A4 2.11105 -0.00017 -0.00142 -0.00046 -0.00194 2.10911 A5 2.09459 -0.00063 -0.00072 -0.00448 -0.00518 2.08942 A6 2.07752 0.00080 0.00215 0.00494 0.00711 2.08464 A7 2.07556 -0.00008 0.00087 0.00001 0.00087 2.07642 A8 2.04792 -0.00105 -0.00068 -0.00354 -0.00398 2.04394 A9 2.15925 0.00113 -0.00001 0.00371 0.00338 2.16264 A10 2.08898 0.00047 0.00120 0.00054 0.00184 2.09083 A11 2.13348 0.00034 -0.00636 0.00629 -0.00056 2.13292 A12 2.06072 -0.00081 0.00517 -0.00683 -0.00129 2.05943 A13 2.10869 -0.00017 -0.00113 -0.00016 -0.00138 2.10731 A14 2.08141 0.00057 0.00092 0.00342 0.00439 2.08580 A15 2.09309 -0.00039 0.00021 -0.00326 -0.00300 2.09008 A16 2.08887 -0.00011 0.00001 -0.00015 -0.00015 2.08872 A17 2.09017 0.00045 -0.00006 0.00317 0.00311 2.09328 A18 2.10414 -0.00035 0.00006 -0.00301 -0.00296 2.10118 A19 1.93750 -0.00058 -0.00614 -0.00449 -0.01062 1.92687 A20 2.03801 -0.00008 0.00002 -0.00107 -0.00135 2.03666 A21 1.88991 0.00109 -0.00131 0.00962 0.00844 1.89835 A22 1.84373 0.00063 0.00567 0.00843 0.01411 1.85784 A23 1.87403 -0.00092 -0.00351 -0.01216 -0.01578 1.85825 A24 1.87358 -0.00025 0.00540 -0.00170 0.00383 1.87742 A25 1.95083 0.00025 0.00540 -0.00205 0.00312 1.95395 A26 1.96819 -0.00251 -0.02118 0.00121 -0.02061 1.94758 A27 1.94507 0.00200 0.01122 0.00725 0.01852 1.96359 A28 1.91510 0.00009 0.00146 -0.00924 -0.00807 1.90702 A29 1.88379 0.00037 -0.00164 0.01167 0.00970 1.89349 A30 1.79309 -0.00012 0.00552 -0.00886 -0.00253 1.79056 A31 2.06164 0.00134 -0.00451 0.01599 0.00997 2.07161 A32 1.76162 0.00043 -0.00955 0.00988 -0.00012 1.76150 A33 1.82916 -0.00003 -0.00044 -0.00324 -0.00401 1.82515 A34 1.94899 -0.00174 -0.01259 -0.01397 -0.02672 1.92227 D1 -0.00028 0.00001 0.00173 0.00028 0.00204 0.00176 D2 3.13463 0.00010 0.00270 -0.00088 0.00192 3.13655 D3 -3.13931 -0.00002 0.00066 0.00147 0.00210 -3.13720 D4 -0.00440 0.00007 0.00163 0.00031 0.00199 -0.00241 D5 0.01496 -0.00010 -0.00138 -0.00221 -0.00364 0.01133 D6 -3.12942 -0.00004 -0.00126 -0.00183 -0.00312 -3.13254 D7 -3.12917 -0.00008 -0.00031 -0.00340 -0.00371 -3.13288 D8 0.00963 -0.00001 -0.00019 -0.00302 -0.00320 0.00643 D9 -0.02171 0.00015 0.00056 0.00278 0.00341 -0.01830 D10 3.08861 0.00035 0.00561 0.00888 0.01472 3.10333 D11 3.12650 0.00007 -0.00038 0.00396 0.00357 3.13008 D12 -0.04636 0.00026 0.00467 0.01007 0.01488 -0.03147 D13 0.02891 -0.00022 -0.00314 -0.00388 -0.00718 0.02173 D14 -3.11196 -0.00039 -0.00121 -0.00394 -0.00531 -3.11726 D15 -3.07929 -0.00038 -0.00852 -0.01026 -0.01917 -3.09846 D16 0.06303 -0.00055 -0.00659 -0.01032 -0.01729 0.04574 D17 0.91557 -0.00086 -0.01921 -0.00831 -0.02758 0.88799 D18 3.02990 -0.00054 -0.01658 -0.00143 -0.01829 3.01161 D19 -1.13749 -0.00007 -0.01050 0.00320 -0.00745 -1.14494 D20 -2.25893 -0.00068 -0.01388 -0.00197 -0.01572 -2.27465 D21 -0.14459 -0.00036 -0.01124 0.00492 -0.00643 -0.15102 D22 1.97120 0.00011 -0.00516 0.00955 0.00441 1.97561 D23 -0.01469 0.00014 0.00357 0.00201 0.00572 -0.00897 D24 3.12816 0.00004 0.00269 0.00234 0.00509 3.13325 D25 3.12621 0.00030 0.00175 0.00208 0.00392 3.13013 D26 -0.01413 0.00021 0.00087 0.00240 0.00329 -0.01083 D27 -1.63908 0.00144 0.04314 0.00126 0.04436 -1.59472 D28 0.52834 -0.00017 0.03278 -0.01169 0.02062 0.54895 D29 2.53450 -0.00060 0.03404 -0.01735 0.01618 2.55068 D30 1.50323 0.00127 0.04503 0.00119 0.04620 1.54943 D31 -2.61254 -0.00034 0.03468 -0.01175 0.02246 -2.59008 D32 -0.60638 -0.00077 0.03593 -0.01742 0.01802 -0.58836 D33 -0.00750 0.00002 -0.00127 0.00106 -0.00024 -0.00774 D34 3.13691 -0.00004 -0.00139 0.00067 -0.00077 3.13614 D35 3.13282 0.00012 -0.00039 0.00074 0.00039 3.13322 D36 -0.00595 0.00006 -0.00051 0.00035 -0.00014 -0.00609 D37 -0.26747 0.00117 -0.00122 0.01605 0.01507 -0.25241 D38 1.75896 -0.00057 -0.01906 0.00355 -0.01538 1.74357 D39 1.89556 0.00086 -0.00472 0.01617 0.01148 1.90705 D40 -2.36119 -0.00087 -0.02256 0.00367 -0.01897 -2.38016 D41 -2.39184 0.00000 -0.00374 0.00551 0.00187 -2.38997 D42 -0.36541 -0.00174 -0.02158 -0.00699 -0.02858 -0.39399 D43 -1.06237 0.00107 -0.05352 0.03789 -0.01577 -1.07813 D44 1.12457 -0.00039 -0.06130 0.02900 -0.03245 1.09211 D45 3.12485 0.00001 -0.05986 0.03407 -0.02598 3.09886 D46 0.87850 -0.00009 0.03713 -0.03296 0.00413 0.88263 D47 -1.05709 0.00036 0.04751 -0.02921 0.01802 -1.03907 Item Value Threshold Converged? Maximum Force 0.005058 0.000450 NO RMS Force 0.001146 0.000300 NO Maximum Displacement 0.058980 0.001800 NO RMS Displacement 0.016437 0.001200 NO Predicted change in Energy=-3.574597D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.410460 -0.724453 -0.124548 2 6 0 -2.020045 -0.761568 -0.088854 3 6 0 -1.266203 0.428941 -0.003473 4 6 0 -1.939888 1.659555 0.022865 5 6 0 -3.345848 1.687535 -0.009229 6 6 0 -4.079531 0.506762 -0.077690 7 1 0 0.586531 -0.369799 -0.727136 8 1 0 -3.982268 -1.648982 -0.186347 9 1 0 -1.504628 -1.720398 -0.120721 10 6 0 0.214735 0.290199 0.079950 11 6 0 -1.209255 2.971687 0.081701 12 1 0 -3.864498 2.645708 0.019336 13 1 0 -5.167087 0.534832 -0.097111 14 1 0 -1.050912 3.311895 1.126045 15 8 0 0.051165 2.902040 -0.587629 16 8 0 1.533918 2.156965 1.370341 17 16 0 1.196536 1.841169 -0.022232 18 1 0 -1.735693 3.777544 -0.475836 19 1 0 0.474247 -0.209221 1.040930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391368 0.000000 3 C 2.437789 1.411693 0.000000 4 C 2.804961 2.425024 1.403195 0.000000 5 C 2.415608 2.786072 2.430847 1.406604 0.000000 6 C 1.402050 2.418733 2.815383 2.432512 1.391834 7 H 4.057688 2.712034 2.143431 3.326195 4.495734 8 H 1.088823 2.155766 3.424648 3.893777 3.401286 9 H 2.150376 1.089049 2.165699 3.410887 3.875117 10 C 3.770064 2.475672 1.489761 2.553585 3.825997 11 C 4.306890 3.824090 2.544810 1.502990 2.494463 12 H 3.403651 3.875982 3.415511 2.162553 1.089913 13 H 2.161548 3.403615 3.903444 3.419679 2.157165 14 H 4.839789 4.359850 3.103802 2.176583 3.032181 15 O 5.034754 4.238007 2.862327 2.425029 3.653664 16 O 5.914740 4.824701 3.565685 3.759048 5.092710 17 S 5.274211 4.138245 2.838983 3.142002 4.545000 18 H 4.816246 4.564443 3.414189 2.185469 2.679264 19 H 4.088368 2.793383 2.127720 3.218202 4.392453 6 7 8 9 10 6 C 0.000000 7 H 4.791897 0.000000 8 H 2.160671 4.775216 0.000000 9 H 3.404735 2.562187 2.479537 0.000000 10 C 4.302613 1.106895 4.631001 2.653108 0.000000 11 C 3.786786 3.878736 5.395557 4.705729 3.036138 12 H 2.151916 5.427906 4.301225 4.965027 4.710865 13 H 1.088091 5.858277 2.486123 4.301190 5.390288 14 H 4.300033 4.435129 5.909782 5.204254 3.439015 15 O 4.802087 3.318284 6.094375 4.899533 2.700765 16 O 6.027502 3.417819 6.880176 5.146841 2.624913 17 S 5.442482 2.399453 6.247247 4.471101 1.838446 18 H 4.043527 4.759866 5.880313 5.514242 4.034184 19 H 4.743504 1.778890 4.841450 2.747550 1.113664 11 12 13 14 15 11 C 0.000000 12 H 2.675905 0.000000 13 H 4.651308 2.483162 0.000000 14 H 1.109716 3.095945 5.113813 0.000000 15 O 1.428815 3.970709 5.751037 2.078276 0.000000 16 O 3.138370 5.586321 7.048986 2.841635 2.566581 17 S 2.660208 5.124752 6.496755 2.921062 1.660420 18 H 1.112379 2.461313 4.736357 1.803269 1.992954 19 H 3.724578 5.293296 5.802878 3.838178 3.537110 16 17 18 19 16 O 0.000000 17 S 1.467248 0.000000 18 H 4.089622 3.543060 0.000000 19 H 2.613475 2.419941 4.804030 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 -3.028102 -0.872571 0.010929 2 6 0 -1.769157 -1.456734 -0.087635 3 6 0 -0.599972 -0.666251 -0.055646 4 6 0 -0.724371 0.727010 0.055279 5 6 0 -2.000860 1.308731 0.158769 6 6 0 -3.146369 0.518334 0.141844 7 1 0 0.716759 -2.091179 -0.966743 8 1 0 -3.923261 -1.492053 -0.010735 9 1 0 -1.681826 -2.537950 -0.184444 10 6 0 0.705208 -1.381877 -0.117053 11 6 0 0.469780 1.639637 0.065056 12 1 0 -2.091677 2.390794 0.252591 13 1 0 -4.130779 0.973924 0.227380 14 1 0 0.835013 1.833935 1.094776 15 8 0 1.539412 1.114277 -0.723230 16 8 0 2.758306 -0.257779 1.070956 17 16 0 2.210706 -0.340618 -0.287752 18 1 0 0.263439 2.616114 -0.426170 19 1 0 0.822343 -1.993367 0.806315 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3243664 0.6977045 0.5775628 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 341.5632631199 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002434 -0.000163 -0.000262 Ang= 0.28 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) = -0.777506048825E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9977 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 -0.000833206 0.000643773 -0.000011719 2 6 0.000865285 0.000264708 -0.000072978 3 6 0.000308882 -0.000410736 0.000028265 4 6 0.000063605 0.000298122 -0.000054798 5 6 0.000519134 0.000736542 -0.000162131 6 6 0.000025997 -0.001076714 0.000003318 7 1 0.000133716 -0.000553117 0.000192028 8 1 0.000146075 -0.000183598 0.000015748 9 1 -0.000224528 -0.000041033 0.000069180 10 6 0.000699163 0.002251403 0.000536979 11 6 -0.001673914 0.000852872 0.000471502 12 1 -0.000162146 -0.000103542 -0.000030812 13 1 -0.000056441 0.000219626 -0.000040637 14 1 0.000443992 -0.000687503 0.000284413 15 8 -0.003540836 0.004786683 -0.002604293 16 8 -0.000300288 0.000307146 -0.000619188 17 16 0.002490905 -0.006413331 0.002632665 18 1 0.000680430 -0.000853720 0.000003133 19 1 0.000414174 -0.000037580 -0.000640675 ------------------------------------------------------------------- Cartesian Forces: Max 0.006413331 RMS 0.001414499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005603165 RMS 0.000678682 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 DE= -4.14D-04 DEPred=-3.57D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 3.3110D+00 3.8000D-01 Trust test= 1.16D+00 RLast= 1.27D-01 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00395 0.01814 0.01836 0.01942 0.02016 Eigenvalues --- 0.02043 0.02123 0.02155 0.02206 0.02292 Eigenvalues --- 0.03791 0.05632 0.06380 0.06965 0.07913 Eigenvalues --- 0.09436 0.11853 0.12153 0.12421 0.13143 Eigenvalues --- 0.15280 0.15876 0.16000 0.16002 0.16017 Eigenvalues --- 0.21191 0.22000 0.22061 0.22635 0.24294 Eigenvalues --- 0.24739 0.30966 0.33655 0.33685 0.33699 Eigenvalues --- 0.33764 0.36381 0.37270 0.37802 0.38348 Eigenvalues --- 0.39848 0.40197 0.40541 0.42726 0.45648 Eigenvalues --- 0.46504 0.48455 0.52218 0.56634 0.91174 Eigenvalues --- 1.07493 RFO step: Lambda=-1.14083103D-04 EMin= 3.94875034D-03 Quartic linear search produced a step of 0.22785. Iteration 1 RMS(Cart)= 0.01359085 RMS(Int)= 0.00016633 Iteration 2 RMS(Cart)= 0.00017673 RMS(Int)= 0.00004387 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62930 0.00049 0.00154 0.00087 0.00243 2.63173 R2 2.64949 -0.00051 -0.00044 -0.00095 -0.00137 2.64812 R3 2.05758 0.00008 -0.00023 0.00025 0.00002 2.05760 R4 2.66771 -0.00026 -0.00020 -0.00078 -0.00098 2.66673 R5 2.05800 -0.00007 -0.00038 -0.00013 -0.00051 2.05750 R6 2.65165 0.00068 0.00037 0.00084 0.00118 2.65284 R7 2.81524 0.00009 0.00140 -0.00031 0.00111 2.81635 R8 2.65810 -0.00012 -0.00046 -0.00045 -0.00093 2.65717 R9 2.84024 -0.00038 0.00101 -0.00085 0.00013 2.84037 R10 2.63019 0.00045 0.00145 0.00088 0.00233 2.63252 R11 2.05964 -0.00001 -0.00029 0.00002 -0.00027 2.05936 R12 2.05619 0.00006 -0.00030 0.00022 -0.00008 2.05612 R13 2.09173 0.00023 0.00171 0.00009 0.00180 2.09353 R14 3.47416 -0.00231 -0.00451 0.00216 -0.00231 3.47185 R15 2.10452 -0.00044 -0.00081 -0.00148 -0.00229 2.10223 R16 2.09706 0.00012 0.00067 0.00021 0.00089 2.09795 R17 2.70007 0.00021 0.00207 0.00085 0.00288 2.70294 R18 2.10209 -0.00094 -0.00062 -0.00235 -0.00297 2.09912 R19 3.13774 0.00560 -0.00152 0.00757 0.00606 3.14380 R20 2.77270 -0.00059 0.00274 -0.00160 0.00114 2.77384 A1 2.09376 0.00008 0.00021 0.00029 0.00050 2.09426 A2 2.09857 -0.00027 -0.00082 -0.00136 -0.00219 2.09638 A3 2.09086 0.00019 0.00062 0.00107 0.00168 2.09254 A4 2.10911 0.00013 -0.00044 0.00013 -0.00032 2.10879 A5 2.08942 -0.00029 -0.00118 -0.00107 -0.00224 2.08718 A6 2.08464 0.00016 0.00162 0.00093 0.00256 2.08720 A7 2.07642 -0.00024 0.00020 -0.00058 -0.00039 2.07603 A8 2.04394 -0.00027 -0.00091 0.00119 0.00035 2.04429 A9 2.16264 0.00051 0.00077 -0.00058 0.00011 2.16275 A10 2.09083 0.00007 0.00042 0.00071 0.00116 2.09199 A11 2.13292 0.00030 -0.00013 -0.00193 -0.00219 2.13073 A12 2.05943 -0.00037 -0.00029 0.00122 0.00103 2.06047 A13 2.10731 -0.00001 -0.00032 -0.00047 -0.00081 2.10650 A14 2.08580 0.00021 0.00100 0.00124 0.00225 2.08805 A15 2.09008 -0.00019 -0.00068 -0.00077 -0.00144 2.08864 A16 2.08872 -0.00002 -0.00003 -0.00004 -0.00008 2.08865 A17 2.09328 0.00023 0.00071 0.00121 0.00192 2.09520 A18 2.10118 -0.00021 -0.00067 -0.00117 -0.00184 2.09934 A19 1.92687 0.00004 -0.00242 0.00033 -0.00207 1.92481 A20 2.03666 -0.00001 -0.00031 -0.00250 -0.00286 2.03380 A21 1.89835 0.00030 0.00192 0.00420 0.00614 1.90449 A22 1.85784 0.00016 0.00322 0.00081 0.00403 1.86187 A23 1.85825 -0.00038 -0.00359 -0.00230 -0.00590 1.85236 A24 1.87742 -0.00016 0.00087 -0.00072 0.00018 1.87759 A25 1.95395 -0.00040 0.00071 -0.00164 -0.00100 1.95295 A26 1.94758 -0.00029 -0.00470 -0.00601 -0.01091 1.93668 A27 1.96359 0.00033 0.00422 0.00248 0.00671 1.97030 A28 1.90702 0.00037 -0.00184 0.00202 0.00016 1.90718 A29 1.89349 0.00053 0.00221 0.00609 0.00823 1.90172 A30 1.79056 -0.00052 -0.00058 -0.00267 -0.00312 1.78744 A31 2.07161 -0.00113 0.00227 -0.01395 -0.01187 2.05974 A32 1.76150 0.00034 -0.00003 -0.00090 -0.00102 1.76048 A33 1.82515 0.00026 -0.00091 0.00100 0.00004 1.82519 A34 1.92227 -0.00042 -0.00609 -0.00306 -0.00914 1.91314 D1 0.00176 -0.00003 0.00046 0.00041 0.00087 0.00263 D2 3.13655 -0.00009 0.00044 -0.00017 0.00028 3.13683 D3 -3.13720 0.00001 0.00048 0.00004 0.00051 -3.13669 D4 -0.00241 -0.00005 0.00045 -0.00054 -0.00008 -0.00250 D5 0.01133 0.00001 -0.00083 -0.00120 -0.00204 0.00929 D6 -3.13254 0.00000 -0.00071 -0.00153 -0.00225 -3.13479 D7 -3.13288 -0.00004 -0.00085 -0.00084 -0.00169 -3.13457 D8 0.00643 -0.00004 -0.00073 -0.00117 -0.00189 0.00454 D9 -0.01830 0.00001 0.00078 0.00133 0.00212 -0.01618 D10 3.10333 -0.00013 0.00335 0.00310 0.00647 3.10980 D11 3.13008 0.00007 0.00081 0.00191 0.00273 3.13281 D12 -0.03147 -0.00007 0.00339 0.00368 0.00708 -0.02439 D13 0.02173 0.00004 -0.00164 -0.00225 -0.00390 0.01783 D14 -3.11726 -0.00006 -0.00121 -0.00399 -0.00521 -3.12247 D15 -3.09846 0.00019 -0.00437 -0.00417 -0.00857 -3.10703 D16 0.04574 0.00010 -0.00394 -0.00590 -0.00988 0.03586 D17 0.88799 -0.00019 -0.00628 -0.00659 -0.01288 0.87511 D18 3.01161 0.00005 -0.00417 -0.00709 -0.01129 3.00032 D19 -1.14494 0.00007 -0.00170 -0.00645 -0.00817 -1.15311 D20 -2.27465 -0.00034 -0.00358 -0.00472 -0.00830 -2.28295 D21 -0.15102 -0.00011 -0.00146 -0.00523 -0.00671 -0.15773 D22 1.97561 -0.00009 0.00101 -0.00459 -0.00359 1.97202 D23 -0.00897 -0.00007 0.00130 0.00148 0.00279 -0.00618 D24 3.13325 -0.00002 0.00116 0.00137 0.00253 3.13578 D25 3.13013 0.00003 0.00089 0.00314 0.00404 3.13417 D26 -0.01083 0.00007 0.00075 0.00303 0.00378 -0.00705 D27 -1.59472 0.00069 0.01011 0.02813 0.03826 -1.55646 D28 0.54895 0.00067 0.00470 0.02515 0.02982 0.57877 D29 2.55068 0.00004 0.00369 0.01953 0.02313 2.57381 D30 1.54943 0.00059 0.01053 0.02642 0.03697 1.58640 D31 -2.59008 0.00058 0.00512 0.02344 0.02853 -2.56155 D32 -0.58836 -0.00006 0.00411 0.01782 0.02185 -0.56651 D33 -0.00774 0.00004 -0.00005 0.00027 0.00021 -0.00753 D34 3.13614 0.00005 -0.00017 0.00059 0.00042 3.13655 D35 3.13322 0.00000 0.00009 0.00038 0.00047 3.13369 D36 -0.00609 0.00000 -0.00003 0.00071 0.00068 -0.00541 D37 -0.25241 0.00003 0.00343 -0.00109 0.00234 -0.25007 D38 1.74357 -0.00021 -0.00350 -0.00442 -0.00793 1.73565 D39 1.90705 0.00020 0.00262 -0.00174 0.00087 1.90792 D40 -2.38016 -0.00004 -0.00432 -0.00506 -0.00940 -2.38956 D41 -2.38997 -0.00023 0.00043 -0.00432 -0.00389 -2.39386 D42 -0.39399 -0.00047 -0.00651 -0.00765 -0.01416 -0.40815 D43 -1.07813 0.00041 -0.00359 -0.02767 -0.03122 -1.10935 D44 1.09211 -0.00004 -0.00739 -0.03248 -0.03986 1.05226 D45 3.09886 0.00047 -0.00592 -0.02605 -0.03198 3.06689 D46 0.88263 -0.00010 0.00094 0.01564 0.01655 0.89918 D47 -1.03907 -0.00041 0.00411 0.01598 0.02004 -1.01903 Item Value Threshold Converged? Maximum Force 0.005603 0.000450 NO RMS Force 0.000679 0.000300 NO Maximum Displacement 0.057557 0.001800 NO RMS Displacement 0.013638 0.001200 NO Predicted change in Energy=-7.222683D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.411407 -0.723800 -0.126373 2 6 0 -2.019899 -0.761621 -0.084489 3 6 0 -1.266461 0.428450 0.001952 4 6 0 -1.940889 1.659425 0.025610 5 6 0 -3.346114 1.688736 -0.014879 6 6 0 -4.080251 0.506938 -0.085838 7 1 0 0.583262 -0.379649 -0.718253 8 1 0 -3.981433 -1.649421 -0.188475 9 1 0 -1.507156 -1.721719 -0.111875 10 6 0 0.215221 0.290311 0.083636 11 6 0 -1.208077 2.970058 0.092026 12 1 0 -3.866061 2.646165 0.009169 13 1 0 -5.167564 0.537194 -0.112112 14 1 0 -1.022579 3.288059 1.139392 15 8 0 0.037875 2.895674 -0.606496 16 8 0 1.522347 2.178402 1.354014 17 16 0 1.191843 1.841858 -0.035983 18 1 0 -1.734685 3.787229 -0.445378 19 1 0 0.482845 -0.201879 1.044717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392652 0.000000 3 C 2.438225 1.411174 0.000000 4 C 2.804511 2.424836 1.403821 0.000000 5 C 2.415993 2.787103 2.431782 1.406114 0.000000 6 C 1.401325 2.419565 2.816254 2.432595 1.393068 7 H 4.052918 2.706291 2.143174 3.329038 4.495882 8 H 1.088835 2.155602 3.424162 3.893342 3.402507 9 H 2.149936 1.088781 2.166591 3.411621 3.875871 10 C 3.771598 2.476002 1.490347 2.554731 3.827323 11 C 4.306617 3.823041 2.543874 1.503058 2.494879 12 H 3.403196 3.876866 3.417051 2.163380 1.089768 13 H 2.162035 3.405213 3.904285 3.419035 2.157123 14 H 4.837735 4.346544 3.087169 2.176294 3.047786 15 O 5.022814 4.228799 2.856343 2.417308 3.641167 16 O 5.912381 4.822918 3.559193 3.745397 5.080901 17 S 5.270738 4.134700 2.835915 3.138643 4.540588 18 H 4.823126 4.572049 3.420634 2.189041 2.680617 19 H 4.099884 2.802168 2.131840 3.221416 4.399784 6 7 8 9 10 6 C 0.000000 7 H 4.788982 0.000000 8 H 2.161061 4.767540 0.000000 9 H 3.404175 2.557087 2.476519 0.000000 10 C 4.304268 1.107848 4.631253 2.655761 0.000000 11 C 3.787873 3.884068 5.395347 4.705719 3.034286 12 H 2.152021 5.429657 4.301678 4.965631 4.713009 13 H 1.088051 5.854913 2.488779 4.301311 5.391997 14 H 4.311054 4.413803 5.907348 5.186363 3.410757 15 O 4.789166 3.322300 6.081733 4.894087 2.701047 16 O 6.021302 3.423419 6.879179 5.151472 2.624372 17 S 5.438701 2.402281 6.243001 4.470954 1.837226 18 H 4.048612 4.776004 5.888212 5.523722 4.038617 19 H 4.754201 1.774753 4.852414 2.758209 1.112452 11 12 13 14 15 11 C 0.000000 12 H 2.678928 0.000000 13 H 4.651670 2.481204 0.000000 14 H 1.110185 3.126472 5.129759 0.000000 15 O 1.430336 3.960053 5.736152 2.080061 0.000000 16 O 3.110393 5.573361 7.042584 2.784609 2.561588 17 S 2.654964 5.121654 6.492302 2.894247 1.663627 18 H 1.110806 2.459960 4.739035 1.807696 1.990678 19 H 3.718605 5.300632 5.814774 3.801965 3.538268 16 17 18 19 16 O 0.000000 17 S 1.467851 0.000000 18 H 4.053936 3.537886 0.000000 19 H 2.615716 2.418150 4.801126 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 -3.028110 -0.868168 0.009321 2 6 0 -1.768931 -1.456282 -0.080516 3 6 0 -0.598724 -0.668337 -0.046323 4 6 0 -0.721343 0.726042 0.060373 5 6 0 -1.996337 1.311716 0.152753 6 6 0 -3.144374 0.522900 0.132288 7 1 0 0.710522 -2.104327 -0.950205 8 1 0 -3.923268 -1.487623 -0.013670 9 1 0 -1.686134 -2.538102 -0.171377 10 6 0 0.705942 -1.386212 -0.106631 11 6 0 0.476560 1.633722 0.078501 12 1 0 -2.087045 2.394116 0.240927 13 1 0 -4.127489 0.982755 0.208922 14 1 0 0.856649 1.797100 1.108720 15 8 0 1.529029 1.108385 -0.735251 16 8 0 2.755163 -0.239514 1.065164 17 16 0 2.207848 -0.344567 -0.292775 18 1 0 0.278900 2.619481 -0.393831 19 1 0 0.830668 -1.993569 0.817009 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3272335 0.6991092 0.5787957 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 341.6999234794 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001490 -0.000231 0.000294 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) = -0.778496414283E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9977 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 -0.000110825 0.000525748 0.000006297 2 6 0.000008940 0.000477591 -0.000008911 3 6 0.000419311 -0.000792878 -0.000003717 4 6 -0.000672150 0.000610976 0.000232589 5 6 0.000312820 -0.000164059 -0.000127856 6 6 0.000370738 -0.000420854 0.000010162 7 1 0.000122228 -0.000072810 0.000254319 8 1 0.000042531 -0.000095487 0.000008803 9 1 -0.000023554 -0.000011442 0.000037903 10 6 0.000420439 0.001935780 -0.000197669 11 6 -0.000330174 -0.000102021 -0.000022728 12 1 -0.000017262 -0.000027330 -0.000019656 13 1 -0.000052267 0.000081312 -0.000028106 14 1 0.000055188 -0.000289243 -0.000018864 15 8 -0.002838943 0.004499485 -0.001973737 16 8 -0.000080518 0.000182190 -0.000685836 17 16 0.002351028 -0.005643306 0.002357174 18 1 -0.000022670 -0.000575877 0.000211548 19 1 0.000045141 -0.000117773 -0.000031712 ------------------------------------------------------------------- Cartesian Forces: Max 0.005643306 RMS 0.001206496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004996694 RMS 0.000581673 Search for a local minimum. Step number 15 out of a maximum of 111 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 12 13 14 15 DE= -9.90D-05 DEPred=-7.22D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 3.3110D+00 3.2513D-01 Trust test= 1.37D+00 RLast= 1.08D-01 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00476 0.01730 0.01829 0.01871 0.02014 Eigenvalues --- 0.02035 0.02123 0.02154 0.02204 0.02291 Eigenvalues --- 0.03199 0.05546 0.06540 0.07022 0.07948 Eigenvalues --- 0.09354 0.11515 0.12095 0.12529 0.13152 Eigenvalues --- 0.15422 0.15795 0.15999 0.16001 0.16026 Eigenvalues --- 0.20742 0.21974 0.22015 0.22894 0.24228 Eigenvalues --- 0.24735 0.30548 0.33654 0.33684 0.33688 Eigenvalues --- 0.33751 0.35870 0.37247 0.37639 0.38296 Eigenvalues --- 0.39772 0.40084 0.40487 0.42609 0.44675 Eigenvalues --- 0.46518 0.48457 0.51827 0.57997 0.87254 Eigenvalues --- 0.93189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-4.85389586D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.59576 -0.59576 Iteration 1 RMS(Cart)= 0.00918775 RMS(Int)= 0.00005725 Iteration 2 RMS(Cart)= 0.00005720 RMS(Int)= 0.00002837 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63173 -0.00017 0.00145 0.00042 0.00188 2.63361 R2 2.64812 -0.00053 -0.00082 -0.00165 -0.00246 2.64566 R3 2.05760 0.00006 0.00001 0.00002 0.00004 2.05764 R4 2.66673 -0.00045 -0.00059 -0.00129 -0.00188 2.66486 R5 2.05750 0.00000 -0.00030 -0.00016 -0.00046 2.05703 R6 2.65284 0.00049 0.00070 0.00017 0.00086 2.65369 R7 2.81635 -0.00017 0.00066 -0.00106 -0.00038 2.81596 R8 2.65717 -0.00037 -0.00055 -0.00103 -0.00159 2.65558 R9 2.84037 -0.00024 0.00008 0.00040 0.00045 2.84082 R10 2.63252 -0.00015 0.00139 0.00052 0.00192 2.63443 R11 2.05936 -0.00002 -0.00016 -0.00021 -0.00038 2.05899 R12 2.05612 0.00006 -0.00005 -0.00001 -0.00005 2.05606 R13 2.09353 -0.00010 0.00107 0.00056 0.00163 2.09516 R14 3.47185 -0.00187 -0.00137 -0.00233 -0.00367 3.46818 R15 2.10223 0.00004 -0.00137 -0.00043 -0.00179 2.10044 R16 2.09795 -0.00009 0.00053 0.00036 0.00089 2.09883 R17 2.70294 0.00036 0.00171 0.00218 0.00388 2.70682 R18 2.09912 -0.00052 -0.00177 -0.00112 -0.00289 2.09623 R19 3.14380 0.00500 0.00361 0.00747 0.01108 3.15488 R20 2.77384 -0.00063 0.00068 -0.00026 0.00042 2.77426 A1 2.09426 0.00005 0.00030 -0.00015 0.00016 2.09442 A2 2.09638 -0.00011 -0.00130 -0.00094 -0.00224 2.09414 A3 2.09254 0.00007 0.00100 0.00108 0.00209 2.09463 A4 2.10879 0.00015 -0.00019 0.00031 0.00011 2.10889 A5 2.08718 -0.00010 -0.00133 -0.00101 -0.00233 2.08485 A6 2.08720 -0.00005 0.00152 0.00069 0.00222 2.08942 A7 2.07603 -0.00021 -0.00023 -0.00001 -0.00024 2.07579 A8 2.04429 -0.00016 0.00021 -0.00046 -0.00020 2.04408 A9 2.16275 0.00036 0.00007 0.00049 0.00049 2.16324 A10 2.09199 -0.00006 0.00069 -0.00033 0.00038 2.09237 A11 2.13073 0.00002 -0.00131 0.00154 0.00013 2.13086 A12 2.06047 0.00004 0.00061 -0.00121 -0.00052 2.05995 A13 2.10650 0.00006 -0.00048 0.00034 -0.00017 2.10633 A14 2.08805 0.00000 0.00134 0.00049 0.00185 2.08990 A15 2.08864 -0.00006 -0.00086 -0.00083 -0.00168 2.08696 A16 2.08865 0.00002 -0.00004 -0.00012 -0.00016 2.08848 A17 2.09520 0.00007 0.00114 0.00099 0.00213 2.09733 A18 2.09934 -0.00009 -0.00110 -0.00087 -0.00197 2.09737 A19 1.92481 0.00004 -0.00123 -0.00078 -0.00200 1.92281 A20 2.03380 0.00044 -0.00170 0.00171 -0.00004 2.03376 A21 1.90449 -0.00017 0.00366 0.00183 0.00550 1.90998 A22 1.86187 -0.00016 0.00240 0.00034 0.00275 1.86462 A23 1.85236 -0.00009 -0.00351 -0.00407 -0.00758 1.84478 A24 1.87759 -0.00010 0.00010 0.00038 0.00049 1.87808 A25 1.95295 -0.00034 -0.00059 -0.00251 -0.00313 1.94982 A26 1.93668 0.00008 -0.00650 0.00432 -0.00232 1.93436 A27 1.97030 -0.00011 0.00400 -0.00208 0.00194 1.97224 A28 1.90718 0.00028 0.00009 -0.00266 -0.00257 1.90461 A29 1.90172 0.00023 0.00490 0.00281 0.00769 1.90940 A30 1.78744 -0.00009 -0.00186 0.00034 -0.00146 1.78599 A31 2.05974 -0.00101 -0.00707 0.00222 -0.00498 2.05476 A32 1.76048 -0.00003 -0.00061 0.00433 0.00366 1.76414 A33 1.82519 0.00029 0.00002 0.00087 0.00089 1.82608 A34 1.91314 -0.00021 -0.00544 -0.00538 -0.01081 1.90233 D1 0.00263 -0.00003 0.00052 -0.00006 0.00046 0.00309 D2 3.13683 -0.00008 0.00016 0.00010 0.00027 3.13710 D3 -3.13669 0.00001 0.00031 -0.00024 0.00006 -3.13663 D4 -0.00250 -0.00004 -0.00005 -0.00008 -0.00013 -0.00262 D5 0.00929 0.00002 -0.00121 -0.00142 -0.00264 0.00665 D6 -3.13479 0.00001 -0.00134 -0.00135 -0.00269 -3.13748 D7 -3.13457 -0.00002 -0.00100 -0.00124 -0.00225 -3.13681 D8 0.00454 -0.00003 -0.00113 -0.00117 -0.00230 0.00224 D9 -0.01618 -0.00001 0.00126 0.00220 0.00347 -0.01272 D10 3.10980 -0.00015 0.00385 0.00347 0.00732 3.11712 D11 3.13281 0.00004 0.00163 0.00204 0.00367 3.13648 D12 -0.02439 -0.00010 0.00422 0.00331 0.00753 -0.01686 D13 0.01783 0.00006 -0.00232 -0.00286 -0.00519 0.01263 D14 -3.12247 0.00003 -0.00310 -0.00230 -0.00541 -3.12789 D15 -3.10703 0.00021 -0.00510 -0.00421 -0.00933 -3.11635 D16 0.03586 0.00019 -0.00588 -0.00365 -0.00955 0.02632 D17 0.87511 -0.00006 -0.00767 -0.00252 -0.01020 0.86491 D18 3.00032 0.00008 -0.00672 -0.00143 -0.00817 2.99216 D19 -1.15311 0.00013 -0.00487 0.00178 -0.00309 -1.15620 D20 -2.28295 -0.00022 -0.00495 -0.00119 -0.00613 -2.28908 D21 -0.15773 -0.00008 -0.00400 -0.00010 -0.00410 -0.16183 D22 1.97202 -0.00002 -0.00214 0.00310 0.00097 1.97299 D23 -0.00618 -0.00007 0.00166 0.00142 0.00309 -0.00310 D24 3.13578 -0.00001 0.00151 0.00168 0.00319 3.13897 D25 3.13417 -0.00005 0.00241 0.00089 0.00330 3.13746 D26 -0.00705 0.00001 0.00225 0.00115 0.00340 -0.00365 D27 -1.55646 0.00028 0.02279 0.00071 0.02352 -1.53294 D28 0.57877 0.00045 0.01777 -0.00139 0.01636 0.59514 D29 2.57381 0.00032 0.01378 0.00051 0.01426 2.58807 D30 1.58640 0.00025 0.02203 0.00126 0.02330 1.60970 D31 -2.56155 0.00042 0.01700 -0.00084 0.01615 -2.54540 D32 -0.56651 0.00029 0.01302 0.00106 0.01404 -0.55247 D33 -0.00753 0.00003 0.00013 0.00074 0.00087 -0.00666 D34 3.13655 0.00004 0.00025 0.00067 0.00092 3.13747 D35 3.13369 -0.00002 0.00028 0.00048 0.00077 3.13446 D36 -0.00541 -0.00001 0.00040 0.00041 0.00081 -0.00460 D37 -0.25007 -0.00002 0.00139 0.00806 0.00946 -0.24061 D38 1.73565 -0.00017 -0.00472 0.00411 -0.00061 1.73504 D39 1.90792 0.00020 0.00052 0.00849 0.00900 1.91692 D40 -2.38956 0.00006 -0.00560 0.00454 -0.00107 -2.39062 D41 -2.39386 -0.00003 -0.00232 0.00416 0.00184 -2.39202 D42 -0.40815 -0.00017 -0.00844 0.00021 -0.00823 -0.41638 D43 -1.10935 0.00041 -0.01860 0.01512 -0.00343 -1.11278 D44 1.05226 0.00022 -0.02374 0.01302 -0.01072 1.04154 D45 3.06689 0.00055 -0.01905 0.01528 -0.00376 3.06313 D46 0.89918 -0.00029 0.00986 -0.01672 -0.00688 0.89229 D47 -1.01903 -0.00053 0.01194 -0.01783 -0.00590 -1.02493 Item Value Threshold Converged? Maximum Force 0.004997 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.037530 0.001800 NO RMS Displacement 0.009187 0.001200 NO Predicted change in Energy=-5.466584D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.411966 -0.722996 -0.126600 2 6 0 -2.019654 -0.760817 -0.078832 3 6 0 -1.266875 0.428550 0.006854 4 6 0 -1.941873 1.659773 0.028049 5 6 0 -3.345998 1.689399 -0.020442 6 6 0 -4.080413 0.506697 -0.093343 7 1 0 0.578282 -0.388014 -0.712636 8 1 0 -3.979748 -1.650063 -0.188021 9 1 0 -1.509249 -1.722017 -0.100990 10 6 0 0.214778 0.290453 0.085356 11 6 0 -1.209766 2.970754 0.100472 12 1 0 -3.867450 2.645896 -0.001390 13 1 0 -5.167440 0.539213 -0.126622 14 1 0 -1.010939 3.272952 1.150565 15 8 0 0.031551 2.900934 -0.610858 16 8 0 1.525059 2.187352 1.338036 17 16 0 1.190542 1.839088 -0.048344 18 1 0 -1.738316 3.792014 -0.425518 19 1 0 0.490295 -0.198758 1.044629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393645 0.000000 3 C 2.438295 1.410181 0.000000 4 C 2.804047 2.424197 1.404273 0.000000 5 C 2.415630 2.786782 2.431716 1.405275 0.000000 6 C 1.400025 2.419407 2.816406 2.432628 1.394082 7 H 4.046941 2.699993 2.142206 3.330650 4.493858 8 H 1.088854 2.155145 3.423199 3.892896 3.403194 9 H 2.149193 1.088536 2.166867 3.411791 3.875293 10 C 3.771641 2.474836 1.490144 2.555282 3.827188 11 C 4.306395 3.822655 2.544569 1.503295 2.493988 12 H 3.401848 3.876343 3.417555 2.163597 1.089569 13 H 2.162142 3.406012 3.904417 3.418167 2.156815 14 H 4.833599 4.335922 3.076395 2.174633 3.054734 15 O 5.022468 4.230710 2.860098 2.417247 3.636515 16 O 5.915192 4.823298 3.558135 3.743530 5.081399 17 S 5.268157 4.131076 2.834001 3.138472 4.539095 18 H 4.824497 4.574670 3.423754 2.189431 2.677633 19 H 4.107827 2.806763 2.134980 3.225370 4.406434 6 7 8 9 10 6 C 0.000000 7 H 4.784086 0.000000 8 H 2.161183 4.758532 0.000000 9 H 3.402662 2.551756 2.473078 0.000000 10 C 4.304342 1.108713 4.629728 2.656507 0.000000 11 C 3.788108 3.890963 5.395182 4.706631 3.035387 12 H 2.151739 5.429090 4.301477 4.964845 4.713833 13 H 1.088022 5.849486 2.491448 4.300718 5.392132 14 H 4.315223 4.404523 5.902688 5.173434 3.395932 15 O 4.786277 3.335634 6.081191 4.899561 2.707932 16 O 6.024514 3.425515 6.881679 5.153735 2.623789 17 S 5.436935 2.403358 6.239037 4.469128 1.835282 18 H 4.048342 4.787661 5.890384 5.528320 4.041843 19 H 4.762774 1.769616 4.858703 2.762415 1.111504 11 12 13 14 15 11 C 0.000000 12 H 2.679402 0.000000 13 H 4.650500 2.478662 0.000000 14 H 1.110654 3.143224 5.136247 0.000000 15 O 1.432387 3.954580 5.730769 2.080335 0.000000 16 O 3.102346 5.575256 7.046355 2.764952 2.556942 17 S 2.657874 5.122151 6.489972 2.887883 1.669490 18 H 1.109278 2.454931 4.735921 1.811778 1.990176 19 H 3.718527 5.308121 5.824637 3.783873 3.543892 16 17 18 19 16 O 0.000000 17 S 1.468074 0.000000 18 H 4.041618 3.540393 0.000000 19 H 2.617316 2.416143 4.801489 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 -3.028151 -0.867027 0.008040 2 6 0 -1.767921 -1.456364 -0.074093 3 6 0 -0.598343 -0.669299 -0.039069 4 6 0 -0.721085 0.725739 0.064793 5 6 0 -1.995436 1.312288 0.147166 6 6 0 -3.144576 0.523382 0.123277 7 1 0 0.704040 -2.112050 -0.939800 8 1 0 -3.922037 -1.488324 -0.015676 9 1 0 -1.687659 -2.538593 -0.159228 10 6 0 0.705817 -1.387572 -0.100530 11 6 0 0.477176 1.633155 0.090523 12 1 0 -2.087911 2.394749 0.230155 13 1 0 -4.126972 0.986028 0.191447 14 1 0 0.861931 1.776641 1.122476 15 8 0 1.527156 1.113865 -0.733864 16 8 0 2.758895 -0.233856 1.056226 17 16 0 2.205419 -0.348253 -0.298698 18 1 0 0.281408 2.622839 -0.370669 19 1 0 0.837193 -1.995116 0.820921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3275011 0.6995553 0.5787323 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 341.7010584518 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000140 -0.000186 0.000024 Ang= 0.03 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) = -0.779202126565E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9977 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 0.000480683 -0.000035401 0.000008682 2 6 -0.000698598 0.000220549 -0.000004325 3 6 0.000516044 -0.000736054 0.000025138 4 6 -0.000632712 0.000987895 0.000116079 5 6 -0.000137301 -0.000695702 -0.000095700 6 6 0.000287473 0.000417205 0.000051980 7 1 0.000128757 0.000312207 0.000158031 8 1 -0.000087649 -0.000029359 -0.000004228 9 1 0.000174335 -0.000043074 0.000002305 10 6 0.000547290 0.001516875 -0.000876882 11 6 0.001670702 -0.001170382 -0.000206263 12 1 0.000047782 0.000113320 0.000005832 13 1 -0.000085283 -0.000053551 -0.000010124 14 1 -0.000236046 0.000105361 -0.000294697 15 8 -0.002607559 0.002878896 -0.001101038 16 8 0.000195084 -0.000107242 -0.000665198 17 16 0.001020629 -0.003476615 0.001996539 18 1 -0.000318680 -0.000106849 0.000273447 19 1 -0.000264952 -0.000098077 0.000620423 ------------------------------------------------------------------- Cartesian Forces: Max 0.003476615 RMS 0.000900582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003039163 RMS 0.000408881 Search for a local minimum. Step number 16 out of a maximum of 111 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 13 14 15 16 DE= -7.06D-05 DEPred=-5.47D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 6.11D-02 DXNew= 3.3110D+00 1.8325D-01 Trust test= 1.29D+00 RLast= 6.11D-02 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00436 0.01719 0.01836 0.01867 0.02014 Eigenvalues --- 0.02033 0.02122 0.02153 0.02203 0.02291 Eigenvalues --- 0.02965 0.05646 0.06978 0.07360 0.08267 Eigenvalues --- 0.09496 0.11335 0.12201 0.12451 0.13274 Eigenvalues --- 0.15272 0.15960 0.15999 0.16000 0.16128 Eigenvalues --- 0.19308 0.22000 0.22200 0.23153 0.24485 Eigenvalues --- 0.24774 0.30195 0.33655 0.33681 0.33685 Eigenvalues --- 0.33817 0.36243 0.37208 0.37514 0.38248 Eigenvalues --- 0.39409 0.39987 0.40547 0.42231 0.44397 Eigenvalues --- 0.46485 0.48459 0.52396 0.57055 0.73136 Eigenvalues --- 0.92316 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-2.53759160D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41020 -0.40340 -0.00680 Iteration 1 RMS(Cart)= 0.00655661 RMS(Int)= 0.00003053 Iteration 2 RMS(Cart)= 0.00003599 RMS(Int)= 0.00000860 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63361 -0.00040 0.00079 -0.00030 0.00049 2.63409 R2 2.64566 0.00003 -0.00102 0.00040 -0.00061 2.64505 R3 2.05764 0.00007 0.00002 0.00026 0.00028 2.05791 R4 2.66486 -0.00006 -0.00078 0.00012 -0.00066 2.66420 R5 2.05703 0.00012 -0.00019 0.00039 0.00020 2.05723 R6 2.65369 0.00031 0.00036 0.00067 0.00102 2.65471 R7 2.81596 -0.00025 -0.00015 -0.00072 -0.00086 2.81510 R8 2.65558 -0.00011 -0.00066 -0.00001 -0.00067 2.65492 R9 2.84082 -0.00024 0.00018 -0.00031 -0.00013 2.84069 R10 2.63443 -0.00038 0.00080 -0.00028 0.00053 2.63496 R11 2.05899 0.00008 -0.00016 0.00028 0.00012 2.05911 R12 2.05606 0.00008 -0.00002 0.00030 0.00027 2.05634 R13 2.09516 -0.00026 0.00068 -0.00062 0.00006 2.09523 R14 3.46818 -0.00154 -0.00152 0.00029 -0.00122 3.46696 R15 2.10044 0.00051 -0.00075 0.00095 0.00020 2.10064 R16 2.09883 -0.00029 0.00037 -0.00058 -0.00021 2.09863 R17 2.70682 -0.00069 0.00161 -0.00147 0.00014 2.70696 R18 2.09623 -0.00006 -0.00120 -0.00010 -0.00131 2.09492 R19 3.15488 0.00304 0.00459 0.00527 0.00986 3.16474 R20 2.77426 -0.00061 0.00018 -0.00137 -0.00119 2.77307 A1 2.09442 0.00000 0.00007 -0.00011 -0.00004 2.09437 A2 2.09414 0.00006 -0.00093 0.00029 -0.00064 2.09349 A3 2.09463 -0.00006 0.00087 -0.00018 0.00069 2.09532 A4 2.10889 0.00008 0.00004 0.00012 0.00016 2.10905 A5 2.08485 0.00010 -0.00097 0.00063 -0.00034 2.08451 A6 2.08942 -0.00018 0.00093 -0.00075 0.00018 2.08960 A7 2.07579 -0.00008 -0.00010 -0.00002 -0.00012 2.07567 A8 2.04408 0.00015 -0.00008 0.00147 0.00141 2.04549 A9 2.16324 -0.00007 0.00020 -0.00145 -0.00127 2.16197 A10 2.09237 -0.00013 0.00016 -0.00025 -0.00008 2.09229 A11 2.13086 -0.00019 0.00004 -0.00159 -0.00158 2.12928 A12 2.05995 0.00032 -0.00020 0.00183 0.00166 2.06161 A13 2.10633 0.00009 -0.00007 0.00016 0.00007 2.10640 A14 2.08990 -0.00014 0.00077 -0.00052 0.00025 2.09015 A15 2.08696 0.00006 -0.00070 0.00037 -0.00033 2.08664 A16 2.08848 0.00005 -0.00007 0.00011 0.00004 2.08852 A17 2.09733 -0.00008 0.00089 -0.00025 0.00063 2.09796 A18 2.09737 0.00003 -0.00082 0.00015 -0.00067 2.09669 A19 1.92281 0.00008 -0.00083 0.00115 0.00032 1.92312 A20 2.03376 0.00054 -0.00004 0.00092 0.00087 2.03463 A21 1.90998 -0.00047 0.00230 -0.00123 0.00107 1.91106 A22 1.86462 -0.00033 0.00116 -0.00236 -0.00119 1.86343 A23 1.84478 0.00019 -0.00315 0.00132 -0.00183 1.84294 A24 1.87808 -0.00003 0.00020 0.00025 0.00045 1.87853 A25 1.94982 -0.00007 -0.00129 0.00021 -0.00108 1.94874 A26 1.93436 0.00041 -0.00103 0.00117 0.00010 1.93446 A27 1.97224 -0.00035 0.00084 -0.00197 -0.00112 1.97113 A28 1.90461 0.00016 -0.00105 0.00136 0.00031 1.90493 A29 1.90940 -0.00010 0.00321 -0.00151 0.00170 1.91110 A30 1.78599 -0.00004 -0.00062 0.00088 0.00028 1.78626 A31 2.05476 -0.00085 -0.00212 -0.00652 -0.00866 2.04610 A32 1.76414 -0.00013 0.00149 -0.00009 0.00139 1.76553 A33 1.82608 0.00029 0.00037 0.00151 0.00188 1.82796 A34 1.90233 0.00010 -0.00450 0.00062 -0.00388 1.89845 D1 0.00309 -0.00002 0.00019 -0.00009 0.00011 0.00320 D2 3.13710 -0.00008 0.00011 -0.00016 -0.00005 3.13705 D3 -3.13663 0.00002 0.00003 0.00003 0.00006 -3.13656 D4 -0.00262 -0.00004 -0.00005 -0.00004 -0.00009 -0.00271 D5 0.00665 0.00004 -0.00110 0.00012 -0.00097 0.00568 D6 -3.13748 0.00002 -0.00112 -0.00013 -0.00125 -3.13873 D7 -3.13681 0.00000 -0.00093 0.00000 -0.00093 -3.13775 D8 0.00224 -0.00002 -0.00096 -0.00025 -0.00121 0.00103 D9 -0.01272 -0.00005 0.00144 0.00023 0.00167 -0.01105 D10 3.11712 -0.00018 0.00305 -0.00044 0.00261 3.11973 D11 3.13648 0.00001 0.00152 0.00030 0.00182 3.13830 D12 -0.01686 -0.00012 0.00314 -0.00037 0.00277 -0.01410 D13 0.01263 0.00009 -0.00216 -0.00041 -0.00257 0.01007 D14 -3.12789 0.00010 -0.00226 -0.00103 -0.00328 -3.13116 D15 -3.11635 0.00023 -0.00388 0.00028 -0.00360 -3.11995 D16 0.02632 0.00024 -0.00398 -0.00033 -0.00431 0.02201 D17 0.86491 0.00011 -0.00427 -0.00076 -0.00502 0.85989 D18 2.99216 0.00013 -0.00343 -0.00230 -0.00572 2.98644 D19 -1.15620 0.00011 -0.00132 -0.00229 -0.00361 -1.15981 D20 -2.28908 -0.00003 -0.00257 -0.00145 -0.00402 -2.29310 D21 -0.16183 -0.00001 -0.00173 -0.00300 -0.00472 -0.16655 D22 1.97299 -0.00003 0.00037 -0.00298 -0.00261 1.97039 D23 -0.00310 -0.00008 0.00129 0.00045 0.00174 -0.00136 D24 3.13897 -0.00003 0.00133 0.00005 0.00137 3.14035 D25 3.13746 -0.00009 0.00138 0.00104 0.00242 3.13988 D26 -0.00365 -0.00004 0.00142 0.00063 0.00205 -0.00160 D27 -1.53294 -0.00007 0.00991 0.00542 0.01533 -1.51762 D28 0.59514 0.00038 0.00692 0.00813 0.01504 0.61018 D29 2.58807 0.00038 0.00601 0.00877 0.01477 2.60284 D30 1.60970 -0.00006 0.00981 0.00481 0.01463 1.62433 D31 -2.54540 0.00039 0.00682 0.00752 0.01435 -2.53106 D32 -0.55247 0.00039 0.00591 0.00817 0.01407 -0.53839 D33 -0.00666 0.00001 0.00036 -0.00030 0.00005 -0.00661 D34 3.13747 0.00003 0.00038 -0.00005 0.00033 3.13780 D35 3.13446 -0.00004 0.00032 0.00010 0.00042 3.13487 D36 -0.00460 -0.00002 0.00034 0.00035 0.00069 -0.00390 D37 -0.24061 -0.00014 0.00390 0.00076 0.00466 -0.23595 D38 1.73504 0.00001 -0.00030 0.00188 0.00158 1.73662 D39 1.91692 0.00007 0.00370 0.00102 0.00472 1.92164 D40 -2.39062 0.00023 -0.00050 0.00214 0.00164 -2.38898 D41 -2.39202 0.00012 0.00073 0.00153 0.00226 -2.38976 D42 -0.41638 0.00027 -0.00347 0.00265 -0.00082 -0.41719 D43 -1.11278 0.00000 -0.00162 -0.00744 -0.00904 -1.12182 D44 1.04154 0.00030 -0.00467 -0.00547 -0.01013 1.03141 D45 3.06313 0.00023 -0.00176 -0.00619 -0.00794 3.05519 D46 0.89229 -0.00005 -0.00271 0.00222 -0.00050 0.89180 D47 -1.02493 -0.00035 -0.00228 0.00039 -0.00189 -1.02682 Item Value Threshold Converged? Maximum Force 0.003039 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.031298 0.001800 NO RMS Displacement 0.006557 0.001200 NO Predicted change in Energy=-2.651478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.412910 -0.722973 -0.127545 2 6 0 -2.020463 -0.761175 -0.076621 3 6 0 -1.267493 0.427667 0.008957 4 6 0 -1.942457 1.659546 0.028885 5 6 0 -3.346068 1.689495 -0.023879 6 6 0 -4.080820 0.506731 -0.097725 7 1 0 0.577936 -0.391012 -0.706989 8 1 0 -3.980333 -1.650442 -0.188796 9 1 0 -1.510599 -1.722839 -0.096097 10 6 0 0.213849 0.291235 0.087553 11 6 0 -1.208196 2.969013 0.105329 12 1 0 -3.867598 2.646066 -0.007124 13 1 0 -5.167841 0.540337 -0.134612 14 1 0 -0.999378 3.261006 1.156254 15 8 0 0.026331 2.903935 -0.618310 16 8 0 1.527470 2.195608 1.327116 17 16 0 1.189334 1.838447 -0.055450 18 1 0 -1.741190 3.793872 -0.408956 19 1 0 0.491241 -0.194107 1.048374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393901 0.000000 3 C 2.438323 1.409834 0.000000 4 C 2.804121 2.424274 1.404813 0.000000 5 C 2.415619 2.786717 2.431824 1.404921 0.000000 6 C 1.399701 2.419318 2.816459 2.432613 1.394361 7 H 4.046332 2.699271 2.142060 3.331468 4.493658 8 H 1.089000 2.155103 3.423032 3.893115 3.403626 9 H 2.149305 1.088641 2.166751 3.412132 3.875331 10 C 3.772038 2.475212 1.489686 2.554482 3.826299 11 C 4.306478 3.821935 2.543864 1.503226 2.494866 12 H 3.401715 3.876342 3.417909 2.163489 1.089634 13 H 2.162356 3.406359 3.904616 3.417961 2.156776 14 H 4.831704 4.329034 3.068548 2.173715 3.060934 15 O 5.022319 4.232709 2.863450 2.417332 3.633358 16 O 5.919587 4.827098 3.560193 3.743416 5.082589 17 S 5.267515 4.130530 2.833804 3.138030 4.537957 18 H 4.824492 4.575685 3.424964 2.188050 2.674382 19 H 4.111554 2.809953 2.135447 3.224636 4.407111 6 7 8 9 10 6 C 0.000000 7 H 4.783424 0.000000 8 H 2.161432 4.757363 0.000000 9 H 3.402502 2.551260 2.472533 0.000000 10 C 4.304062 1.108745 4.630080 2.657808 0.000000 11 C 3.788935 3.891002 5.395426 4.705900 3.032000 12 H 2.151842 5.429219 4.301825 4.964946 4.713004 13 H 1.088166 5.848844 2.492514 4.301031 5.392031 14 H 4.319002 4.392816 5.900642 5.164149 3.381358 15 O 4.783961 3.341977 6.081134 4.903254 2.712859 16 O 6.027884 3.424880 6.886653 5.158452 2.624644 17 S 5.435970 2.401832 6.238236 4.469233 1.834635 18 H 4.046730 4.793790 5.890908 5.530384 4.041926 19 H 4.765339 1.768499 4.862764 2.766622 1.111612 11 12 13 14 15 11 C 0.000000 12 H 2.681298 0.000000 13 H 4.651326 2.478100 0.000000 14 H 1.110545 3.155675 5.142418 0.000000 15 O 1.432461 3.950029 5.727127 2.080542 0.000000 16 O 3.094315 5.575829 7.050090 2.747585 2.557308 17 S 2.655594 5.121244 6.488839 2.877909 1.674709 18 H 1.108586 2.449599 4.733148 1.812213 1.989962 19 H 3.712513 5.308497 5.827870 3.764490 3.548498 16 17 18 19 16 O 0.000000 17 S 1.467443 0.000000 18 H 4.031442 3.540709 0.000000 19 H 2.619582 2.415996 4.797034 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 -3.029251 -0.865330 0.006694 2 6 0 -1.769165 -1.456139 -0.071338 3 6 0 -0.599087 -0.670490 -0.035223 4 6 0 -0.720705 0.725266 0.067609 5 6 0 -1.994431 1.313045 0.144696 6 6 0 -3.144531 0.525113 0.118689 7 1 0 0.702715 -2.116211 -0.931674 8 1 0 -3.923390 -1.486486 -0.017833 9 1 0 -1.690092 -2.538757 -0.153947 10 6 0 0.704992 -1.388059 -0.095548 11 6 0 0.479871 1.629345 0.098398 12 1 0 -2.086405 2.395772 0.225583 13 1 0 -4.126488 0.989647 0.182523 14 1 0 0.868916 1.758940 1.130464 15 8 0 1.524946 1.117169 -0.736730 16 8 0 2.762910 -0.229915 1.050065 17 16 0 2.203983 -0.350498 -0.301398 18 1 0 0.283527 2.623733 -0.350607 19 1 0 0.838484 -1.993200 0.827309 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3289852 0.6995038 0.5786344 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 341.6985338252 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000085 -0.000176 0.000156 Ang= 0.03 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) = -0.779579339281E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 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 0.000540155 -0.000158807 0.000022621 2 6 -0.000654668 0.000092376 -0.000011170 3 6 0.000128137 -0.000392298 -0.000017664 4 6 -0.000423255 0.000549015 0.000113347 5 6 -0.000204170 -0.000672733 -0.000035366 6 6 0.000203539 0.000539014 0.000016556 7 1 0.000091818 0.000256977 0.000058066 8 1 -0.000089334 0.000059830 -0.000007026 9 1 0.000157530 0.000004211 -0.000021785 10 6 0.000799368 0.001370506 -0.000795043 11 6 0.001659565 -0.001123795 -0.000428746 12 1 0.000071477 0.000099073 0.000004260 13 1 -0.000017314 -0.000103079 0.000006558 14 1 -0.000293559 0.000292893 -0.000215863 15 8 -0.001724267 0.001359033 -0.000195367 16 8 0.000250383 -0.000079687 -0.000170869 17 16 0.000279690 -0.002325390 0.000783518 18 1 -0.000427498 0.000254675 0.000232265 19 1 -0.000347598 -0.000021814 0.000661708 ------------------------------------------------------------------- Cartesian Forces: Max 0.002325390 RMS 0.000619462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001627181 RMS 0.000278203 Search for a local minimum. Step number 17 out of a maximum of 111 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 13 14 15 16 17 DE= -3.77D-05 DEPred=-2.65D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 4.51D-02 DXNew= 3.3110D+00 1.3531D-01 Trust test= 1.42D+00 RLast= 4.51D-02 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00488 0.01581 0.01828 0.01872 0.02012 Eigenvalues --- 0.02026 0.02123 0.02153 0.02201 0.02290 Eigenvalues --- 0.02576 0.05686 0.06891 0.07055 0.08171 Eigenvalues --- 0.09461 0.11819 0.12162 0.12375 0.13317 Eigenvalues --- 0.14646 0.15983 0.16000 0.16003 0.16088 Eigenvalues --- 0.18647 0.21980 0.22016 0.22739 0.24424 Eigenvalues --- 0.24786 0.31093 0.33655 0.33685 0.33695 Eigenvalues --- 0.33801 0.36697 0.37071 0.37307 0.38259 Eigenvalues --- 0.38739 0.39938 0.40617 0.41726 0.44384 Eigenvalues --- 0.46544 0.48459 0.52427 0.56889 0.59093 Eigenvalues --- 0.92342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-1.46542074D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.03154 -1.02069 -0.41178 0.40092 Iteration 1 RMS(Cart)= 0.00419899 RMS(Int)= 0.00003363 Iteration 2 RMS(Cart)= 0.00001458 RMS(Int)= 0.00003058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63409 -0.00043 -0.00045 -0.00016 -0.00062 2.63348 R2 2.64505 0.00009 -0.00011 -0.00005 -0.00018 2.64488 R3 2.05791 0.00000 0.00028 -0.00017 0.00011 2.05802 R4 2.66420 -0.00003 -0.00030 -0.00022 -0.00052 2.66368 R5 2.05723 0.00007 0.00040 -0.00009 0.00031 2.05755 R6 2.65471 0.00002 0.00059 -0.00017 0.00044 2.65515 R7 2.81510 -0.00006 -0.00134 0.00052 -0.00085 2.81425 R8 2.65492 -0.00008 -0.00033 -0.00021 -0.00053 2.65438 R9 2.84069 -0.00013 -0.00018 -0.00021 -0.00036 2.84033 R10 2.63496 -0.00041 -0.00037 -0.00017 -0.00054 2.63442 R11 2.05911 0.00005 0.00023 0.00004 0.00027 2.05938 R12 2.05634 0.00001 0.00031 -0.00013 0.00019 2.05652 R13 2.09523 -0.00017 -0.00064 0.00049 -0.00015 2.09508 R14 3.46696 -0.00142 -0.00038 -0.00351 -0.00392 3.46304 R15 2.10064 0.00049 0.00111 0.00065 0.00176 2.10240 R16 2.09863 -0.00018 -0.00056 0.00005 -0.00050 2.09812 R17 2.70696 -0.00068 -0.00097 -0.00097 -0.00191 2.70505 R18 2.09492 0.00029 -0.00019 0.00055 0.00036 2.09529 R19 3.16474 0.00163 0.00786 0.00101 0.00887 3.17361 R20 2.77307 -0.00012 -0.00168 0.00071 -0.00098 2.77209 A1 2.09437 -0.00001 -0.00024 0.00009 -0.00016 2.09421 A2 2.09349 0.00011 0.00019 0.00027 0.00045 2.09395 A3 2.09532 -0.00011 0.00006 -0.00035 -0.00029 2.09502 A4 2.10905 0.00002 0.00029 -0.00021 0.00009 2.10914 A5 2.08451 0.00013 0.00053 0.00022 0.00074 2.08525 A6 2.08960 -0.00015 -0.00082 -0.00001 -0.00083 2.08877 A7 2.07567 -0.00001 0.00003 0.00017 0.00020 2.07587 A8 2.04549 0.00009 0.00131 0.00018 0.00144 2.04693 A9 2.16197 -0.00008 -0.00135 -0.00035 -0.00165 2.16032 A10 2.09229 -0.00009 -0.00054 0.00002 -0.00055 2.09175 A11 2.12928 -0.00022 -0.00075 -0.00077 -0.00140 2.12788 A12 2.06161 0.00031 0.00129 0.00075 0.00195 2.06356 A13 2.10640 0.00005 0.00040 -0.00011 0.00031 2.10671 A14 2.09015 -0.00014 -0.00062 -0.00007 -0.00070 2.08945 A15 2.08664 0.00009 0.00022 0.00018 0.00039 2.08703 A16 2.08852 0.00003 0.00007 0.00004 0.00011 2.08863 A17 2.09796 -0.00012 -0.00009 -0.00030 -0.00040 2.09757 A18 2.09669 0.00009 0.00002 0.00026 0.00028 2.09698 A19 1.92312 -0.00001 0.00113 -0.00068 0.00043 1.92355 A20 2.03463 0.00050 0.00204 0.00080 0.00286 2.03748 A21 1.91106 -0.00046 -0.00129 -0.00131 -0.00260 1.90846 A22 1.86343 -0.00029 -0.00282 0.00020 -0.00261 1.86082 A23 1.84294 0.00024 0.00039 0.00024 0.00063 1.84358 A24 1.87853 0.00001 0.00040 0.00077 0.00116 1.87969 A25 1.94874 0.00007 -0.00075 0.00080 0.00006 1.94880 A26 1.93446 0.00019 0.00445 -0.00097 0.00366 1.93811 A27 1.97113 -0.00023 -0.00382 0.00050 -0.00337 1.96775 A28 1.90493 0.00010 0.00023 0.00085 0.00106 1.90598 A29 1.91110 -0.00026 -0.00146 -0.00205 -0.00350 1.90760 A30 1.78626 0.00015 0.00152 0.00087 0.00233 1.78859 A31 2.04610 -0.00025 -0.00423 0.00020 -0.00394 2.04217 A32 1.76553 -0.00025 0.00188 -0.00035 0.00158 1.76711 A33 1.82796 0.00019 0.00193 0.00023 0.00218 1.83014 A34 1.89845 0.00009 -0.00045 -0.00143 -0.00192 1.89653 D1 0.00320 -0.00001 -0.00023 0.00021 -0.00002 0.00318 D2 3.13705 -0.00002 -0.00016 0.00056 0.00041 3.13746 D3 -3.13656 0.00001 -0.00014 -0.00008 -0.00022 -3.13678 D4 -0.00271 -0.00001 -0.00006 0.00027 0.00021 -0.00250 D5 0.00568 0.00002 -0.00022 -0.00026 -0.00047 0.00521 D6 -3.13873 0.00001 -0.00042 -0.00012 -0.00054 -3.13927 D7 -3.13775 0.00001 -0.00031 0.00004 -0.00027 -3.13802 D8 0.00103 0.00000 -0.00051 0.00017 -0.00034 0.00069 D9 -0.01105 -0.00003 0.00091 0.00001 0.00091 -0.01014 D10 3.11973 -0.00009 0.00018 0.00019 0.00037 3.12011 D11 3.13830 -0.00002 0.00083 -0.00035 0.00048 3.13878 D12 -0.01410 -0.00007 0.00010 -0.00016 -0.00006 -0.01416 D13 0.01007 0.00006 -0.00114 -0.00018 -0.00132 0.00875 D14 -3.13116 0.00008 -0.00135 0.00009 -0.00125 -3.13241 D15 -3.11995 0.00011 -0.00037 -0.00039 -0.00076 -3.12071 D16 0.02201 0.00014 -0.00059 -0.00011 -0.00069 0.02132 D17 0.85989 0.00007 -0.00013 -0.00360 -0.00372 0.85617 D18 2.98644 0.00004 -0.00146 -0.00330 -0.00475 2.98169 D19 -1.15981 0.00005 -0.00048 -0.00274 -0.00322 -1.16303 D20 -2.29310 0.00002 -0.00088 -0.00340 -0.00427 -2.29737 D21 -0.16655 -0.00001 -0.00222 -0.00310 -0.00530 -0.17185 D22 1.97039 -0.00001 -0.00124 -0.00255 -0.00378 1.96661 D23 -0.00136 -0.00004 0.00071 0.00014 0.00085 -0.00051 D24 3.14035 -0.00001 0.00044 0.00045 0.00088 3.14123 D25 3.13988 -0.00006 0.00091 -0.00012 0.00078 3.14066 D26 -0.00160 -0.00004 0.00064 0.00018 0.00082 -0.00078 D27 -1.51762 -0.00019 0.00073 0.00158 0.00229 -1.51533 D28 0.61018 0.00012 0.00374 0.00254 0.00627 0.61645 D29 2.60284 0.00028 0.00612 0.00330 0.00944 2.61228 D30 1.62433 -0.00017 0.00052 0.00185 0.00236 1.62669 D31 -2.53106 0.00015 0.00353 0.00281 0.00634 -2.52471 D32 -0.53839 0.00031 0.00591 0.00357 0.00951 -0.52889 D33 -0.00661 0.00000 -0.00002 0.00008 0.00006 -0.00655 D34 3.13780 0.00001 0.00018 -0.00005 0.00013 3.13793 D35 3.13487 -0.00003 0.00025 -0.00022 0.00002 3.13490 D36 -0.00390 -0.00002 0.00045 -0.00036 0.00009 -0.00381 D37 -0.23595 0.00001 0.00397 0.00343 0.00743 -0.22852 D38 1.73662 0.00008 0.00480 0.00182 0.00665 1.74326 D39 1.92164 0.00011 0.00462 0.00324 0.00788 1.92952 D40 -2.38898 0.00018 0.00545 0.00164 0.00710 -2.38188 D41 -2.38976 0.00025 0.00391 0.00397 0.00790 -2.38186 D42 -0.41719 0.00032 0.00475 0.00237 0.00712 -0.41007 D43 -1.12182 -0.00005 0.00315 -0.00204 0.00104 -1.12078 D44 1.03141 0.00024 0.00541 -0.00110 0.00429 1.03570 D45 3.05519 0.00005 0.00459 -0.00266 0.00190 3.05709 D46 0.89180 -0.00001 -0.00723 -0.00073 -0.00793 0.88387 D47 -1.02682 -0.00015 -0.01005 -0.00036 -0.01038 -1.03720 Item Value Threshold Converged? Maximum Force 0.001627 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.018032 0.001800 NO RMS Displacement 0.004197 0.001200 NO Predicted change in Energy=-1.760068D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.413281 -0.723219 -0.128496 2 6 0 -2.021214 -0.761412 -0.076116 3 6 0 -1.268344 0.427159 0.009573 4 6 0 -1.943104 1.659420 0.029270 5 6 0 -3.346364 1.689022 -0.025475 6 6 0 -4.080952 0.506540 -0.100013 7 1 0 0.578312 -0.392186 -0.702010 8 1 0 -3.981103 -1.650493 -0.190039 9 1 0 -1.510545 -1.722851 -0.094897 10 6 0 0.212674 0.292801 0.089345 11 6 0 -1.206834 2.967439 0.107451 12 1 0 -3.867538 2.645969 -0.009722 13 1 0 -5.168021 0.539919 -0.138571 14 1 0 -0.996852 3.257278 1.158459 15 8 0 0.024736 2.908361 -0.619735 16 8 0 1.537012 2.196731 1.318202 17 16 0 1.189835 1.835834 -0.060601 18 1 0 -1.745213 3.793388 -0.399840 19 1 0 0.487611 -0.189289 1.053581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393575 0.000000 3 C 2.437865 1.409559 0.000000 4 C 2.804154 2.424383 1.405046 0.000000 5 C 2.415367 2.786255 2.431398 1.404640 0.000000 6 C 1.399608 2.418841 2.815861 2.432332 1.394073 7 H 4.046148 2.699186 2.141918 3.331875 4.493574 8 H 1.089058 2.155136 3.422798 3.893207 3.403283 9 H 2.149604 1.088807 2.166130 3.412079 3.875040 10 C 3.771909 2.475681 1.489238 2.553161 3.824836 11 C 4.306394 3.821157 2.542908 1.503036 2.495918 12 H 3.401747 3.876024 3.417498 2.162925 1.089778 13 H 2.162113 3.405841 3.904118 3.417827 2.156771 14 H 4.831122 4.327050 3.066467 2.173387 3.062896 15 O 5.024902 4.236586 2.867829 2.419391 3.633765 16 O 5.926588 4.832774 3.565658 3.749834 5.090246 17 S 5.267071 4.129983 2.834066 3.139188 4.538710 18 H 4.822429 4.574623 3.424401 2.185662 2.670616 19 H 4.110881 2.810292 2.133855 3.221073 4.403610 6 7 8 9 10 6 C 0.000000 7 H 4.783184 0.000000 8 H 2.161219 4.757491 0.000000 9 H 3.402529 2.550015 2.473449 0.000000 10 C 4.303111 1.108666 4.630574 2.658248 0.000000 11 C 3.789408 3.889609 5.395402 4.704466 3.028039 12 H 2.151942 5.429109 4.301743 4.964802 4.711193 13 H 1.088264 5.848642 2.491852 4.301066 5.391186 14 H 4.319952 4.388744 5.900035 5.161053 3.375512 15 O 4.784927 3.347660 6.083957 4.907205 2.716481 16 O 6.035694 3.420943 6.893876 5.162129 2.624673 17 S 5.435970 2.397799 6.237775 4.467378 1.832560 18 H 4.043383 4.796781 5.888893 5.529644 4.040636 19 H 4.763058 1.769602 4.863241 2.768292 1.112543 11 12 13 14 15 11 C 0.000000 12 H 2.682613 0.000000 13 H 4.652351 2.478569 0.000000 14 H 1.110278 3.158984 5.144412 0.000000 15 O 1.431452 3.948513 5.727631 2.080230 0.000000 16 O 3.096547 5.583400 7.058660 2.751499 2.559101 17 S 2.655710 5.122101 6.489052 2.878925 1.679405 18 H 1.108778 2.443977 4.729581 1.809905 1.991067 19 H 3.705568 5.304396 5.825731 3.754124 3.551010 16 17 18 19 16 O 0.000000 17 S 1.466927 0.000000 18 H 4.034103 3.544236 0.000000 19 H 2.619992 2.415707 4.791623 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 -3.029866 -0.865955 0.005351 2 6 0 -1.769801 -1.456318 -0.070551 3 6 0 -0.600151 -0.670573 -0.033379 4 6 0 -0.721892 0.725403 0.069493 5 6 0 -1.995798 1.312462 0.143915 6 6 0 -3.145458 0.524453 0.116278 7 1 0 0.703800 -2.117036 -0.925159 8 1 0 -3.924129 -1.486995 -0.020152 9 1 0 -1.689503 -2.539043 -0.152768 10 6 0 0.704784 -1.385806 -0.091827 11 6 0 0.479805 1.627585 0.102795 12 1 0 -2.087719 2.395400 0.224000 13 1 0 -4.127844 0.988603 0.177948 14 1 0 0.868371 1.754580 1.135077 15 8 0 1.524975 1.122766 -0.734961 16 8 0 2.770450 -0.231496 1.043736 17 16 0 2.202948 -0.351913 -0.303601 18 1 0 0.279531 2.624805 -0.338603 19 1 0 0.837181 -1.987373 0.834639 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3306261 0.6989633 0.5780760 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 341.6601182336 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000335 -0.000167 -0.000060 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) = -0.779892354707E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9977 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 0.000257482 -0.000272982 0.000003814 2 6 -0.000230932 -0.000177683 -0.000054946 3 6 -0.000140442 0.000134142 -0.000086413 4 6 0.000099421 0.000005472 0.000031399 5 6 -0.000233970 -0.000184076 0.000001254 6 6 -0.000076387 0.000377222 0.000000748 7 1 0.000055338 0.000017174 0.000015817 8 1 -0.000052170 0.000053950 -0.000003347 9 1 0.000057076 0.000009022 -0.000021167 10 6 0.000822056 0.000731010 -0.000338868 11 6 0.000907828 -0.000484125 -0.000293710 12 1 0.000031002 0.000046363 0.000007010 13 1 0.000009062 -0.000070482 0.000013742 14 1 -0.000146123 0.000209645 -0.000026492 15 8 -0.000815624 -0.000042652 0.000301008 16 8 0.000225495 -0.000082242 0.000129447 17 16 -0.000315754 -0.000748167 -0.000095702 18 1 -0.000188236 0.000379537 0.000052317 19 1 -0.000265122 0.000098872 0.000364088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907828 RMS 0.000295413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000849931 RMS 0.000142705 Search for a local minimum. Step number 18 out of a maximum of 111 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 13 14 15 16 17 18 DE= -3.13D-05 DEPred=-1.76D-05 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 3.34D-02 DXNew= 3.3110D+00 1.0026D-01 Trust test= 1.78D+00 RLast= 3.34D-02 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00454 0.01498 0.01820 0.01889 0.01986 Eigenvalues --- 0.02025 0.02123 0.02153 0.02175 0.02221 Eigenvalues --- 0.02305 0.05635 0.05948 0.07028 0.07839 Eigenvalues --- 0.09553 0.11841 0.12186 0.12533 0.12877 Eigenvalues --- 0.15303 0.15850 0.16000 0.16002 0.16041 Eigenvalues --- 0.21036 0.21939 0.22008 0.22625 0.24322 Eigenvalues --- 0.24760 0.31650 0.33655 0.33684 0.33714 Eigenvalues --- 0.33741 0.36219 0.37270 0.37897 0.38314 Eigenvalues --- 0.39265 0.39956 0.40634 0.41642 0.45157 Eigenvalues --- 0.47153 0.48450 0.49910 0.52776 0.58712 Eigenvalues --- 0.92644 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.48088155D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.50923 -2.58509 0.87513 0.69313 -0.49240 Iteration 1 RMS(Cart)= 0.00430901 RMS(Int)= 0.00004030 Iteration 2 RMS(Cart)= 0.00001491 RMS(Int)= 0.00003831 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63348 -0.00009 -0.00063 0.00020 -0.00042 2.63305 R2 2.64488 0.00025 0.00021 0.00058 0.00080 2.64568 R3 2.05802 -0.00002 -0.00013 0.00010 -0.00002 2.05800 R4 2.66368 0.00019 -0.00019 0.00052 0.00033 2.66401 R5 2.05755 0.00002 0.00010 0.00002 0.00013 2.05767 R6 2.65515 -0.00009 -0.00002 0.00003 -0.00001 2.65514 R7 2.81425 0.00018 0.00027 0.00030 0.00060 2.81486 R8 2.65438 0.00015 -0.00022 0.00052 0.00029 2.65468 R9 2.84033 0.00002 -0.00043 0.00025 -0.00022 2.84011 R10 2.63442 -0.00009 -0.00063 0.00019 -0.00043 2.63399 R11 2.05938 0.00003 0.00022 -0.00002 0.00020 2.05958 R12 2.05652 -0.00001 -0.00004 0.00007 0.00003 2.05655 R13 2.09508 0.00000 0.00027 -0.00004 0.00022 2.09530 R14 3.46304 -0.00085 -0.00500 -0.00037 -0.00533 3.45771 R15 2.10240 0.00021 0.00167 -0.00013 0.00153 2.10394 R16 2.09812 0.00000 -0.00028 0.00017 -0.00012 2.09800 R17 2.70505 -0.00055 -0.00239 -0.00030 -0.00273 2.70232 R18 2.09529 0.00035 0.00107 0.00033 0.00140 2.09668 R19 3.17361 0.00028 0.00354 0.00071 0.00425 3.17786 R20 2.77209 0.00015 0.00029 -0.00019 0.00010 2.77219 A1 2.09421 -0.00001 0.00002 0.00001 0.00003 2.09424 A2 2.09395 0.00008 0.00075 -0.00001 0.00074 2.09468 A3 2.09502 -0.00007 -0.00077 0.00000 -0.00077 2.09425 A4 2.10914 -0.00004 -0.00021 -0.00008 -0.00030 2.10884 A5 2.08525 0.00007 0.00084 -0.00006 0.00079 2.08604 A6 2.08877 -0.00004 -0.00063 0.00014 -0.00049 2.08829 A7 2.07587 0.00004 0.00030 0.00007 0.00037 2.07624 A8 2.04693 0.00000 0.00088 -0.00019 0.00075 2.04768 A9 2.16032 -0.00005 -0.00117 0.00011 -0.00113 2.15919 A10 2.09175 0.00000 -0.00025 0.00004 -0.00017 2.09158 A11 2.12788 -0.00010 -0.00153 -0.00002 -0.00168 2.12620 A12 2.06356 0.00011 0.00177 -0.00003 0.00185 2.06541 A13 2.10671 0.00000 0.00003 -0.00006 -0.00007 2.10664 A14 2.08945 -0.00005 -0.00059 0.00003 -0.00055 2.08890 A15 2.08703 0.00005 0.00057 0.00003 0.00061 2.08764 A16 2.08863 0.00001 0.00012 0.00001 0.00013 2.08877 A17 2.09757 -0.00007 -0.00076 -0.00002 -0.00078 2.09679 A18 2.09698 0.00007 0.00064 0.00001 0.00065 2.09763 A19 1.92355 -0.00005 -0.00031 -0.00015 -0.00043 1.92313 A20 2.03748 0.00017 0.00198 -0.00015 0.00180 2.03928 A21 1.90846 -0.00020 -0.00316 -0.00036 -0.00353 1.90493 A22 1.86082 -0.00008 -0.00123 0.00048 -0.00075 1.86007 A23 1.84358 0.00014 0.00154 0.00005 0.00159 1.84517 A24 1.87969 0.00004 0.00126 0.00018 0.00146 1.88115 A25 1.94880 0.00011 0.00140 -0.00036 0.00101 1.94981 A26 1.93811 -0.00008 0.00050 -0.00018 0.00011 1.93822 A27 1.96775 0.00004 -0.00097 0.00069 -0.00023 1.96753 A28 1.90598 0.00005 0.00185 0.00012 0.00199 1.90797 A29 1.90760 -0.00022 -0.00461 -0.00007 -0.00470 1.90290 A30 1.78859 0.00009 0.00198 -0.00018 0.00186 1.79045 A31 2.04217 0.00019 -0.00147 0.00052 -0.00107 2.04110 A32 1.76711 -0.00014 -0.00035 0.00022 -0.00021 1.76690 A33 1.83014 0.00007 0.00110 0.00015 0.00123 1.83137 A34 1.89653 0.00006 -0.00105 0.00030 -0.00070 1.89584 D1 0.00318 0.00000 0.00019 -0.00010 0.00009 0.00327 D2 3.13746 0.00001 0.00075 -0.00072 0.00003 3.13748 D3 -3.13678 0.00000 -0.00016 0.00048 0.00032 -3.13646 D4 -0.00250 0.00001 0.00040 -0.00014 0.00026 -0.00224 D5 0.00521 0.00001 -0.00014 0.00056 0.00042 0.00563 D6 -3.13927 0.00001 -0.00004 0.00045 0.00041 -3.13886 D7 -3.13802 0.00001 0.00021 -0.00002 0.00019 -3.13783 D8 0.00069 0.00001 0.00031 -0.00013 0.00018 0.00087 D9 -0.01014 -0.00002 -0.00006 -0.00055 -0.00061 -0.01075 D10 3.12011 -0.00001 -0.00053 -0.00142 -0.00195 3.11815 D11 3.13878 -0.00002 -0.00063 0.00008 -0.00055 3.13823 D12 -0.01416 -0.00001 -0.00109 -0.00079 -0.00189 -0.01605 D13 0.00875 0.00001 -0.00011 0.00074 0.00062 0.00937 D14 -3.13241 0.00003 0.00016 0.00080 0.00094 -3.13147 D15 -3.12071 0.00001 0.00037 0.00167 0.00204 -3.11867 D16 0.02132 0.00002 0.00064 0.00173 0.00236 0.02367 D17 0.85617 -0.00001 -0.00450 -0.00233 -0.00684 0.84933 D18 2.98169 -0.00004 -0.00493 -0.00191 -0.00686 2.97483 D19 -1.16303 -0.00003 -0.00438 -0.00209 -0.00648 -1.16951 D20 -2.29737 -0.00001 -0.00498 -0.00325 -0.00824 -2.30561 D21 -0.17185 -0.00004 -0.00541 -0.00283 -0.00826 -0.18011 D22 1.96661 -0.00003 -0.00486 -0.00301 -0.00788 1.95873 D23 -0.00051 0.00000 0.00016 -0.00028 -0.00012 -0.00063 D24 3.14123 0.00000 0.00046 -0.00060 -0.00014 3.14109 D25 3.14066 -0.00001 -0.00010 -0.00034 -0.00043 3.14024 D26 -0.00078 -0.00002 0.00020 -0.00066 -0.00045 -0.00123 D27 -1.51533 -0.00012 0.00108 -0.00022 0.00089 -1.51444 D28 0.61645 -0.00003 0.00468 -0.00044 0.00424 0.62069 D29 2.61228 0.00005 0.00688 -0.00036 0.00649 2.61877 D30 1.62669 -0.00010 0.00134 -0.00016 0.00121 1.62790 D31 -2.52471 -0.00002 0.00494 -0.00039 0.00456 -2.52016 D32 -0.52889 0.00006 0.00714 -0.00031 0.00681 -0.52208 D33 -0.00655 -0.00001 -0.00004 -0.00037 -0.00041 -0.00695 D34 3.13793 -0.00001 -0.00014 -0.00026 -0.00040 3.13753 D35 3.13490 -0.00001 -0.00034 -0.00005 -0.00039 3.13451 D36 -0.00381 -0.00001 -0.00043 0.00006 -0.00038 -0.00419 D37 -0.22852 0.00012 0.00545 0.00252 0.00794 -0.22058 D38 1.74326 0.00015 0.00455 0.00298 0.00751 1.75077 D39 1.92952 0.00010 0.00543 0.00261 0.00802 1.93754 D40 -2.38188 0.00013 0.00453 0.00307 0.00759 -2.37429 D41 -2.38186 0.00024 0.00720 0.00297 0.01016 -2.37170 D42 -0.41007 0.00027 0.00630 0.00343 0.00973 -0.40035 D43 -1.12078 -0.00008 -0.00338 0.00047 -0.00284 -1.12362 D44 1.03570 0.00004 -0.00009 -0.00003 -0.00010 1.03560 D45 3.05709 -0.00014 -0.00359 -0.00015 -0.00370 3.05339 D46 0.88387 0.00008 -0.00190 -0.00128 -0.00322 0.88065 D47 -1.03720 0.00005 -0.00258 -0.00164 -0.00425 -1.04145 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.015950 0.001800 NO RMS Displacement 0.004309 0.001200 NO Predicted change in Energy=-4.361598D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.413212 -0.723692 -0.130860 2 6 0 -2.021379 -0.761699 -0.078061 3 6 0 -1.269021 0.427269 0.009461 4 6 0 -1.943892 1.659451 0.029809 5 6 0 -3.347297 1.688734 -0.025370 6 6 0 -4.081354 0.506264 -0.101089 7 1 0 0.579152 -0.395546 -0.694316 8 1 0 -3.981535 -1.650569 -0.193522 9 1 0 -1.509744 -1.722681 -0.097827 10 6 0 0.212298 0.294504 0.092229 11 6 0 -1.205603 2.966154 0.108763 12 1 0 -3.868254 2.645909 -0.008955 13 1 0 -5.168470 0.538595 -0.139631 14 1 0 -0.993833 3.255482 1.159488 15 8 0 0.021961 2.907569 -0.622378 16 8 0 1.544943 2.198373 1.309761 17 16 0 1.189824 1.833134 -0.065927 18 1 0 -1.746358 3.795085 -0.392722 19 1 0 0.482591 -0.181928 1.061514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393353 0.000000 3 C 2.437613 1.409733 0.000000 4 C 2.804298 2.424790 1.405040 0.000000 5 C 2.415631 2.786656 2.431407 1.404794 0.000000 6 C 1.400033 2.419040 2.815613 2.432224 1.393846 7 H 4.045261 2.697518 2.141978 3.333635 4.495410 8 H 1.089045 2.155374 3.422915 3.893341 3.403157 9 H 2.149944 1.088875 2.166043 3.412271 3.875513 10 C 3.772376 2.476666 1.489558 2.552672 3.824713 11 C 4.306497 3.820638 2.541617 1.502922 2.497327 12 H 3.402372 3.876533 3.417413 2.162815 1.089885 13 H 2.162030 3.405691 3.903886 3.418030 2.156976 14 H 4.832413 4.327253 3.065465 2.173959 3.065515 15 O 5.022755 4.234979 2.866661 2.418207 3.632338 16 O 5.932720 4.838050 3.570152 3.755088 5.096697 17 S 5.265883 4.128575 2.833383 3.139986 4.539600 18 H 4.823518 4.575907 3.425170 2.185975 2.671080 19 H 4.110054 2.811517 2.132154 3.216040 4.398720 6 7 8 9 10 6 C 0.000000 7 H 4.783879 0.000000 8 H 2.161120 4.756653 0.000000 9 H 3.403143 2.545697 2.474694 0.000000 10 C 4.303215 1.108784 4.631760 2.659057 0.000000 11 C 3.790123 3.889899 5.395489 4.703228 3.024638 12 H 2.152203 5.431352 4.301932 4.965384 4.710653 13 H 1.088279 5.849398 2.490815 4.301324 5.391290 14 H 4.322040 4.386442 5.901384 5.160340 3.370636 15 O 4.782802 3.350553 6.081819 4.905149 2.715696 16 O 6.042264 3.417235 6.900448 5.165955 2.623556 17 S 5.435728 2.394746 6.236620 4.464584 1.829742 18 H 4.043958 4.802119 5.889894 5.530704 4.040493 19 H 4.759710 1.771410 4.864200 2.772614 1.113355 11 12 13 14 15 11 C 0.000000 12 H 2.684422 0.000000 13 H 4.653928 2.479599 0.000000 14 H 1.110216 3.162141 5.147502 0.000000 15 O 1.430005 3.946964 5.725876 2.080367 0.000000 16 O 3.097966 5.589455 7.065799 2.754169 2.560390 17 S 2.655621 5.123280 6.489158 2.879770 1.681651 18 H 1.109518 2.443425 4.730711 1.807435 1.991828 19 H 3.697046 5.298341 5.822060 3.742354 3.548614 16 17 18 19 16 O 0.000000 17 S 1.466979 0.000000 18 H 4.034923 3.546437 0.000000 19 H 2.618406 2.414908 4.785358 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 -3.029729 -0.867268 0.003506 2 6 0 -1.769455 -1.456846 -0.070917 3 6 0 -0.600359 -0.670072 -0.031583 4 6 0 -0.722887 0.725839 0.071164 5 6 0 -1.997399 1.312135 0.144118 6 6 0 -3.146279 0.523445 0.114986 7 1 0 0.705376 -2.120574 -0.914290 8 1 0 -3.924075 -1.488112 -0.023266 9 1 0 -1.687621 -2.539488 -0.153596 10 6 0 0.706081 -1.383547 -0.085922 11 6 0 0.479753 1.626545 0.105272 12 1 0 -2.089527 2.395160 0.224240 13 1 0 -4.129376 0.986229 0.175848 14 1 0 0.869063 1.753082 1.137263 15 8 0 1.521880 1.124029 -0.735182 16 8 0 2.777249 -0.230467 1.038229 17 16 0 2.201839 -0.352824 -0.305631 18 1 0 0.278742 2.626820 -0.330702 19 1 0 0.836617 -1.977816 0.846474 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3327792 0.6986533 0.5778023 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 341.6517440670 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000091 -0.000196 -0.000172 Ang= 0.03 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) = -0.780041798224E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9977 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 0.000057909 -0.000042293 0.000016978 2 6 -0.000020031 -0.000087904 -0.000051321 3 6 -0.000179788 0.000237807 -0.000152264 4 6 0.000110966 -0.000259438 0.000067697 5 6 -0.000079505 0.000006789 0.000009426 6 6 -0.000003161 0.000078608 -0.000015312 7 1 0.000063279 -0.000108025 0.000099199 8 1 -0.000001796 0.000027026 -0.000010197 9 1 -0.000014933 0.000021058 -0.000018544 10 6 0.000189420 -0.000154494 0.000020326 11 6 -0.000050096 0.000115598 -0.000032499 12 1 0.000021968 -0.000019563 0.000003830 13 1 0.000023545 -0.000017952 0.000009126 14 1 -0.000006850 0.000030086 0.000064934 15 8 0.000142742 -0.000414785 0.000247136 16 8 0.000154547 -0.000111370 0.000078464 17 16 -0.000277512 0.000459334 -0.000383195 18 1 0.000003561 0.000106877 -0.000031378 19 1 -0.000134265 0.000132640 0.000077595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459334 RMS 0.000140278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319062 RMS 0.000064906 Search for a local minimum. Step number 19 out of a maximum of 111 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 13 14 15 16 17 18 19 DE= -1.49D-05 DEPred=-4.36D-06 R= 3.43D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-02 DXNew= 3.3110D+00 9.9526D-02 Trust test= 3.43D+00 RLast= 3.32D-02 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00458 0.00928 0.01767 0.01875 0.01936 Eigenvalues --- 0.02029 0.02071 0.02124 0.02154 0.02205 Eigenvalues --- 0.02297 0.05154 0.06229 0.07037 0.07944 Eigenvalues --- 0.09517 0.11416 0.12181 0.12486 0.13092 Eigenvalues --- 0.15535 0.15834 0.16000 0.16001 0.16046 Eigenvalues --- 0.20762 0.21999 0.22113 0.23092 0.24289 Eigenvalues --- 0.24725 0.30813 0.33656 0.33685 0.33691 Eigenvalues --- 0.33813 0.36017 0.37243 0.37625 0.38213 Eigenvalues --- 0.39648 0.40000 0.40599 0.42571 0.44171 Eigenvalues --- 0.46092 0.48457 0.52453 0.55680 0.58090 Eigenvalues --- 0.92491 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.26294846D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51900 -0.50530 -0.22065 0.27189 -0.06494 Iteration 1 RMS(Cart)= 0.00326451 RMS(Int)= 0.00000756 Iteration 2 RMS(Cart)= 0.00000794 RMS(Int)= 0.00000330 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63305 -0.00004 -0.00021 -0.00013 -0.00034 2.63272 R2 2.64568 0.00002 0.00038 -0.00002 0.00036 2.64604 R3 2.05800 -0.00002 -0.00007 -0.00001 -0.00007 2.05792 R4 2.66401 0.00005 0.00018 0.00010 0.00028 2.66429 R5 2.05767 -0.00003 0.00000 -0.00004 -0.00004 2.05764 R6 2.65514 -0.00014 -0.00016 -0.00024 -0.00039 2.65475 R7 2.81486 0.00013 0.00046 0.00014 0.00059 2.81545 R8 2.65468 0.00003 0.00018 0.00000 0.00018 2.65486 R9 2.84011 0.00007 -0.00006 0.00005 -0.00001 2.84010 R10 2.63399 -0.00005 -0.00021 -0.00015 -0.00037 2.63362 R11 2.05958 -0.00003 0.00006 -0.00008 -0.00002 2.05956 R12 2.05655 -0.00002 -0.00004 -0.00002 -0.00006 2.05649 R13 2.09530 0.00002 0.00021 -0.00006 0.00015 2.09545 R14 3.45771 0.00008 -0.00280 0.00002 -0.00279 3.45492 R15 2.10394 -0.00002 0.00066 -0.00005 0.00061 2.10454 R16 2.09800 0.00007 0.00003 0.00011 0.00014 2.09815 R17 2.70232 0.00000 -0.00122 0.00001 -0.00122 2.70110 R18 2.09668 0.00009 0.00081 -0.00005 0.00077 2.09745 R19 3.17786 -0.00032 0.00100 0.00034 0.00135 3.17921 R20 2.77219 0.00008 0.00031 -0.00018 0.00013 2.77232 A1 2.09424 0.00000 0.00003 0.00002 0.00006 2.09430 A2 2.09468 0.00002 0.00038 0.00001 0.00039 2.09507 A3 2.09425 -0.00002 -0.00041 -0.00004 -0.00045 2.09381 A4 2.10884 -0.00002 -0.00018 -0.00005 -0.00023 2.10860 A5 2.08604 0.00001 0.00034 -0.00001 0.00033 2.08637 A6 2.08829 0.00002 -0.00016 0.00006 -0.00009 2.08819 A7 2.07624 0.00001 0.00020 -0.00001 0.00019 2.07643 A8 2.04768 -0.00005 0.00010 -0.00004 0.00007 2.04775 A9 2.15919 0.00003 -0.00031 0.00005 -0.00027 2.15892 A10 2.09158 0.00002 -0.00006 0.00007 0.00002 2.09159 A11 2.12620 0.00001 -0.00056 -0.00002 -0.00058 2.12562 A12 2.06541 -0.00004 0.00061 -0.00005 0.00056 2.06597 A13 2.10664 -0.00002 -0.00006 -0.00006 -0.00011 2.10653 A14 2.08890 0.00000 -0.00023 -0.00004 -0.00027 2.08864 A15 2.08764 0.00002 0.00028 0.00010 0.00038 2.08802 A16 2.08877 0.00000 0.00005 0.00003 0.00008 2.08884 A17 2.09679 -0.00002 -0.00040 -0.00005 -0.00045 2.09633 A18 2.09763 0.00002 0.00035 0.00002 0.00038 2.09801 A19 1.92313 0.00000 -0.00041 0.00018 -0.00023 1.92290 A20 2.03928 -0.00006 0.00079 -0.00024 0.00054 2.03983 A21 1.90493 -0.00001 -0.00173 -0.00017 -0.00190 1.90302 A22 1.86007 0.00003 0.00000 0.00024 0.00024 1.86031 A23 1.84517 0.00001 0.00072 -0.00005 0.00067 1.84583 A24 1.88115 0.00005 0.00071 0.00005 0.00077 1.88192 A25 1.94981 0.00004 0.00055 0.00001 0.00056 1.95036 A26 1.93822 -0.00012 -0.00006 -0.00032 -0.00038 1.93784 A27 1.96753 0.00007 0.00019 0.00005 0.00024 1.96777 A28 1.90797 0.00002 0.00082 0.00029 0.00110 1.90907 A29 1.90290 -0.00004 -0.00234 0.00029 -0.00204 1.90085 A30 1.79045 0.00003 0.00085 -0.00034 0.00051 1.79097 A31 2.04110 0.00020 0.00086 0.00015 0.00100 2.04210 A32 1.76690 -0.00004 -0.00014 0.00016 0.00001 1.76691 A33 1.83137 -0.00004 0.00034 -0.00014 0.00020 1.83157 A34 1.89584 0.00006 -0.00029 0.00044 0.00015 1.89599 D1 0.00327 0.00000 0.00005 -0.00012 -0.00007 0.00320 D2 3.13748 0.00002 0.00005 0.00014 0.00019 3.13768 D3 -3.13646 -0.00001 0.00016 -0.00034 -0.00019 -3.13664 D4 -0.00224 0.00001 0.00015 -0.00008 0.00007 -0.00217 D5 0.00563 0.00000 0.00024 0.00021 0.00045 0.00608 D6 -3.13886 0.00000 0.00029 0.00013 0.00042 -3.13844 D7 -3.13783 0.00001 0.00014 0.00043 0.00057 -3.13726 D8 0.00087 0.00001 0.00019 0.00035 0.00054 0.00141 D9 -0.01075 0.00001 -0.00042 -0.00021 -0.00064 -0.01138 D10 3.11815 0.00002 -0.00107 -0.00083 -0.00190 3.11626 D11 3.13823 -0.00001 -0.00042 -0.00048 -0.00090 3.13734 D12 -0.01605 0.00000 -0.00107 -0.00109 -0.00216 -0.01821 D13 0.00937 -0.00001 0.00050 0.00046 0.00095 0.01032 D14 -3.13147 -0.00001 0.00080 0.00121 0.00200 -3.12947 D15 -3.11867 -0.00002 0.00119 0.00111 0.00229 -3.11638 D16 0.02367 -0.00002 0.00149 0.00187 0.00334 0.02702 D17 0.84933 -0.00007 -0.00323 -0.00298 -0.00621 0.84312 D18 2.97483 -0.00008 -0.00297 -0.00268 -0.00566 2.96916 D19 -1.16951 -0.00007 -0.00286 -0.00293 -0.00580 -1.17531 D20 -2.30561 -0.00006 -0.00390 -0.00363 -0.00753 -2.31314 D21 -0.18011 -0.00007 -0.00365 -0.00333 -0.00699 -0.18710 D22 1.95873 -0.00006 -0.00354 -0.00357 -0.00712 1.95161 D23 -0.00063 0.00001 -0.00021 -0.00037 -0.00058 -0.00121 D24 3.14109 0.00000 -0.00014 -0.00012 -0.00025 3.14084 D25 3.14024 0.00000 -0.00050 -0.00110 -0.00159 3.13864 D26 -0.00123 0.00000 -0.00043 -0.00085 -0.00127 -0.00250 D27 -1.51444 -0.00002 -0.00115 -0.00011 -0.00126 -1.51570 D28 0.62069 -0.00005 0.00024 0.00005 0.00028 0.62098 D29 2.61877 -0.00005 0.00137 -0.00054 0.00083 2.61960 D30 1.62790 -0.00001 -0.00086 0.00063 -0.00023 1.62767 D31 -2.52016 -0.00005 0.00053 0.00080 0.00132 -2.51884 D32 -0.52208 -0.00004 0.00166 0.00020 0.00186 -0.52022 D33 -0.00695 0.00000 -0.00016 0.00003 -0.00013 -0.00708 D34 3.13753 -0.00001 -0.00021 0.00012 -0.00010 3.13744 D35 3.13451 0.00001 -0.00024 -0.00022 -0.00045 3.13406 D36 -0.00419 0.00000 -0.00028 -0.00014 -0.00042 -0.00461 D37 -0.22058 0.00011 0.00387 0.00267 0.00654 -0.21404 D38 1.75077 0.00015 0.00362 0.00316 0.00678 1.75755 D39 1.93754 0.00009 0.00388 0.00294 0.00682 1.94436 D40 -2.37429 0.00013 0.00363 0.00343 0.00705 -2.36724 D41 -2.37170 0.00013 0.00503 0.00303 0.00806 -2.36364 D42 -0.40035 0.00017 0.00478 0.00351 0.00829 -0.39205 D43 -1.12362 -0.00003 0.00019 -0.00023 -0.00003 -1.12365 D44 1.03560 -0.00005 0.00141 -0.00022 0.00119 1.03678 D45 3.05339 -0.00007 -0.00050 0.00007 -0.00043 3.05296 D46 0.88065 0.00001 -0.00212 -0.00100 -0.00312 0.87753 D47 -1.04145 0.00005 -0.00234 -0.00106 -0.00340 -1.04485 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.012627 0.001800 NO RMS Displacement 0.003265 0.001200 NO Predicted change in Energy=-3.460506D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.413005 -0.723850 -0.132992 2 6 0 -2.021350 -0.761681 -0.080077 3 6 0 -1.269422 0.427586 0.009411 4 6 0 -1.944439 1.659433 0.030814 5 6 0 -3.347954 1.688500 -0.024117 6 6 0 -4.081540 0.506062 -0.101303 7 1 0 0.579697 -0.399262 -0.687634 8 1 0 -3.981485 -1.650470 -0.197356 9 1 0 -1.509219 -1.722340 -0.101505 10 6 0 0.212111 0.295288 0.094708 11 6 0 -1.205596 2.965845 0.109323 12 1 0 -3.868836 2.645684 -0.006624 13 1 0 -5.168653 0.537680 -0.139568 14 1 0 -0.993399 3.255968 1.159822 15 8 0 0.020301 2.906663 -0.623309 16 8 0 1.551533 2.198467 1.303724 17 16 0 1.189819 1.831377 -0.069828 18 1 0 -1.747003 3.795767 -0.390717 19 1 0 0.479257 -0.176309 1.067593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393174 0.000000 3 C 2.437423 1.409879 0.000000 4 C 2.804204 2.424872 1.404832 0.000000 5 C 2.415683 2.786826 2.431321 1.404890 0.000000 6 C 1.400224 2.419091 2.815390 2.432061 1.393653 7 H 4.044089 2.695537 2.142147 3.335514 4.497271 8 H 1.089007 2.155419 3.422916 3.893209 3.402954 9 H 2.149970 1.088854 2.166099 3.412230 3.875663 10 C 3.772526 2.477111 1.489872 2.552584 3.824817 11 C 4.306416 3.820442 2.541026 1.502919 2.497821 12 H 3.402575 3.876691 3.417187 2.162729 1.089874 13 H 2.161898 3.405495 3.903629 3.418028 2.157003 14 H 4.833716 4.328456 3.065841 2.174410 3.066365 15 O 5.020820 4.233224 2.865230 2.417367 3.631541 16 O 5.937232 4.841784 3.573382 3.759346 5.101784 17 S 5.264899 4.127428 2.832804 3.140584 4.540252 18 H 4.823787 4.576253 3.425321 2.186456 2.671705 19 H 4.109855 2.812977 2.131271 3.212345 4.395098 6 7 8 9 10 6 C 0.000000 7 H 4.784404 0.000000 8 H 2.160987 4.755027 0.000000 9 H 3.403322 2.541192 2.475167 0.000000 10 C 4.303287 1.108863 4.632226 2.659379 0.000000 11 C 3.790244 3.891832 5.395366 4.702734 3.023571 12 H 2.152253 5.433683 4.301861 4.965523 4.710494 13 H 1.088246 5.849938 2.490122 4.301232 5.391313 14 H 4.323081 4.387304 5.902857 5.161450 3.369474 15 O 4.781263 3.353536 6.079736 4.902997 2.715073 16 O 6.047301 3.414406 6.905204 5.168714 2.622568 17 S 5.435501 2.393675 6.235536 4.462591 1.828266 18 H 4.044253 4.806241 5.889974 5.530794 4.040683 19 H 4.757395 1.772179 4.865333 2.776876 1.113677 11 12 13 14 15 11 C 0.000000 12 H 2.684919 0.000000 13 H 4.654434 2.480097 0.000000 14 H 1.110292 3.162464 5.148810 0.000000 15 O 1.429362 3.946364 5.724625 2.080663 0.000000 16 O 3.101165 5.594409 7.071224 2.759656 2.561185 17 S 2.656525 5.124166 6.489121 2.882351 1.682366 18 H 1.109924 2.443847 4.731373 1.806508 1.991976 19 H 3.691902 5.293722 5.819442 3.736007 3.546055 16 17 18 19 16 O 0.000000 17 S 1.467050 0.000000 18 H 4.037677 3.547777 0.000000 19 H 2.616313 2.414421 4.781243 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 -3.029388 -0.868457 0.001762 2 6 0 -1.768883 -1.457247 -0.071650 3 6 0 -0.600306 -0.669546 -0.030267 4 6 0 -0.723733 0.726061 0.072683 5 6 0 -1.998726 1.311621 0.145010 6 6 0 -3.146884 0.522279 0.114338 7 1 0 0.706268 -2.124347 -0.905031 8 1 0 -3.923594 -1.489359 -0.026711 9 1 0 -1.686038 -2.539712 -0.155365 10 6 0 0.707073 -1.382212 -0.081130 11 6 0 0.478816 1.626900 0.106290 12 1 0 -2.091253 2.394570 0.225537 13 1 0 -4.130489 0.983959 0.174778 14 1 0 0.868314 1.754788 1.138125 15 8 0 1.519668 1.124591 -0.734774 16 8 0 2.782477 -0.230373 1.034140 17 16 0 2.201098 -0.352972 -0.307204 18 1 0 0.277420 2.627920 -0.328830 19 1 0 0.836824 -1.970389 0.855614 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3341287 0.6984379 0.5775835 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 341.6429056648 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 -0.000143 -0.000174 Ang= 0.03 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) = -0.780101813985E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9977 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 -0.000044066 0.000023005 0.000003776 2 6 0.000081732 -0.000021656 -0.000062823 3 6 -0.000036862 0.000118961 -0.000146496 4 6 0.000081281 -0.000188364 0.000058247 5 6 -0.000010413 0.000096672 -0.000013128 6 6 -0.000013696 -0.000052924 -0.000006597 7 1 0.000083359 -0.000127863 0.000151816 8 1 0.000012503 -0.000007605 -0.000004239 9 1 -0.000025937 0.000010275 -0.000002431 10 6 -0.000276775 -0.000590083 0.000150433 11 6 -0.000390437 0.000322298 0.000156717 12 1 0.000001127 -0.000023459 0.000008354 13 1 0.000003255 0.000012078 0.000005525 14 1 0.000064229 -0.000075868 0.000029409 15 8 0.000562692 -0.000472864 0.000176183 16 8 0.000111972 -0.000121616 0.000015547 17 16 -0.000222105 0.001038980 -0.000454155 18 1 0.000078034 -0.000063205 -0.000041623 19 1 -0.000059891 0.000123238 -0.000024513 ------------------------------------------------------------------- Cartesian Forces: Max 0.001038980 RMS 0.000224038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000586476 RMS 0.000097823 Search for a local minimum. Step number 20 out of a maximum of 111 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 13 14 15 16 17 18 19 20 DE= -6.00D-06 DEPred=-3.46D-06 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 3.3110D+00 7.7875D-02 Trust test= 1.73D+00 RLast= 2.60D-02 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00370 0.00520 0.01675 0.01859 0.01933 Eigenvalues --- 0.02026 0.02063 0.02127 0.02154 0.02203 Eigenvalues --- 0.02296 0.05136 0.06562 0.07040 0.08228 Eigenvalues --- 0.09109 0.11441 0.12212 0.12431 0.13194 Eigenvalues --- 0.14753 0.15985 0.15995 0.16000 0.16029 Eigenvalues --- 0.18472 0.21886 0.22003 0.22763 0.24391 Eigenvalues --- 0.24751 0.31022 0.33656 0.33685 0.33690 Eigenvalues --- 0.33813 0.36298 0.37058 0.37335 0.38231 Eigenvalues --- 0.38975 0.39970 0.40613 0.41878 0.44196 Eigenvalues --- 0.46620 0.48459 0.52727 0.57534 0.71937 Eigenvalues --- 0.92949 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.79545255D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.32750 -1.39360 -0.05117 0.17128 -0.05401 Iteration 1 RMS(Cart)= 0.00611930 RMS(Int)= 0.00002372 Iteration 2 RMS(Cart)= 0.00002754 RMS(Int)= 0.00000576 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63272 0.00003 -0.00032 -0.00004 -0.00036 2.63236 R2 2.64604 -0.00001 0.00041 0.00018 0.00060 2.64664 R3 2.05792 0.00000 -0.00009 0.00004 -0.00006 2.05787 R4 2.66429 0.00000 0.00037 0.00003 0.00040 2.66468 R5 2.05764 -0.00002 -0.00009 0.00000 -0.00009 2.05755 R6 2.65475 -0.00004 -0.00052 -0.00005 -0.00058 2.65417 R7 2.81545 0.00000 0.00080 -0.00007 0.00073 2.81618 R8 2.65486 0.00002 0.00025 0.00015 0.00040 2.65525 R9 2.84010 0.00007 0.00004 0.00006 0.00011 2.84021 R10 2.63362 0.00003 -0.00036 -0.00003 -0.00039 2.63323 R11 2.05956 -0.00002 -0.00007 0.00001 -0.00006 2.05950 R12 2.05649 0.00000 -0.00009 0.00004 -0.00005 2.05644 R13 2.09545 0.00000 0.00020 -0.00013 0.00008 2.09552 R14 3.45492 0.00059 -0.00296 0.00027 -0.00269 3.45224 R15 2.10454 -0.00009 0.00051 0.00009 0.00060 2.10515 R16 2.09815 0.00002 0.00025 -0.00012 0.00012 2.09827 R17 2.70110 0.00023 -0.00120 0.00013 -0.00107 2.70003 R18 2.09745 -0.00007 0.00081 -0.00006 0.00076 2.09821 R19 3.17921 -0.00058 0.00100 0.00016 0.00117 3.18038 R20 2.77232 0.00001 0.00022 -0.00009 0.00014 2.77246 A1 2.09430 0.00000 0.00009 0.00003 0.00012 2.09442 A2 2.09507 -0.00002 0.00038 0.00002 0.00040 2.09547 A3 2.09381 0.00001 -0.00047 -0.00005 -0.00052 2.09329 A4 2.10860 -0.00001 -0.00029 -0.00004 -0.00034 2.10826 A5 2.08637 -0.00002 0.00028 0.00011 0.00039 2.08676 A6 2.08819 0.00002 0.00001 -0.00007 -0.00006 2.08814 A7 2.07643 0.00001 0.00020 0.00003 0.00023 2.07666 A8 2.04775 -0.00003 -0.00005 0.00011 0.00007 2.04782 A9 2.15892 0.00002 -0.00016 -0.00015 -0.00033 2.15859 A10 2.09159 0.00002 0.00009 0.00005 0.00014 2.09174 A11 2.12562 0.00005 -0.00058 -0.00026 -0.00085 2.12477 A12 2.06597 -0.00007 0.00048 0.00021 0.00070 2.06667 A13 2.10653 -0.00001 -0.00018 -0.00008 -0.00026 2.10627 A14 2.08864 0.00002 -0.00022 -0.00004 -0.00026 2.08838 A15 2.08802 0.00000 0.00040 0.00012 0.00052 2.08854 A16 2.08884 -0.00001 0.00008 0.00000 0.00009 2.08893 A17 2.09633 0.00002 -0.00047 -0.00005 -0.00052 2.09582 A18 2.09801 -0.00001 0.00039 0.00004 0.00043 2.09844 A19 1.92290 0.00005 -0.00031 0.00037 0.00007 1.92297 A20 2.03983 -0.00014 0.00032 -0.00012 0.00017 2.03999 A21 1.90302 0.00006 -0.00193 -0.00030 -0.00222 1.90080 A22 1.86031 0.00004 0.00062 0.00002 0.00064 1.86095 A23 1.84583 -0.00005 0.00061 -0.00007 0.00054 1.84637 A24 1.88192 0.00004 0.00081 0.00011 0.00093 1.88284 A25 1.95036 0.00000 0.00061 0.00021 0.00082 1.95118 A26 1.93784 -0.00006 -0.00093 -0.00046 -0.00140 1.93645 A27 1.96777 0.00003 0.00067 -0.00018 0.00049 1.96826 A28 1.90907 -0.00002 0.00123 0.00014 0.00137 1.91044 A29 1.90085 0.00006 -0.00190 0.00025 -0.00165 1.89921 A30 1.79097 -0.00001 0.00030 0.00004 0.00034 1.79131 A31 2.04210 0.00012 0.00140 0.00000 0.00139 2.04349 A32 1.76691 0.00003 -0.00008 0.00014 0.00004 1.76695 A33 1.83157 -0.00009 0.00004 -0.00023 -0.00020 1.83137 A34 1.89599 0.00005 0.00026 0.00030 0.00057 1.89656 D1 0.00320 0.00000 -0.00009 -0.00006 -0.00014 0.00306 D2 3.13768 0.00001 0.00020 -0.00048 -0.00028 3.13740 D3 -3.13664 -0.00001 -0.00024 0.00026 0.00002 -3.13662 D4 -0.00217 0.00000 0.00005 -0.00016 -0.00011 -0.00228 D5 0.00608 0.00000 0.00058 0.00049 0.00107 0.00715 D6 -3.13844 0.00000 0.00053 0.00048 0.00100 -3.13744 D7 -3.13726 0.00000 0.00073 0.00018 0.00091 -3.13635 D8 0.00141 0.00001 0.00068 0.00016 0.00084 0.00224 D9 -0.01138 0.00001 -0.00082 -0.00057 -0.00139 -0.01277 D10 3.11626 0.00001 -0.00229 -0.00144 -0.00373 3.11253 D11 3.13734 0.00000 -0.00111 -0.00014 -0.00126 3.13608 D12 -0.01821 0.00000 -0.00258 -0.00102 -0.00360 -0.02181 D13 0.01032 -0.00001 0.00124 0.00076 0.00199 0.01231 D14 -3.12947 -0.00002 0.00257 0.00131 0.00387 -3.12560 D15 -3.11638 -0.00001 0.00280 0.00169 0.00449 -3.11188 D16 0.02702 -0.00002 0.00413 0.00225 0.00637 0.03339 D17 0.84312 -0.00008 -0.00763 -0.00439 -0.01202 0.83110 D18 2.96916 -0.00008 -0.00682 -0.00415 -0.01097 2.95819 D19 -1.17531 -0.00008 -0.00709 -0.00434 -0.01143 -1.18674 D20 -2.31314 -0.00008 -0.00917 -0.00531 -0.01448 -2.32762 D21 -0.18710 -0.00008 -0.00836 -0.00507 -0.01343 -0.20053 D22 1.95161 -0.00008 -0.00863 -0.00526 -0.01389 1.93772 D23 -0.00121 0.00001 -0.00076 -0.00033 -0.00109 -0.00230 D24 3.14084 0.00000 -0.00036 -0.00060 -0.00096 3.13988 D25 3.13864 0.00002 -0.00205 -0.00087 -0.00291 3.13573 D26 -0.00250 0.00000 -0.00164 -0.00113 -0.00278 -0.00527 D27 -1.51570 0.00004 -0.00118 0.00099 -0.00019 -1.51589 D28 0.62098 -0.00002 0.00017 0.00099 0.00115 0.62213 D29 2.61960 -0.00006 0.00036 0.00064 0.00100 2.62059 D30 1.62767 0.00004 0.00013 0.00154 0.00167 1.62934 D31 -2.51884 -0.00003 0.00148 0.00154 0.00301 -2.51583 D32 -0.52022 -0.00006 0.00167 0.00118 0.00285 -0.51737 D33 -0.00708 0.00000 -0.00015 -0.00030 -0.00045 -0.00754 D34 3.13744 -0.00001 -0.00010 -0.00028 -0.00038 3.13705 D35 3.13406 0.00001 -0.00056 -0.00003 -0.00059 3.13347 D36 -0.00461 0.00001 -0.00050 -0.00002 -0.00052 -0.00513 D37 -0.21404 0.00009 0.00754 0.00427 0.01181 -0.20223 D38 1.75755 0.00013 0.00781 0.00457 0.01237 1.76992 D39 1.94436 0.00009 0.00785 0.00469 0.01254 1.95689 D40 -2.36724 0.00013 0.00812 0.00499 0.01310 -2.35414 D41 -2.36364 0.00007 0.00922 0.00467 0.01389 -2.34976 D42 -0.39205 0.00012 0.00949 0.00496 0.01445 -0.37760 D43 -1.12365 -0.00002 -0.00047 -0.00101 -0.00148 -1.12513 D44 1.03678 -0.00007 0.00053 -0.00096 -0.00043 1.03635 D45 3.05296 -0.00002 -0.00098 -0.00060 -0.00157 3.05139 D46 0.87753 -0.00004 -0.00303 -0.00154 -0.00458 0.87295 D47 -1.04485 0.00003 -0.00312 -0.00144 -0.00457 -1.04942 Item Value Threshold Converged? Maximum Force 0.000586 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.025200 0.001800 NO RMS Displacement 0.006121 0.001200 NO Predicted change in Energy=-4.684869D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.412800 -0.724039 -0.137362 2 6 0 -2.021340 -0.761615 -0.084167 3 6 0 -1.270088 0.428018 0.009338 4 6 0 -1.945384 1.659328 0.032750 5 6 0 -3.349129 1.688191 -0.021751 6 6 0 -4.082020 0.505754 -0.101783 7 1 0 0.580957 -0.406767 -0.674299 8 1 0 -3.981338 -1.650367 -0.204824 9 1 0 -1.508565 -1.721810 -0.108351 10 6 0 0.211586 0.296271 0.099633 11 6 0 -1.205747 2.965394 0.110614 12 1 0 -3.869977 2.645307 -0.001767 13 1 0 -5.169158 0.536431 -0.139358 14 1 0 -0.991100 3.255642 1.160649 15 8 0 0.017068 2.904712 -0.625926 16 8 0 1.562443 2.199750 1.292441 17 16 0 1.189496 1.829166 -0.077239 18 1 0 -1.748008 3.796734 -0.387028 19 1 0 0.473920 -0.165692 1.078794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392983 0.000000 3 C 2.437205 1.410088 0.000000 4 C 2.804048 2.424954 1.404527 0.000000 5 C 2.415839 2.787197 2.431340 1.405099 0.000000 6 C 1.400540 2.419284 2.815199 2.431881 1.393446 7 H 4.042160 2.691863 2.142567 3.339321 4.501138 8 H 1.088977 2.155465 3.422926 3.893023 3.402819 9 H 2.150000 1.088806 2.166214 3.412157 3.875988 10 C 3.772714 2.477673 1.490258 2.552433 3.825031 11 C 4.306332 3.820174 2.540212 1.502976 2.498570 12 H 3.402924 3.877031 3.417004 2.162731 1.089841 13 H 2.161847 3.405396 3.903409 3.418075 2.157056 14 H 4.836044 4.330048 3.065748 2.175094 3.068431 15 O 5.017024 4.229724 2.862577 2.415793 3.629908 16 O 5.945244 4.848529 3.578914 3.766129 5.110023 17 S 5.263420 4.125732 2.832007 3.141403 4.541152 18 H 4.824029 4.576569 3.425458 2.187162 2.672633 19 H 4.110642 2.816723 2.130210 3.205922 4.389053 6 7 8 9 10 6 C 0.000000 7 H 4.785794 0.000000 8 H 2.160929 4.751998 0.000000 9 H 3.403639 2.532931 2.475685 0.000000 10 C 4.303429 1.108904 4.632786 2.659855 0.000000 11 C 3.790499 3.896136 5.395244 4.702078 3.022114 12 H 2.152360 5.438591 4.301912 4.965818 4.710352 13 H 1.088220 5.851461 2.489435 4.301227 5.391400 14 H 4.325437 4.387669 5.905503 5.162670 3.366020 15 O 4.778310 3.359495 6.075634 4.898995 2.714450 16 O 6.055860 3.409592 6.913662 5.174162 2.621229 17 S 5.435154 2.392948 6.233855 4.459813 1.826844 18 H 4.044690 4.814149 5.889980 5.530762 4.041051 19 H 4.754071 1.772825 4.868394 2.785869 1.113995 11 12 13 14 15 11 C 0.000000 12 H 2.685742 0.000000 13 H 4.655209 2.480758 0.000000 14 H 1.110356 3.164120 5.151727 0.000000 15 O 1.428794 3.945376 5.722102 2.081204 0.000000 16 O 3.105769 5.602204 7.080334 2.766380 2.562282 17 S 2.657723 5.125432 6.489029 2.884822 1.682986 18 H 1.110325 2.444782 4.732355 1.805822 1.992052 19 H 3.682710 5.285714 5.815600 3.722702 3.541492 16 17 18 19 16 O 0.000000 17 S 1.467122 0.000000 18 H 4.041047 3.549116 0.000000 19 H 2.612631 2.414109 4.773512 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 -3.029013 -0.870050 -0.001750 2 6 0 -1.768125 -1.457806 -0.073182 3 6 0 -0.600262 -0.668898 -0.027686 4 6 0 -0.724997 0.726261 0.075603 5 6 0 -2.000686 1.310955 0.146687 6 6 0 -3.147885 0.520703 0.113091 7 1 0 0.707564 -2.132551 -0.886700 8 1 0 -3.922963 -1.491120 -0.033314 9 1 0 -1.683942 -2.540003 -0.158401 10 6 0 0.708344 -1.380572 -0.071719 11 6 0 0.477479 1.627321 0.108437 12 1 0 -2.093791 2.393734 0.228391 13 1 0 -4.132184 0.980922 0.172891 14 1 0 0.868319 1.755798 1.139761 15 8 0 1.515624 1.124778 -0.734864 16 8 0 2.791456 -0.229558 1.026760 17 16 0 2.199865 -0.353005 -0.310113 18 1 0 0.275748 2.629235 -0.325491 19 1 0 0.837637 -1.957181 0.872628 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3365925 0.6980550 0.5772261 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 341.6275989882 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000180 -0.000255 -0.000263 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780189777537E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9977 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 -0.000161274 0.000146795 0.000002709 2 6 0.000143068 0.000086694 -0.000050266 3 6 0.000162994 -0.000096049 -0.000120244 4 6 -0.000060221 -0.000011278 0.000043657 5 6 0.000129271 0.000129273 -0.000031164 6 6 0.000027292 -0.000222593 -0.000004940 7 1 0.000118532 -0.000125199 0.000203980 8 1 0.000029001 -0.000034756 -0.000003523 9 1 -0.000033099 -0.000006716 0.000006618 10 6 -0.000841398 -0.001010822 0.000282022 11 6 -0.000692255 0.000432064 0.000332239 12 1 -0.000018340 -0.000026974 0.000002164 13 1 -0.000008516 0.000041444 -0.000003101 14 1 0.000128231 -0.000173328 -0.000035639 15 8 0.001017678 -0.000463024 0.000137967 16 8 0.000054819 -0.000118255 -0.000046959 17 16 -0.000155272 0.001593353 -0.000578547 18 1 0.000132779 -0.000244377 -0.000022297 19 1 0.000026708 0.000103751 -0.000114678 ------------------------------------------------------------------- Cartesian Forces: Max 0.001593353 RMS 0.000355848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001112413 RMS 0.000162525 Search for a local minimum. Step number 21 out of a maximum of 111 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 13 14 15 16 17 18 19 20 21 DE= -8.80D-06 DEPred=-4.68D-06 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 4.73D-02 DXNew= 3.3110D+00 1.4185D-01 Trust test= 1.88D+00 RLast= 4.73D-02 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 ITU= 0 Eigenvalues --- 0.00161 0.00501 0.01633 0.01858 0.01931 Eigenvalues --- 0.02024 0.02063 0.02127 0.02154 0.02201 Eigenvalues --- 0.02296 0.05145 0.06300 0.07028 0.08026 Eigenvalues --- 0.08750 0.11959 0.12087 0.12393 0.13134 Eigenvalues --- 0.14025 0.15923 0.16000 0.16004 0.16022 Eigenvalues --- 0.18125 0.21702 0.22002 0.22646 0.24349 Eigenvalues --- 0.24763 0.31413 0.33656 0.33685 0.33696 Eigenvalues --- 0.33771 0.36333 0.36867 0.37285 0.38220 Eigenvalues --- 0.38699 0.39961 0.40629 0.41630 0.44230 Eigenvalues --- 0.46745 0.48458 0.52784 0.57391 0.86965 Eigenvalues --- 0.98803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.63579690D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.27198 -0.80692 -0.63432 0.11100 0.05826 Iteration 1 RMS(Cart)= 0.01273927 RMS(Int)= 0.00010252 Iteration 2 RMS(Cart)= 0.00011952 RMS(Int)= 0.00002592 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63236 0.00007 -0.00051 -0.00003 -0.00054 2.63182 R2 2.64664 -0.00013 0.00080 0.00005 0.00087 2.64750 R3 2.05787 0.00001 -0.00011 0.00001 -0.00010 2.05777 R4 2.66468 -0.00008 0.00061 0.00005 0.00065 2.66533 R5 2.05755 -0.00001 -0.00017 -0.00001 -0.00018 2.05737 R6 2.65417 0.00008 -0.00094 -0.00001 -0.00096 2.65321 R7 2.81618 -0.00017 0.00115 -0.00006 0.00106 2.81724 R8 2.65525 -0.00007 0.00057 -0.00002 0.00054 2.65579 R9 2.84021 0.00004 0.00019 0.00006 0.00027 2.84048 R10 2.63323 0.00008 -0.00056 -0.00004 -0.00059 2.63264 R11 2.05950 -0.00001 -0.00014 -0.00002 -0.00016 2.05934 R12 2.05644 0.00001 -0.00011 0.00001 -0.00010 2.05634 R13 2.09552 -0.00002 0.00014 -0.00008 0.00005 2.09558 R14 3.45224 0.00111 -0.00358 0.00014 -0.00346 3.44877 R15 2.10515 -0.00014 0.00069 0.00017 0.00086 2.10600 R16 2.09827 -0.00005 0.00027 -0.00021 0.00006 2.09833 R17 2.70003 0.00045 -0.00136 0.00021 -0.00114 2.69889 R18 2.09821 -0.00024 0.00106 -0.00011 0.00095 2.09916 R19 3.18038 -0.00087 0.00088 0.00022 0.00113 3.18151 R20 2.77246 -0.00006 0.00028 0.00004 0.00032 2.77277 A1 2.09442 0.00000 0.00018 0.00005 0.00023 2.09465 A2 2.09547 -0.00005 0.00054 0.00002 0.00056 2.09603 A3 2.09329 0.00004 -0.00072 -0.00007 -0.00079 2.09250 A4 2.10826 0.00002 -0.00049 -0.00010 -0.00061 2.10766 A5 2.08676 -0.00004 0.00048 0.00007 0.00056 2.08732 A6 2.08814 0.00003 0.00002 0.00003 0.00005 2.08819 A7 2.07666 -0.00002 0.00031 0.00002 0.00034 2.07700 A8 2.04782 0.00003 -0.00009 0.00038 0.00036 2.04817 A9 2.15859 -0.00002 -0.00026 -0.00041 -0.00077 2.15781 A10 2.09174 -0.00001 0.00025 0.00008 0.00033 2.09207 A11 2.12477 0.00008 -0.00098 -0.00056 -0.00160 2.12317 A12 2.06667 -0.00007 0.00073 0.00049 0.00126 2.06793 A13 2.10627 0.00000 -0.00040 -0.00009 -0.00050 2.10576 A14 2.08838 0.00003 -0.00032 -0.00003 -0.00034 2.08804 A15 2.08854 -0.00003 0.00071 0.00012 0.00084 2.08938 A16 2.08893 0.00000 0.00012 0.00004 0.00016 2.08909 A17 2.09582 0.00004 -0.00071 -0.00007 -0.00078 2.09504 A18 2.09844 -0.00004 0.00059 0.00002 0.00062 2.09905 A19 1.92297 0.00011 0.00003 0.00058 0.00066 1.92363 A20 2.03999 -0.00019 0.00000 -0.00014 -0.00028 2.03971 A21 1.90080 0.00013 -0.00296 -0.00034 -0.00327 1.89754 A22 1.86095 0.00003 0.00120 0.00003 0.00127 1.86222 A23 1.84637 -0.00011 0.00069 -0.00033 0.00034 1.84671 A24 1.88284 0.00003 0.00122 0.00017 0.00144 1.88428 A25 1.95118 -0.00004 0.00113 0.00048 0.00161 1.95279 A26 1.93645 0.00005 -0.00218 -0.00099 -0.00319 1.93326 A27 1.96826 -0.00004 0.00097 -0.00004 0.00094 1.96920 A28 1.91044 -0.00006 0.00185 0.00022 0.00207 1.91251 A29 1.89921 0.00015 -0.00205 0.00031 -0.00174 1.89747 A30 1.79131 -0.00006 0.00022 0.00000 0.00024 1.79155 A31 2.04349 0.00001 0.00265 0.00001 0.00263 2.04612 A32 1.76695 0.00011 -0.00001 0.00037 0.00027 1.76721 A33 1.83137 -0.00015 -0.00049 -0.00054 -0.00103 1.83034 A34 1.89656 0.00003 0.00103 -0.00006 0.00100 1.89756 D1 0.00306 -0.00001 -0.00023 -0.00013 -0.00036 0.00269 D2 3.13740 0.00000 -0.00029 -0.00011 -0.00040 3.13700 D3 -3.13662 -0.00001 -0.00010 -0.00017 -0.00027 -3.13690 D4 -0.00228 0.00000 -0.00016 -0.00015 -0.00031 -0.00259 D5 0.00715 -0.00001 0.00153 0.00046 0.00198 0.00913 D6 -3.13744 0.00000 0.00143 0.00033 0.00176 -3.13568 D7 -3.13635 0.00000 0.00140 0.00049 0.00189 -3.13446 D8 0.00224 0.00000 0.00131 0.00036 0.00167 0.00391 D9 -0.01277 0.00002 -0.00201 -0.00050 -0.00251 -0.01528 D10 3.11253 0.00001 -0.00532 -0.00157 -0.00689 3.10564 D11 3.13608 0.00001 -0.00195 -0.00052 -0.00247 3.13361 D12 -0.02181 0.00000 -0.00526 -0.00159 -0.00685 -0.02866 D13 0.01231 -0.00002 0.00295 0.00082 0.00375 0.01607 D14 -3.12560 -0.00004 0.00577 0.00186 0.00761 -3.11799 D15 -3.11188 -0.00001 0.00648 0.00195 0.00842 -3.10347 D16 0.03339 -0.00003 0.00930 0.00299 0.01227 0.04567 D17 0.83110 -0.00008 -0.01680 -0.00847 -0.02526 0.80583 D18 2.95819 -0.00009 -0.01515 -0.00805 -0.02322 2.93497 D19 -1.18674 -0.00008 -0.01595 -0.00820 -0.02417 -1.21092 D20 -2.32762 -0.00009 -0.02028 -0.00959 -0.02986 -2.35748 D21 -0.20053 -0.00010 -0.01863 -0.00917 -0.02781 -0.22834 D22 1.93772 -0.00009 -0.01943 -0.00932 -0.02877 1.90895 D23 -0.00230 0.00001 -0.00169 -0.00050 -0.00218 -0.00448 D24 3.13988 0.00000 -0.00136 -0.00034 -0.00170 3.13818 D25 3.13573 0.00003 -0.00442 -0.00151 -0.00592 3.12981 D26 -0.00527 0.00002 -0.00409 -0.00135 -0.00544 -0.01072 D27 -1.51589 0.00011 -0.00111 0.00306 0.00195 -1.51393 D28 0.62213 0.00003 0.00052 0.00297 0.00347 0.62560 D29 2.62059 -0.00003 0.00000 0.00232 0.00232 2.62291 D30 1.62934 0.00009 0.00168 0.00409 0.00576 1.63510 D31 -2.51583 0.00001 0.00330 0.00400 0.00727 -2.50856 D32 -0.51737 -0.00005 0.00279 0.00334 0.00612 -0.51125 D33 -0.00754 0.00001 -0.00057 -0.00014 -0.00071 -0.00825 D34 3.13705 0.00000 -0.00047 -0.00001 -0.00049 3.13657 D35 3.13347 0.00002 -0.00090 -0.00030 -0.00119 3.13227 D36 -0.00513 0.00001 -0.00080 -0.00017 -0.00097 -0.00610 D37 -0.20223 0.00008 0.01629 0.00841 0.02469 -0.17754 D38 1.76992 0.00010 0.01724 0.00831 0.02553 1.79545 D39 1.95689 0.00011 0.01730 0.00911 0.02639 1.98328 D40 -2.35414 0.00013 0.01825 0.00901 0.02723 -2.32691 D41 -2.34976 0.00001 0.01923 0.00883 0.02806 -2.32170 D42 -0.37760 0.00004 0.02018 0.00872 0.02890 -0.34870 D43 -1.12513 -0.00001 -0.00147 -0.00211 -0.00356 -1.12869 D44 1.03635 -0.00007 -0.00023 -0.00202 -0.00226 1.03409 D45 3.05139 0.00004 -0.00168 -0.00157 -0.00325 3.04813 D46 0.87295 -0.00012 -0.00627 -0.00335 -0.00966 0.86330 D47 -1.04942 -0.00002 -0.00606 -0.00289 -0.00897 -1.05838 Item Value Threshold Converged? Maximum Force 0.001112 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.053478 0.001800 NO RMS Displacement 0.012747 0.001200 NO Predicted change in Energy=-9.502821D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.412624 -0.724305 -0.146364 2 6 0 -2.021483 -0.761501 -0.092002 3 6 0 -1.271479 0.428650 0.009761 4 6 0 -1.947351 1.658980 0.037122 5 6 0 -3.351399 1.687535 -0.017078 6 6 0 -4.083031 0.505124 -0.103305 7 1 0 0.583415 -0.422344 -0.646000 8 1 0 -3.981098 -1.650105 -0.220480 9 1 0 -1.507703 -1.720900 -0.121624 10 6 0 0.210230 0.298085 0.109942 11 6 0 -1.206246 2.964430 0.114083 12 1 0 -3.872274 2.644432 0.007629 13 1 0 -5.170181 0.534293 -0.140197 14 1 0 -0.985021 3.253589 1.163084 15 8 0 0.010202 2.900887 -0.631538 16 8 0 1.584401 2.203014 1.267953 17 16 0 1.188389 1.825338 -0.093470 18 1 0 -1.750138 3.798428 -0.378427 19 1 0 0.464208 -0.143220 1.101273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392699 0.000000 3 C 2.436839 1.410434 0.000000 4 C 2.803701 2.425056 1.404017 0.000000 5 C 2.416079 2.787843 2.431375 1.405385 0.000000 6 C 1.400998 2.419597 2.814864 2.431509 1.393132 7 H 4.038457 2.684666 2.143558 3.347139 4.508869 8 H 1.088927 2.155508 3.422904 3.892625 3.402607 9 H 2.150008 1.088712 2.166479 3.412049 3.876542 10 C 3.773068 2.478719 1.490820 2.551958 3.825168 11 C 4.306124 3.819639 2.538763 1.503116 2.499869 12 H 3.403436 3.877594 3.416699 2.162711 1.089758 13 H 2.161739 3.405247 3.903015 3.418040 2.157103 14 H 4.840615 4.332487 3.064717 2.176384 3.073281 15 O 5.009306 4.222788 2.857609 2.412769 3.626313 16 O 5.961522 4.862122 3.589911 3.779443 5.126319 17 S 5.260494 4.122502 2.830608 3.142864 4.542522 18 H 4.824192 4.576967 3.425669 2.188336 2.674038 19 H 4.113889 2.825746 2.128625 3.193111 4.377355 6 7 8 9 10 6 C 0.000000 7 H 4.788573 0.000000 8 H 2.160817 4.745865 0.000000 9 H 3.404091 2.516742 2.476382 0.000000 10 C 4.303537 1.108933 4.633773 2.661056 0.000000 11 C 3.790955 3.905233 5.394966 4.700930 3.019241 12 H 2.152525 5.448441 4.301967 4.966289 4.709846 13 H 1.088166 5.854473 2.488364 4.301161 5.391400 14 H 4.330759 4.386942 5.910748 5.164224 3.357490 15 O 4.772135 3.372336 6.067205 4.891316 2.713740 16 O 6.073135 3.399661 6.930854 5.185473 2.618796 17 S 5.434238 2.392354 6.230444 4.454830 1.825013 18 H 4.045236 4.830319 5.889706 5.530615 4.041528 19 H 4.748552 1.773438 4.876318 2.805884 1.114448 11 12 13 14 15 11 C 0.000000 12 H 2.687274 0.000000 13 H 4.656502 2.481753 0.000000 14 H 1.110386 3.168972 5.158360 0.000000 15 O 1.428192 3.943086 5.716516 2.082194 0.000000 16 O 3.114303 5.617702 7.098725 2.777883 2.563825 17 S 2.659866 5.127519 6.488482 2.888346 1.683583 18 H 1.110828 2.446264 4.733712 1.805134 1.992095 19 H 3.663666 5.269928 5.809184 3.693561 3.532045 16 17 18 19 16 O 0.000000 17 S 1.467289 0.000000 18 H 4.046612 3.550948 0.000000 19 H 2.605269 2.413932 4.757040 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 -3.028459 -0.872775 -0.009211 2 6 0 -1.766828 -1.458833 -0.075806 3 6 0 -0.600279 -0.667908 -0.021722 4 6 0 -0.727420 0.726485 0.082038 5 6 0 -2.004280 1.309704 0.149782 6 6 0 -3.149806 0.517883 0.109702 7 1 0 0.709884 -2.149794 -0.847753 8 1 0 -3.921861 -1.494164 -0.047549 9 1 0 -1.680420 -2.540535 -0.163826 10 6 0 0.710444 -1.377584 -0.051874 11 6 0 0.474996 1.627895 0.113880 12 1 0 -2.098533 2.392147 0.233482 13 1 0 -4.135296 0.975701 0.167314 14 1 0 0.869343 1.755690 1.143985 15 8 0 1.507601 1.124891 -0.734912 16 8 0 2.809605 -0.227824 1.010982 17 16 0 2.197252 -0.352877 -0.316543 18 1 0 0.272843 2.631396 -0.317465 19 1 0 0.840160 -1.930158 0.907203 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3418975 0.6972887 0.5765236 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 341.5998097550 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000370 -0.000519 -0.000487 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) = -0.780338281198E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9977 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 -0.000322287 0.000311207 -0.000008941 2 6 0.000237890 0.000283256 -0.000036861 3 6 0.000512153 -0.000533045 -0.000058178 4 6 -0.000296967 0.000364549 0.000025422 5 6 0.000335911 0.000163067 -0.000083634 6 6 0.000071106 -0.000460814 0.000003032 7 1 0.000169137 -0.000089188 0.000277757 8 1 0.000048796 -0.000080232 0.000006009 9 1 -0.000032134 -0.000032664 0.000030061 10 6 -0.001694028 -0.001589499 0.000468163 11 6 -0.001010143 0.000461238 0.000542040 12 1 -0.000054648 -0.000018763 -0.000003717 13 1 -0.000036063 0.000084281 -0.000014887 14 1 0.000203030 -0.000298763 -0.000144803 15 8 0.001618882 -0.000356338 0.000090579 16 8 -0.000029271 -0.000117289 -0.000173619 17 16 -0.000048782 0.002328207 -0.000728197 18 1 0.000180530 -0.000488491 0.000033004 19 1 0.000146889 0.000069280 -0.000223229 ------------------------------------------------------------------- Cartesian Forces: Max 0.002328207 RMS 0.000562079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001853055 RMS 0.000267828 Search for a local minimum. Step number 22 out of a maximum of 111 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 13 14 15 16 17 18 19 20 21 22 DE= -1.49D-05 DEPred=-9.50D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 9.74D-02 DXNew= 3.3110D+00 2.9221D-01 Trust test= 1.56D+00 RLast= 9.74D-02 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 1 0 Eigenvalues --- 0.00081 0.00501 0.01681 0.01863 0.01929 Eigenvalues --- 0.02024 0.02063 0.02127 0.02155 0.02201 Eigenvalues --- 0.02296 0.05175 0.05994 0.07035 0.07622 Eigenvalues --- 0.08751 0.11984 0.12384 0.12482 0.12961 Eigenvalues --- 0.13954 0.15858 0.16000 0.16004 0.16032 Eigenvalues --- 0.18421 0.21524 0.22002 0.22608 0.24299 Eigenvalues --- 0.24761 0.31562 0.33655 0.33684 0.33696 Eigenvalues --- 0.33729 0.36174 0.36829 0.37273 0.38170 Eigenvalues --- 0.38582 0.39963 0.40628 0.41452 0.44240 Eigenvalues --- 0.46826 0.48458 0.52656 0.57487 0.89196 Eigenvalues --- 1.14182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-7.92701891D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.74928 7.13765 -5.58708 -0.69647 0.89518 Iteration 1 RMS(Cart)= 0.01392635 RMS(Int)= 0.00014840 Iteration 2 RMS(Cart)= 0.00014115 RMS(Int)= 0.00009115 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63182 0.00015 -0.00057 0.00005 -0.00051 2.63131 R2 2.64750 -0.00027 0.00092 0.00001 0.00097 2.64847 R3 2.05777 0.00004 -0.00010 -0.00001 -0.00012 2.05766 R4 2.66533 -0.00024 0.00064 0.00024 0.00085 2.66618 R5 2.05737 0.00001 -0.00028 0.00001 -0.00027 2.05710 R6 2.65321 0.00033 -0.00133 0.00007 -0.00133 2.65188 R7 2.81724 -0.00046 0.00141 0.00003 0.00135 2.81859 R8 2.65579 -0.00018 0.00089 -0.00019 0.00068 2.65648 R9 2.84048 -0.00003 0.00031 0.00012 0.00049 2.84097 R10 2.63264 0.00017 -0.00061 0.00000 -0.00058 2.63205 R11 2.05934 0.00001 -0.00023 -0.00004 -0.00027 2.05907 R12 2.05634 0.00004 -0.00011 -0.00004 -0.00014 2.05619 R13 2.09558 -0.00007 0.00009 0.00000 0.00009 2.09567 R14 3.44877 0.00185 -0.00310 -0.00012 -0.00328 3.44549 R15 2.10600 -0.00019 0.00025 0.00034 0.00059 2.10659 R16 2.09833 -0.00017 0.00063 -0.00045 0.00018 2.09851 R17 2.69889 0.00072 -0.00110 0.00036 -0.00070 2.69819 R18 2.09916 -0.00047 0.00101 -0.00020 0.00081 2.09997 R19 3.18151 -0.00124 0.00027 -0.00002 0.00032 3.18183 R20 2.77277 -0.00020 0.00007 0.00039 0.00045 2.77323 A1 2.09465 0.00001 0.00020 0.00009 0.00029 2.09494 A2 2.09603 -0.00009 0.00044 0.00005 0.00049 2.09652 A3 2.09250 0.00008 -0.00065 -0.00014 -0.00078 2.09172 A4 2.10766 0.00005 -0.00044 -0.00024 -0.00074 2.10691 A5 2.08732 -0.00007 0.00037 0.00006 0.00046 2.08778 A6 2.08819 0.00002 0.00007 0.00019 0.00029 2.08847 A7 2.07700 -0.00004 0.00028 0.00003 0.00036 2.07736 A8 2.04817 0.00014 -0.00093 0.00085 0.00016 2.04834 A9 2.15781 -0.00009 0.00063 -0.00090 -0.00063 2.15718 A10 2.09207 -0.00005 0.00036 0.00015 0.00050 2.09256 A11 2.12317 0.00010 -0.00016 -0.00124 -0.00159 2.12158 A12 2.06793 -0.00005 -0.00018 0.00108 0.00105 2.06898 A13 2.10576 0.00003 -0.00046 -0.00016 -0.00066 2.10510 A14 2.08804 0.00004 -0.00025 -0.00002 -0.00024 2.08780 A15 2.08938 -0.00007 0.00071 0.00018 0.00091 2.09029 A16 2.08909 0.00000 0.00004 0.00012 0.00018 2.08927 A17 2.09504 0.00008 -0.00062 -0.00015 -0.00077 2.09426 A18 2.09905 -0.00009 0.00058 0.00002 0.00059 2.09965 A19 1.92363 0.00019 -0.00034 0.00095 0.00078 1.92441 A20 2.03971 -0.00025 -0.00032 -0.00038 -0.00118 2.03853 A21 1.89754 0.00022 -0.00271 -0.00049 -0.00310 1.89444 A22 1.86222 0.00000 0.00184 0.00015 0.00210 1.86432 A23 1.84671 -0.00017 0.00073 -0.00066 0.00002 1.84673 A24 1.88428 0.00000 0.00102 0.00039 0.00157 1.88585 A25 1.95279 -0.00011 0.00059 0.00109 0.00169 1.95447 A26 1.93326 0.00024 -0.00197 -0.00242 -0.00444 1.92881 A27 1.96920 -0.00014 0.00116 0.00039 0.00158 1.97078 A28 1.91251 -0.00012 0.00173 0.00035 0.00208 1.91459 A29 1.89747 0.00025 -0.00123 0.00048 -0.00076 1.89671 A30 1.79155 -0.00012 -0.00034 0.00006 -0.00023 1.79132 A31 2.04612 -0.00018 0.00366 -0.00035 0.00325 2.04936 A32 1.76721 0.00023 -0.00009 0.00026 -0.00019 1.76703 A33 1.83034 -0.00023 -0.00041 -0.00102 -0.00143 1.82892 A34 1.89756 -0.00001 0.00192 -0.00063 0.00141 1.89896 D1 0.00269 -0.00001 -0.00021 -0.00031 -0.00052 0.00217 D2 3.13700 -0.00001 -0.00085 0.00032 -0.00052 3.13648 D3 -3.13690 0.00000 0.00034 -0.00078 -0.00046 -3.13735 D4 -0.00259 -0.00001 -0.00031 -0.00015 -0.00045 -0.00305 D5 0.00913 -0.00001 0.00183 0.00059 0.00241 0.01154 D6 -3.13568 0.00000 0.00187 0.00024 0.00210 -3.13358 D7 -3.13446 -0.00002 0.00129 0.00106 0.00234 -3.13212 D8 0.00391 -0.00001 0.00132 0.00071 0.00204 0.00595 D9 -0.01528 0.00003 -0.00241 -0.00061 -0.00300 -0.01828 D10 3.10564 0.00000 -0.00595 -0.00211 -0.00804 3.09760 D11 3.13361 0.00003 -0.00177 -0.00124 -0.00301 3.13060 D12 -0.02866 0.00001 -0.00530 -0.00274 -0.00804 -0.03670 D13 0.01607 -0.00003 0.00341 0.00126 0.00464 0.02071 D14 -3.11799 -0.00007 0.00631 0.00296 0.00922 -3.10877 D15 -3.10347 0.00000 0.00720 0.00283 0.01000 -3.09347 D16 0.04567 -0.00004 0.01010 0.00454 0.01457 0.06024 D17 0.80583 -0.00006 -0.01320 -0.01485 -0.02804 0.77779 D18 2.93497 -0.00008 -0.01124 -0.01414 -0.02545 2.90952 D19 -1.21092 -0.00008 -0.01235 -0.01430 -0.02673 -1.23765 D20 -2.35748 -0.00008 -0.01692 -0.01641 -0.03331 -2.39079 D21 -0.22834 -0.00011 -0.01496 -0.01571 -0.03072 -0.25906 D22 1.90895 -0.00011 -0.01607 -0.01587 -0.03200 1.87695 D23 -0.00448 0.00000 -0.00184 -0.00099 -0.00281 -0.00729 D24 3.13818 0.00000 -0.00200 -0.00014 -0.00213 3.13605 D25 3.12981 0.00004 -0.00463 -0.00266 -0.00726 3.12254 D26 -0.01072 0.00004 -0.00479 -0.00180 -0.00658 -0.01729 D27 -1.51393 0.00019 -0.00497 0.00686 0.00191 -1.51202 D28 0.62560 0.00013 -0.00370 0.00633 0.00258 0.62818 D29 2.62291 0.00004 -0.00466 0.00510 0.00043 2.62333 D30 1.63510 0.00015 -0.00211 0.00855 0.00643 1.64153 D31 -2.50856 0.00009 -0.00085 0.00802 0.00710 -2.50146 D32 -0.51125 0.00000 -0.00181 0.00679 0.00495 -0.50630 D33 -0.00825 0.00001 -0.00081 0.00006 -0.00074 -0.00899 D34 3.13657 0.00001 -0.00084 0.00041 -0.00044 3.13613 D35 3.13227 0.00002 -0.00065 -0.00079 -0.00143 3.13084 D36 -0.00610 0.00001 -0.00069 -0.00045 -0.00113 -0.00722 D37 -0.17754 0.00006 0.01204 0.01414 0.02612 -0.15143 D38 1.79545 0.00006 0.01395 0.01321 0.02710 1.82256 D39 1.98328 0.00014 0.01285 0.01525 0.02802 2.01130 D40 -2.32691 0.00014 0.01477 0.01432 0.02901 -2.29790 D41 -2.32170 -0.00006 0.01504 0.01474 0.02980 -2.29190 D42 -0.34870 -0.00006 0.01695 0.01382 0.03079 -0.31791 D43 -1.12869 0.00001 0.00083 -0.00543 -0.00454 -1.13324 D44 1.03409 -0.00005 0.00147 -0.00546 -0.00400 1.03009 D45 3.04813 0.00013 0.00062 -0.00474 -0.00411 3.04402 D46 0.86330 -0.00026 -0.00428 -0.00446 -0.00888 0.85441 D47 -1.05838 -0.00010 -0.00443 -0.00323 -0.00769 -1.06608 Item Value Threshold Converged? Maximum Force 0.001853 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.060280 0.001800 NO RMS Displacement 0.013937 0.001200 NO Predicted change in Energy=-5.941795D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.412250 -0.724461 -0.156495 2 6 0 -2.021407 -0.761228 -0.101116 3 6 0 -1.272856 0.429524 0.010124 4 6 0 -1.949407 1.658564 0.042162 5 6 0 -3.353859 1.686834 -0.011117 6 6 0 -4.084059 0.504438 -0.104412 7 1 0 0.586029 -0.439374 -0.614101 8 1 0 -3.980511 -1.649666 -0.238366 9 1 0 -1.506656 -1.719720 -0.137267 10 6 0 0.208854 0.299891 0.121473 11 6 0 -1.206970 2.963655 0.117447 12 1 0 -3.874822 2.643355 0.019290 13 1 0 -5.171212 0.531957 -0.140202 14 1 0 -0.978115 3.251872 1.165171 15 8 0 0.002647 2.895464 -0.638101 16 8 0 1.606563 2.206494 1.241860 17 16 0 1.186869 1.821075 -0.110526 18 1 0 -1.751704 3.800180 -0.370798 19 1 0 0.453682 -0.118444 1.125339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392431 0.000000 3 C 2.436483 1.410884 0.000000 4 C 2.803245 2.425099 1.403313 0.000000 5 C 2.416379 2.788645 2.431431 1.405746 0.000000 6 C 1.401510 2.420011 2.814532 2.431096 1.392823 7 H 4.034466 2.676839 2.144782 3.355661 4.517418 8 H 1.088865 2.155516 3.422889 3.892102 3.402436 9 H 2.149930 1.088568 2.166941 3.411894 3.877200 10 C 3.773455 2.479835 1.491532 2.551544 3.825457 11 C 4.305869 3.819140 2.537259 1.503378 2.501186 12 H 3.403976 3.878251 3.416337 2.162766 1.089613 13 H 2.161666 3.405162 3.902598 3.417971 2.157123 14 H 4.845930 4.335541 3.063765 2.177886 3.078499 15 O 4.999733 4.213852 2.850959 2.408983 3.622158 16 O 5.977824 4.875770 3.600813 3.792681 5.142547 17 S 5.256783 4.118424 2.828642 3.144193 4.543799 18 H 4.824491 4.577326 3.425744 2.190010 2.676285 19 H 4.117740 2.836093 2.127182 3.178972 4.364393 6 7 8 9 10 6 C 0.000000 7 H 4.791689 0.000000 8 H 2.160747 4.739121 0.000000 9 H 3.404550 2.499198 2.476910 0.000000 10 C 4.303715 1.108983 4.634764 2.662470 0.000000 11 C 3.791386 3.915433 5.394614 4.699861 3.016656 12 H 2.152684 5.459266 4.302044 4.966803 4.709424 13 H 1.088090 5.857806 2.487344 4.301049 5.391423 14 H 4.336718 4.386075 5.916872 5.166471 3.348491 15 O 4.764766 3.385566 6.056694 4.881471 2.712283 16 O 6.090371 3.389203 6.948125 5.197046 2.616103 17 S 5.432886 2.392535 6.226090 4.448935 1.823277 18 H 4.046326 4.847475 5.889477 5.530269 4.042047 19 H 4.742505 1.773742 4.885324 2.828636 1.114760 11 12 13 14 15 11 C 0.000000 12 H 2.688803 0.000000 13 H 4.657763 2.482754 0.000000 14 H 1.110481 3.173996 5.165656 0.000000 15 O 1.427823 3.940874 5.709894 2.083437 0.000000 16 O 3.123070 5.633037 7.117051 2.789132 2.565439 17 S 2.662316 5.129689 6.487519 2.891667 1.683754 18 H 1.111257 2.449090 4.735767 1.805071 1.991912 19 H 3.643205 5.252315 5.802072 3.662057 3.520908 16 17 18 19 16 O 0.000000 17 S 1.467528 0.000000 18 H 4.051970 3.552437 0.000000 19 H 2.597702 2.413848 4.738963 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 -3.027445 -0.875732 -0.017568 2 6 0 -1.764981 -1.459908 -0.079094 3 6 0 -0.599949 -0.666667 -0.015363 4 6 0 -0.729843 0.726716 0.089040 5 6 0 -2.007981 1.308359 0.153686 6 6 0 -3.151619 0.514750 0.106410 7 1 0 0.712482 -2.168573 -0.803965 8 1 0 -3.920113 -1.497542 -0.063658 9 1 0 -1.676261 -2.540993 -0.170564 10 6 0 0.712892 -1.374411 -0.029917 11 6 0 0.472331 1.628951 0.118939 12 1 0 -2.103579 2.390339 0.239926 13 1 0 -4.138372 0.969914 0.161956 14 1 0 0.871054 1.756246 1.147523 15 8 0 1.498393 1.123806 -0.735872 16 8 0 2.828071 -0.225140 0.994382 17 16 0 2.194331 -0.352780 -0.323086 18 1 0 0.270280 2.633472 -0.311184 19 1 0 0.843085 -1.900070 0.944466 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3473650 0.6966122 0.5759306 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 341.5809205445 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000532 -0.000542 -0.000540 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780397348641E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9977 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 -0.000449150 0.000489986 -0.000020650 2 6 0.000267982 0.000555218 -0.000015373 3 6 0.000984992 -0.001224148 0.000048045 4 6 -0.000667649 0.000982078 0.000019151 5 6 0.000568347 0.000110598 -0.000163776 6 6 0.000148017 -0.000681837 0.000012936 7 1 0.000229231 0.000010243 0.000354974 8 1 0.000060186 -0.000126534 0.000019449 9 1 -0.000006119 -0.000061392 0.000058866 10 6 -0.002658927 -0.002115443 0.000588057 11 6 -0.001149118 0.000297043 0.000721561 12 1 -0.000094529 0.000009799 -0.000007036 13 1 -0.000073588 0.000122330 -0.000026578 14 1 0.000241805 -0.000401945 -0.000320131 15 8 0.002157884 -0.000055234 0.000039165 16 8 -0.000123052 -0.000105000 -0.000340504 17 16 0.000122902 0.002926699 -0.000830548 18 1 0.000173515 -0.000745185 0.000136808 19 1 0.000267272 0.000012724 -0.000274414 ------------------------------------------------------------------- Cartesian Forces: Max 0.002926699 RMS 0.000780876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002589980 RMS 0.000383072 Search for a local minimum. Step number 23 out of a maximum of 111 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 13 14 15 16 17 18 19 20 21 22 23 DE= -5.91D-06 DEPred=-5.94D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 3.3110D+00 3.1769D-01 Trust test= 9.94D-01 RLast= 1.06D-01 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 1 0 Eigenvalues --- 0.00091 0.00506 0.01783 0.01884 0.01938 Eigenvalues --- 0.02027 0.02067 0.02128 0.02155 0.02203 Eigenvalues --- 0.02296 0.05208 0.05756 0.07042 0.07336 Eigenvalues --- 0.08764 0.11859 0.12307 0.12686 0.12793 Eigenvalues --- 0.13884 0.15814 0.16000 0.16003 0.16035 Eigenvalues --- 0.18628 0.21338 0.22001 0.22597 0.24238 Eigenvalues --- 0.24751 0.31397 0.33647 0.33666 0.33686 Eigenvalues --- 0.33699 0.35661 0.36192 0.37263 0.38074 Eigenvalues --- 0.38524 0.39960 0.40612 0.41310 0.44115 Eigenvalues --- 0.46836 0.48458 0.52249 0.57259 0.74046 Eigenvalues --- 0.94264 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.83835617D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.41595 -7.22065 0.00000 7.53104 -3.72634 Iteration 1 RMS(Cart)= 0.00476213 RMS(Int)= 0.00022316 Iteration 2 RMS(Cart)= 0.00001697 RMS(Int)= 0.00022276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63131 0.00018 0.00043 -0.00015 0.00024 2.63156 R2 2.64847 -0.00043 -0.00092 0.00086 -0.00016 2.64831 R3 2.05766 0.00007 -0.00009 0.00011 0.00002 2.05767 R4 2.66618 -0.00045 -0.00005 -0.00019 -0.00018 2.66600 R5 2.05710 0.00005 -0.00005 -0.00004 -0.00009 2.05700 R6 2.65188 0.00070 -0.00014 0.00046 0.00048 2.65236 R7 2.81859 -0.00083 -0.00001 -0.00042 -0.00020 2.81839 R8 2.65648 -0.00034 -0.00055 0.00069 0.00018 2.65665 R9 2.84097 -0.00016 0.00024 -0.00003 0.00006 2.84103 R10 2.63205 0.00022 0.00039 -0.00009 0.00024 2.63229 R11 2.05907 0.00005 -0.00018 0.00015 -0.00002 2.05905 R12 2.05619 0.00008 -0.00015 0.00017 0.00002 2.05621 R13 2.09567 -0.00016 0.00037 -0.00058 -0.00020 2.09547 R14 3.44549 0.00259 0.00179 0.00141 0.00334 3.44883 R15 2.10659 -0.00019 -0.00126 0.00039 -0.00086 2.10573 R16 2.09851 -0.00036 0.00047 -0.00054 -0.00007 2.09844 R17 2.69819 0.00094 0.00150 -0.00005 0.00133 2.69952 R18 2.09997 -0.00071 -0.00087 0.00022 -0.00064 2.09933 R19 3.18183 -0.00153 -0.00261 -0.00088 -0.00366 3.17817 R20 2.77323 -0.00038 0.00033 -0.00022 0.00010 2.77333 A1 2.09494 0.00001 -0.00013 0.00017 0.00004 2.09498 A2 2.09652 -0.00013 -0.00050 0.00016 -0.00034 2.09618 A3 2.09172 0.00011 0.00064 -0.00033 0.00030 2.09202 A4 2.10691 0.00010 0.00019 -0.00012 0.00022 2.10713 A5 2.08778 -0.00008 -0.00081 0.00061 -0.00028 2.08750 A6 2.08847 -0.00002 0.00063 -0.00051 0.00005 2.08852 A7 2.07736 -0.00008 -0.00022 0.00014 -0.00024 2.07713 A8 2.04834 0.00030 -0.00082 0.00087 -0.00056 2.04778 A9 2.15718 -0.00022 0.00103 -0.00107 0.00082 2.15800 A10 2.09256 -0.00012 -0.00002 0.00004 0.00002 2.09259 A11 2.12158 0.00009 0.00174 -0.00072 0.00150 2.12307 A12 2.06898 0.00003 -0.00177 0.00066 -0.00151 2.06747 A13 2.10510 0.00007 0.00022 -0.00030 0.00003 2.10513 A14 2.08780 0.00005 0.00045 -0.00009 0.00030 2.08810 A15 2.09029 -0.00012 -0.00067 0.00039 -0.00033 2.08996 A16 2.08927 0.00002 -0.00006 0.00001 -0.00008 2.08919 A17 2.09426 0.00011 0.00060 -0.00025 0.00036 2.09463 A18 2.09965 -0.00013 -0.00054 0.00024 -0.00029 2.09936 A19 1.92441 0.00028 -0.00098 0.00147 0.00009 1.92450 A20 2.03853 -0.00023 -0.00158 -0.00033 -0.00074 2.03778 A21 1.89444 0.00028 0.00321 -0.00106 0.00188 1.89632 A22 1.86432 -0.00007 0.00084 -0.00005 0.00052 1.86484 A23 1.84673 -0.00022 -0.00077 0.00011 -0.00054 1.84619 A24 1.88585 -0.00005 -0.00078 -0.00010 -0.00127 1.88459 A25 1.95447 -0.00018 -0.00140 0.00093 -0.00047 1.95400 A26 1.92881 0.00052 0.00086 -0.00048 0.00054 1.92935 A27 1.97078 -0.00031 0.00086 -0.00075 0.00003 1.97081 A28 1.91459 -0.00018 -0.00187 0.00055 -0.00132 1.91327 A29 1.89671 0.00034 0.00267 -0.00025 0.00245 1.89916 A30 1.79132 -0.00018 -0.00112 -0.00007 -0.00132 1.79000 A31 2.04936 -0.00045 -0.00048 0.00204 0.00176 2.05113 A32 1.76703 0.00034 -0.00174 0.00082 -0.00003 1.76699 A33 1.82892 -0.00029 0.00056 -0.00100 -0.00046 1.82845 A34 1.89896 -0.00006 -0.00059 0.00162 0.00075 1.89971 D1 0.00217 -0.00001 -0.00009 0.00030 0.00021 0.00238 D2 3.13648 -0.00004 0.00151 -0.00203 -0.00054 3.13594 D3 -3.13735 0.00001 -0.00129 0.00191 0.00064 -3.13671 D4 -0.00305 -0.00002 0.00032 -0.00041 -0.00010 -0.00315 D5 0.01154 -0.00001 -0.00170 0.00178 0.00011 0.01164 D6 -3.13358 0.00000 -0.00176 0.00215 0.00040 -3.13318 D7 -3.13212 -0.00003 -0.00051 0.00017 -0.00033 -3.13245 D8 0.00595 -0.00002 -0.00057 0.00054 -0.00004 0.00592 D9 -0.01828 0.00003 0.00217 -0.00244 -0.00032 -0.01860 D10 3.09760 -0.00002 0.00589 -0.00492 0.00093 3.09853 D11 3.13060 0.00005 0.00057 -0.00012 0.00043 3.13103 D12 -0.03670 0.00000 0.00429 -0.00260 0.00167 -0.03503 D13 0.02071 -0.00003 -0.00246 0.00252 0.00012 0.02083 D14 -3.10877 -0.00009 -0.00473 0.00398 -0.00063 -3.10940 D15 -3.09347 0.00002 -0.00642 0.00513 -0.00119 -3.09466 D16 0.06024 -0.00004 -0.00870 0.00659 -0.00194 0.05830 D17 0.77779 -0.00001 0.02291 -0.01543 0.00746 0.78525 D18 2.90952 -0.00005 0.02206 -0.01452 0.00767 2.91720 D19 -1.23765 -0.00006 0.02255 -0.01575 0.00698 -1.23067 D20 -2.39079 -0.00006 0.02682 -0.01801 0.00875 -2.38205 D21 -0.25906 -0.00010 0.02597 -0.01710 0.00896 -0.25010 D22 1.87695 -0.00011 0.02646 -0.01833 0.00827 1.88522 D23 -0.00729 0.00000 0.00070 -0.00047 0.00019 -0.00711 D24 3.13605 -0.00001 0.00190 -0.00280 -0.00092 3.13513 D25 3.12254 0.00006 0.00287 -0.00190 0.00094 3.12348 D26 -0.01729 0.00005 0.00407 -0.00423 -0.00018 -0.01747 D27 -1.51202 0.00025 -0.00492 0.00111 -0.00383 -1.51586 D28 0.62818 0.00026 -0.00774 0.00213 -0.00547 0.62271 D29 2.62333 0.00018 -0.00806 0.00129 -0.00674 2.61660 D30 1.64153 0.00019 -0.00716 0.00255 -0.00459 1.63694 D31 -2.50146 0.00020 -0.00998 0.00358 -0.00622 -2.50768 D32 -0.50630 0.00012 -0.01030 0.00274 -0.00749 -0.51379 D33 -0.00899 0.00002 0.00139 -0.00170 -0.00030 -0.00930 D34 3.13613 0.00001 0.00146 -0.00207 -0.00060 3.13553 D35 3.13084 0.00002 0.00020 0.00064 0.00081 3.13165 D36 -0.00722 0.00002 0.00026 0.00027 0.00051 -0.00671 D37 -0.15143 0.00003 -0.02526 0.01682 -0.00835 -0.15978 D38 1.82256 -0.00001 -0.02637 0.01855 -0.00770 1.81486 D39 2.01130 0.00018 -0.02697 0.01849 -0.00832 2.00298 D40 -2.29790 0.00014 -0.02809 0.02023 -0.00767 -2.30557 D41 -2.29190 -0.00013 -0.02777 0.01855 -0.00929 -2.30119 D42 -0.31791 -0.00017 -0.02888 0.02028 -0.00864 -0.32655 D43 -1.13324 0.00003 0.00354 0.00030 0.00370 -1.12954 D44 1.03009 0.00003 0.00100 0.00154 0.00256 1.03265 D45 3.04402 0.00025 0.00271 0.00146 0.00414 3.04816 D46 0.85441 -0.00043 0.01219 -0.00945 0.00307 0.85748 D47 -1.06608 -0.00023 0.01253 -0.00925 0.00334 -1.06274 Item Value Threshold Converged? Maximum Force 0.002590 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.019388 0.001800 NO RMS Displacement 0.004764 0.001200 NO Predicted change in Energy=-4.249541D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.412211 -0.724223 -0.154236 2 6 0 -2.021193 -0.761167 -0.100138 3 6 0 -1.272140 0.429305 0.009483 4 6 0 -1.948593 1.658709 0.040844 5 6 0 -3.353175 1.687187 -0.011364 6 6 0 -4.083775 0.504736 -0.102704 7 1 0 0.585735 -0.435544 -0.622958 8 1 0 -3.980403 -1.649641 -0.234264 9 1 0 -1.506939 -1.719904 -0.135366 10 6 0 0.209549 0.298435 0.118233 11 6 0 -1.207854 2.964853 0.115211 12 1 0 -3.874254 2.643619 0.019360 13 1 0 -5.170972 0.532731 -0.137089 14 1 0 -0.982987 3.255565 1.163070 15 8 0 0.006117 2.896093 -0.634608 16 8 0 1.599382 2.204280 1.252119 17 16 0 1.187564 1.823195 -0.103970 18 1 0 -1.750369 3.798652 -0.379355 19 1 0 0.457334 -0.126472 1.118096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392560 0.000000 3 C 2.436665 1.410787 0.000000 4 C 2.803319 2.425066 1.403569 0.000000 5 C 2.416360 2.788637 2.431750 1.405840 0.000000 6 C 1.401425 2.420074 2.814883 2.431308 1.392950 7 H 4.035667 2.678701 2.144678 3.354005 4.516087 8 H 1.088874 2.155431 3.422882 3.892187 3.402576 9 H 2.149837 1.088520 2.166844 3.411911 3.877143 10 C 3.773224 2.479244 1.491427 2.552236 3.826020 11 C 4.305935 3.819832 2.538565 1.503408 2.500171 12 H 3.403818 3.878232 3.416764 2.163025 1.089600 13 H 2.161820 3.405385 3.902957 3.418072 2.157073 14 H 4.845114 4.336784 3.066286 2.177552 3.075206 15 O 5.002241 4.215589 2.851988 2.410030 3.624187 16 O 5.972440 4.871451 3.597266 3.788531 5.137275 17 S 5.258308 4.120081 2.829478 3.143805 4.543719 18 H 4.823774 4.576380 3.425258 2.189798 2.676320 19 H 4.116979 2.833730 2.128143 3.183682 4.368640 6 7 8 9 10 6 C 0.000000 7 H 4.791566 0.000000 8 H 2.160864 4.740752 0.000000 9 H 3.404434 2.503320 2.476437 0.000000 10 C 4.303952 1.108876 4.634108 2.661642 0.000000 11 C 3.790855 3.914659 5.394694 4.700978 3.019739 12 H 2.152584 5.457592 4.302055 4.966735 4.710319 13 H 1.088101 5.857756 2.487900 4.301105 5.391669 14 H 4.334065 4.390338 5.915918 5.168728 3.355360 15 O 4.767465 3.381700 6.059399 4.883238 2.712190 16 O 6.084593 3.392944 6.942338 5.193609 2.617170 17 S 5.433724 2.394463 6.227797 4.451392 1.825043 18 H 4.046134 4.842018 5.888803 5.529309 4.042324 19 H 4.744517 1.772930 4.882872 2.822864 1.114303 11 12 13 14 15 11 C 0.000000 12 H 2.687390 0.000000 13 H 4.656735 2.482298 0.000000 14 H 1.110444 3.168907 5.161729 0.000000 15 O 1.428524 3.943183 5.712728 2.083073 0.000000 16 O 3.122756 5.627913 7.110673 2.789581 2.564534 17 S 2.662602 5.129357 6.488250 2.892813 1.681815 18 H 1.110918 2.450298 4.735553 1.806347 1.991234 19 H 3.651701 5.257688 5.804125 3.676237 3.522991 16 17 18 19 16 O 0.000000 17 S 1.467582 0.000000 18 H 4.052723 3.551016 0.000000 19 H 2.598970 2.414101 4.745831 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 -3.027634 -0.874957 -0.015346 2 6 0 -1.765383 -1.459624 -0.079464 3 6 0 -0.599851 -0.667114 -0.017953 4 6 0 -0.729091 0.726580 0.086541 5 6 0 -2.006975 1.308736 0.153576 6 6 0 -3.151116 0.515484 0.108826 7 1 0 0.711616 -2.164518 -0.816378 8 1 0 -3.920398 -1.496806 -0.059185 9 1 0 -1.677521 -2.540761 -0.170562 10 6 0 0.712085 -1.376223 -0.036509 11 6 0 0.472152 1.630147 0.115142 12 1 0 -2.102324 2.390652 0.240735 13 1 0 -4.137448 0.971284 0.166796 14 1 0 0.869089 1.760697 1.143969 15 8 0 1.501558 1.122628 -0.735404 16 8 0 2.821876 -0.226228 1.000736 17 16 0 2.195696 -0.352022 -0.320578 18 1 0 0.270523 2.631839 -0.320859 19 1 0 0.842730 -1.909399 0.933195 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3450185 0.6967849 0.5760840 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 341.5761032806 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000080 0.000193 0.000128 Ang= -0.03 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) = -0.780442406561E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9977 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 -0.000379416 0.000473713 -0.000000880 2 6 0.000121229 0.000541738 0.000038440 3 6 0.000928742 -0.000996078 0.000033728 4 6 -0.000714110 0.000912831 -0.000007705 5 6 0.000609688 -0.000047491 -0.000088349 6 6 0.000197413 -0.000603482 0.000008704 7 1 0.000230325 0.000077745 0.000300268 8 1 0.000040736 -0.000106759 0.000004612 9 1 0.000019698 -0.000083315 0.000035984 10 6 -0.002306528 -0.001554804 0.000398910 11 6 -0.000644711 -0.000049545 0.000557157 12 1 -0.000067762 0.000020705 -0.000040594 13 1 -0.000061979 0.000095073 -0.000040908 14 1 0.000174582 -0.000318636 -0.000324586 15 8 0.001534501 0.000299758 -0.000064755 16 8 -0.000110065 -0.000123690 -0.000388525 17 16 0.000174843 0.002083667 -0.000484480 18 1 0.000063225 -0.000611450 0.000193410 19 1 0.000189589 -0.000009981 -0.000130432 ------------------------------------------------------------------- Cartesian Forces: Max 0.002306528 RMS 0.000613006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001958348 RMS 0.000309400 Search for a local minimum. Step number 24 out of a maximum of 111 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 13 14 15 16 17 18 19 20 21 22 23 24 DE= -4.51D-06 DEPred=-4.25D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-02 DXNew= 3.3110D+00 1.0123D-01 Trust test= 1.06D+00 RLast= 3.37D-02 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 1 0 Eigenvalues --- 0.00082 0.00503 0.01626 0.01863 0.01929 Eigenvalues --- 0.02025 0.02063 0.02146 0.02158 0.02201 Eigenvalues --- 0.02300 0.05191 0.05340 0.07058 0.07324 Eigenvalues --- 0.08788 0.11655 0.12310 0.12585 0.13074 Eigenvalues --- 0.14214 0.15781 0.16000 0.16004 0.16031 Eigenvalues --- 0.19337 0.21263 0.22002 0.22677 0.24178 Eigenvalues --- 0.24721 0.31029 0.33633 0.33668 0.33687 Eigenvalues --- 0.33694 0.36056 0.36423 0.37263 0.38088 Eigenvalues --- 0.38479 0.40022 0.40608 0.41284 0.44498 Eigenvalues --- 0.46884 0.48460 0.52206 0.56546 0.66123 Eigenvalues --- 0.93987 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.33968989D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.15376 4.99672 -8.78957 4.94661 0.00000 Iteration 1 RMS(Cart)= 0.00714445 RMS(Int)= 0.00020951 Iteration 2 RMS(Cart)= 0.00003714 RMS(Int)= 0.00020728 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63156 0.00009 0.00042 -0.00006 0.00033 2.63189 R2 2.64831 -0.00048 -0.00038 0.00016 -0.00030 2.64801 R3 2.05767 0.00007 0.00000 -0.00002 -0.00002 2.05766 R4 2.66600 -0.00038 0.00025 -0.00039 -0.00008 2.66592 R5 2.05700 0.00008 -0.00006 -0.00016 -0.00021 2.05679 R6 2.65236 0.00047 -0.00089 0.00064 -0.00011 2.65225 R7 2.81839 -0.00085 0.00015 -0.00015 0.00020 2.81859 R8 2.65665 -0.00043 -0.00025 0.00005 -0.00017 2.65648 R9 2.84103 -0.00020 0.00051 -0.00004 0.00033 2.84136 R10 2.63229 0.00014 0.00042 -0.00007 0.00029 2.63258 R11 2.05905 0.00005 -0.00024 0.00002 -0.00022 2.05883 R12 2.05621 0.00007 -0.00008 0.00002 -0.00006 2.05616 R13 2.09547 -0.00017 0.00032 -0.00012 0.00020 2.09567 R14 3.44883 0.00196 0.00066 -0.00056 0.00023 3.44906 R15 2.10573 -0.00007 -0.00096 0.00046 -0.00051 2.10522 R16 2.09844 -0.00035 0.00049 -0.00047 0.00002 2.09845 R17 2.69952 0.00067 0.00142 0.00017 0.00150 2.70102 R18 2.09933 -0.00058 -0.00085 -0.00005 -0.00089 2.09844 R19 3.17817 -0.00103 -0.00010 0.00094 0.00068 3.17885 R20 2.77333 -0.00042 0.00006 0.00024 0.00030 2.77362 A1 2.09498 -0.00002 -0.00007 0.00025 0.00018 2.09516 A2 2.09618 -0.00008 -0.00046 -0.00001 -0.00047 2.09571 A3 2.09202 0.00011 0.00054 -0.00024 0.00029 2.09231 A4 2.10713 0.00010 -0.00010 -0.00027 -0.00024 2.10690 A5 2.08750 -0.00007 -0.00067 0.00030 -0.00045 2.08706 A6 2.08852 -0.00003 0.00078 -0.00003 0.00068 2.08920 A7 2.07713 -0.00007 -0.00001 0.00010 -0.00005 2.07708 A8 2.04778 0.00028 -0.00051 0.00133 0.00027 2.04804 A9 2.15800 -0.00021 0.00044 -0.00148 -0.00024 2.15776 A10 2.09259 -0.00013 0.00028 0.00009 0.00038 2.09296 A11 2.12307 0.00004 0.00008 -0.00106 -0.00055 2.12252 A12 2.06747 0.00009 -0.00043 0.00094 0.00015 2.06762 A13 2.10513 0.00011 -0.00010 -0.00034 -0.00034 2.10479 A14 2.08810 0.00000 0.00039 0.00010 0.00044 2.08854 A15 2.08996 -0.00011 -0.00029 0.00024 -0.00010 2.08986 A16 2.08919 0.00001 -0.00004 0.00012 0.00005 2.08924 A17 2.09463 0.00009 0.00047 -0.00016 0.00032 2.09495 A18 2.09936 -0.00010 -0.00043 0.00004 -0.00037 2.09899 A19 1.92450 0.00026 -0.00038 0.00130 0.00055 1.92505 A20 2.03778 -0.00010 -0.00230 -0.00010 -0.00132 2.03646 A21 1.89632 0.00016 0.00208 -0.00083 0.00101 1.89733 A22 1.86484 -0.00015 0.00122 0.00055 0.00152 1.86636 A23 1.84619 -0.00015 -0.00098 -0.00122 -0.00208 1.84411 A24 1.88459 -0.00004 0.00038 0.00017 0.00018 1.88476 A25 1.95400 -0.00016 -0.00092 0.00113 0.00020 1.95421 A26 1.92935 0.00054 -0.00192 -0.00138 -0.00317 1.92618 A27 1.97081 -0.00033 0.00139 -0.00021 0.00111 1.97192 A28 1.91327 -0.00014 -0.00075 0.00058 -0.00016 1.91311 A29 1.89916 0.00026 0.00286 0.00018 0.00305 1.90221 A30 1.79000 -0.00016 -0.00057 -0.00041 -0.00111 1.78889 A31 2.05113 -0.00055 -0.00257 0.00225 -0.00011 2.05101 A32 1.76699 0.00026 -0.00200 0.00173 0.00056 1.76755 A33 1.82845 -0.00026 0.00014 -0.00117 -0.00105 1.82740 A34 1.89971 -0.00003 -0.00040 -0.00069 -0.00136 1.89835 D1 0.00238 -0.00002 -0.00044 0.00026 -0.00017 0.00221 D2 3.13594 -0.00003 0.00060 -0.00070 -0.00012 3.13582 D3 -3.13671 -0.00001 -0.00114 0.00074 -0.00038 -3.13709 D4 -0.00315 -0.00002 -0.00010 -0.00022 -0.00033 -0.00348 D5 0.01164 -0.00001 -0.00068 0.00120 0.00054 0.01219 D6 -3.13318 -0.00001 -0.00109 0.00143 0.00035 -3.13283 D7 -3.13245 -0.00002 0.00002 0.00072 0.00075 -3.13170 D8 0.00592 -0.00003 -0.00039 0.00095 0.00055 0.00647 D9 -0.01860 0.00003 0.00121 -0.00179 -0.00062 -0.01922 D10 3.09853 -0.00004 0.00211 -0.00373 -0.00167 3.09686 D11 3.13103 0.00004 0.00018 -0.00082 -0.00067 3.13036 D12 -0.03503 -0.00003 0.00108 -0.00277 -0.00171 -0.03674 D13 0.02083 -0.00001 -0.00087 0.00185 0.00105 0.02188 D14 -3.10940 -0.00007 -0.00149 0.00439 0.00304 -3.10636 D15 -3.09466 0.00006 -0.00184 0.00389 0.00215 -3.09250 D16 0.05830 0.00000 -0.00247 0.00643 0.00414 0.06244 D17 0.78525 0.00002 0.00861 -0.02339 -0.01480 0.77045 D18 2.91720 -0.00004 0.00821 -0.02165 -0.01329 2.90391 D19 -1.23067 -0.00003 0.00880 -0.02217 -0.01318 -1.24385 D20 -2.38205 -0.00005 0.00958 -0.02541 -0.01589 -2.39793 D21 -0.25010 -0.00011 0.00918 -0.02367 -0.01438 -0.26448 D22 1.88522 -0.00010 0.00977 -0.02418 -0.01427 1.87095 D23 -0.00711 -0.00002 -0.00022 -0.00041 -0.00069 -0.00779 D24 3.13513 0.00001 0.00131 -0.00173 -0.00044 3.13469 D25 3.12348 0.00003 0.00031 -0.00288 -0.00262 3.12086 D26 -0.01747 0.00007 0.00185 -0.00420 -0.00237 -0.01984 D27 -1.51586 0.00021 0.00210 0.00576 0.00783 -1.50802 D28 0.62271 0.00030 -0.00094 0.00630 0.00550 0.62821 D29 2.61660 0.00025 -0.00204 0.00480 0.00279 2.61938 D30 1.63694 0.00016 0.00150 0.00827 0.00979 1.64674 D31 -2.50768 0.00025 -0.00154 0.00881 0.00746 -2.50022 D32 -0.51379 0.00019 -0.00264 0.00731 0.00475 -0.50904 D33 -0.00930 0.00003 0.00101 -0.00113 -0.00012 -0.00941 D34 3.13553 0.00004 0.00142 -0.00135 0.00008 3.13561 D35 3.13165 0.00000 -0.00053 0.00019 -0.00037 3.13128 D36 -0.00671 0.00000 -0.00013 -0.00003 -0.00017 -0.00688 D37 -0.15978 0.00001 -0.01213 0.02487 0.01285 -0.14693 D38 1.81486 -0.00001 -0.01326 0.02438 0.01124 1.82610 D39 2.00298 0.00017 -0.01325 0.02697 0.01388 2.01686 D40 -2.30557 0.00014 -0.01438 0.02647 0.01227 -2.29330 D41 -2.30119 -0.00010 -0.01356 0.02591 0.01230 -2.28889 D42 -0.32655 -0.00013 -0.01469 0.02541 0.01069 -0.31586 D43 -1.12954 0.00001 -0.00410 -0.00024 -0.00447 -1.13401 D44 1.03265 0.00008 -0.00715 0.00065 -0.00648 1.02617 D45 3.04816 0.00023 -0.00449 0.00090 -0.00362 3.04454 D46 0.85748 -0.00040 0.01009 -0.01428 -0.00389 0.85359 D47 -1.06274 -0.00022 0.01094 -0.01351 -0.00251 -1.06525 Item Value Threshold Converged? Maximum Force 0.001958 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.030206 0.001800 NO RMS Displacement 0.007149 0.001200 NO Predicted change in Energy=-1.145767D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.412423 -0.724001 -0.158922 2 6 0 -2.021309 -0.761005 -0.102849 3 6 0 -1.272806 0.429360 0.011057 4 6 0 -1.949668 1.658434 0.043895 5 6 0 -3.354101 1.687076 -0.009796 6 6 0 -4.084302 0.504497 -0.104931 7 1 0 0.586215 -0.444809 -0.606973 8 1 0 -3.979973 -1.649480 -0.242617 9 1 0 -1.507417 -1.719740 -0.139939 10 6 0 0.208722 0.298929 0.123912 11 6 0 -1.208561 2.964533 0.118928 12 1 0 -3.875552 2.643123 0.022490 13 1 0 -5.171426 0.532645 -0.140522 14 1 0 -0.975840 3.250522 1.166381 15 8 0 0.001043 2.894266 -0.639270 16 8 0 1.608058 2.208929 1.237027 17 16 0 1.186019 1.821865 -0.114388 18 1 0 -1.751412 3.799873 -0.371590 19 1 0 0.455551 -0.114607 1.128470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392735 0.000000 3 C 2.436615 1.410744 0.000000 4 C 2.802996 2.424944 1.403511 0.000000 5 C 2.416389 2.788924 2.431887 1.405751 0.000000 6 C 1.401265 2.420214 2.814890 2.431128 1.393103 7 H 4.033336 2.674566 2.145249 3.358268 4.519695 8 H 1.088866 2.155293 3.422671 3.891853 3.402723 9 H 2.149628 1.088408 2.167134 3.411955 3.877315 10 C 3.773470 2.479500 1.491535 2.552117 3.826035 11 C 4.305751 3.819604 2.538280 1.503583 2.500362 12 H 3.403664 3.878404 3.416894 2.163123 1.089486 13 H 2.161849 3.405611 3.902932 3.417768 2.156958 14 H 4.846669 4.335470 3.062992 2.177856 3.079591 15 O 4.997433 4.211729 2.849803 2.408167 3.620848 16 O 5.979631 4.877303 3.601285 3.792627 5.142949 17 S 5.256337 4.118046 2.828538 3.143929 4.543324 18 H 4.823860 4.576754 3.425762 2.190364 2.676456 19 H 4.121888 2.840565 2.128786 3.178845 4.365222 6 7 8 9 10 6 C 0.000000 7 H 4.792385 0.000000 8 H 2.160893 4.736460 0.000000 9 H 3.404231 2.495368 2.475684 0.000000 10 C 4.304031 1.108982 4.634200 2.662663 0.000000 11 C 3.791012 3.920684 5.394493 4.700929 3.018966 12 H 2.152565 5.462501 4.302049 4.966792 4.710290 13 H 1.088071 5.858619 2.488303 4.300953 5.391711 14 H 4.338135 4.386374 5.917778 5.166483 3.346913 15 O 4.763040 3.390117 6.054044 4.879942 2.713180 16 O 6.091707 3.389223 6.950019 5.199679 2.616346 17 S 5.432479 2.395876 6.225283 4.449518 1.825165 18 H 4.046354 4.851519 5.888851 5.529857 4.042803 19 H 4.744979 1.771403 4.889743 2.835234 1.114035 11 12 13 14 15 11 C 0.000000 12 H 2.688019 0.000000 13 H 4.656790 2.481931 0.000000 14 H 1.110453 3.175806 5.166990 0.000000 15 O 1.429316 3.940684 5.707928 2.083649 0.000000 16 O 3.123207 5.633259 7.118214 2.786833 2.563723 17 S 2.663482 5.129590 6.486900 2.890512 1.682175 18 H 1.110445 2.450579 4.735469 1.807941 1.990698 19 H 3.642739 5.252306 5.804493 3.657104 3.519204 16 17 18 19 16 O 0.000000 17 S 1.467739 0.000000 18 H 4.050283 3.550658 0.000000 19 H 2.595936 2.414167 4.737512 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 -3.027450 -0.875227 -0.019521 2 6 0 -1.764821 -1.459942 -0.079424 3 6 0 -0.599736 -0.667229 -0.013219 4 6 0 -0.729734 0.726369 0.090845 5 6 0 -2.007699 1.308553 0.154122 6 6 0 -3.151608 0.514944 0.105200 7 1 0 0.711314 -2.175073 -0.794016 8 1 0 -3.919754 -1.497428 -0.067340 9 1 0 -1.677132 -2.540952 -0.170865 10 6 0 0.712659 -1.375854 -0.025193 11 6 0 0.471690 1.629958 0.120361 12 1 0 -2.103714 2.390287 0.241369 13 1 0 -4.138043 0.970815 0.160204 14 1 0 0.872663 1.754474 1.148380 15 8 0 1.497005 1.122237 -0.736313 16 8 0 2.829882 -0.223195 0.991670 17 16 0 2.193910 -0.352447 -0.324799 18 1 0 0.271007 2.632428 -0.313078 19 1 0 0.846200 -1.897163 0.950244 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3475812 0.6966412 0.5759153 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 341.5762840175 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000323 -0.000272 -0.000158 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780581369524E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9977 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 -0.000254401 0.000387780 -0.000016182 2 6 -0.000026861 0.000619323 0.000045677 3 6 0.001088174 -0.001246347 0.000089681 4 6 -0.000854902 0.001221220 0.000004428 5 6 0.000594063 -0.000226016 -0.000114129 6 6 0.000193523 -0.000462339 0.000025366 7 1 0.000238080 0.000228640 0.000272515 8 1 0.000008243 -0.000100995 0.000015648 9 1 0.000082876 -0.000094400 0.000045288 10 6 -0.002418851 -0.001552763 0.000241921 11 6 -0.000046880 -0.000552251 0.000376977 12 1 -0.000064157 0.000071057 -0.000040261 13 1 -0.000082401 0.000066635 -0.000041921 14 1 0.000073343 -0.000202737 -0.000426179 15 8 0.001504242 0.000276716 0.000134444 16 8 -0.000075193 -0.000169843 -0.000451344 17 16 0.000025748 0.002235112 -0.000493119 18 1 -0.000099184 -0.000485854 0.000290044 19 1 0.000114538 -0.000012938 0.000041146 ------------------------------------------------------------------- Cartesian Forces: Max 0.002418851 RMS 0.000644160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001962195 RMS 0.000326666 Search for a local minimum. Step number 25 out of a maximum of 111 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 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.39D-05 DEPred=-1.15D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 5.10D-02 DXNew= 3.3110D+00 1.5289D-01 Trust test= 1.21D+00 RLast= 5.10D-02 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 0 1 0 Eigenvalues --- 0.00042 0.00505 0.01749 0.01868 0.01942 Eigenvalues --- 0.02030 0.02067 0.02146 0.02160 0.02203 Eigenvalues --- 0.02301 0.05178 0.05815 0.07049 0.07208 Eigenvalues --- 0.08746 0.11219 0.12316 0.12519 0.13292 Eigenvalues --- 0.13863 0.15761 0.16000 0.16004 0.16043 Eigenvalues --- 0.18726 0.21373 0.22001 0.22738 0.24042 Eigenvalues --- 0.24654 0.30046 0.33536 0.33662 0.33684 Eigenvalues --- 0.33687 0.35524 0.36872 0.37238 0.38281 Eigenvalues --- 0.38339 0.40016 0.40477 0.41383 0.44337 Eigenvalues --- 0.46897 0.48419 0.49575 0.57426 0.73811 Eigenvalues --- 0.96628 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.60626991D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.90197 -2.58944 0.07073 0.00000 -0.38326 Iteration 1 RMS(Cart)= 0.05248403 RMS(Int)= 0.00170367 Iteration 2 RMS(Cart)= 0.00203609 RMS(Int)= 0.00038728 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00038728 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63189 0.00003 0.00063 0.00010 0.00080 2.63269 R2 2.64801 -0.00040 -0.00022 0.00045 0.00040 2.64841 R3 2.05766 0.00008 -0.00012 0.00009 -0.00003 2.05763 R4 2.66592 -0.00042 0.00028 -0.00029 -0.00012 2.66580 R5 2.05679 0.00012 -0.00081 -0.00017 -0.00098 2.05581 R6 2.65225 0.00052 -0.00105 -0.00001 -0.00134 2.65091 R7 2.81859 -0.00100 0.00145 -0.00051 0.00057 2.81917 R8 2.65648 -0.00043 0.00004 0.00011 0.00008 2.65657 R9 2.84136 -0.00027 0.00127 0.00013 0.00165 2.84301 R10 2.63258 0.00010 0.00046 0.00014 0.00071 2.63329 R11 2.05883 0.00009 -0.00080 -0.00005 -0.00085 2.05798 R12 2.05616 0.00009 -0.00025 0.00010 -0.00015 2.05600 R13 2.09567 -0.00025 0.00058 -0.00037 0.00020 2.09587 R14 3.44906 0.00196 -0.00087 0.00029 -0.00081 3.44825 R15 2.10522 0.00007 -0.00119 0.00052 -0.00067 2.10455 R16 2.09845 -0.00044 0.00012 -0.00068 -0.00056 2.09789 R17 2.70102 0.00043 0.00405 0.00075 0.00503 2.70604 R18 2.09844 -0.00045 -0.00212 -0.00024 -0.00235 2.09608 R19 3.17885 -0.00124 0.00138 0.00156 0.00319 3.18204 R20 2.77362 -0.00048 0.00119 0.00001 0.00119 2.77482 A1 2.09516 -0.00004 0.00074 0.00032 0.00107 2.09623 A2 2.09571 -0.00004 -0.00108 -0.00011 -0.00119 2.09451 A3 2.09231 0.00008 0.00034 -0.00021 0.00012 2.09243 A4 2.10690 0.00011 -0.00113 -0.00054 -0.00195 2.10495 A5 2.08706 -0.00002 -0.00099 0.00030 -0.00055 2.08650 A6 2.08920 -0.00009 0.00213 0.00023 0.00249 2.09169 A7 2.07708 -0.00005 0.00005 0.00025 0.00060 2.07768 A8 2.04804 0.00037 0.00079 0.00221 0.00409 2.05214 A9 2.15776 -0.00032 -0.00098 -0.00258 -0.00502 2.15274 A10 2.09296 -0.00017 0.00141 0.00045 0.00189 2.09485 A11 2.12252 -0.00005 -0.00235 -0.00298 -0.00621 2.11632 A12 2.06762 0.00022 0.00086 0.00248 0.00408 2.07171 A13 2.10479 0.00013 -0.00143 -0.00067 -0.00228 2.10251 A14 2.08854 -0.00004 0.00115 0.00019 0.00144 2.08998 A15 2.08986 -0.00009 0.00027 0.00048 0.00084 2.09070 A16 2.08924 0.00001 0.00025 0.00012 0.00043 2.08967 A17 2.09495 0.00006 0.00046 -0.00016 0.00027 2.09522 A18 2.09899 -0.00007 -0.00071 0.00004 -0.00070 2.09828 A19 1.92505 0.00027 0.00217 0.00279 0.00563 1.93068 A20 2.03646 0.00002 -0.00463 -0.00164 -0.00824 2.02822 A21 1.89733 0.00006 0.00109 -0.00109 0.00047 1.89780 A22 1.86636 -0.00024 0.00587 0.00099 0.00745 1.87382 A23 1.84411 -0.00007 -0.00607 -0.00193 -0.00820 1.83591 A24 1.88476 -0.00005 0.00127 0.00080 0.00266 1.88743 A25 1.95421 -0.00014 0.00170 0.00191 0.00355 1.95776 A26 1.92618 0.00070 -0.01196 -0.00484 -0.01725 1.90893 A27 1.97192 -0.00043 0.00419 0.00056 0.00484 1.97677 A28 1.91311 -0.00017 0.00072 0.00137 0.00210 1.91522 A29 1.90221 0.00015 0.00867 0.00126 0.00984 1.91205 A30 1.78889 -0.00012 -0.00362 -0.00041 -0.00380 1.78509 A31 2.05101 -0.00059 0.00247 0.00114 0.00315 2.05416 A32 1.76755 0.00022 0.00165 0.00210 0.00211 1.76966 A33 1.82740 -0.00025 -0.00414 -0.00292 -0.00701 1.82039 A34 1.89835 0.00001 -0.00278 -0.00018 -0.00250 1.89585 D1 0.00221 -0.00002 -0.00077 -0.00007 -0.00083 0.00138 D2 3.13582 -0.00004 -0.00088 -0.00152 -0.00237 3.13345 D3 -3.13709 0.00000 -0.00118 0.00069 -0.00050 -3.13759 D4 -0.00348 -0.00002 -0.00129 -0.00077 -0.00205 -0.00553 D5 0.01219 0.00000 0.00330 0.00220 0.00547 0.01766 D6 -3.13283 -0.00001 0.00261 0.00198 0.00458 -3.12825 D7 -3.13170 -0.00003 0.00370 0.00145 0.00515 -3.12655 D8 0.00647 -0.00003 0.00302 0.00123 0.00426 0.01073 D9 -0.01922 0.00002 -0.00402 -0.00280 -0.00678 -0.02600 D10 3.09686 -0.00005 -0.01026 -0.00783 -0.01805 3.07882 D11 3.13036 0.00005 -0.00390 -0.00134 -0.00522 3.12515 D12 -0.03674 -0.00003 -0.01014 -0.00637 -0.01649 -0.05322 D13 0.02188 0.00000 0.00630 0.00354 0.00979 0.03167 D14 -3.10636 -0.00006 0.01507 0.00867 0.02363 -3.08273 D15 -3.09250 0.00007 0.01293 0.00883 0.02160 -3.07090 D16 0.06244 0.00001 0.02170 0.01395 0.03544 0.09788 D17 0.77045 0.00009 -0.06104 -0.04500 -0.10592 0.66454 D18 2.90391 -0.00001 -0.05481 -0.04259 -0.09745 2.80646 D19 -1.24385 -0.00001 -0.05557 -0.04359 -0.09944 -1.34328 D20 -2.39793 0.00001 -0.06758 -0.05023 -0.11761 -2.51555 D21 -0.26448 -0.00009 -0.06135 -0.04782 -0.10914 -0.37362 D22 1.87095 -0.00009 -0.06211 -0.04882 -0.11113 1.75982 D23 -0.00779 -0.00002 -0.00385 -0.00145 -0.00524 -0.01304 D24 3.13469 0.00001 -0.00303 -0.00206 -0.00505 3.12964 D25 3.12086 0.00003 -0.01236 -0.00645 -0.01881 3.10205 D26 -0.01984 0.00006 -0.01154 -0.00706 -0.01862 -0.03846 D27 -1.50802 0.00013 0.02302 0.01603 0.03911 -1.46891 D28 0.62821 0.00032 0.01657 0.01566 0.03203 0.66024 D29 2.61938 0.00036 0.00703 0.01244 0.01937 2.63875 D30 1.64674 0.00008 0.03166 0.02110 0.05279 1.69952 D31 -2.50022 0.00027 0.02522 0.02073 0.04570 -2.45451 D32 -0.50904 0.00031 0.01567 0.01751 0.03305 -0.47599 D33 -0.00941 0.00003 -0.00099 -0.00144 -0.00245 -0.01186 D34 3.13561 0.00003 -0.00031 -0.00123 -0.00156 3.13405 D35 3.13128 -0.00001 -0.00181 -0.00084 -0.00264 3.12864 D36 -0.00688 0.00000 -0.00113 -0.00062 -0.00175 -0.00863 D37 -0.14693 0.00000 0.05415 0.04620 0.10022 -0.04671 D38 1.82610 0.00000 0.05039 0.04582 0.09598 1.92208 D39 2.01686 0.00017 0.05852 0.04953 0.10786 2.12471 D40 -2.29330 0.00017 0.05476 0.04916 0.10362 -2.18968 D41 -2.28889 -0.00006 0.05497 0.04816 0.10329 -2.18560 D42 -0.31586 -0.00005 0.05120 0.04779 0.09905 -0.21681 D43 -1.13401 -0.00003 -0.01492 -0.00812 -0.02275 -1.15676 D44 1.02617 0.00016 -0.02040 -0.00804 -0.02842 0.99775 D45 3.04454 0.00020 -0.01203 -0.00624 -0.01823 3.02632 D46 0.85359 -0.00044 -0.01744 -0.02127 -0.03931 0.81428 D47 -1.06525 -0.00025 -0.01264 -0.01889 -0.03162 -1.09687 Item Value Threshold Converged? Maximum Force 0.001962 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.232010 0.001800 NO RMS Displacement 0.052668 0.001200 NO Predicted change in Energy=-4.488724D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.413026 -0.723505 -0.194339 2 6 0 -2.021976 -0.760202 -0.127058 3 6 0 -1.278361 0.429650 0.018942 4 6 0 -1.957774 1.656116 0.063976 5 6 0 -3.361926 1.685117 0.002551 6 6 0 -4.088382 0.502189 -0.118793 7 1 0 0.591961 -0.502972 -0.484199 8 1 0 -3.977512 -1.648207 -0.303332 9 1 0 -1.507409 -1.717296 -0.178947 10 6 0 0.201024 0.305879 0.166191 11 6 0 -1.210980 2.959747 0.142899 12 1 0 -3.885242 2.639042 0.049141 13 1 0 -5.175308 0.528673 -0.158926 14 1 0 -0.933871 3.221360 1.185594 15 8 0 -0.031703 2.881347 -0.665627 16 8 0 1.683716 2.227987 1.123570 17 16 0 1.174621 1.807958 -0.188113 18 1 0 -1.758079 3.806659 -0.319428 19 1 0 0.431044 -0.019134 1.206261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393159 0.000000 3 C 2.435580 1.410683 0.000000 4 C 2.801265 2.424707 1.402800 0.000000 5 C 2.417197 2.791388 2.432634 1.405795 0.000000 6 C 1.401478 2.421514 2.814329 2.429906 1.393478 7 H 4.021514 2.650733 2.149660 3.385750 4.545094 8 H 1.088851 2.154935 3.421515 3.890091 3.403463 9 H 2.149240 1.087889 2.168179 3.412001 3.879251 10 C 3.775045 2.482791 1.491838 2.548331 3.824093 11 C 4.304542 3.816885 2.534028 1.504455 2.504186 12 H 3.404261 3.880420 3.417331 2.163677 1.089037 13 H 2.162139 3.406716 3.902260 3.416627 2.156801 14 H 4.859258 4.331266 3.045225 2.180916 3.107263 15 O 4.964919 4.184748 2.834362 2.396510 3.601085 16 O 6.035310 4.921940 3.637048 3.835391 5.197105 17 S 5.239738 4.100903 2.821299 3.146188 4.542214 18 H 4.824613 4.578522 3.427654 2.193562 2.678980 19 H 4.151469 2.888638 2.129131 3.133325 4.328974 6 7 8 9 10 6 C 0.000000 7 H 4.800987 0.000000 8 H 2.161145 4.714272 0.000000 9 H 3.404578 2.444405 2.474197 0.000000 10 C 4.303342 1.109089 4.636708 2.670412 0.000000 11 C 3.793088 3.954020 5.393149 4.697466 3.006212 12 H 2.153046 5.495638 4.302703 4.968279 4.706901 13 H 1.087989 5.867835 2.488850 4.300961 5.390759 14 H 4.364202 4.357409 5.932397 5.155700 3.290470 15 O 4.734560 3.446083 6.018100 4.854079 2.716453 16 O 6.151338 3.351863 7.007883 5.238806 2.609492 17 S 5.423010 2.401574 6.205065 4.429536 1.824737 18 H 4.048467 4.911492 5.889117 5.531424 4.040962 19 H 4.738434 1.765686 4.936407 2.925774 1.113682 11 12 13 14 15 11 C 0.000000 12 H 2.695054 0.000000 13 H 4.660163 2.482180 0.000000 14 H 1.110154 3.215775 5.200778 0.000000 15 O 1.431977 3.926750 5.678776 2.087231 0.000000 16 O 3.142683 5.686533 7.181830 2.800428 2.563351 17 S 2.669696 5.133147 6.477578 2.886262 1.683865 18 H 1.109200 2.454383 4.737975 1.813005 1.989078 19 H 3.563806 5.199534 5.796121 3.516280 3.482943 16 17 18 19 16 O 0.000000 17 S 1.468370 0.000000 18 H 4.052210 3.551447 0.000000 19 H 2.574019 2.415668 4.664406 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 -3.024350 -0.881923 -0.051066 2 6 0 -1.758731 -1.463333 -0.083678 3 6 0 -0.599322 -0.666135 0.017676 4 6 0 -0.737009 0.726112 0.120329 5 6 0 -2.017306 1.305380 0.159661 6 6 0 -3.156704 0.506958 0.081724 7 1 0 0.717502 -2.239090 -0.624839 8 1 0 -3.912804 -1.506888 -0.126333 9 1 0 -1.666667 -2.543087 -0.179370 10 6 0 0.718072 -1.365019 0.057860 11 6 0 0.465877 1.629008 0.155403 12 1 0 -2.118974 2.385835 0.250669 13 1 0 -4.145702 0.958807 0.119596 14 1 0 0.888452 1.724394 1.177545 15 8 0 1.465861 1.122919 -0.735923 16 8 0 2.894439 -0.212786 0.921130 17 16 0 2.179865 -0.353448 -0.353903 18 1 0 0.268330 2.638215 -0.260289 19 1 0 0.866451 -1.790361 1.076367 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3676260 0.6948633 0.5742626 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 341.5389524768 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001535 -0.001963 -0.001509 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) = -0.781224180924E-01 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 0.9977 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 -0.000084868 0.000449189 -0.000040133 2 6 -0.000568037 0.001032036 0.000193977 3 6 0.001947257 -0.002646885 0.000403466 4 6 -0.001854251 0.002885095 0.000033292 5 6 0.000886650 -0.000903365 -0.000206922 6 6 0.000399139 -0.000335936 0.000061432 7 1 0.000296034 0.000785324 0.000132310 8 1 -0.000071727 -0.000082770 0.000039787 9 1 0.000282367 -0.000175930 0.000052697 10 6 -0.003417586 -0.002042435 0.000037852 11 6 0.001635147 -0.002419791 -0.000345597 12 1 -0.000057578 0.000214934 -0.000087963 13 1 -0.000121196 0.000004243 -0.000078646 14 1 -0.000232090 0.000132112 -0.000837070 15 8 0.002047530 0.000332802 0.000932160 16 8 -0.000059626 -0.000289798 -0.000778388 17 16 -0.000396880 0.003301937 -0.000773797 18 1 -0.000625391 -0.000245040 0.000760584 19 1 -0.000004894 0.000004278 0.000500960 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417586 RMS 0.001118319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002621145 RMS 0.000542924 Search for a local minimum. Step number 26 out of a maximum of 111 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 22 23 24 25 26 DE= -6.43D-05 DEPred=-4.49D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 3.3110D+00 1.1571D+00 Trust test= 1.43D+00 RLast= 3.86D-01 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 0 1 0 Eigenvalues --- 0.00028 0.00514 0.01783 0.01877 0.01952 Eigenvalues --- 0.02037 0.02070 0.02147 0.02161 0.02205 Eigenvalues --- 0.02301 0.05218 0.06204 0.07196 0.07303 Eigenvalues --- 0.08730 0.11041 0.12282 0.12448 0.13352 Eigenvalues --- 0.13840 0.15766 0.16000 0.16005 0.16054 Eigenvalues --- 0.18657 0.21472 0.22002 0.22806 0.24007 Eigenvalues --- 0.24602 0.29868 0.33472 0.33662 0.33686 Eigenvalues --- 0.33690 0.35259 0.37081 0.37241 0.38272 Eigenvalues --- 0.38340 0.40032 0.40536 0.41376 0.44264 Eigenvalues --- 0.46864 0.48412 0.49290 0.57669 0.84943 Eigenvalues --- 1.13407 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-3.19123596D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29621 0.64776 -0.10928 -0.62910 -0.20559 Iteration 1 RMS(Cart)= 0.04870522 RMS(Int)= 0.00151206 Iteration 2 RMS(Cart)= 0.00177355 RMS(Int)= 0.00046992 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00046991 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63269 -0.00016 0.00065 0.00013 0.00086 2.63354 R2 2.64841 -0.00054 -0.00010 -0.00007 0.00003 2.64844 R3 2.05763 0.00010 -0.00003 0.00000 -0.00004 2.05759 R4 2.66580 -0.00062 -0.00009 -0.00021 -0.00043 2.66538 R5 2.05581 0.00029 -0.00062 -0.00018 -0.00080 2.05501 R6 2.65091 0.00109 -0.00037 -0.00004 -0.00075 2.65016 R7 2.81917 -0.00163 0.00047 -0.00041 -0.00038 2.81878 R8 2.65657 -0.00079 0.00015 -0.00051 -0.00043 2.65614 R9 2.84301 -0.00063 0.00095 0.00011 0.00138 2.84439 R10 2.63329 -0.00007 0.00056 0.00006 0.00076 2.63405 R11 2.05798 0.00021 -0.00053 -0.00021 -0.00075 2.05724 R12 2.05600 0.00012 -0.00011 -0.00005 -0.00016 2.05584 R13 2.09587 -0.00055 0.00010 -0.00023 -0.00013 2.09574 R14 3.44825 0.00262 0.00209 -0.00046 0.00133 3.44958 R15 2.10455 0.00047 -0.00128 0.00055 -0.00073 2.10383 R16 2.09789 -0.00081 -0.00017 -0.00065 -0.00082 2.09707 R17 2.70604 -0.00014 0.00386 0.00092 0.00509 2.71114 R18 2.09608 -0.00020 -0.00191 -0.00029 -0.00219 2.09389 R19 3.18204 -0.00231 -0.00140 0.00174 0.00062 3.18266 R20 2.77482 -0.00080 0.00081 0.00023 0.00104 2.77585 A1 2.09623 -0.00006 0.00058 0.00040 0.00099 2.09723 A2 2.09451 0.00005 -0.00099 -0.00014 -0.00114 2.09338 A3 2.09243 0.00001 0.00040 -0.00025 0.00015 2.09258 A4 2.10495 0.00016 -0.00077 -0.00091 -0.00201 2.10294 A5 2.08650 0.00009 -0.00072 0.00020 -0.00036 2.08615 A6 2.09169 -0.00026 0.00148 0.00072 0.00236 2.09405 A7 2.07768 -0.00007 0.00001 0.00039 0.00077 2.07844 A8 2.05214 0.00087 0.00103 0.00362 0.00597 2.05811 A9 2.15274 -0.00080 -0.00116 -0.00415 -0.00706 2.14569 A10 2.09485 -0.00037 0.00104 0.00050 0.00156 2.09641 A11 2.11632 -0.00034 -0.00144 -0.00388 -0.00635 2.10997 A12 2.07171 0.00071 0.00031 0.00325 0.00445 2.07615 A13 2.10251 0.00026 -0.00111 -0.00082 -0.00214 2.10036 A14 2.08998 -0.00018 0.00105 0.00029 0.00144 2.09142 A15 2.09070 -0.00008 0.00006 0.00053 0.00070 2.09140 A16 2.08967 0.00008 0.00014 0.00035 0.00057 2.09024 A17 2.09522 -0.00004 0.00053 -0.00026 0.00024 2.09546 A18 2.09828 -0.00003 -0.00068 -0.00010 -0.00081 2.09747 A19 1.93068 0.00029 0.00242 0.00339 0.00666 1.93734 A20 2.02822 0.00038 -0.00455 -0.00352 -0.01044 2.01779 A21 1.89780 -0.00013 0.00203 -0.00047 0.00209 1.89989 A22 1.87382 -0.00057 0.00451 0.00189 0.00719 1.88100 A23 1.83591 0.00016 -0.00484 -0.00250 -0.00758 1.82833 A24 1.88743 -0.00017 0.00022 0.00122 0.00211 1.88953 A25 1.95776 -0.00011 0.00120 0.00198 0.00306 1.96082 A26 1.90893 0.00146 -0.00857 -0.00557 -0.01465 1.89428 A27 1.97677 -0.00085 0.00283 0.00107 0.00399 1.98076 A28 1.91522 -0.00032 -0.00020 0.00135 0.00117 1.91639 A29 1.91205 -0.00015 0.00768 0.00130 0.00886 1.92092 A30 1.78509 0.00000 -0.00332 -0.00040 -0.00347 1.78162 A31 2.05416 -0.00079 0.00296 0.00231 0.00472 2.05888 A32 1.76966 0.00017 0.00109 0.00154 0.00056 1.77023 A33 1.82039 -0.00026 -0.00375 -0.00318 -0.00686 1.81353 A34 1.89585 0.00004 -0.00111 -0.00038 -0.00093 1.89492 D1 0.00138 -0.00002 -0.00034 -0.00052 -0.00085 0.00052 D2 3.13345 -0.00005 -0.00137 0.00014 -0.00121 3.13223 D3 -3.13759 0.00002 -0.00006 -0.00099 -0.00107 -3.13866 D4 -0.00553 -0.00002 -0.00110 -0.00034 -0.00143 -0.00695 D5 0.01766 0.00000 0.00272 0.00184 0.00454 0.02220 D6 -3.12825 -0.00003 0.00245 0.00112 0.00356 -3.12469 D7 -3.12655 -0.00003 0.00244 0.00231 0.00475 -3.12180 D8 0.01073 -0.00006 0.00217 0.00159 0.00377 0.01449 D9 -0.02600 0.00001 -0.00348 -0.00204 -0.00549 -0.03149 D10 3.07882 -0.00006 -0.00780 -0.00632 -0.01409 3.06473 D11 3.12515 0.00005 -0.00243 -0.00270 -0.00511 3.12003 D12 -0.05322 -0.00003 -0.00675 -0.00697 -0.01371 -0.06693 D13 0.03167 0.00002 0.00494 0.00331 0.00821 0.03988 D14 -3.08273 -0.00003 0.01124 0.00914 0.02029 -3.06244 D15 -3.07090 0.00006 0.00949 0.00766 0.01697 -3.05394 D16 0.09788 0.00001 0.01579 0.01349 0.02904 0.12692 D17 0.66454 0.00034 -0.04488 -0.05216 -0.09687 0.56766 D18 2.80646 0.00011 -0.04023 -0.04949 -0.08968 2.71678 D19 -1.34328 0.00006 -0.04156 -0.05075 -0.09263 -1.43592 D20 -2.51555 0.00029 -0.04938 -0.05652 -0.10563 -2.62118 D21 -0.37362 0.00005 -0.04473 -0.05385 -0.09844 -0.47206 D22 1.75982 0.00000 -0.04606 -0.05511 -0.10139 1.65843 D23 -0.01304 -0.00004 -0.00262 -0.00202 -0.00459 -0.01763 D24 3.12964 0.00004 -0.00312 -0.00076 -0.00384 3.12580 D25 3.10205 -0.00001 -0.00876 -0.00781 -0.01659 3.08546 D26 -0.03846 0.00007 -0.00925 -0.00655 -0.01584 -0.05430 D27 -1.46891 -0.00010 0.01617 0.01902 0.03527 -1.43364 D28 0.66024 0.00044 0.01065 0.01817 0.02859 0.68883 D29 2.63875 0.00086 0.00283 0.01484 0.01755 2.65630 D30 1.69952 -0.00013 0.02238 0.02482 0.04725 1.74677 D31 -2.45451 0.00041 0.01685 0.02397 0.04057 -2.41394 D32 -0.47599 0.00083 0.00904 0.02063 0.02952 -0.44647 D33 -0.01186 0.00004 -0.00124 -0.00057 -0.00183 -0.01369 D34 3.13405 0.00006 -0.00098 0.00015 -0.00084 3.13321 D35 3.12864 -0.00005 -0.00075 -0.00183 -0.00258 3.12607 D36 -0.00863 -0.00002 -0.00048 -0.00111 -0.00159 -0.01022 D37 -0.04671 0.00003 0.04022 0.05464 0.09466 0.04795 D38 1.92208 0.00006 0.03819 0.05374 0.09163 2.01371 D39 2.12471 0.00023 0.04386 0.05815 0.10178 2.22649 D40 -2.18968 0.00026 0.04183 0.05725 0.09875 -2.09093 D41 -2.18560 0.00006 0.04058 0.05677 0.09755 -2.08806 D42 -0.21681 0.00009 0.03855 0.05587 0.09452 -0.12230 D43 -1.15676 -0.00013 -0.00880 -0.00648 -0.01491 -1.17167 D44 0.99775 0.00049 -0.01322 -0.00679 -0.01995 0.97780 D45 3.02632 0.00018 -0.00620 -0.00495 -0.01110 3.01522 D46 0.81428 -0.00070 -0.01459 -0.02807 -0.04336 0.77091 D47 -1.09687 -0.00050 -0.01053 -0.02508 -0.03571 -1.13258 Item Value Threshold Converged? Maximum Force 0.002621 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.223336 0.001800 NO RMS Displacement 0.048903 0.001200 NO Predicted change in Energy=-3.685469D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.413130 -0.722825 -0.226156 2 6 0 -2.022243 -0.759630 -0.147204 3 6 0 -1.283671 0.429184 0.027789 4 6 0 -1.965449 1.653463 0.083037 5 6 0 -3.368964 1.682867 0.013053 6 6 0 -4.091645 0.499902 -0.132635 7 1 0 0.596171 -0.546400 -0.366014 8 1 0 -3.974570 -1.646300 -0.358568 9 1 0 -1.506836 -1.714986 -0.212227 10 6 0 0.192914 0.314386 0.205263 11 6 0 -1.212618 2.954162 0.166760 12 1 0 -3.894233 2.634630 0.071219 13 1 0 -5.178283 0.525059 -0.178674 14 1 0 -0.897290 3.193178 1.203544 15 8 0 -0.060749 2.869991 -0.684354 16 8 0 1.753295 2.236202 1.011982 17 16 0 1.160372 1.791928 -0.256397 18 1 0 -1.761939 3.811323 -0.270584 19 1 0 0.409683 0.074277 1.270529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393612 0.000000 3 C 2.434381 1.410457 0.000000 4 C 2.799665 2.424717 1.402403 0.000000 5 C 2.417960 2.793767 2.433185 1.405567 0.000000 6 C 1.401496 2.422614 2.813442 2.428565 1.393879 7 H 4.015617 2.636179 2.154217 3.406309 4.564606 8 H 1.088831 2.154632 3.420211 3.888447 3.404147 9 H 2.149077 1.087464 2.169072 3.412324 3.881195 10 C 3.776968 2.486899 1.491636 2.542951 3.820558 11 C 4.303123 3.813963 2.529797 1.505185 2.507916 12 H 3.404761 3.882403 3.417735 2.164032 1.088643 13 H 2.162229 3.407639 3.901259 3.415273 2.156598 14 H 4.869145 4.326052 3.028424 2.183397 3.131690 15 O 4.935254 4.160546 2.821387 2.386779 3.583285 16 O 6.081182 4.957158 3.668394 3.877058 5.248008 17 S 5.219369 4.080614 2.812681 3.147244 4.538654 18 H 4.825651 4.580021 3.428795 2.196093 2.682033 19 H 4.182026 2.935922 2.130214 3.089534 4.294996 6 7 8 9 10 6 C 0.000000 7 H 4.808829 0.000000 8 H 2.161235 4.701224 0.000000 9 H 3.404893 2.410785 2.473023 0.000000 10 C 4.301865 1.109020 4.640056 2.679888 0.000000 11 C 3.794973 3.976116 5.391530 4.693734 2.990889 12 H 2.153507 5.520313 4.303200 4.969825 4.701731 13 H 1.087904 5.876006 2.489194 4.300982 5.389022 14 H 4.386686 4.321849 5.943937 5.144514 3.236132 15 O 4.708486 3.493510 5.985066 4.830744 2.717882 16 O 6.203887 3.313712 7.054124 5.266786 2.603644 17 S 5.410021 2.407927 6.180572 4.406177 1.825441 18 H 4.051181 4.955758 5.889747 5.532501 4.034408 19 H 4.734130 1.760197 4.983575 3.012155 1.113298 11 12 13 14 15 11 C 0.000000 12 H 2.702274 0.000000 13 H 4.663300 2.482241 0.000000 14 H 1.109721 3.252046 5.230324 0.000000 15 O 1.434672 3.914318 5.651865 2.090074 0.000000 16 O 3.166466 5.739194 7.238263 2.824553 2.563201 17 S 2.675992 5.134833 6.464483 2.885983 1.684192 18 H 1.108039 2.459291 4.741243 1.817354 1.987803 19 H 3.484811 5.149510 5.790403 3.382338 3.443674 16 17 18 19 16 O 0.000000 17 S 1.468919 0.000000 18 H 4.059908 3.552191 0.000000 19 H 2.558527 2.417718 4.588735 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 -3.018868 -0.889840 -0.080869 2 6 0 -1.750506 -1.467230 -0.086511 3 6 0 -0.598299 -0.664777 0.047192 4 6 0 -0.744283 0.726388 0.147602 5 6 0 -2.026650 1.301642 0.162937 6 6 0 -3.160370 0.497608 0.057540 7 1 0 0.727417 -2.284296 -0.462989 8 1 0 -3.902423 -1.518064 -0.181958 9 1 0 -1.653054 -2.545765 -0.185728 10 6 0 0.723780 -1.349959 0.134445 11 6 0 0.459700 1.628736 0.189698 12 1 0 -2.134943 2.380889 0.255896 13 1 0 -4.151835 0.944970 0.077550 14 1 0 0.899364 1.698487 1.206218 15 8 0 1.439133 1.125514 -0.729953 16 8 0 2.951795 -0.209290 0.851234 17 16 0 2.164263 -0.353817 -0.380281 18 1 0 0.265348 2.643424 -0.210784 19 1 0 0.887481 -1.683756 1.183833 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3846505 0.6936876 0.5732496 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 341.5255836383 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001051 -0.001688 -0.001505 Ang= 0.29 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) = -0.781620603103E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9977 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 0.000080271 0.000429631 -0.000083025 2 6 -0.000933156 0.001402441 0.000287155 3 6 0.002578485 -0.003872855 0.000724374 4 6 -0.002610022 0.004267153 0.000114478 5 6 0.001069413 -0.001409026 -0.000336727 6 6 0.000500291 -0.000191129 0.000104199 7 1 0.000273222 0.001233031 -0.000107993 8 1 -0.000147659 -0.000080189 0.000076484 9 1 0.000458504 -0.000224670 0.000087726 10 6 -0.003955362 -0.002308769 -0.000100444 11 6 0.003057543 -0.004032617 -0.001209298 12 1 -0.000057615 0.000344210 -0.000107361 13 1 -0.000174883 -0.000050645 -0.000103181 14 1 -0.000514632 0.000454016 -0.001112941 15 8 0.002199324 0.000599935 0.001507952 16 8 -0.000081786 -0.000400574 -0.001149987 17 16 -0.000571946 0.003746785 -0.000625681 18 1 -0.001050689 0.000008093 0.001187264 19 1 -0.000119302 0.000085178 0.000847004 ------------------------------------------------------------------- Cartesian Forces: Max 0.004267153 RMS 0.001525736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002907276 RMS 0.000712926 Search for a local minimum. Step number 27 out of a maximum of 111 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 26 27 DE= -3.96D-05 DEPred=-3.69D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.57D-01 DXNew= 3.3110D+00 1.0719D+00 Trust test= 1.08D+00 RLast= 3.57D-01 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 0 1 0 Eigenvalues --- 0.00035 0.00524 0.01764 0.01878 0.01950 Eigenvalues --- 0.02036 0.02076 0.02147 0.02161 0.02204 Eigenvalues --- 0.02305 0.05251 0.06394 0.07283 0.07502 Eigenvalues --- 0.08711 0.10835 0.12240 0.12377 0.13330 Eigenvalues --- 0.13867 0.15771 0.16000 0.16005 0.16065 Eigenvalues --- 0.18613 0.21542 0.22002 0.22838 0.23971 Eigenvalues --- 0.24526 0.29647 0.33420 0.33662 0.33686 Eigenvalues --- 0.33691 0.35080 0.37132 0.37245 0.38302 Eigenvalues --- 0.38335 0.40034 0.40528 0.41436 0.44165 Eigenvalues --- 0.46840 0.48338 0.48793 0.57709 0.83486 Eigenvalues --- 1.09433 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-5.45110455D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.97132 -8.17964 9.21827 -4.61015 0.60020 Iteration 1 RMS(Cart)= 0.09293828 RMS(Int)= 0.00573391 Iteration 2 RMS(Cart)= 0.00650186 RMS(Int)= 0.00229828 Iteration 3 RMS(Cart)= 0.00002525 RMS(Int)= 0.00229815 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00229815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63354 -0.00028 -0.00045 0.00075 -0.00008 2.63346 R2 2.64844 -0.00054 -0.00311 0.00133 -0.00280 2.64564 R3 2.05759 0.00013 -0.00004 0.00038 0.00034 2.05794 R4 2.66538 -0.00087 -0.00088 -0.00157 -0.00181 2.66357 R5 2.05501 0.00041 0.00194 -0.00016 0.00178 2.05679 R6 2.65016 0.00160 0.00404 0.00038 0.00599 2.65615 R7 2.81878 -0.00208 -0.00319 -0.00110 -0.00223 2.81656 R8 2.65614 -0.00099 -0.00249 0.00113 -0.00098 2.65515 R9 2.84439 -0.00093 -0.00318 0.00023 -0.00445 2.83993 R10 2.63405 -0.00015 -0.00042 0.00109 0.00002 2.63407 R11 2.05724 0.00032 0.00135 0.00033 0.00168 2.05891 R12 2.05584 0.00018 0.00008 0.00055 0.00063 2.05647 R13 2.09574 -0.00080 -0.00052 -0.00053 -0.00104 2.09470 R14 3.44958 0.00291 0.00709 0.00064 0.00924 3.45882 R15 2.10383 0.00077 -0.00020 -0.00043 -0.00063 2.10320 R16 2.09707 -0.00109 0.00062 -0.00022 0.00040 2.09747 R17 2.71114 -0.00069 -0.00585 0.00019 -0.00723 2.70391 R18 2.09389 0.00006 0.00255 -0.00037 0.00218 2.09607 R19 3.18266 -0.00280 -0.00987 0.00401 -0.00711 3.17555 R20 2.77585 -0.00115 -0.00201 -0.00107 -0.00308 2.77278 A1 2.09723 -0.00007 -0.00193 0.00011 -0.00192 2.09531 A2 2.09338 0.00012 0.00114 -0.00044 0.00074 2.09412 A3 2.09258 -0.00005 0.00080 0.00033 0.00118 2.09376 A4 2.10294 0.00021 0.00309 0.00003 0.00472 2.10767 A5 2.08615 0.00021 0.00020 0.00054 -0.00005 2.08610 A6 2.09405 -0.00042 -0.00323 -0.00063 -0.00466 2.08939 A7 2.07844 -0.00007 -0.00091 0.00050 -0.00222 2.07623 A8 2.05811 0.00120 -0.00219 0.00041 -0.00818 2.04992 A9 2.14569 -0.00114 0.00372 -0.00091 0.01122 2.15690 A10 2.09641 -0.00052 -0.00370 0.00018 -0.00367 2.09274 A11 2.10997 -0.00061 0.01037 -0.00144 0.01386 2.12383 A12 2.07615 0.00114 -0.00653 0.00126 -0.00960 2.06656 A13 2.10036 0.00034 0.00414 -0.00057 0.00462 2.10499 A14 2.09142 -0.00028 -0.00162 0.00053 -0.00162 2.08980 A15 2.09140 -0.00006 -0.00252 0.00005 -0.00300 2.08840 A16 2.09024 0.00011 -0.00028 -0.00032 -0.00098 2.08926 A17 2.09546 -0.00012 0.00036 0.00046 0.00101 2.09647 A18 2.09747 0.00001 -0.00008 -0.00013 -0.00003 2.09745 A19 1.93734 0.00022 -0.00740 0.00028 -0.01098 1.92636 A20 2.01779 0.00073 0.00705 -0.00094 0.01786 2.03564 A21 1.89989 -0.00028 0.00673 0.00067 0.00446 1.90435 A22 1.88100 -0.00079 -0.01167 0.00120 -0.01420 1.86681 A23 1.82833 0.00038 0.01216 -0.00100 0.01233 1.84066 A24 1.88953 -0.00030 -0.00613 -0.00025 -0.00985 1.87968 A25 1.96082 -0.00007 -0.00830 -0.00033 -0.00831 1.95251 A26 1.89428 0.00206 0.03325 -0.00071 0.03516 1.92944 A27 1.98076 -0.00115 -0.00894 0.00014 -0.00951 1.97125 A28 1.91639 -0.00043 -0.00732 -0.00001 -0.00766 1.90873 A29 1.92092 -0.00042 -0.01414 0.00121 -0.01248 1.90844 A30 1.78162 0.00010 0.00584 -0.00034 0.00436 1.78598 A31 2.05888 -0.00094 -0.00391 -0.00125 -0.00224 2.05664 A32 1.77023 0.00007 -0.00705 0.00034 0.00364 1.77387 A33 1.81353 -0.00016 0.01219 0.00085 0.01256 1.82609 A34 1.89492 0.00008 0.00437 0.00058 0.00244 1.89736 D1 0.00052 -0.00001 0.00098 0.00182 0.00280 0.00332 D2 3.13223 -0.00008 0.00857 -0.00469 0.00384 3.13607 D3 -3.13866 0.00005 -0.00244 0.00544 0.00304 -3.13562 D4 -0.00695 -0.00002 0.00515 -0.00107 0.00407 -0.00288 D5 0.02220 0.00001 -0.01289 0.00106 -0.01179 0.01042 D6 -3.12469 -0.00003 -0.01215 0.00249 -0.00961 -3.13431 D7 -3.12180 -0.00005 -0.00948 -0.00256 -0.01203 -3.13382 D8 0.01449 -0.00009 -0.00873 -0.00114 -0.00985 0.00464 D9 -0.03149 -0.00002 0.01668 -0.00276 0.01378 -0.01771 D10 3.06473 -0.00007 0.04490 -0.00265 0.04231 3.10704 D11 3.12003 0.00005 0.00907 0.00377 0.01272 3.13275 D12 -0.06693 -0.00001 0.03729 0.00388 0.04125 -0.02569 D13 0.03988 0.00004 -0.02245 0.00085 -0.02146 0.01842 D14 -3.06244 0.00000 -0.05023 0.00087 -0.04892 -3.11137 D15 -3.05394 0.00003 -0.05274 0.00070 -0.05129 -3.10523 D16 0.12692 -0.00001 -0.08053 0.00071 -0.07876 0.04817 D17 0.56766 0.00057 0.20000 -0.01283 0.18624 0.75390 D18 2.71678 0.00025 0.18320 -0.01171 0.17164 2.88842 D19 -1.43592 0.00015 0.18562 -0.01217 0.17491 -1.26101 D20 -2.62118 0.00054 0.22974 -0.01268 0.21579 -2.40538 D21 -0.47206 0.00022 0.21294 -0.01155 0.20120 -0.27086 D22 1.65843 0.00012 0.21536 -0.01201 0.20447 1.86289 D23 -0.01763 -0.00005 0.01082 0.00203 0.01265 -0.00497 D24 3.12580 0.00006 0.01370 -0.00345 0.01007 3.13588 D25 3.08546 -0.00004 0.03761 0.00196 0.03975 3.12520 D26 -0.05430 0.00006 0.04049 -0.00353 0.03717 -0.01713 D27 -1.43364 -0.00030 -0.06517 0.00808 -0.05751 -1.49115 D28 0.68883 0.00053 -0.05652 0.00736 -0.04823 0.64060 D29 2.65630 0.00128 -0.03355 0.00659 -0.02649 2.62981 D30 1.74677 -0.00031 -0.09250 0.00812 -0.08470 1.66207 D31 -2.41394 0.00052 -0.08385 0.00739 -0.07542 -2.48936 D32 -0.44647 0.00127 -0.06089 0.00662 -0.05368 -0.50015 D33 -0.01369 0.00003 0.00703 -0.00298 0.00409 -0.00960 D34 3.13321 0.00007 0.00627 -0.00440 0.00191 3.13513 D35 3.12607 -0.00008 0.00415 0.00251 0.00667 3.13274 D36 -0.01022 -0.00004 0.00339 0.00108 0.00449 -0.00572 D37 0.04795 0.00007 -0.18416 0.01309 -0.17085 -0.12290 D38 2.01371 0.00013 -0.17796 0.01411 -0.16276 1.85095 D39 2.22649 0.00026 -0.19869 0.01375 -0.18410 2.04240 D40 -2.09093 0.00032 -0.19250 0.01477 -0.17601 -2.26694 D41 -2.08806 0.00016 -0.19321 0.01306 -0.18143 -2.26948 D42 -0.12230 0.00022 -0.18702 0.01408 -0.17334 -0.29563 D43 -1.17167 -0.00020 0.05402 -0.00167 0.05063 -1.12104 D44 0.97780 0.00077 0.06122 -0.00255 0.05840 1.03620 D45 3.01522 0.00016 0.04496 -0.00134 0.04317 3.05839 D46 0.77091 -0.00086 0.05844 -0.00793 0.05388 0.82479 D47 -1.13258 -0.00075 0.04650 -0.00921 0.03758 -1.09500 Item Value Threshold Converged? Maximum Force 0.002907 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.431877 0.001800 NO RMS Displacement 0.093585 0.001200 NO Predicted change in Energy=-2.525545D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.414611 -0.723929 -0.161132 2 6 0 -2.023032 -0.761482 -0.096853 3 6 0 -1.274389 0.427135 0.018974 4 6 0 -1.952064 1.658228 0.047330 5 6 0 -3.355344 1.687035 -0.016958 6 6 0 -4.085732 0.503872 -0.114871 7 1 0 0.582393 -0.453996 -0.594553 8 1 0 -3.980766 -1.650427 -0.244929 9 1 0 -1.510344 -1.721057 -0.128324 10 6 0 0.206562 0.298607 0.127278 11 6 0 -1.213266 2.964270 0.130527 12 1 0 -3.878097 2.642568 0.010622 13 1 0 -5.172689 0.534038 -0.158145 14 1 0 -0.976055 3.239032 1.179426 15 8 0 -0.002641 2.905795 -0.629925 16 8 0 1.639313 2.206753 1.206928 17 16 0 1.183849 1.823921 -0.134314 18 1 0 -1.757336 3.800479 -0.354293 19 1 0 0.465066 -0.100432 1.133575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393569 0.000000 3 C 2.436788 1.409500 0.000000 4 C 2.803065 2.425040 1.405573 0.000000 5 C 2.415999 2.788669 2.432902 1.405047 0.000000 6 C 1.400014 2.419954 2.815572 2.431334 1.393890 7 H 4.029487 2.670299 2.144866 3.361098 4.519226 8 H 1.089013 2.155196 3.422043 3.892074 3.403201 9 H 2.149784 1.088404 2.166125 3.412555 3.877050 10 C 3.773812 2.478933 1.490458 2.552376 3.825664 11 C 4.305090 3.819509 2.540322 1.502828 2.498315 12 H 3.402591 3.878193 3.418700 2.163303 1.089530 13 H 2.161788 3.406240 3.903785 3.417374 2.156868 14 H 4.842387 4.327720 3.056537 2.175587 3.082376 15 O 5.003620 4.220790 2.860450 2.411504 3.619630 16 O 6.000220 4.891118 3.614960 3.813599 5.168617 17 S 5.257194 4.119441 2.831509 3.145536 4.542772 18 H 4.822255 4.576938 3.428122 2.188255 2.670968 19 H 4.137258 2.853343 2.132221 3.180460 4.371990 6 7 8 9 10 6 C 0.000000 7 H 4.789467 0.000000 8 H 2.160772 4.730339 0.000000 9 H 3.403397 2.490454 2.474180 0.000000 10 C 4.304016 1.108468 4.633679 2.663107 0.000000 11 C 3.790097 3.928699 5.394020 4.701866 3.020212 12 H 2.152413 5.463600 4.301820 4.966567 4.710860 13 H 1.088237 5.855564 2.490000 4.301059 5.391960 14 H 4.338939 4.383403 5.913026 5.157340 3.339415 15 O 4.765097 3.410530 6.060764 4.892089 2.722968 16 O 6.117441 3.382603 6.969290 5.208736 2.619053 17 S 5.432438 2.400515 6.225477 4.452592 1.830328 18 H 4.043064 4.861339 5.887952 5.531675 4.043750 19 H 4.757473 1.767824 4.905932 2.849747 1.112964 11 12 13 14 15 11 C 0.000000 12 H 2.686856 0.000000 13 H 4.654717 2.479990 0.000000 14 H 1.109934 3.184921 5.168928 0.000000 15 O 1.430845 3.936845 5.707644 2.081426 0.000000 16 O 3.141604 5.662411 7.145962 2.811851 2.560996 17 S 2.667714 5.129765 6.486134 2.897178 1.680429 18 H 1.109193 2.443675 4.729984 1.810502 1.988815 19 H 3.635285 5.258150 5.818537 3.637437 3.516544 16 17 18 19 16 O 0.000000 17 S 1.467289 0.000000 18 H 4.063816 3.550457 0.000000 19 H 2.589853 2.413985 4.729685 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 -3.029864 -0.876480 -0.023768 2 6 0 -1.766022 -1.461554 -0.073020 3 6 0 -0.601937 -0.669975 -0.002298 4 6 0 -0.733159 0.725901 0.097445 5 6 0 -2.011178 1.307550 0.147521 6 6 0 -3.155149 0.512998 0.093246 7 1 0 0.707070 -2.182640 -0.776116 8 1 0 -3.920864 -1.500630 -0.073838 9 1 0 -1.678605 -2.543041 -0.158844 10 6 0 0.710772 -1.375714 -0.016143 11 6 0 0.466141 1.630623 0.138024 12 1 0 -2.109681 2.389462 0.230229 13 1 0 -4.141522 0.970455 0.138638 14 1 0 0.864652 1.742971 1.167840 15 8 0 1.498976 1.134183 -0.718782 16 8 0 2.852781 -0.235526 0.969356 17 16 0 2.191420 -0.348219 -0.335573 18 1 0 0.265452 2.634112 -0.289811 19 1 0 0.859093 -1.888543 0.960431 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3516916 0.6950309 0.5739227 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 341.4216684813 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.004023 0.003187 0.002777 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781078530522E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9977 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 0.000119222 -0.000132381 0.000051713 2 6 -0.000328189 0.000229946 0.000152525 3 6 0.000587432 0.000386764 -0.000445569 4 6 -0.000398668 -0.000069880 -0.000099986 5 6 0.000453585 -0.000465441 0.000086333 6 6 -0.000043304 0.000095663 0.000040089 7 1 0.000313417 0.000339067 0.000015736 8 1 -0.000032392 -0.000020580 -0.000020725 9 1 0.000098962 -0.000144888 -0.000000686 10 6 -0.001299057 0.000069832 0.000253345 11 6 0.001482729 -0.000993584 0.000189293 12 1 0.000009353 0.000101568 -0.000080620 13 1 -0.000024472 -0.000019183 -0.000054210 14 1 -0.000136831 0.000157226 -0.000225849 15 8 0.000466545 -0.000338447 0.000003406 16 8 -0.000059298 -0.000418557 -0.000240425 17 16 -0.000549803 0.001236838 -0.000470246 18 1 -0.000398911 0.000134168 0.000341688 19 1 -0.000260319 -0.000148132 0.000504189 ------------------------------------------------------------------- Cartesian Forces: Max 0.001482729 RMS 0.000421505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001151236 RMS 0.000260915 Search for a local minimum. Step number 28 out of a maximum of 111 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= 5.42D-05 DEPred=-2.53D-04 R=-2.15D-01 Trust test=-2.15D-01 RLast= 6.81D-01 DXMaxT set to 9.84D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00002 0.00650 0.01010 0.01853 0.02002 Eigenvalues --- 0.02024 0.02147 0.02158 0.02200 0.02213 Eigenvalues --- 0.02355 0.05131 0.06502 0.07080 0.07922 Eigenvalues --- 0.08971 0.11122 0.11745 0.12503 0.12607 Eigenvalues --- 0.14697 0.15882 0.15993 0.16000 0.16013 Eigenvalues --- 0.18519 0.21958 0.22004 0.23100 0.24154 Eigenvalues --- 0.24853 0.30378 0.33490 0.33664 0.33685 Eigenvalues --- 0.33703 0.35321 0.36913 0.37330 0.38160 Eigenvalues --- 0.39152 0.39739 0.40066 0.41621 0.44385 Eigenvalues --- 0.46699 0.48286 0.49550 0.58147 0.88292 Eigenvalues --- 1.92777 Eigenvalue 1 is 1.58D-05 Eigenvector: D40 D39 D42 D41 D38 1 -0.29826 -0.29519 -0.28932 -0.28624 -0.27954 D37 D20 D17 D22 D19 1 -0.27647 0.26877 0.26213 0.25941 0.25277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.40080699D-05. DidBck=T Rises=F En-DIIS coefs: 0.42847 0.57153 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.12653624 RMS(Int)= 0.23082923 Iteration 2 RMS(Cart)= 0.11967637 RMS(Int)= 0.15358246 Iteration 3 RMS(Cart)= 0.10761991 RMS(Int)= 0.08200079 Iteration 4 RMS(Cart)= 0.08634844 RMS(Int)= 0.02793144 Iteration 5 RMS(Cart)= 0.01784006 RMS(Int)= 0.02174609 Iteration 6 RMS(Cart)= 0.00052620 RMS(Int)= 0.02174130 Iteration 7 RMS(Cart)= 0.00000781 RMS(Int)= 0.02174130 Iteration 8 RMS(Cart)= 0.00000036 RMS(Int)= 0.02174130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63346 -0.00016 0.00005 0.00508 0.00846 2.64193 R2 2.64564 -0.00003 0.00160 -0.00447 0.00610 2.65174 R3 2.05794 0.00004 -0.00020 0.00084 0.00065 2.05858 R4 2.66357 0.00008 0.00103 -0.01023 -0.01492 2.64865 R5 2.05679 0.00017 -0.00102 -0.00457 -0.00559 2.05120 R6 2.65615 -0.00081 -0.00342 0.01832 0.00291 2.65906 R7 2.81656 -0.00100 0.00127 0.00386 -0.01374 2.80281 R8 2.65515 -0.00033 0.00056 -0.00160 -0.00434 2.65081 R9 2.83993 0.00002 0.00255 -0.00633 0.01372 2.85365 R10 2.63407 0.00001 -0.00001 0.00301 0.00877 2.64284 R11 2.05891 0.00008 -0.00096 -0.00287 -0.00383 2.05508 R12 2.05647 0.00003 -0.00036 0.00110 0.00074 2.05721 R13 2.09470 -0.00013 0.00060 -0.00671 -0.00611 2.08859 R14 3.45882 0.00026 -0.00528 0.00942 -0.01295 3.44587 R15 2.10320 0.00045 0.00036 -0.00171 -0.00135 2.10184 R16 2.09747 -0.00020 -0.00023 -0.00799 -0.00822 2.08925 R17 2.70391 -0.00022 0.00413 0.00633 0.02711 2.73102 R18 2.09607 0.00015 -0.00125 -0.00622 -0.00746 2.08861 R19 3.17555 -0.00115 0.00406 0.01188 0.02355 3.19910 R20 2.77278 -0.00035 0.00176 -0.00135 0.00041 2.77318 A1 2.09531 -0.00021 0.00110 0.00735 0.00943 2.10474 A2 2.09412 0.00012 -0.00042 -0.00543 -0.00636 2.08776 A3 2.09376 0.00008 -0.00067 -0.00193 -0.00309 2.09066 A4 2.10767 0.00004 -0.00270 -0.00764 -0.02423 2.08344 A5 2.08610 0.00000 0.00003 0.00216 0.00914 2.09524 A6 2.08939 -0.00004 0.00266 0.00540 0.01495 2.10434 A7 2.07623 0.00016 0.00127 0.00039 0.01758 2.09380 A8 2.04992 0.00012 0.00468 0.03261 0.09236 2.14228 A9 2.15690 -0.00028 -0.00641 -0.03313 -0.11028 2.04662 A10 2.09274 -0.00010 0.00210 0.00541 0.00853 2.10126 A11 2.12383 -0.00021 -0.00792 -0.02646 -0.07680 2.04704 A12 2.06656 0.00031 0.00548 0.02039 0.06436 2.13092 A13 2.10499 0.00020 -0.00264 -0.01085 -0.02246 2.08253 A14 2.08980 -0.00015 0.00093 0.00689 0.01227 2.10207 A15 2.08840 -0.00005 0.00171 0.00395 0.01015 2.09854 A16 2.08926 -0.00010 0.00056 0.00447 0.00842 2.09768 A17 2.09647 0.00002 -0.00058 -0.00094 -0.00323 2.09325 A18 2.09745 0.00007 0.00001 -0.00353 -0.00521 2.09224 A19 1.92636 0.00020 0.00627 0.02870 0.07595 2.00231 A20 2.03564 0.00034 -0.01021 -0.02611 -0.13314 1.90250 A21 1.90435 -0.00035 -0.00255 0.00251 0.01346 1.91781 A22 1.86681 -0.00053 0.00811 0.03964 0.08939 1.95620 A23 1.84066 0.00013 -0.00705 -0.03314 -0.04981 1.79086 A24 1.87968 0.00020 0.00563 -0.01367 0.00896 1.88864 A25 1.95251 0.00007 0.00475 0.01522 0.01159 1.96410 A26 1.92944 0.00049 -0.02010 -0.04489 -0.07449 1.85495 A27 1.97125 -0.00040 0.00543 0.01636 0.03206 2.00331 A28 1.90873 0.00000 0.00438 0.00307 0.00384 1.91257 A29 1.90844 -0.00017 0.00713 0.03259 0.03820 1.94664 A30 1.78598 0.00002 -0.00249 -0.02576 -0.01829 1.76769 A31 2.05664 -0.00060 0.00128 0.09724 0.04750 2.10414 A32 1.77387 -0.00001 -0.00208 0.05768 -0.05314 1.72072 A33 1.82609 -0.00044 -0.00718 -0.03029 -0.02173 1.80436 A34 1.89736 0.00019 -0.00140 0.00202 0.03279 1.93015 D1 0.00332 -0.00003 -0.00160 0.00389 0.00413 0.00745 D2 3.13607 -0.00005 -0.00219 -0.00717 -0.00715 3.12891 D3 -3.13562 -0.00003 -0.00174 0.00963 0.00838 -3.12724 D4 -0.00288 -0.00005 -0.00233 -0.00143 -0.00290 -0.00578 D5 0.01042 -0.00001 0.00674 0.02553 0.03211 0.04252 D6 -3.13431 -0.00002 0.00550 0.02436 0.02867 -3.10563 D7 -3.13382 -0.00002 0.00687 0.01978 0.02784 -3.10598 D8 0.00464 -0.00003 0.00563 0.01862 0.02441 0.02905 D9 -0.01771 0.00003 -0.00788 -0.03954 -0.04911 -0.06682 D10 3.10704 -0.00016 -0.02418 -0.04767 -0.06632 3.04072 D11 3.13275 0.00005 -0.00727 -0.02844 -0.03774 3.09500 D12 -0.02569 -0.00014 -0.02357 -0.03658 -0.05495 -0.08063 D13 0.01842 0.00001 0.01226 0.04612 0.05886 0.07729 D14 -3.11137 -0.00005 0.02796 0.11326 0.14062 -2.97074 D15 -3.10523 0.00021 0.02931 0.05409 0.07314 -3.03209 D16 0.04817 0.00015 0.04501 0.12123 0.15489 0.20306 D17 0.75390 0.00021 -0.10644 -0.71822 -0.81706 -0.06316 D18 2.88842 -0.00008 -0.09810 -0.66067 -0.74188 2.14655 D19 -1.26101 0.00015 -0.09996 -0.69583 -0.80867 -2.06968 D20 -2.40538 0.00001 -0.12333 -0.72637 -0.83255 3.04525 D21 -0.27086 -0.00028 -0.11499 -0.66883 -0.75737 -1.02822 D22 1.86289 -0.00005 -0.11686 -0.70398 -0.82416 1.03873 D23 -0.00497 -0.00004 -0.00723 -0.01741 -0.02230 -0.02728 D24 3.13588 0.00003 -0.00576 -0.02759 -0.03128 3.10460 D25 3.12520 0.00001 -0.02272 -0.08267 -0.10905 3.01615 D26 -0.01713 0.00008 -0.02124 -0.09285 -0.11802 -0.13515 D27 -1.49115 -0.00005 0.03287 0.23057 0.26298 -1.22817 D28 0.64060 0.00034 0.02756 0.21323 0.22471 0.86531 D29 2.62981 0.00043 0.01514 0.16280 0.17381 2.80362 D30 1.66207 -0.00010 0.04841 0.29683 0.34662 2.00869 D31 -2.48936 0.00029 0.04310 0.27949 0.30835 -2.18101 D32 -0.50015 0.00038 0.03068 0.22906 0.25745 -0.24271 D33 -0.00960 0.00005 -0.00234 -0.01870 -0.02271 -0.03231 D34 3.13513 0.00006 -0.00109 -0.01754 -0.01928 3.11584 D35 3.13274 -0.00003 -0.00381 -0.00852 -0.01376 3.11898 D36 -0.00572 -0.00002 -0.00257 -0.00737 -0.01033 -0.01605 D37 -0.12290 0.00006 0.09765 0.77100 0.84441 0.72150 D38 1.85095 0.00011 0.09302 0.78447 0.85453 2.70547 D39 2.04240 0.00014 0.10522 0.82270 0.91496 2.95736 D40 -2.26694 0.00019 0.10059 0.83616 0.92508 -1.34185 D41 -2.26948 0.00013 0.10369 0.79711 0.90583 -1.36366 D42 -0.29563 0.00018 0.09907 0.81058 0.91595 0.62032 D43 -1.12104 -0.00026 -0.02894 0.03749 0.03196 -1.08908 D44 1.03620 0.00015 -0.03338 0.02866 0.00136 1.03756 D45 3.05839 -0.00004 -0.02467 0.05421 0.03725 3.09564 D46 0.82479 -0.00019 -0.03079 -0.48695 -0.53044 0.29435 D47 -1.09500 0.00024 -0.02148 -0.47913 -0.49327 -1.58827 Item Value Threshold Converged? Maximum Force 0.001151 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 2.088549 0.001800 NO RMS Displacement 0.423063 0.001200 NO Predicted change in Energy=-2.957836D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.390632 -0.717710 -0.421162 2 6 0 -2.004631 -0.757042 -0.242302 3 6 0 -1.324006 0.415048 0.114694 4 6 0 -2.023294 1.632313 0.210799 5 6 0 -3.415462 1.666249 0.042214 6 6 0 -4.098354 0.482567 -0.255167 7 1 0 0.608340 -0.558173 0.448597 8 1 0 -3.925476 -1.629179 -0.685476 9 1 0 -1.467580 -1.692770 -0.361398 10 6 0 0.121853 0.434228 0.444787 11 6 0 -1.204089 2.890243 0.374730 12 1 0 -3.960917 2.600844 0.150267 13 1 0 -5.181457 0.494094 -0.364110 14 1 0 -0.726445 2.958187 1.369492 15 8 0 -0.185612 2.846848 -0.649672 16 8 0 2.157076 2.001870 0.101716 17 16 0 0.968560 1.608476 -0.663948 18 1 0 -1.733224 3.824929 0.114078 19 1 0 0.266167 0.779388 1.492229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398048 0.000000 3 C 2.416863 1.401604 0.000000 4 C 2.791342 2.432009 1.407115 0.000000 5 C 2.428702 2.818463 2.438225 1.402748 0.000000 6 C 1.403242 2.433202 2.799708 2.417626 1.398529 7 H 4.095572 2.710075 2.189204 3.432241 4.615645 8 H 1.089356 2.155614 3.403936 3.880584 3.413135 9 H 2.156953 1.085446 2.165681 3.419415 3.903864 10 C 3.796627 2.532420 1.483185 2.468160 3.767298 11 C 4.293220 3.784744 2.491704 1.510086 2.549293 12 H 3.415341 3.905965 3.425240 2.167048 1.087504 13 H 2.163048 3.416490 3.887857 3.405885 2.158191 14 H 4.880220 4.246712 2.898129 2.186854 3.265207 15 O 4.799005 4.057439 2.791746 2.364864 3.507770 16 O 6.200531 5.004973 3.825716 4.198091 5.582952 17 S 4.946984 3.822739 2.699336 3.117201 4.440906 18 H 4.865085 4.603817 3.434348 2.213835 2.737698 19 H 4.390278 3.244339 2.135181 2.758836 4.055053 6 7 8 9 10 6 C 0.000000 7 H 4.871488 0.000000 8 H 2.162064 4.794650 0.000000 9 H 3.415311 2.500569 2.479985 0.000000 10 C 4.278133 1.105235 4.681454 2.774950 0.000000 11 C 3.817125 3.896400 5.381000 4.649227 2.791960 12 H 2.161102 5.562958 4.311939 4.991357 4.631412 13 H 1.088629 5.940498 2.487781 4.309903 5.364979 14 H 4.487536 3.872272 5.958240 5.017635 2.818698 15 O 4.588574 3.664795 5.832897 4.725957 2.667042 16 O 6.447174 3.012098 7.127526 5.196438 2.591782 17 S 5.206572 2.462089 5.868089 4.113944 1.823477 18 H 4.111152 4.980604 5.932331 5.544515 3.879115 19 H 4.710684 1.730700 5.302213 3.543074 1.112248 11 12 13 14 15 11 C 0.000000 12 H 2.781049 0.000000 13 H 4.701794 2.488513 0.000000 14 H 1.105582 3.475056 5.378128 0.000000 15 O 1.445191 3.866956 5.529509 2.093303 0.000000 16 O 3.487287 6.147436 7.506294 3.291883 2.601299 17 S 2.728036 5.093867 6.257353 2.971471 1.692892 18 H 1.105243 2.542108 4.818033 1.827816 1.983699 19 H 2.804668 4.794455 5.762291 2.397396 3.011018 16 17 18 19 16 O 0.000000 17 S 1.467505 0.000000 18 H 4.296293 3.580171 0.000000 19 H 2.646418 2.414507 3.895149 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 -2.904003 -1.007985 -0.261608 2 6 0 -1.619182 -1.515559 -0.046798 3 6 0 -0.576480 -0.634815 0.271880 4 6 0 -0.810282 0.752569 0.293710 5 6 0 -2.102830 1.257762 0.089259 6 6 0 -3.152105 0.370069 -0.169403 7 1 0 0.895334 -2.198225 0.698642 8 1 0 -3.720161 -1.690267 -0.496282 9 1 0 -1.439606 -2.584253 -0.108747 10 6 0 0.783720 -1.100399 0.636467 11 6 0 0.393542 1.655598 0.419024 12 1 0 -2.290603 2.327729 0.140025 13 1 0 -4.163026 0.750339 -0.305587 14 1 0 0.858027 1.605878 1.421068 15 8 0 1.340796 1.208514 -0.576669 16 8 0 3.238993 -0.355055 0.271184 17 16 0 1.993264 -0.351922 -0.504521 18 1 0 0.223709 2.700689 0.102000 19 1 0 1.031501 -0.772249 1.669916 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4037230 0.7008018 0.5805143 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 341.8151444404 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999765 0.009600 -0.010187 -0.016555 Ang= 2.48 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) = -0.757317609899E-01 A.U. after 18 cycles NFock= 17 Conv=0.28D-08 -V/T= 0.9978 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 -0.000726739 0.002041135 0.000197117 2 6 -0.003142720 0.001204682 0.002050034 3 6 0.001801124 -0.002974805 0.002310069 4 6 -0.005747302 0.008361234 -0.001566313 5 6 0.003821680 -0.003549209 0.000756295 6 6 0.002024190 -0.001249769 0.000077473 7 1 -0.000664631 0.001307581 -0.004070653 8 1 -0.000189222 0.000225251 -0.000031333 9 1 0.000756584 -0.000708494 0.000089513 10 6 -0.002559727 -0.005928207 0.003675792 11 6 0.004408469 -0.007175386 -0.006798817 12 1 0.000214065 0.000415493 -0.000652155 13 1 0.000225825 -0.000128471 -0.000445382 14 1 -0.001488700 0.002353086 -0.000388169 15 8 0.001793266 0.001779287 0.002746144 16 8 -0.002895555 0.000428441 -0.002198510 17 16 0.003888250 0.005012578 -0.000462204 18 1 -0.002116107 -0.000328912 0.002505654 19 1 0.000597249 -0.001085516 0.002205444 ------------------------------------------------------------------- Cartesian Forces: Max 0.008361234 RMS 0.002848918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006260174 RMS 0.001411548 Search for a local minimum. Step number 29 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 29 27 DE= 2.43D-03 DEPred=-2.96D-03 R=-8.22D-01 Trust test=-8.22D-01 RLast= 2.47D+00 DXMaxT set to 4.92D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63215. Iteration 1 RMS(Cart)= 0.12299687 RMS(Int)= 0.07729499 Iteration 2 RMS(Cart)= 0.09380636 RMS(Int)= 0.01147461 Iteration 3 RMS(Cart)= 0.01111462 RMS(Int)= 0.00331956 Iteration 4 RMS(Cart)= 0.00014469 RMS(Int)= 0.00331615 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00331615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64193 -0.00112 -0.00530 0.00000 -0.00582 2.63611 R2 2.65174 -0.00326 -0.00209 0.00000 -0.00342 2.64832 R3 2.05858 -0.00009 -0.00063 0.00000 -0.00063 2.05796 R4 2.64865 -0.00007 0.01058 0.00000 0.01139 2.66003 R5 2.05120 0.00098 0.00241 0.00000 0.00241 2.05361 R6 2.65906 0.00297 -0.00563 0.00000 -0.00416 2.65490 R7 2.80281 -0.00006 0.01010 0.00000 0.01221 2.81502 R8 2.65081 -0.00426 0.00337 0.00000 0.00388 2.65469 R9 2.85365 -0.00236 -0.00585 0.00000 -0.00800 2.84565 R10 2.64284 -0.00109 -0.00555 0.00000 -0.00638 2.63646 R11 2.05508 0.00018 0.00136 0.00000 0.00136 2.05644 R12 2.05721 -0.00018 -0.00087 0.00000 -0.00087 2.05634 R13 2.08859 -0.00148 0.00452 0.00000 0.00452 2.09311 R14 3.44587 0.00626 0.00235 0.00000 0.00470 3.45058 R15 2.10184 0.00182 0.00126 0.00000 0.00126 2.10310 R16 2.08925 -0.00085 0.00494 0.00000 0.00494 2.09419 R17 2.73102 -0.00202 -0.01257 0.00000 -0.01472 2.71630 R18 2.08861 0.00014 0.00334 0.00000 0.00334 2.09195 R19 3.19910 -0.00140 -0.01039 0.00000 -0.01117 3.18793 R20 2.77318 -0.00338 0.00169 0.00000 0.00169 2.77487 A1 2.10474 -0.00029 -0.00475 0.00000 -0.00495 2.09979 A2 2.08776 0.00043 0.00355 0.00000 0.00365 2.09141 A3 2.09066 -0.00014 0.00121 0.00000 0.00131 2.09197 A4 2.08344 0.00032 0.01233 0.00000 0.01431 2.09775 A5 2.09524 0.00019 -0.00575 0.00000 -0.00673 2.08850 A6 2.10434 -0.00051 -0.00650 0.00000 -0.00748 2.09685 A7 2.09380 -0.00085 -0.00971 0.00000 -0.01187 2.08194 A8 2.14228 0.00083 -0.05321 0.00000 -0.06118 2.08111 A9 2.04662 0.00004 0.06262 0.00000 0.07273 2.11935 A10 2.10126 -0.00112 -0.00307 0.00000 -0.00339 2.09788 A11 2.04704 -0.00019 0.03978 0.00000 0.04621 2.09325 A12 2.13092 0.00130 -0.03462 0.00000 -0.04040 2.09052 A13 2.08253 0.00136 0.01127 0.00000 0.01264 2.09517 A14 2.10207 -0.00094 -0.00673 0.00000 -0.00741 2.09466 A15 2.09854 -0.00041 -0.00452 0.00000 -0.00520 2.09335 A16 2.09768 0.00057 -0.00470 0.00000 -0.00521 2.09247 A17 2.09325 -0.00051 0.00140 0.00000 0.00165 2.09490 A18 2.09224 -0.00007 0.00331 0.00000 0.00356 2.09580 A19 2.00231 0.00027 -0.04107 0.00000 -0.04682 1.95549 A20 1.90250 -0.00026 0.07288 0.00000 0.08862 1.99112 A21 1.91781 -0.00013 -0.01132 0.00000 -0.01449 1.90332 A22 1.95620 -0.00017 -0.04753 0.00000 -0.05390 1.90229 A23 1.79086 0.00069 0.02369 0.00000 0.02547 1.81633 A24 1.88864 -0.00039 0.00057 0.00000 -0.00273 1.88591 A25 1.96410 0.00024 -0.00207 0.00000 -0.00089 1.96321 A26 1.85495 0.00269 0.02486 0.00000 0.02749 1.88245 A27 2.00331 -0.00206 -0.01425 0.00000 -0.01636 1.98695 A28 1.91257 -0.00019 0.00241 0.00000 0.00235 1.91492 A29 1.94664 -0.00127 -0.01626 0.00000 -0.01598 1.93065 A30 1.76769 0.00098 0.00881 0.00000 0.00715 1.77483 A31 2.10414 0.00001 -0.02861 0.00000 -0.02069 2.08345 A32 1.72072 0.00044 0.03129 0.00000 0.04898 1.76970 A33 1.80436 0.00102 0.00580 0.00000 0.00317 1.80754 A34 1.93015 -0.00017 -0.02227 0.00000 -0.02609 1.90406 D1 0.00745 0.00000 -0.00438 0.00000 -0.00460 0.00285 D2 3.12891 0.00008 0.00210 0.00000 0.00181 3.13073 D3 -3.12724 -0.00012 -0.00722 0.00000 -0.00727 -3.13451 D4 -0.00578 -0.00004 -0.00074 0.00000 -0.00085 -0.00663 D5 0.04252 -0.00001 -0.01284 0.00000 -0.01281 0.02971 D6 -3.10563 -0.00032 -0.01205 0.00000 -0.01190 -3.11753 D7 -3.10598 0.00012 -0.01000 0.00000 -0.01013 -3.11612 D8 0.02905 -0.00019 -0.00920 0.00000 -0.00922 0.01983 D9 -0.06682 -0.00008 0.02234 0.00000 0.02254 -0.04429 D10 3.04072 0.00051 0.01517 0.00000 0.01446 3.05518 D11 3.09500 -0.00017 0.01582 0.00000 0.01608 3.11108 D12 -0.08063 0.00042 0.00866 0.00000 0.00800 -0.07263 D13 0.07729 0.00021 -0.02365 0.00000 -0.02370 0.05358 D14 -2.97074 0.00034 -0.05797 0.00000 -0.05750 -3.02824 D15 -3.03209 -0.00037 -0.01381 0.00000 -0.01284 -3.04493 D16 0.20306 -0.00023 -0.04813 0.00000 -0.04664 0.15643 D17 -0.06316 0.00244 0.39877 0.00000 0.39714 0.33398 D18 2.14655 0.00220 0.36047 0.00000 0.35933 2.50588 D19 -2.06968 0.00150 0.40063 0.00000 0.40244 -1.66725 D20 3.04525 0.00300 0.38988 0.00000 0.38726 -2.85067 D21 -1.02822 0.00276 0.35158 0.00000 0.34946 -0.67877 D22 1.03873 0.00205 0.39174 0.00000 0.39256 1.43129 D23 -0.02728 -0.00030 0.00610 0.00000 0.00576 -0.02152 D24 3.10460 0.00040 0.01340 0.00000 0.01311 3.11771 D25 3.01615 -0.00053 0.04381 0.00000 0.04425 3.06040 D26 -0.13515 0.00017 0.05111 0.00000 0.05160 -0.08355 D27 -1.22817 -0.00137 -0.12989 0.00000 -0.13026 -1.35843 D28 0.86531 0.00028 -0.11156 0.00000 -0.10967 0.75564 D29 2.80362 0.00209 -0.09313 0.00000 -0.09265 2.71097 D30 2.00869 -0.00109 -0.16557 0.00000 -0.16601 1.84268 D31 -2.18101 0.00056 -0.14725 0.00000 -0.14542 -2.32643 D32 -0.24271 0.00237 -0.12881 0.00000 -0.12840 -0.37111 D33 -0.03231 0.00017 0.01177 0.00000 0.01197 -0.02033 D34 3.11584 0.00048 0.01098 0.00000 0.01107 3.12691 D35 3.11898 -0.00053 0.00448 0.00000 0.00464 3.12362 D36 -0.01605 -0.00022 0.00369 0.00000 0.00373 -0.01232 D37 0.72150 -0.00135 -0.42579 0.00000 -0.42515 0.29635 D38 2.70547 -0.00111 -0.43730 0.00000 -0.43561 2.26986 D39 2.95736 -0.00133 -0.46202 0.00000 -0.46092 2.49643 D40 -1.34185 -0.00109 -0.47353 0.00000 -0.47139 -1.81324 D41 -1.36366 -0.00082 -0.45793 0.00000 -0.45971 -1.82336 D42 0.62032 -0.00058 -0.46944 0.00000 -0.47017 0.15014 D43 -1.08908 0.00043 -0.05221 0.00000 -0.05619 -1.14527 D44 1.03756 0.00223 -0.03778 0.00000 -0.03891 0.99865 D45 3.09564 0.00121 -0.05084 0.00000 -0.05253 3.04311 D46 0.29435 -0.00059 0.30126 0.00000 0.30363 0.59798 D47 -1.58827 -0.00186 0.28806 0.00000 0.28660 -1.30167 Item Value Threshold Converged? Maximum Force 0.006260 0.000450 NO RMS Force 0.001412 0.000300 NO Maximum Displacement 1.124021 0.001800 NO RMS Displacement 0.217160 0.001200 NO Predicted change in Energy=-2.251948D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.411935 -0.720558 -0.303807 2 6 0 -2.022068 -0.758485 -0.190792 3 6 0 -1.299344 0.424025 0.055704 4 6 0 -1.987319 1.646543 0.132623 5 6 0 -3.387972 1.676893 0.029100 6 6 0 -4.098995 0.494240 -0.176413 7 1 0 0.599033 -0.604332 -0.095718 8 1 0 -3.965735 -1.639994 -0.487969 9 1 0 -1.500836 -1.707745 -0.281263 10 6 0 0.170700 0.344321 0.283000 11 6 0 -1.217915 2.935749 0.249048 12 1 0 -3.919530 2.622889 0.111371 13 1 0 -5.184922 0.515277 -0.243017 14 1 0 -0.839485 3.112214 1.275574 15 8 0 -0.114952 2.875375 -0.670711 16 8 0 1.953922 2.187462 0.696522 17 16 0 1.110308 1.743167 -0.420220 18 1 0 -1.769941 3.821278 -0.120514 19 1 0 0.367801 0.312090 1.377845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394969 0.000000 3 C 2.429477 1.407630 0.000000 4 C 2.796993 2.426925 1.404912 0.000000 5 C 2.420572 2.800912 2.435724 1.404801 0.000000 6 C 1.401433 2.425521 2.810135 2.425383 1.395155 7 H 4.018043 2.627351 2.164320 3.436248 4.595190 8 H 1.089024 2.154811 3.415465 3.885948 3.406304 9 H 2.151127 1.086722 2.167624 3.414560 3.887593 10 C 3.783329 2.499778 1.489646 2.524964 3.808459 11 C 4.299761 3.806242 2.520469 1.505851 2.518381 12 H 3.407148 3.889132 3.421034 2.164980 1.088224 13 H 2.162051 3.410108 3.898112 3.412555 2.156949 14 H 4.878737 4.304770 2.987626 2.184502 3.179407 15 O 4.892386 4.131869 2.817725 2.379313 3.555102 16 O 6.184630 5.027367 3.755541 4.017954 5.407583 17 S 5.151133 4.015306 2.788021 3.148058 4.521151 18 H 4.833013 4.587236 3.434216 2.200182 2.690501 19 H 4.263886 3.052578 2.130718 2.979587 4.217538 6 7 8 9 10 6 C 0.000000 7 H 4.825437 0.000000 8 H 2.160968 4.697186 0.000000 9 H 3.407369 2.379369 2.474478 0.000000 10 C 4.296956 1.107628 4.652095 2.706178 0.000000 11 C 3.800343 3.994037 5.388054 4.682233 2.940221 12 H 2.155498 5.556550 4.305056 4.975805 4.685222 13 H 1.088171 5.893162 2.488295 4.302997 5.384107 14 H 4.425659 4.214557 5.955418 5.108144 3.109165 15 O 4.667626 3.598437 5.937211 4.803887 2.719815 16 O 6.345614 3.202730 7.148060 5.297551 2.597700 17 S 5.362471 2.424347 6.100539 4.329686 1.825966 18 H 4.061625 5.019828 5.897629 5.537902 4.002267 19 H 4.732987 1.750625 5.106019 3.213126 1.112912 11 12 13 14 15 11 C 0.000000 12 H 2.723153 0.000000 13 H 4.673110 2.483714 0.000000 14 H 1.108199 3.328886 5.285170 0.000000 15 O 1.437403 3.892327 5.608706 2.090231 0.000000 16 O 3.289485 5.918567 7.392025 2.998931 2.573478 17 S 2.700147 5.133787 6.416310 2.924329 1.686980 18 H 1.107010 2.471971 4.754655 1.821423 1.984046 19 H 3.266843 5.032391 5.788023 3.051015 3.316634 16 17 18 19 16 O 0.000000 17 S 1.468399 0.000000 18 H 4.147777 3.564296 0.000000 19 H 2.548921 2.415023 4.373719 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 -2.995923 -0.924422 -0.151945 2 6 0 -1.719792 -1.483388 -0.081342 3 6 0 -0.597034 -0.660406 0.127312 4 6 0 -0.770803 0.731296 0.209449 5 6 0 -2.059456 1.287313 0.148764 6 6 0 -3.170064 0.459808 -0.019290 7 1 0 0.767884 -2.328546 -0.069129 8 1 0 -3.861114 -1.567379 -0.306940 9 1 0 -1.597896 -2.559143 -0.175447 10 6 0 0.741407 -1.288237 0.310206 11 6 0 0.431008 1.635447 0.285274 12 1 0 -2.192415 2.363933 0.235034 13 1 0 -4.169640 0.888586 -0.052657 14 1 0 0.882163 1.656729 1.297258 15 8 0 1.398523 1.163356 -0.667181 16 8 0 3.100351 -0.253014 0.644485 17 16 0 2.114650 -0.347067 -0.439831 18 1 0 0.241201 2.663567 -0.078615 19 1 0 0.948370 -1.391878 1.398783 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4140507 0.6903995 0.5698251 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 341.2632887214 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 Lowest energy guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000495 -0.003479 -0.004643 Ang= -0.67 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 -0.010041 0.004040 0.008798 Ang= -1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783595249443E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9977 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 -0.000061202 0.000519774 0.000025029 2 6 -0.001604716 0.001424175 0.000916516 3 6 0.002991195 -0.002628329 -0.000079680 4 6 -0.003130750 0.004576538 -0.000430112 5 6 0.002150134 -0.002101384 0.000085886 6 6 0.000641987 -0.000322522 0.000133514 7 1 0.000318704 0.001741815 -0.001118125 8 1 -0.000162107 -0.000018665 0.000015381 9 1 0.000548952 -0.000471765 0.000033024 10 6 -0.005010890 -0.002304772 0.002104761 11 6 0.004665741 -0.005457161 -0.002105943 12 1 0.000020246 0.000420043 -0.000313421 13 1 -0.000073204 -0.000070615 -0.000240030 14 1 -0.000888359 0.000961918 -0.001049515 15 8 0.002585561 -0.000488295 0.001862651 16 8 -0.001121526 -0.000682852 -0.001401731 17 16 -0.000193630 0.005191149 -0.001694393 18 1 -0.001592755 0.000136137 0.001800497 19 1 -0.000083380 -0.000425188 0.001455691 ------------------------------------------------------------------- Cartesian Forces: Max 0.005457161 RMS 0.001933390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004178365 RMS 0.000941944 Search for a local minimum. Step number 30 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 27 30 ITU= 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00050 0.00559 0.00886 0.01875 0.02001 Eigenvalues --- 0.02022 0.02149 0.02165 0.02197 0.02205 Eigenvalues --- 0.02325 0.05236 0.06514 0.06639 0.07873 Eigenvalues --- 0.08896 0.10783 0.11732 0.12256 0.12515 Eigenvalues --- 0.14727 0.15885 0.15996 0.16000 0.16010 Eigenvalues --- 0.18015 0.21006 0.21999 0.22911 0.23816 Eigenvalues --- 0.24738 0.30261 0.33405 0.33666 0.33685 Eigenvalues --- 0.33707 0.35106 0.36586 0.37272 0.38157 Eigenvalues --- 0.39003 0.39892 0.40272 0.41394 0.44018 Eigenvalues --- 0.46895 0.48061 0.48864 0.57947 0.87668 Eigenvalues --- 1.89379 RFO step: Lambda=-3.41614549D-04 EMin= 4.95528337D-04 Quartic linear search produced a step of -0.09532. Iteration 1 RMS(Cart)= 0.02732177 RMS(Int)= 0.00044144 Iteration 2 RMS(Cart)= 0.00049707 RMS(Int)= 0.00010045 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00010045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63611 -0.00051 -0.00024 0.00103 0.00079 2.63690 R2 2.64832 -0.00107 0.00001 -0.00333 -0.00334 2.64499 R3 2.05796 0.00010 -0.00003 0.00025 0.00022 2.05817 R4 2.66003 -0.00042 0.00051 -0.00304 -0.00251 2.65752 R5 2.05361 0.00067 0.00013 0.00064 0.00078 2.05438 R6 2.65490 0.00047 -0.00045 0.00871 0.00826 2.66315 R7 2.81502 -0.00262 0.00036 0.00084 0.00130 2.81632 R8 2.65469 -0.00201 0.00014 -0.00210 -0.00197 2.65272 R9 2.84565 -0.00157 -0.00012 -0.00572 -0.00597 2.83967 R10 2.63646 -0.00027 -0.00023 0.00052 0.00027 2.63673 R11 2.05644 0.00033 0.00008 0.00065 0.00072 2.05717 R12 2.05634 0.00009 -0.00005 0.00050 0.00045 2.05680 R13 2.09311 -0.00099 0.00025 -0.00225 -0.00200 2.09112 R14 3.45058 0.00359 -0.00009 0.00572 0.00582 3.45640 R15 2.10310 0.00143 0.00007 -0.00004 0.00003 2.10313 R16 2.09419 -0.00112 0.00027 -0.00055 -0.00027 2.09392 R17 2.71630 -0.00124 -0.00049 -0.00700 -0.00768 2.70862 R18 2.09195 0.00030 0.00019 0.00176 0.00195 2.09389 R19 3.18793 -0.00418 -0.00050 -0.00209 -0.00259 3.18534 R20 2.77487 -0.00192 0.00009 -0.00309 -0.00300 2.77187 A1 2.09979 -0.00038 -0.00024 -0.00015 -0.00040 2.09940 A2 2.09141 0.00033 0.00019 0.00009 0.00028 2.09169 A3 2.09197 0.00006 0.00006 0.00006 0.00011 2.09209 A4 2.09775 0.00024 0.00050 0.00197 0.00250 2.10025 A5 2.08850 0.00015 -0.00022 0.00067 0.00042 2.08893 A6 2.09685 -0.00039 -0.00027 -0.00263 -0.00291 2.09394 A7 2.08194 -0.00005 -0.00033 -0.00154 -0.00197 2.07997 A8 2.08111 0.00126 -0.00219 0.00059 -0.00177 2.07934 A9 2.11935 -0.00122 0.00251 0.00182 0.00437 2.12372 A10 2.09788 -0.00059 -0.00014 -0.00187 -0.00196 2.09592 A11 2.09325 -0.00071 0.00159 0.00530 0.00676 2.10001 A12 2.09052 0.00131 -0.00137 -0.00283 -0.00417 2.08634 A13 2.09517 0.00073 0.00049 0.00169 0.00217 2.09735 A14 2.09466 -0.00055 -0.00031 -0.00032 -0.00062 2.09404 A15 2.09335 -0.00018 -0.00019 -0.00138 -0.00156 2.09179 A16 2.09247 0.00005 -0.00021 0.00036 0.00013 2.09260 A17 2.09490 -0.00013 0.00005 0.00001 0.00008 2.09498 A18 2.09580 0.00008 0.00016 -0.00037 -0.00020 2.09560 A19 1.95549 0.00020 -0.00173 -0.00523 -0.00704 1.94845 A20 1.99112 0.00061 0.00254 0.00650 0.00948 2.00060 A21 1.90332 -0.00017 -0.00033 0.00459 0.00414 1.90746 A22 1.90229 -0.00127 -0.00203 -0.00277 -0.00501 1.89728 A23 1.81633 0.00046 0.00114 0.00442 0.00560 1.82193 A24 1.88591 0.00017 0.00035 -0.00781 -0.00754 1.87837 A25 1.96321 0.00015 -0.00023 -0.00375 -0.00394 1.95927 A26 1.88245 0.00224 0.00113 0.01941 0.02018 1.90263 A27 1.98695 -0.00164 -0.00059 -0.00394 -0.00454 1.98240 A28 1.91492 -0.00021 0.00014 -0.00335 -0.00316 1.91177 A29 1.93065 -0.00075 -0.00093 -0.00771 -0.00870 1.92195 A30 1.77483 0.00038 0.00065 0.00074 0.00152 1.77636 A31 2.08345 -0.00090 -0.00234 0.01908 0.01661 2.10006 A32 1.76970 -0.00022 0.00005 0.00797 0.00846 1.77816 A33 1.80754 -0.00055 0.00057 0.00706 0.00746 1.81499 A34 1.90406 -0.00008 -0.00087 0.00350 0.00253 1.90659 D1 0.00285 -0.00007 -0.00022 0.00235 0.00211 0.00496 D2 3.13073 -0.00010 0.00014 0.00316 0.00330 3.13403 D3 -3.13451 -0.00005 -0.00040 0.00276 0.00235 -3.13216 D4 -0.00663 -0.00008 -0.00003 0.00358 0.00354 -0.00309 D5 0.02971 -0.00002 -0.00072 -0.00585 -0.00658 0.02313 D6 -3.11753 -0.00012 -0.00068 -0.00447 -0.00516 -3.12269 D7 -3.11612 -0.00004 -0.00054 -0.00627 -0.00682 -3.12294 D8 0.01983 -0.00014 -0.00051 -0.00488 -0.00540 0.01443 D9 -0.04429 0.00005 0.00122 0.00563 0.00689 -0.03740 D10 3.05518 -0.00018 0.00091 0.02897 0.02985 3.08503 D11 3.11108 0.00007 0.00085 0.00478 0.00567 3.11675 D12 -0.07263 -0.00015 0.00054 0.02813 0.02862 -0.04401 D13 0.05358 0.00005 -0.00131 -0.01010 -0.01145 0.04213 D14 -3.02824 -0.00008 -0.00326 -0.02168 -0.02500 -3.05324 D15 -3.04493 0.00022 -0.00086 -0.03394 -0.03485 -3.07979 D16 0.15643 0.00009 -0.00281 -0.04552 -0.04841 0.10802 D17 0.33398 0.00125 0.02227 0.01253 0.03470 0.36868 D18 2.50588 0.00018 0.02010 0.00967 0.02965 2.53553 D19 -1.66725 0.00068 0.02205 0.00733 0.02938 -1.63786 D20 -2.85067 0.00105 0.02188 0.03631 0.05809 -2.79258 D21 -0.67877 -0.00002 0.01970 0.03345 0.05304 -0.62572 D22 1.43129 0.00048 0.02165 0.03111 0.05277 1.48406 D23 -0.02152 -0.00015 0.00037 0.00656 0.00696 -0.01456 D24 3.11771 0.00016 0.00077 0.00512 0.00592 3.12363 D25 3.06040 -0.00009 0.00239 0.01840 0.02078 3.08118 D26 -0.08355 0.00022 0.00279 0.01696 0.01974 -0.06382 D27 -1.35843 -0.00048 -0.00717 -0.00236 -0.00949 -1.36792 D28 0.75564 0.00087 -0.00637 0.00427 -0.00216 0.75348 D29 2.71097 0.00182 -0.00521 0.01488 0.00959 2.72056 D30 1.84268 -0.00054 -0.00914 -0.01392 -0.02304 1.81964 D31 -2.32643 0.00081 -0.00834 -0.00729 -0.01571 -2.34215 D32 -0.37111 0.00176 -0.00718 0.00332 -0.00396 -0.37507 D33 -0.02033 0.00013 0.00063 0.00146 0.00208 -0.01825 D34 3.12691 0.00023 0.00060 0.00007 0.00066 3.12757 D35 3.12362 -0.00018 0.00023 0.00288 0.00312 3.12674 D36 -0.01232 -0.00008 0.00020 0.00150 0.00170 -0.01062 D37 0.29635 0.00058 -0.02368 0.01972 -0.00409 0.29226 D38 2.26986 0.00023 -0.02442 0.02854 0.00412 2.27398 D39 2.49643 0.00029 -0.02573 0.01543 -0.01038 2.48605 D40 -1.81324 -0.00006 -0.02647 0.02425 -0.00218 -1.81542 D41 -1.82336 0.00028 -0.02523 0.01525 -0.01010 -1.83347 D42 0.15014 -0.00007 -0.02597 0.02407 -0.00190 0.14824 D43 -1.14527 -0.00050 -0.00252 0.05563 0.05313 -1.09214 D44 0.99865 0.00098 -0.00199 0.06129 0.05923 1.05788 D45 3.04311 0.00023 -0.00266 0.05148 0.04878 3.09189 D46 0.59798 -0.00095 0.01648 -0.06159 -0.04520 0.55278 D47 -1.30167 -0.00021 0.01612 -0.07404 -0.05807 -1.35974 Item Value Threshold Converged? Maximum Force 0.004178 0.000450 NO RMS Force 0.000942 0.000300 NO Maximum Displacement 0.114654 0.001800 NO RMS Displacement 0.027381 0.001200 NO Predicted change in Energy=-1.793754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.415107 -0.722284 -0.286676 2 6 0 -2.025566 -0.761136 -0.165129 3 6 0 -1.299384 0.420975 0.064992 4 6 0 -1.987688 1.649237 0.125662 5 6 0 -3.386204 1.678771 0.008121 6 6 0 -4.098687 0.494991 -0.186537 7 1 0 0.592572 -0.595550 -0.156390 8 1 0 -3.970357 -1.643823 -0.456045 9 1 0 -1.505174 -1.712880 -0.237475 10 6 0 0.175490 0.339659 0.263047 11 6 0 -1.227834 2.939026 0.256607 12 1 0 -3.917562 2.626737 0.072015 13 1 0 -5.184060 0.518263 -0.264379 14 1 0 -0.882962 3.119513 1.294043 15 8 0 -0.098345 2.907169 -0.625263 16 8 0 1.983191 2.167293 0.694602 17 16 0 1.114555 1.755957 -0.413465 18 1 0 -1.783412 3.820975 -0.119231 19 1 0 0.397349 0.277518 1.351865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395388 0.000000 3 C 2.430431 1.406301 0.000000 4 C 2.798510 2.428146 1.409281 0.000000 5 C 2.419257 2.799018 2.437234 1.403758 0.000000 6 C 1.399667 2.424076 2.811555 2.426122 1.395299 7 H 4.011798 2.623383 2.159126 3.431670 4.585876 8 H 1.089138 2.155454 3.415987 3.887622 3.405336 9 H 2.152103 1.087133 2.164988 3.415922 3.886116 10 C 3.784482 2.497945 1.490332 2.532431 3.813644 11 C 4.299361 3.808600 2.526345 1.502691 2.511683 12 H 3.405446 3.887618 3.423492 2.163978 1.088606 13 H 2.160706 3.409223 3.899829 3.412922 2.157156 14 H 4.865166 4.300485 2.994342 2.178818 3.161575 15 O 4.928334 4.169217 2.846069 2.390795 3.566533 16 O 6.201143 5.038349 3.771118 4.044744 5.435100 17 S 5.164842 4.032095 2.799679 3.150549 4.521120 18 H 4.830286 4.588735 3.439218 2.195028 2.678469 19 H 4.268400 3.041478 2.134368 3.012240 4.252580 6 7 8 9 10 6 C 0.000000 7 H 4.816440 0.000000 8 H 2.159543 4.691374 0.000000 9 H 3.406406 2.378137 2.475817 0.000000 10 C 4.300563 1.106571 4.651811 2.699643 0.000000 11 C 3.796245 3.997208 5.388117 4.686285 2.953992 12 H 2.154993 5.547667 4.303407 4.974704 4.692579 13 H 1.088410 5.884022 2.486850 4.302666 5.388401 14 H 4.406940 4.252370 5.940050 5.107321 3.148153 15 O 4.691889 3.600868 5.977678 4.845039 2.730602 16 O 6.368849 3.208007 7.161936 5.300302 2.606582 17 S 5.368372 2.422425 6.116915 4.350493 1.829047 18 H 4.053048 5.015214 5.895777 5.542107 4.012854 19 H 4.756923 1.753624 5.102641 3.179195 1.112928 11 12 13 14 15 11 C 0.000000 12 H 2.714081 0.000000 13 H 4.667253 2.482507 0.000000 14 H 1.108055 3.308320 5.262569 0.000000 15 O 1.433338 3.892462 5.630419 2.084335 0.000000 16 O 3.331380 5.951268 7.416767 3.079105 2.573374 17 S 2.708401 5.129927 6.420800 2.960565 1.685608 18 H 1.108041 2.453034 4.742719 1.816646 1.982564 19 H 3.305213 5.076939 5.815697 3.117608 3.327133 16 17 18 19 16 O 0.000000 17 S 1.466812 0.000000 18 H 4.193363 3.570586 0.000000 19 H 2.553064 2.411754 4.413154 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 -3.003495 -0.926478 -0.141100 2 6 0 -1.727491 -1.486082 -0.065180 3 6 0 -0.602369 -0.665226 0.129697 4 6 0 -0.775234 0.731566 0.201537 5 6 0 -2.062919 1.285902 0.130005 6 6 0 -3.174775 0.458209 -0.029868 7 1 0 0.759080 -2.318430 -0.144527 8 1 0 -3.870211 -1.570519 -0.283360 9 1 0 -1.606401 -2.563443 -0.145738 10 6 0 0.739269 -1.296581 0.279658 11 6 0 0.418205 1.639870 0.295173 12 1 0 -2.195873 2.363922 0.202514 13 1 0 -4.173545 0.888697 -0.072014 14 1 0 0.840864 1.673354 1.318903 15 8 0 1.421808 1.188407 -0.623205 16 8 0 3.115546 -0.285646 0.634044 17 16 0 2.118668 -0.335531 -0.440797 18 1 0 0.222961 2.667495 -0.070370 19 1 0 0.958470 -1.441749 1.361086 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4104899 0.6874974 0.5657919 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 340.9030340389 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003522 0.000341 0.000085 Ang= -0.41 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) = -0.785086316179E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9977 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 0.000114305 -0.000240385 0.000155513 2 6 -0.001089145 0.000880123 0.000863316 3 6 0.002342209 0.001736917 -0.001543095 4 6 -0.001336977 -0.000153841 -0.000595580 5 6 0.001896227 -0.001575546 0.000438520 6 6 -0.000142648 -0.000070046 0.000150785 7 1 0.000808336 0.001258841 -0.000999565 8 1 -0.000048644 -0.000069247 -0.000065152 9 1 0.000281496 -0.000549535 -0.000007094 10 6 -0.005259008 -0.000554403 0.003112280 11 6 0.004530355 -0.003425293 -0.000164013 12 1 -0.000001839 0.000346896 -0.000313380 13 1 -0.000031494 0.000003196 -0.000235833 14 1 -0.000492492 0.000710941 -0.000555722 15 8 0.002431438 -0.001365662 -0.000040961 16 8 -0.001330645 -0.001008765 -0.000609343 17 16 -0.000969640 0.004645470 -0.002235628 18 1 -0.001257850 0.000214225 0.001315196 19 1 -0.000443984 -0.000783885 0.001329757 ------------------------------------------------------------------- Cartesian Forces: Max 0.005259008 RMS 0.001575359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004507189 RMS 0.000927186 Search for a local minimum. Step number 31 out of a maximum of 111 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 30 31 DE= -1.49D-04 DEPred=-1.79D-04 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 8.2775D-01 5.6964D-01 Trust test= 8.31D-01 RLast= 1.90D-01 DXMaxT set to 5.70D-01 ITU= 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00052 0.00634 0.00935 0.01873 0.02004 Eigenvalues --- 0.02023 0.02146 0.02162 0.02199 0.02238 Eigenvalues --- 0.02383 0.05167 0.06590 0.06782 0.07634 Eigenvalues --- 0.08897 0.10715 0.11731 0.12357 0.12566 Eigenvalues --- 0.14975 0.15855 0.16000 0.16004 0.16010 Eigenvalues --- 0.18124 0.21326 0.21999 0.22882 0.23814 Eigenvalues --- 0.24757 0.29253 0.33405 0.33665 0.33685 Eigenvalues --- 0.33707 0.35111 0.36901 0.37270 0.38178 Eigenvalues --- 0.38863 0.39765 0.40135 0.41703 0.44069 Eigenvalues --- 0.46904 0.48125 0.49008 0.57876 0.87633 Eigenvalues --- 1.70090 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 RFO step: Lambda=-7.92780987D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89276 0.10724 Iteration 1 RMS(Cart)= 0.03376072 RMS(Int)= 0.00069461 Iteration 2 RMS(Cart)= 0.00088252 RMS(Int)= 0.00015744 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00015744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63690 -0.00048 -0.00008 0.00109 0.00104 2.63794 R2 2.64499 -0.00043 0.00036 -0.00199 -0.00156 2.64342 R3 2.05817 0.00009 -0.00002 0.00002 0.00000 2.05817 R4 2.65752 0.00023 0.00027 -0.00144 -0.00121 2.65632 R5 2.05438 0.00062 -0.00008 0.00007 -0.00001 2.05437 R6 2.66315 -0.00282 -0.00089 0.00155 0.00059 2.66375 R7 2.81632 -0.00351 -0.00014 -0.00199 -0.00223 2.81409 R8 2.65272 -0.00134 0.00021 -0.00252 -0.00233 2.65038 R9 2.83967 -0.00009 0.00064 -0.00098 -0.00025 2.83943 R10 2.63673 0.00013 -0.00003 0.00103 0.00104 2.63777 R11 2.05717 0.00028 -0.00008 -0.00019 -0.00026 2.05690 R12 2.05680 0.00005 -0.00005 -0.00005 -0.00010 2.05670 R13 2.09112 -0.00038 0.00021 -0.00094 -0.00073 2.09039 R14 3.45640 0.00211 -0.00062 0.00564 0.00488 3.46128 R15 2.10313 0.00126 0.00000 -0.00028 -0.00028 2.10285 R16 2.09392 -0.00056 0.00003 -0.00065 -0.00062 2.09330 R17 2.70862 -0.00047 0.00082 0.00182 0.00279 2.71141 R18 2.09389 0.00036 -0.00021 -0.00151 -0.00172 2.09217 R19 3.18534 -0.00451 0.00028 0.00209 0.00240 3.18774 R20 2.77187 -0.00153 0.00032 -0.00120 -0.00088 2.77099 A1 2.09940 -0.00073 0.00004 0.00022 0.00028 2.09967 A2 2.09169 0.00037 -0.00003 -0.00092 -0.00096 2.09073 A3 2.09209 0.00036 -0.00001 0.00071 0.00069 2.09278 A4 2.10025 0.00023 -0.00027 -0.00070 -0.00106 2.09919 A5 2.08893 -0.00013 -0.00005 -0.00048 -0.00048 2.08845 A6 2.09394 -0.00010 0.00031 0.00120 0.00156 2.09550 A7 2.07997 0.00044 0.00021 0.00031 0.00063 2.08059 A8 2.07934 0.00037 0.00019 0.00745 0.00802 2.08736 A9 2.12372 -0.00083 -0.00047 -0.00776 -0.00870 2.11502 A10 2.09592 -0.00032 0.00021 0.00020 0.00044 2.09635 A11 2.10001 -0.00062 -0.00072 -0.00411 -0.00513 2.09488 A12 2.08634 0.00095 0.00045 0.00390 0.00462 2.09097 A13 2.09735 0.00075 -0.00023 -0.00043 -0.00073 2.09662 A14 2.09404 -0.00050 0.00007 0.00089 0.00099 2.09503 A15 2.09179 -0.00025 0.00017 -0.00045 -0.00025 2.09154 A16 2.09260 -0.00036 -0.00001 0.00050 0.00051 2.09311 A17 2.09498 0.00015 -0.00001 0.00059 0.00057 2.09555 A18 2.09560 0.00021 0.00002 -0.00109 -0.00108 2.09452 A19 1.94845 0.00048 0.00075 0.00318 0.00414 1.95260 A20 2.00060 0.00061 -0.00102 -0.01120 -0.01294 1.98766 A21 1.90746 -0.00056 -0.00044 0.00856 0.00831 1.91577 A22 1.89728 -0.00170 0.00054 -0.00010 0.00073 1.89801 A23 1.82193 0.00029 -0.00060 -0.00486 -0.00555 1.81639 A24 1.87837 0.00088 0.00081 0.00511 0.00609 1.88446 A25 1.95927 0.00024 0.00042 0.00112 0.00150 1.96077 A26 1.90263 0.00158 -0.00216 -0.00358 -0.00588 1.89675 A27 1.98240 -0.00131 0.00049 -0.00101 -0.00042 1.98198 A28 1.91177 0.00006 0.00034 0.00049 0.00087 1.91263 A29 1.92195 -0.00057 0.00093 0.00279 0.00372 1.92567 A30 1.77636 0.00007 -0.00016 -0.00001 -0.00012 1.77623 A31 2.10006 -0.00180 -0.00178 0.00548 0.00337 2.10342 A32 1.77816 0.00001 -0.00091 -0.00143 -0.00321 1.77496 A33 1.81499 -0.00145 -0.00080 -0.00238 -0.00305 1.81195 A34 1.90659 0.00001 -0.00027 -0.00190 -0.00199 1.90460 D1 0.00496 -0.00012 -0.00023 -0.00104 -0.00126 0.00370 D2 3.13403 -0.00021 -0.00035 0.00103 0.00067 3.13471 D3 -3.13216 -0.00010 -0.00025 -0.00234 -0.00258 -3.13474 D4 -0.00309 -0.00018 -0.00038 -0.00026 -0.00065 -0.00373 D5 0.02313 -0.00003 0.00071 -0.00118 -0.00047 0.02266 D6 -3.12269 -0.00011 0.00055 -0.00210 -0.00154 -3.12423 D7 -3.12294 -0.00006 0.00073 0.00011 0.00085 -3.12209 D8 0.01443 -0.00013 0.00058 -0.00080 -0.00023 0.01420 D9 -0.03740 0.00008 -0.00074 0.00260 0.00183 -0.03556 D10 3.08503 -0.00059 -0.00320 0.00198 -0.00122 3.08381 D11 3.11675 0.00017 -0.00061 0.00053 -0.00009 3.11666 D12 -0.04401 -0.00050 -0.00307 -0.00009 -0.00315 -0.04716 D13 0.04213 0.00006 0.00123 -0.00193 -0.00068 0.04146 D14 -3.05324 -0.00014 0.00268 -0.00178 0.00094 -3.05231 D15 -3.07979 0.00073 0.00374 -0.00147 0.00224 -3.07755 D16 0.10802 0.00053 0.00519 -0.00132 0.00385 0.11187 D17 0.36868 0.00121 -0.00372 -0.04665 -0.05026 0.31841 D18 2.53553 -0.00022 -0.00318 -0.05302 -0.05607 2.47947 D19 -1.63786 0.00092 -0.00315 -0.04769 -0.05091 -1.68878 D20 -2.79258 0.00054 -0.00623 -0.04719 -0.05327 -2.84585 D21 -0.62572 -0.00089 -0.00569 -0.05356 -0.05907 -0.68480 D22 1.48406 0.00025 -0.00566 -0.04822 -0.05392 1.43014 D23 -0.01456 -0.00019 -0.00075 -0.00026 -0.00101 -0.01557 D24 3.12363 0.00012 -0.00063 0.00278 0.00215 3.12578 D25 3.08118 -0.00004 -0.00223 -0.00062 -0.00288 3.07830 D26 -0.06382 0.00028 -0.00212 0.00242 0.00028 -0.06354 D27 -1.36792 -0.00014 0.00102 0.02718 0.02822 -1.33970 D28 0.75348 0.00119 0.00023 0.02605 0.02623 0.77971 D29 2.72056 0.00152 -0.00103 0.02327 0.02223 2.74279 D30 1.81964 -0.00030 0.00247 0.02742 0.02994 1.84958 D31 -2.34215 0.00103 0.00168 0.02629 0.02795 -2.31420 D32 -0.37507 0.00135 0.00042 0.02351 0.02395 -0.35112 D33 -0.01825 0.00017 -0.00022 0.00184 0.00161 -0.01664 D34 3.12757 0.00024 -0.00007 0.00274 0.00268 3.13025 D35 3.12674 -0.00015 -0.00033 -0.00120 -0.00155 3.12519 D36 -0.01062 -0.00007 -0.00018 -0.00029 -0.00048 -0.01111 D37 0.29226 0.00069 0.00044 0.07403 0.07442 0.36669 D38 2.27398 0.00021 -0.00044 0.07064 0.07009 2.34407 D39 2.48605 0.00041 0.00111 0.06982 0.07092 2.55697 D40 -1.81542 -0.00007 0.00023 0.06643 0.06659 -1.74883 D41 -1.83347 0.00036 0.00108 0.06667 0.06787 -1.76560 D42 0.14824 -0.00012 0.00020 0.06328 0.06354 0.21178 D43 -1.09214 -0.00067 -0.00570 0.01205 0.00653 -1.08561 D44 1.05788 0.00069 -0.00635 0.01143 0.00514 1.06302 D45 3.09189 0.00010 -0.00523 0.01480 0.00966 3.10156 D46 0.55278 -0.00059 0.00485 -0.05707 -0.05230 0.50048 D47 -1.35974 0.00102 0.00623 -0.05311 -0.04680 -1.40655 Item Value Threshold Converged? Maximum Force 0.004507 0.000450 NO RMS Force 0.000927 0.000300 NO Maximum Displacement 0.185906 0.001800 NO RMS Displacement 0.033922 0.001200 NO Predicted change in Energy=-6.530280D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.414453 -0.721725 -0.303036 2 6 0 -2.025640 -0.761623 -0.167967 3 6 0 -1.303030 0.419385 0.074812 4 6 0 -1.992540 1.647267 0.136747 5 6 0 -3.388724 1.677558 0.007049 6 6 0 -4.098730 0.494167 -0.202413 7 1 0 0.595035 -0.601483 -0.079870 8 1 0 -3.967129 -1.642476 -0.484652 9 1 0 -1.505097 -1.713176 -0.241628 10 6 0 0.168857 0.349948 0.289990 11 6 0 -1.227775 2.932663 0.280215 12 1 0 -3.921310 2.624750 0.069807 13 1 0 -5.183101 0.518645 -0.292214 14 1 0 -0.864326 3.093280 1.314217 15 8 0 -0.113141 2.907363 -0.622914 16 8 0 2.023053 2.154408 0.596225 17 16 0 1.094519 1.740839 -0.460637 18 1 0 -1.785299 3.821181 -0.073960 19 1 0 0.389648 0.339439 1.380595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395936 0.000000 3 C 2.429610 1.405662 0.000000 4 C 2.797744 2.428312 1.409594 0.000000 5 C 2.419375 2.799685 2.436742 1.402523 0.000000 6 C 1.398840 2.424025 2.810406 2.425017 1.395850 7 H 4.017494 2.627041 2.160729 3.435017 4.590416 8 H 1.089136 2.155358 3.414922 3.886843 3.405723 9 H 2.152298 1.087127 2.165359 3.416628 3.886769 10 C 3.786855 2.502226 1.489152 2.525501 3.807753 11 C 4.298406 3.805944 2.522780 1.502561 2.513883 12 H 3.405115 3.888139 3.423309 2.163355 1.088466 13 H 2.160266 3.409411 3.898655 3.411375 2.156949 14 H 4.865483 4.290199 2.979649 2.179508 3.175774 15 O 4.916428 4.162463 2.844767 2.386853 3.555098 16 O 6.216694 5.047687 3.787480 4.073487 5.464600 17 S 5.140028 4.010407 2.789478 3.145720 4.508015 18 H 4.831627 4.590065 3.439031 2.193911 2.678181 19 H 4.293236 3.073110 2.139304 2.988711 4.237133 6 7 8 9 10 6 C 0.000000 7 H 4.821503 0.000000 8 H 2.159218 4.696898 0.000000 9 H 3.406000 2.381718 2.475007 0.000000 10 C 4.298320 1.106185 4.655771 2.709469 0.000000 11 C 3.797574 3.992804 5.387112 4.683273 2.936169 12 H 2.155218 5.552328 4.303341 4.975206 4.685367 13 H 1.088359 5.889536 2.487180 4.302476 5.386174 14 H 4.417796 4.210047 5.940598 5.092472 3.105218 15 O 4.678168 3.620554 5.964342 4.840693 2.730071 16 O 6.393000 3.176676 7.174043 5.301702 2.605359 17 S 5.347027 2.425064 6.088322 4.328532 1.831629 18 H 4.054317 5.022547 5.897508 5.543982 4.000080 19 H 4.761869 1.749422 5.136988 3.230309 1.112780 11 12 13 14 15 11 C 0.000000 12 H 2.719230 0.000000 13 H 4.669022 2.481704 0.000000 14 H 1.107724 3.333650 5.278370 0.000000 15 O 1.434814 3.880964 5.614253 2.085982 0.000000 16 O 3.357593 5.986133 7.442695 3.119929 2.572269 17 S 2.713366 5.120665 6.397706 2.969222 1.686878 18 H 1.107130 2.452481 4.743358 1.817983 1.983060 19 H 3.248339 5.052244 5.821163 3.026632 3.295616 16 17 18 19 16 O 0.000000 17 S 1.466347 0.000000 18 H 4.210799 3.573611 0.000000 19 H 2.564636 2.418863 4.355302 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 -2.995102 -0.934219 -0.159893 2 6 0 -1.718569 -1.489916 -0.058394 3 6 0 -0.600872 -0.664013 0.152614 4 6 0 -0.779955 0.732683 0.216850 5 6 0 -2.066765 1.282233 0.121013 6 6 0 -3.172761 0.449471 -0.056969 7 1 0 0.773636 -2.320444 -0.036369 8 1 0 -3.856370 -1.582101 -0.317004 9 1 0 -1.593276 -2.567184 -0.133490 10 6 0 0.743832 -1.278002 0.332510 11 6 0 0.413121 1.639477 0.326315 12 1 0 -2.205149 2.359934 0.185559 13 1 0 -4.171533 0.877191 -0.120486 14 1 0 0.838167 1.654566 1.349135 15 8 0 1.412708 1.197852 -0.603462 16 8 0 3.145350 -0.296514 0.571865 17 16 0 2.101242 -0.335126 -0.456979 18 1 0 0.218389 2.671304 -0.024613 19 1 0 0.974224 -1.368235 1.417432 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4142008 0.6881975 0.5663938 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 340.9375148745 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000191 -0.000775 -0.000979 Ang= 0.14 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) = -0.786080067873E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9977 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 0.000413737 -0.000618871 0.000044479 2 6 -0.000919913 0.000878332 0.000679047 3 6 0.002191256 0.001332541 -0.000725043 4 6 -0.001298986 -0.000026955 -0.000229573 5 6 0.001368843 -0.001529602 0.000123616 6 6 -0.000397668 0.000337139 0.000180296 7 1 0.000762044 0.001057131 -0.001157831 8 1 -0.000102306 -0.000084441 -0.000011283 9 1 0.000357576 -0.000476021 0.000063770 10 6 -0.004482523 -0.000689679 0.002185355 11 6 0.005184653 -0.003905207 -0.000971399 12 1 -0.000043207 0.000416928 -0.000217229 13 1 -0.000101757 -0.000039508 -0.000184657 14 1 -0.000520627 0.000822183 -0.000641333 15 8 0.002196482 -0.001268231 0.000093282 16 8 -0.000996429 -0.000917443 -0.000591883 17 16 -0.001651391 0.004380174 -0.001076007 18 1 -0.001267764 0.000624732 0.001390955 19 1 -0.000692021 -0.000293204 0.001045438 ------------------------------------------------------------------- Cartesian Forces: Max 0.005184653 RMS 0.001491266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004526319 RMS 0.000880379 Search for a local minimum. Step number 32 out of a maximum of 111 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 30 31 32 DE= -9.94D-05 DEPred=-6.53D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 9.5802D-01 7.1064D-01 Trust test= 1.52D+00 RLast= 2.37D-01 DXMaxT set to 7.11D-01 ITU= 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00056 0.00635 0.00856 0.01874 0.01995 Eigenvalues --- 0.02023 0.02146 0.02174 0.02195 0.02216 Eigenvalues --- 0.02324 0.04362 0.06607 0.06919 0.07262 Eigenvalues --- 0.08879 0.10779 0.11697 0.12503 0.12579 Eigenvalues --- 0.13846 0.15818 0.16000 0.16005 0.16011 Eigenvalues --- 0.18079 0.21090 0.22000 0.22854 0.23648 Eigenvalues --- 0.24906 0.27750 0.33401 0.33670 0.33686 Eigenvalues --- 0.33707 0.35139 0.36872 0.37419 0.38183 Eigenvalues --- 0.38913 0.39841 0.40820 0.41852 0.44994 Eigenvalues --- 0.46924 0.48043 0.48812 0.58147 0.86007 Eigenvalues --- 1.14884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 RFO step: Lambda=-9.33342767D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.15652 -0.95411 -0.20241 Iteration 1 RMS(Cart)= 0.03321548 RMS(Int)= 0.00077360 Iteration 2 RMS(Cart)= 0.00084931 RMS(Int)= 0.00039944 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00039944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63794 -0.00039 0.00136 -0.00056 0.00087 2.63880 R2 2.64342 0.00016 -0.00248 0.00136 -0.00097 2.64245 R3 2.05817 0.00013 0.00004 0.00009 0.00013 2.05830 R4 2.65632 0.00003 -0.00190 -0.00003 -0.00202 2.65430 R5 2.05437 0.00058 0.00014 0.00049 0.00064 2.05501 R6 2.66375 -0.00246 0.00236 -0.00204 0.00016 2.66391 R7 2.81409 -0.00341 -0.00232 -0.00206 -0.00450 2.80959 R8 2.65038 -0.00077 -0.00310 0.00114 -0.00203 2.64835 R9 2.83943 0.00024 -0.00149 0.00143 0.00010 2.83953 R10 2.63777 0.00022 0.00126 0.00001 0.00136 2.63913 R11 2.05690 0.00037 -0.00016 0.00067 0.00051 2.05741 R12 2.05670 0.00012 -0.00002 0.00015 0.00013 2.05683 R13 2.09039 -0.00023 -0.00125 0.00088 -0.00037 2.09002 R14 3.46128 0.00150 0.00682 0.00357 0.01011 3.47139 R15 2.10285 0.00089 -0.00032 -0.00156 -0.00188 2.10097 R16 2.09330 -0.00065 -0.00078 -0.00009 -0.00087 2.09243 R17 2.71141 -0.00096 0.00167 -0.00225 -0.00028 2.71112 R18 2.09217 0.00069 -0.00160 0.00134 -0.00026 2.09191 R19 3.18774 -0.00453 0.00225 0.00126 0.00353 3.19127 R20 2.77099 -0.00132 -0.00162 -0.00130 -0.00293 2.76807 A1 2.09967 -0.00065 0.00024 -0.00063 -0.00036 2.09931 A2 2.09073 0.00037 -0.00105 0.00039 -0.00067 2.09006 A3 2.09278 0.00028 0.00082 0.00023 0.00104 2.09381 A4 2.09919 0.00020 -0.00072 0.00084 -0.00010 2.09909 A5 2.08845 0.00000 -0.00046 0.00011 -0.00025 2.08820 A6 2.09550 -0.00020 0.00121 -0.00097 0.00035 2.09585 A7 2.08059 0.00057 0.00033 0.00042 0.00093 2.08153 A8 2.08736 0.00028 0.00892 -0.00215 0.00760 2.09495 A9 2.11502 -0.00086 -0.00918 0.00162 -0.00862 2.10640 A10 2.09635 -0.00034 0.00011 -0.00060 -0.00040 2.09595 A11 2.09488 -0.00090 -0.00456 -0.00078 -0.00617 2.08870 A12 2.09097 0.00123 0.00450 0.00150 0.00672 2.09769 A13 2.09662 0.00059 -0.00041 0.00082 0.00024 2.09685 A14 2.09503 -0.00043 0.00102 -0.00053 0.00058 2.09561 A15 2.09154 -0.00016 -0.00061 -0.00030 -0.00082 2.09072 A16 2.09311 -0.00038 0.00062 -0.00073 -0.00006 2.09305 A17 2.09555 0.00012 0.00067 0.00023 0.00088 2.09642 A18 2.09452 0.00026 -0.00129 0.00050 -0.00082 2.09370 A19 1.95260 0.00039 0.00337 -0.00087 0.00282 1.95542 A20 1.98766 0.00083 -0.01305 -0.00031 -0.01500 1.97266 A21 1.91577 -0.00075 0.01045 0.00104 0.01197 1.92774 A22 1.89801 -0.00151 -0.00017 -0.00813 -0.00761 1.89040 A23 1.81639 0.00051 -0.00528 0.00366 -0.00180 1.81458 A24 1.88446 0.00051 0.00552 0.00516 0.01101 1.89547 A25 1.96077 0.00021 0.00094 0.00114 0.00198 1.96276 A26 1.89675 0.00188 -0.00272 0.00279 -0.00051 1.89623 A27 1.98198 -0.00115 -0.00141 -0.00102 -0.00210 1.97988 A28 1.91263 -0.00014 0.00036 0.00024 0.00075 1.91338 A29 1.92567 -0.00072 0.00254 -0.00531 -0.00282 1.92285 A30 1.77623 -0.00002 0.00016 0.00250 0.00288 1.77911 A31 2.10342 -0.00190 0.00725 -0.00573 0.00032 2.10374 A32 1.77496 0.00016 -0.00199 0.00263 -0.00163 1.77333 A33 1.81195 -0.00107 -0.00201 0.00073 -0.00090 1.81105 A34 1.90460 0.00008 -0.00179 -0.00226 -0.00365 1.90095 D1 0.00370 -0.00007 -0.00103 0.00018 -0.00083 0.00287 D2 3.13471 -0.00023 0.00145 -0.00235 -0.00091 3.13380 D3 -3.13474 -0.00001 -0.00251 0.00136 -0.00113 -3.13586 D4 -0.00373 -0.00017 -0.00003 -0.00117 -0.00121 -0.00494 D5 0.02266 0.00000 -0.00187 -0.00132 -0.00317 0.01949 D6 -3.12423 -0.00007 -0.00283 -0.00068 -0.00352 -3.12776 D7 -3.12209 -0.00006 -0.00040 -0.00250 -0.00287 -3.12496 D8 0.01420 -0.00013 -0.00136 -0.00186 -0.00323 0.01097 D9 -0.03556 0.00000 0.00352 0.00236 0.00580 -0.02976 D10 3.08381 -0.00054 0.00463 -0.00298 0.00164 3.08545 D11 3.11666 0.00015 0.00104 0.00489 0.00588 3.12255 D12 -0.04716 -0.00039 0.00215 -0.00046 0.00173 -0.04543 D13 0.04146 0.00010 -0.00310 -0.00384 -0.00686 0.03460 D14 -3.05231 -0.00002 -0.00397 -0.00692 -0.01073 -3.06303 D15 -3.07755 0.00063 -0.00446 0.00164 -0.00289 -3.08044 D16 0.11187 0.00051 -0.00534 -0.00144 -0.00675 0.10512 D17 0.31841 0.00116 -0.05111 0.02358 -0.02726 0.29115 D18 2.47947 0.00010 -0.05884 0.01173 -0.04670 2.43277 D19 -1.68878 0.00077 -0.05293 0.01896 -0.03411 -1.72289 D20 -2.84585 0.00063 -0.04985 0.01812 -0.03135 -2.87720 D21 -0.68480 -0.00043 -0.05758 0.00627 -0.05079 -0.73559 D22 1.43014 0.00024 -0.05168 0.01349 -0.03820 1.39194 D23 -0.01557 -0.00015 0.00023 0.00276 0.00297 -0.01261 D24 3.12578 0.00009 0.00368 0.00086 0.00455 3.13033 D25 3.07830 -0.00009 0.00087 0.00576 0.00650 3.08479 D26 -0.06354 0.00015 0.00432 0.00386 0.00808 -0.05546 D27 -1.33970 -0.00024 0.03071 0.00011 0.03089 -1.30880 D28 0.77971 0.00102 0.02989 0.00307 0.03277 0.81248 D29 2.74279 0.00152 0.02765 0.00727 0.03482 2.77761 D30 1.84958 -0.00031 0.02996 -0.00290 0.02722 1.87680 D31 -2.31420 0.00094 0.02914 0.00006 0.02910 -2.28510 D32 -0.35112 0.00144 0.02689 0.00426 0.03115 -0.31997 D33 -0.01664 0.00010 0.00228 -0.00016 0.00209 -0.01456 D34 3.13025 0.00017 0.00323 -0.00080 0.00244 3.13268 D35 3.12519 -0.00014 -0.00116 0.00173 0.00051 3.12570 D36 -0.01111 -0.00007 -0.00021 0.00110 0.00086 -0.01025 D37 0.36669 0.00037 0.08525 -0.00734 0.07781 0.44450 D38 2.34407 0.00016 0.08190 -0.00860 0.07299 2.41706 D39 2.55697 0.00031 0.07992 -0.01509 0.06493 2.62190 D40 -1.74883 0.00010 0.07657 -0.01635 0.06011 -1.68872 D41 -1.76560 0.00042 0.07645 -0.01223 0.06454 -1.70106 D42 0.21178 0.00021 0.07310 -0.01349 0.05973 0.27151 D43 -1.08561 -0.00063 0.01831 -0.00283 0.01601 -1.06959 D44 1.06302 0.00075 0.01793 0.00053 0.01861 1.08163 D45 3.10156 -0.00013 0.02105 -0.00416 0.01717 3.11872 D46 0.50048 -0.00035 -0.06963 0.00468 -0.06510 0.43538 D47 -1.40655 0.00074 -0.06588 0.00347 -0.06216 -1.46870 Item Value Threshold Converged? Maximum Force 0.004526 0.000450 NO RMS Force 0.000880 0.000300 NO Maximum Displacement 0.196265 0.001800 NO RMS Displacement 0.033383 0.001200 NO Predicted change in Energy=-1.017698D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.413915 -0.722568 -0.314238 2 6 0 -2.026243 -0.762380 -0.163583 3 6 0 -1.306869 0.418213 0.084594 4 6 0 -1.996860 1.646071 0.143535 5 6 0 -3.390297 1.676715 -0.002914 6 6 0 -4.098508 0.493275 -0.222724 7 1 0 0.596518 -0.598388 -0.021639 8 1 0 -3.963962 -1.643916 -0.501133 9 1 0 -1.505139 -1.714581 -0.229461 10 6 0 0.160789 0.360738 0.315161 11 6 0 -1.225973 2.925464 0.307039 12 1 0 -3.924008 2.624005 0.053145 13 1 0 -5.181540 0.519460 -0.327749 14 1 0 -0.849508 3.063499 1.339150 15 8 0 -0.123532 2.917249 -0.611014 16 8 0 2.061732 2.137165 0.492366 17 16 0 1.071281 1.728407 -0.506412 18 1 0 -1.787564 3.822490 -0.017604 19 1 0 0.384414 0.389492 1.403846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396394 0.000000 3 C 2.429010 1.404596 0.000000 4 C 2.797866 2.428131 1.409680 0.000000 5 C 2.419513 2.799222 2.435603 1.401447 0.000000 6 C 1.398326 2.423726 2.809506 2.424872 1.396570 7 H 4.023010 2.631714 2.160473 3.433727 4.590331 8 H 1.089203 2.155411 3.414029 3.887043 3.406451 9 H 2.152836 1.087464 2.164890 3.416855 3.886649 10 C 3.787903 2.504736 1.486770 2.517337 3.800419 11 C 4.298978 3.802908 2.518399 1.502613 2.517885 12 H 3.405101 3.887941 3.422854 2.162967 1.088737 13 H 2.160396 3.409686 3.897865 3.410798 2.157152 14 H 4.862528 4.275542 2.963213 2.180600 3.190598 15 O 4.915584 4.166554 2.851200 2.386335 3.546895 16 O 6.229880 5.054619 3.803755 4.103051 5.493810 17 S 5.114802 3.989513 2.778758 3.137308 4.490197 18 H 4.836379 4.593399 3.439567 2.192390 2.678305 19 H 4.314602 3.097565 2.145155 2.972850 4.228991 6 7 8 9 10 6 C 0.000000 7 H 4.824461 0.000000 8 H 2.159445 4.703298 0.000000 9 H 3.405912 2.388731 2.474795 0.000000 10 C 4.295171 1.105990 4.658169 2.716409 0.000000 11 C 3.801006 3.980833 5.387853 4.679293 2.915646 12 H 2.155588 5.551987 4.303948 4.975352 4.677243 13 H 1.088428 5.893151 2.488525 4.303083 5.383215 14 H 4.427358 4.165591 5.936853 5.071533 3.061727 15 O 4.671921 3.636694 5.963657 4.848533 2.733933 16 O 6.415784 3.145521 7.182799 5.299014 2.607811 17 S 5.322852 2.423712 6.060220 4.309155 1.836981 18 H 4.057857 5.022751 5.903567 5.548316 3.986295 19 H 4.770019 1.747255 5.164500 3.265765 1.111787 11 12 13 14 15 11 C 0.000000 12 H 2.726671 0.000000 13 H 4.673149 2.481043 0.000000 14 H 1.107264 3.361476 5.293126 0.000000 15 O 1.434665 3.869202 5.604736 2.086042 0.000000 16 O 3.385966 6.021547 7.466897 3.170246 2.569312 17 S 2.715147 5.105695 6.371126 2.979597 1.688747 18 H 1.106994 2.450667 4.746079 1.815709 1.985094 19 H 3.198044 5.037851 5.830536 2.945686 3.272190 16 17 18 19 16 O 0.000000 17 S 1.464798 0.000000 18 H 4.232904 3.577305 0.000000 19 H 2.588156 2.431783 4.303892 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 -2.988024 -0.941205 -0.175133 2 6 0 -1.711678 -1.492884 -0.046654 3 6 0 -0.600467 -0.662641 0.174247 4 6 0 -0.783744 0.734026 0.228355 5 6 0 -2.068763 1.279362 0.104296 6 6 0 -3.170099 0.442500 -0.088390 7 1 0 0.786665 -2.314348 0.050272 8 1 0 -3.844543 -1.593317 -0.340929 9 1 0 -1.582930 -2.570924 -0.108551 10 6 0 0.745167 -1.259952 0.381545 11 6 0 0.410282 1.636335 0.362466 12 1 0 -2.211233 2.357466 0.156646 13 1 0 -4.167809 0.868607 -0.176046 14 1 0 0.831681 1.630890 1.386393 15 8 0 1.412187 1.213461 -0.573284 16 8 0 3.173049 -0.316034 0.504384 17 16 0 2.081835 -0.333571 -0.472641 18 1 0 0.215637 2.675815 0.035312 19 1 0 0.985237 -1.309714 1.465963 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4155113 0.6889781 0.5668820 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 340.9416829471 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000551 -0.000633 -0.000527 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787361451082E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9977 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 0.000528935 -0.000722908 -0.000009151 2 6 -0.000835041 0.000251175 0.000394359 3 6 0.001508446 0.001257037 0.000425385 4 6 -0.001190836 0.000084772 0.000174999 5 6 0.000777993 -0.001187091 -0.000082990 6 6 -0.000342318 0.000658044 0.000153883 7 1 0.000688995 0.000610365 -0.000891861 8 1 -0.000130569 -0.000026843 0.000002784 9 1 0.000304607 -0.000341780 0.000033665 10 6 -0.002396933 -0.000481744 -0.000002572 11 6 0.004445416 -0.003430443 -0.001398370 12 1 0.000015790 0.000330182 -0.000137677 13 1 -0.000064576 -0.000085587 -0.000115523 14 1 -0.000419524 0.000636642 -0.000503827 15 8 0.001935499 -0.001591952 -0.000165892 16 8 -0.000166963 -0.000718964 -0.000096283 17 16 -0.002789730 0.003591421 0.000355515 18 1 -0.001007860 0.000792773 0.001185967 19 1 -0.000861330 0.000374901 0.000677589 ------------------------------------------------------------------- Cartesian Forces: Max 0.004445416 RMS 0.001215323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004200135 RMS 0.000725095 Search for a local minimum. Step number 33 out of a maximum of 111 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 30 31 32 33 DE= -1.28D-04 DEPred=-1.02D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 1.1952D+00 6.8619D-01 Trust test= 1.26D+00 RLast= 2.29D-01 DXMaxT set to 7.11D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00071 0.00632 0.00756 0.01874 0.01988 Eigenvalues --- 0.02022 0.02142 0.02169 0.02193 0.02213 Eigenvalues --- 0.02321 0.04282 0.06573 0.06770 0.07580 Eigenvalues --- 0.08876 0.10878 0.11654 0.12442 0.12720 Eigenvalues --- 0.13414 0.15806 0.16000 0.16005 0.16012 Eigenvalues --- 0.17998 0.20950 0.22000 0.22875 0.23516 Eigenvalues --- 0.24908 0.27449 0.33459 0.33670 0.33686 Eigenvalues --- 0.33711 0.35250 0.36826 0.37502 0.38177 Eigenvalues --- 0.38813 0.39914 0.40615 0.41991 0.45451 Eigenvalues --- 0.46946 0.47991 0.48743 0.58307 0.84613 Eigenvalues --- 1.00690 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 RFO step: Lambda=-6.28435917D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.05785 -2.40523 1.29003 0.05735 Iteration 1 RMS(Cart)= 0.01761156 RMS(Int)= 0.00053024 Iteration 2 RMS(Cart)= 0.00023497 RMS(Int)= 0.00049259 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00049259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63880 -0.00030 -0.00053 -0.00067 -0.00128 2.63752 R2 2.64245 0.00048 0.00127 -0.00071 0.00036 2.64281 R3 2.05830 0.00009 0.00013 -0.00023 -0.00010 2.05819 R4 2.65430 0.00034 -0.00036 0.00223 0.00198 2.65628 R5 2.05501 0.00044 0.00065 0.00029 0.00093 2.05594 R6 2.66391 -0.00183 -0.00110 -0.00054 -0.00143 2.66248 R7 2.80959 -0.00242 -0.00183 0.00075 -0.00085 2.80874 R8 2.64835 -0.00049 0.00111 -0.00186 -0.00066 2.64769 R9 2.83953 0.00024 0.00078 -0.00104 -0.00051 2.83902 R10 2.63913 0.00008 0.00002 -0.00111 -0.00121 2.63793 R11 2.05741 0.00027 0.00086 -0.00033 0.00053 2.05794 R12 2.05683 0.00007 0.00024 -0.00044 -0.00020 2.05663 R13 2.09002 0.00001 0.00071 0.00045 0.00116 2.09118 R14 3.47139 0.00009 0.00379 0.00153 0.00570 3.47709 R15 2.10097 0.00050 -0.00161 -0.00019 -0.00180 2.09917 R16 2.09243 -0.00053 -0.00006 0.00013 0.00007 2.09249 R17 2.71112 -0.00097 -0.00362 0.00028 -0.00373 2.70739 R18 2.09191 0.00081 0.00194 0.00012 0.00206 2.09397 R19 3.19127 -0.00420 0.00065 -0.00498 -0.00440 3.18687 R20 2.76807 -0.00038 -0.00174 0.00072 -0.00102 2.76705 A1 2.09931 -0.00046 -0.00073 -0.00018 -0.00095 2.09836 A2 2.09006 0.00033 0.00056 0.00061 0.00119 2.09125 A3 2.09381 0.00013 0.00016 -0.00042 -0.00024 2.09357 A4 2.09909 -0.00001 0.00118 -0.00028 0.00118 2.10027 A5 2.08820 0.00012 0.00035 -0.00026 -0.00004 2.08816 A6 2.09585 -0.00011 -0.00156 0.00058 -0.00112 2.09473 A7 2.08153 0.00050 0.00026 -0.00061 -0.00065 2.08088 A8 2.09495 0.00032 -0.00267 -0.00010 -0.00389 2.09106 A9 2.10640 -0.00083 0.00236 0.00072 0.00451 2.11091 A10 2.09595 -0.00018 -0.00090 0.00035 -0.00066 2.09529 A11 2.08870 -0.00095 -0.00001 0.00006 0.00105 2.08976 A12 2.09769 0.00113 0.00113 -0.00041 -0.00019 2.09750 A13 2.09685 0.00035 0.00111 0.00040 0.00173 2.09859 A14 2.09561 -0.00033 -0.00068 -0.00085 -0.00164 2.09398 A15 2.09072 -0.00002 -0.00044 0.00044 -0.00010 2.09062 A16 2.09305 -0.00021 -0.00076 0.00043 -0.00041 2.09265 A17 2.09642 0.00000 0.00016 -0.00055 -0.00035 2.09607 A18 2.09370 0.00021 0.00060 0.00012 0.00076 2.09446 A19 1.95542 0.00033 -0.00220 0.00140 -0.00141 1.95400 A20 1.97266 0.00103 0.00103 0.00127 0.00437 1.97703 A21 1.92774 -0.00094 0.00123 -0.00184 -0.00122 1.92652 A22 1.89040 -0.00104 -0.00875 -0.00257 -0.01224 1.87816 A23 1.81458 0.00063 0.00525 0.00237 0.00791 1.82250 A24 1.89547 -0.00007 0.00387 -0.00063 0.00277 1.89824 A25 1.96276 0.00006 0.00030 -0.00045 -0.00005 1.96270 A26 1.89623 0.00186 0.00622 -0.00010 0.00673 1.90296 A27 1.97988 -0.00083 -0.00140 -0.00081 -0.00262 1.97726 A28 1.91338 -0.00035 -0.00019 0.00085 0.00048 1.91386 A29 1.92285 -0.00063 -0.00749 -0.00158 -0.00905 1.91380 A30 1.77911 -0.00006 0.00313 0.00246 0.00537 1.78448 A31 2.10374 -0.00167 -0.00515 -0.00182 -0.00572 2.09802 A32 1.77333 0.00036 0.00211 0.00117 0.00601 1.77934 A33 1.81105 -0.00071 0.00272 -0.00253 -0.00024 1.81081 A34 1.90095 0.00026 -0.00132 0.00099 -0.00086 1.90009 D1 0.00287 -0.00002 0.00070 -0.00156 -0.00088 0.00199 D2 3.13380 -0.00013 -0.00206 0.00392 0.00189 3.13569 D3 -3.13586 0.00001 0.00215 -0.00423 -0.00211 -3.13797 D4 -0.00494 -0.00009 -0.00061 0.00125 0.00066 -0.00428 D5 0.01949 0.00001 -0.00234 -0.00148 -0.00385 0.01564 D6 -3.12776 -0.00005 -0.00135 -0.00253 -0.00387 -3.13163 D7 -3.12496 -0.00003 -0.00379 0.00119 -0.00262 -3.12759 D8 0.01097 -0.00009 -0.00280 0.00014 -0.00264 0.00833 D9 -0.02976 -0.00004 0.00327 0.00378 0.00713 -0.02263 D10 3.08545 -0.00031 0.00167 0.00410 0.00580 3.09125 D11 3.12255 0.00007 0.00602 -0.00173 0.00434 3.12689 D12 -0.04543 -0.00021 0.00443 -0.00141 0.00301 -0.04242 D13 0.03460 0.00009 -0.00569 -0.00297 -0.00875 0.02585 D14 -3.06303 0.00008 -0.01118 -0.00304 -0.01437 -3.07740 D15 -3.08044 0.00035 -0.00407 -0.00327 -0.00727 -3.08771 D16 0.10512 0.00034 -0.00956 -0.00335 -0.01289 0.09223 D17 0.29115 0.00078 0.03690 0.00984 0.04641 0.33756 D18 2.43277 0.00043 0.02444 0.00847 0.03245 2.46522 D19 -1.72289 0.00038 0.03083 0.00721 0.03824 -1.68465 D20 -2.87720 0.00052 0.03528 0.01014 0.04498 -2.83223 D21 -0.73559 0.00018 0.02283 0.00877 0.03102 -0.70457 D22 1.39194 0.00013 0.02921 0.00751 0.03680 1.42875 D23 -0.01261 -0.00008 0.00411 -0.00006 0.00409 -0.00852 D24 3.13033 0.00008 0.00158 0.00409 0.00566 3.13599 D25 3.08479 -0.00013 0.00957 0.00003 0.00977 3.09456 D26 -0.05546 0.00003 0.00704 0.00418 0.01133 -0.04412 D27 -1.30880 -0.00031 -0.00479 0.00080 -0.00407 -1.31288 D28 0.81248 0.00057 -0.00054 0.00151 0.00118 0.81367 D29 2.77761 0.00118 0.00634 0.00401 0.01041 2.78803 D30 1.87680 -0.00028 -0.01022 0.00071 -0.00969 1.86711 D31 -2.28510 0.00060 -0.00597 0.00142 -0.00444 -2.28954 D32 -0.31997 0.00121 0.00091 0.00392 0.00480 -0.31517 D33 -0.01456 0.00003 -0.00008 0.00227 0.00222 -0.01234 D34 3.13268 0.00010 -0.00107 0.00332 0.00224 3.13493 D35 3.12570 -0.00013 0.00245 -0.00187 0.00066 3.12635 D36 -0.01025 -0.00007 0.00146 -0.00081 0.00068 -0.00957 D37 0.44450 -0.00014 -0.01773 -0.01044 -0.02802 0.41648 D38 2.41706 0.00003 -0.01746 -0.00978 -0.02689 2.39017 D39 2.62190 0.00023 -0.02628 -0.00966 -0.03591 2.58599 D40 -1.68872 0.00040 -0.02601 -0.00901 -0.03479 -1.72351 D41 -1.70106 0.00041 -0.02259 -0.00849 -0.03146 -1.73252 D42 0.27151 0.00059 -0.02232 -0.00784 -0.03033 0.24117 D43 -1.06959 -0.00056 0.00509 -0.00592 -0.00145 -1.07104 D44 1.08163 0.00050 0.00937 -0.00600 0.00318 1.08481 D45 3.11872 -0.00039 0.00234 -0.00620 -0.00422 3.11450 D46 0.43538 0.00004 0.00419 0.00927 0.01368 0.44906 D47 -1.46870 0.00059 0.00064 0.01124 0.01162 -1.45708 Item Value Threshold Converged? Maximum Force 0.004200 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.097651 0.001800 NO RMS Displacement 0.017618 0.001200 NO Predicted change in Energy=-3.232624D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.415943 -0.724200 -0.300842 2 6 0 -2.028770 -0.763883 -0.151859 3 6 0 -1.305664 0.418711 0.081431 4 6 0 -1.994237 1.646722 0.135531 5 6 0 -3.387304 1.677062 -0.011168 6 6 0 -4.097998 0.494140 -0.221483 7 1 0 0.597318 -0.590438 -0.073313 8 1 0 -3.968235 -1.646070 -0.477964 9 1 0 -1.508418 -1.717573 -0.209821 10 6 0 0.162801 0.355467 0.302232 11 6 0 -1.224273 2.926059 0.301333 12 1 0 -3.918856 2.626365 0.036082 13 1 0 -5.180679 0.521460 -0.328714 14 1 0 -0.856546 3.067282 1.336199 15 8 0 -0.116982 2.926084 -0.607789 16 8 0 2.047199 2.146530 0.529634 17 16 0 1.077551 1.741498 -0.490065 18 1 0 -1.790907 3.822994 -0.018477 19 1 0 0.390763 0.352201 1.389417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395715 0.000000 3 C 2.430155 1.405644 0.000000 4 C 2.798739 2.427922 1.408925 0.000000 5 C 2.418840 2.797074 2.434183 1.401098 0.000000 6 C 1.398517 2.422638 2.809729 2.425225 1.395931 7 H 4.021930 2.632981 2.159552 3.429964 4.585043 8 H 1.089148 2.155487 3.415484 3.887869 3.405669 9 H 2.152609 1.087957 2.165559 3.416690 3.885000 10 C 3.786395 2.502425 1.486319 2.519512 3.801063 11 C 4.300049 3.803718 2.518288 1.502344 2.517212 12 H 3.404809 3.886069 3.421193 2.161885 1.089017 13 H 2.160264 3.408507 3.898015 3.411034 2.156953 14 H 4.858575 4.273904 2.964975 2.180352 3.186353 15 O 4.929699 4.180749 2.859179 2.390268 3.551200 16 O 6.227094 5.054548 3.798412 4.091251 5.481486 17 S 5.129030 4.005065 2.784975 3.136277 4.490927 18 H 4.837091 4.594977 3.440144 2.191169 2.674615 19 H 4.301933 3.078201 2.143156 2.989355 4.241543 6 7 8 9 10 6 C 0.000000 7 H 4.821230 0.000000 8 H 2.159426 4.703443 0.000000 9 H 3.405545 2.392319 2.475422 0.000000 10 C 4.295104 1.106605 4.656213 2.711581 0.000000 11 C 3.800771 3.977977 5.388970 4.680314 2.920945 12 H 2.155183 5.545774 4.303532 4.973980 4.678433 13 H 1.088321 5.889550 2.488068 4.302663 5.383162 14 H 4.422041 4.180832 5.932073 5.070499 3.076052 15 O 4.681034 3.627921 5.979431 4.863951 2.741256 16 O 6.407653 3.155422 7.182236 5.302876 2.609707 17 S 5.330511 2.417070 6.077476 4.327926 1.839995 18 H 4.055262 5.018467 5.904452 5.551063 3.992941 19 H 4.771177 1.752374 5.145976 3.232401 1.110832 11 12 13 14 15 11 C 0.000000 12 H 2.724142 0.000000 13 H 4.672495 2.481109 0.000000 14 H 1.107300 3.355958 5.286896 0.000000 15 O 1.432689 3.867641 5.612587 2.084702 0.000000 16 O 3.370804 6.005635 7.457871 3.151201 2.566148 17 S 2.707008 5.101363 6.378085 2.972150 1.686419 18 H 1.108082 2.441938 4.742039 1.810877 1.988408 19 H 3.227540 5.057287 5.832803 2.988357 3.297197 16 17 18 19 16 O 0.000000 17 S 1.464259 0.000000 18 H 4.223982 3.575343 0.000000 19 H 2.588942 2.436037 4.334542 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 -2.995851 -0.934070 -0.164187 2 6 0 -1.721462 -1.490272 -0.043392 3 6 0 -0.603100 -0.664365 0.163922 4 6 0 -0.780379 0.732210 0.220693 5 6 0 -2.063678 1.281957 0.102389 6 6 0 -3.170139 0.451120 -0.082207 7 1 0 0.779592 -2.312947 -0.020480 8 1 0 -3.856983 -1.582154 -0.321296 9 1 0 -1.597496 -2.569492 -0.103127 10 6 0 0.739445 -1.272789 0.355066 11 6 0 0.416120 1.630203 0.358669 12 1 0 -2.199911 2.361294 0.151687 13 1 0 -4.165957 0.881854 -0.167407 14 1 0 0.833223 1.624415 1.384391 15 8 0 1.422057 1.214627 -0.572988 16 8 0 3.161997 -0.317658 0.526933 17 16 0 2.088488 -0.331019 -0.468786 18 1 0 0.219477 2.673770 0.042211 19 1 0 0.974069 -1.360152 1.437317 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4167166 0.6883843 0.5662011 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 340.9206062875 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001431 0.000339 0.001065 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788395033860E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9977 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 0.000381451 -0.000667943 -0.000029737 2 6 -0.000167847 0.000314905 0.000101730 3 6 0.001036568 0.000385472 0.000402818 4 6 -0.000196972 -0.000150582 0.000231445 5 6 0.000172436 -0.000467749 -0.000177252 6 6 -0.000501856 0.000452356 0.000095829 7 1 0.000423583 0.000474620 -0.000234913 8 1 -0.000100704 -0.000071404 0.000034622 9 1 0.000197051 -0.000150147 0.000081867 10 6 -0.001684918 0.000330663 -0.001270324 11 6 0.002731293 -0.001966479 -0.000474497 12 1 -0.000059674 0.000255329 -0.000055824 13 1 -0.000127996 -0.000050599 -0.000062146 14 1 -0.000182785 0.000299501 -0.000288514 15 8 0.001454077 -0.001679225 -0.000549922 16 8 0.000234293 -0.000629596 0.000295430 17 16 -0.002533641 0.002443749 0.000367904 18 1 -0.000544594 0.000480353 0.000743161 19 1 -0.000529767 0.000396777 0.000788324 ------------------------------------------------------------------- Cartesian Forces: Max 0.002731293 RMS 0.000841642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003192260 RMS 0.000546058 Search for a local minimum. Step number 34 out of a maximum of 111 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 30 31 32 33 34 DE= -1.03D-04 DEPred=-3.23D-05 R= 3.20D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 1.1952D+00 3.9236D-01 Trust test= 3.20D+00 RLast= 1.31D-01 DXMaxT set to 7.11D-01 ITU= 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00070 0.00618 0.00920 0.01865 0.01968 Eigenvalues --- 0.02023 0.02135 0.02168 0.02191 0.02219 Eigenvalues --- 0.02324 0.04495 0.05840 0.06691 0.07535 Eigenvalues --- 0.08865 0.10965 0.11559 0.12055 0.12559 Eigenvalues --- 0.13081 0.15779 0.16000 0.16005 0.16016 Eigenvalues --- 0.18048 0.21252 0.22004 0.22907 0.23251 Eigenvalues --- 0.24730 0.27548 0.33135 0.33679 0.33691 Eigenvalues --- 0.33697 0.34227 0.36774 0.37274 0.38171 Eigenvalues --- 0.38605 0.39906 0.40526 0.42104 0.45066 Eigenvalues --- 0.46547 0.47691 0.48637 0.54752 0.60104 Eigenvalues --- 0.92251 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-5.51803521D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21409 0.89755 -2.11593 0.84904 0.15525 Iteration 1 RMS(Cart)= 0.01656039 RMS(Int)= 0.00035146 Iteration 2 RMS(Cart)= 0.00016614 RMS(Int)= 0.00032317 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00032317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63752 0.00001 -0.00048 -0.00023 -0.00076 2.63676 R2 2.64281 0.00066 0.00109 0.00030 0.00126 2.64407 R3 2.05819 0.00011 0.00009 -0.00005 0.00004 2.05823 R4 2.65628 -0.00006 -0.00022 0.00040 0.00026 2.65654 R5 2.05594 0.00022 0.00080 0.00000 0.00080 2.05674 R6 2.66248 -0.00134 -0.00200 0.00099 -0.00094 2.66154 R7 2.80874 -0.00196 -0.00315 -0.00026 -0.00328 2.80545 R8 2.64769 0.00023 0.00025 -0.00108 -0.00078 2.64691 R9 2.83902 0.00020 0.00117 -0.00094 0.00004 2.83906 R10 2.63793 0.00033 0.00017 -0.00054 -0.00045 2.63747 R11 2.05794 0.00025 0.00084 -0.00013 0.00071 2.05865 R12 2.05663 0.00013 0.00013 -0.00011 0.00002 2.05665 R13 2.09118 -0.00016 0.00088 -0.00042 0.00046 2.09164 R14 3.47709 -0.00063 0.00666 0.00056 0.00744 3.48453 R15 2.09917 0.00066 -0.00220 0.00013 -0.00207 2.09710 R16 2.09249 -0.00029 -0.00028 -0.00046 -0.00074 2.09175 R17 2.70739 -0.00040 -0.00272 0.00047 -0.00242 2.70497 R18 2.09397 0.00045 0.00158 0.00033 0.00191 2.09588 R19 3.18687 -0.00319 0.00098 -0.00684 -0.00585 3.18102 R20 2.76705 0.00019 -0.00212 0.00097 -0.00115 2.76590 A1 2.09836 -0.00027 -0.00082 0.00049 -0.00037 2.09799 A2 2.09125 0.00019 0.00042 0.00052 0.00096 2.09221 A3 2.09357 0.00009 0.00039 -0.00100 -0.00059 2.09298 A4 2.10027 0.00002 0.00082 -0.00127 -0.00028 2.09998 A5 2.08816 0.00011 0.00013 0.00113 0.00118 2.08934 A6 2.09473 -0.00013 -0.00096 0.00015 -0.00089 2.09384 A7 2.08088 0.00048 0.00057 0.00039 0.00077 2.08164 A8 2.09106 0.00026 -0.00017 0.00447 0.00358 2.09464 A9 2.11091 -0.00074 -0.00055 -0.00474 -0.00436 2.10655 A10 2.09529 -0.00008 -0.00072 0.00056 -0.00023 2.09506 A11 2.08976 -0.00073 -0.00254 -0.00422 -0.00614 2.08361 A12 2.09750 0.00081 0.00344 0.00357 0.00645 2.10395 A13 2.09859 0.00009 0.00103 -0.00091 0.00025 2.09883 A14 2.09398 -0.00011 -0.00060 -0.00020 -0.00086 2.09312 A15 2.09062 0.00002 -0.00044 0.00111 0.00061 2.09123 A16 2.09265 -0.00024 -0.00068 0.00078 0.00004 2.09268 A17 2.09607 0.00006 0.00032 -0.00098 -0.00064 2.09543 A18 2.09446 0.00018 0.00037 0.00020 0.00060 2.09506 A19 1.95400 0.00012 -0.00024 0.00469 0.00385 1.95785 A20 1.97703 0.00109 -0.00421 -0.00228 -0.00520 1.97184 A21 1.92652 -0.00074 0.00406 -0.00306 0.00066 1.92718 A22 1.87816 -0.00073 -0.01104 0.00226 -0.00933 1.86883 A23 1.82250 0.00041 0.00439 0.00233 0.00693 1.82943 A24 1.89824 -0.00022 0.00789 -0.00366 0.00387 1.90211 A25 1.96270 0.00003 0.00130 -0.00066 0.00071 1.96341 A26 1.90296 0.00124 0.00364 -0.00131 0.00270 1.90566 A27 1.97726 -0.00053 -0.00177 0.00119 -0.00089 1.97637 A28 1.91386 -0.00030 0.00056 0.00060 0.00105 1.91492 A29 1.91380 -0.00035 -0.00745 -0.00235 -0.00980 1.90401 A30 1.78448 -0.00008 0.00424 0.00285 0.00693 1.79141 A31 2.09802 -0.00120 -0.00683 -0.00005 -0.00593 2.09209 A32 1.77934 0.00015 0.00138 -0.00219 0.00101 1.78035 A33 1.81081 -0.00068 0.00085 -0.00279 -0.00220 1.80861 A34 1.90009 0.00039 -0.00263 0.00565 0.00258 1.90267 D1 0.00199 0.00001 -0.00017 0.00052 0.00034 0.00233 D2 3.13569 -0.00010 -0.00179 0.00309 0.00130 3.13699 D3 -3.13797 0.00005 0.00052 -0.00074 -0.00022 -3.13819 D4 -0.00428 -0.00006 -0.00110 0.00184 0.00074 -0.00354 D5 0.01564 -0.00001 -0.00286 -0.00074 -0.00360 0.01204 D6 -3.13163 -0.00002 -0.00239 -0.00115 -0.00354 -3.13517 D7 -3.12759 -0.00004 -0.00355 0.00052 -0.00303 -3.13062 D8 0.00833 -0.00006 -0.00309 0.00010 -0.00298 0.00536 D9 -0.02263 -0.00003 0.00506 0.00085 0.00594 -0.01669 D10 3.09125 -0.00022 -0.00034 0.00558 0.00523 3.09648 D11 3.12689 0.00008 0.00668 -0.00174 0.00496 3.13185 D12 -0.04242 -0.00010 0.00128 0.00299 0.00426 -0.03816 D13 0.02585 0.00002 -0.00704 -0.00196 -0.00902 0.01683 D14 -3.07740 0.00000 -0.01206 0.00064 -0.01142 -3.08882 D15 -3.08771 0.00020 -0.00161 -0.00690 -0.00844 -3.09615 D16 0.09223 0.00017 -0.00662 -0.00430 -0.01084 0.08138 D17 0.33756 0.00030 0.02473 -0.02419 0.00040 0.33796 D18 2.46522 0.00025 0.00674 -0.01936 -0.01281 2.45241 D19 -1.68465 0.00018 0.01683 -0.02800 -0.01099 -1.69563 D20 -2.83223 0.00013 0.01926 -0.01929 -0.00023 -2.83246 D21 -0.70457 0.00008 0.00128 -0.01445 -0.01344 -0.71801 D22 1.42875 0.00001 0.01137 -0.02310 -0.01162 1.41713 D23 -0.00852 0.00000 0.00411 0.00176 0.00588 -0.00264 D24 3.13599 0.00004 0.00319 0.00254 0.00572 -3.14148 D25 3.09456 -0.00001 0.00898 -0.00102 0.00802 3.10259 D26 -0.04412 0.00003 0.00807 -0.00024 0.00787 -0.03625 D27 -1.31288 -0.00016 0.00661 0.01382 0.02036 -1.29252 D28 0.81367 0.00035 0.01068 0.01323 0.02407 0.83773 D29 2.78803 0.00072 0.01713 0.01658 0.03373 2.82176 D30 1.86711 -0.00017 0.00170 0.01649 0.01809 1.88520 D31 -2.28954 0.00034 0.00577 0.01590 0.02181 -2.26773 D32 -0.31517 0.00071 0.01222 0.01925 0.03147 -0.28371 D33 -0.01234 0.00000 0.00086 -0.00040 0.00047 -0.01186 D34 3.13493 0.00002 0.00040 0.00002 0.00042 3.13535 D35 3.12635 -0.00004 0.00178 -0.00118 0.00062 3.12698 D36 -0.00957 -0.00003 0.00132 -0.00076 0.00057 -0.00900 D37 0.41648 -0.00013 0.00639 0.02173 0.02830 0.44478 D38 2.39017 0.00012 0.00435 0.02614 0.03071 2.42088 D39 2.58599 0.00023 -0.00513 0.02787 0.02295 2.60894 D40 -1.72351 0.00048 -0.00717 0.03227 0.02536 -1.69814 D41 -1.73252 0.00024 -0.00158 0.02993 0.02819 -1.70433 D42 0.24117 0.00049 -0.00361 0.03433 0.03060 0.27177 D43 -1.07104 -0.00049 0.00268 -0.00291 -0.00067 -1.07171 D44 1.08481 0.00017 0.00702 -0.00420 0.00269 1.08750 D45 3.11450 -0.00040 0.00090 -0.00519 -0.00455 3.10995 D46 0.44906 0.00016 -0.00990 -0.01418 -0.02390 0.42516 D47 -1.45708 0.00071 -0.01059 -0.01206 -0.02278 -1.47986 Item Value Threshold Converged? Maximum Force 0.003192 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.080778 0.001800 NO RMS Displacement 0.016596 0.001200 NO Predicted change in Energy=-7.568011D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.416574 -0.726104 -0.301313 2 6 0 -2.030715 -0.765892 -0.144115 3 6 0 -1.308339 0.417875 0.086304 4 6 0 -1.996413 1.645765 0.136380 5 6 0 -3.387743 1.676808 -0.022235 6 6 0 -4.097981 0.494059 -0.233469 7 1 0 0.601150 -0.583054 -0.060621 8 1 0 -3.969414 -1.648066 -0.476372 9 1 0 -1.509337 -1.719955 -0.194087 10 6 0 0.158251 0.361313 0.309678 11 6 0 -1.219548 2.919336 0.314149 12 1 0 -3.918115 2.627578 0.016709 13 1 0 -5.179656 0.521621 -0.350451 14 1 0 -0.843656 3.045384 1.347620 15 8 0 -0.121537 2.932663 -0.604068 16 8 0 2.060775 2.139780 0.486888 17 16 0 1.064921 1.742315 -0.509391 18 1 0 -1.790504 3.824465 0.022884 19 1 0 0.385249 0.374519 1.395873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395313 0.000000 3 C 2.429730 1.405782 0.000000 4 C 2.798963 2.428157 1.408427 0.000000 5 C 2.419236 2.796991 2.433231 1.400686 0.000000 6 C 1.399184 2.422612 2.808943 2.424832 1.395692 7 H 4.027468 2.639530 2.160925 3.428379 4.584727 8 H 1.089171 2.155731 3.415558 3.888126 3.405785 9 H 2.153320 1.088379 2.165488 3.416801 3.885350 10 C 3.786180 2.503616 1.484581 2.514443 3.796679 11 C 4.300575 3.801171 2.513385 1.502366 2.521527 12 H 3.405857 3.886358 3.420316 2.161300 1.089391 13 H 2.160484 3.408239 3.897257 3.410828 2.157113 14 H 4.854174 4.261480 2.951382 2.180569 3.197168 15 O 4.933102 4.187580 2.865182 2.391553 3.547365 16 O 6.231846 5.057805 3.804781 4.102156 5.491803 17 S 5.120565 4.000936 2.782329 3.130193 4.479713 18 H 4.843230 4.599670 3.441128 2.191349 2.676871 19 H 4.306468 3.083664 2.141282 2.979044 4.235854 6 7 8 9 10 6 C 0.000000 7 H 4.824094 0.000000 8 H 2.159683 4.711386 0.000000 9 H 3.406536 2.400940 2.477262 0.000000 10 C 4.292802 1.106848 4.657585 2.714095 0.000000 11 C 3.803582 3.965115 5.389606 4.676035 2.905483 12 H 2.155654 5.544177 4.304287 4.974705 4.673173 13 H 1.088331 5.892540 2.487586 4.303528 5.380959 14 H 4.427159 4.151647 5.926701 5.052569 3.047192 15 O 4.679342 3.630135 5.983773 4.872467 2.743183 16 O 6.415419 3.137531 7.186016 5.301602 2.610353 17 S 5.318819 2.413259 6.069621 4.325915 1.843933 18 H 4.059775 5.015297 5.911472 5.555783 3.984133 19 H 4.771624 1.756398 5.153566 3.241026 1.109739 11 12 13 14 15 11 C 0.000000 12 H 2.730541 0.000000 13 H 4.676878 2.482206 0.000000 14 H 1.106908 3.376120 5.296577 0.000000 15 O 1.431407 3.859073 5.609101 2.084045 0.000000 16 O 3.376102 6.017154 7.466152 3.161756 2.565412 17 S 2.698591 5.088332 6.364754 2.964649 1.683323 18 H 1.109092 2.441169 4.747053 1.805108 1.993446 19 H 3.197123 5.049486 5.834334 2.940418 3.286442 16 17 18 19 16 O 0.000000 17 S 1.463652 0.000000 18 H 4.229163 3.573810 0.000000 19 H 2.598036 2.441895 4.303618 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 -2.995161 -0.934553 -0.167984 2 6 0 -1.722501 -1.491004 -0.035335 3 6 0 -0.604652 -0.664337 0.172656 4 6 0 -0.781085 0.732005 0.225265 5 6 0 -2.062123 1.282399 0.091367 6 6 0 -3.167965 0.452137 -0.097668 7 1 0 0.787049 -2.308353 -0.000481 8 1 0 -3.856639 -1.582054 -0.325752 9 1 0 -1.597913 -2.570992 -0.087036 10 6 0 0.737845 -1.266566 0.370155 11 6 0 0.419902 1.621455 0.378925 12 1 0 -2.196499 2.362699 0.132230 13 1 0 -4.162485 0.883218 -0.195463 14 1 0 0.835816 1.598046 1.404456 15 8 0 1.424600 1.221460 -0.558899 16 8 0 3.171432 -0.331164 0.499058 17 16 0 2.079877 -0.326867 -0.476014 18 1 0 0.224327 2.674441 0.090732 19 1 0 0.974482 -1.338717 1.451968 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4202220 0.6886698 0.5665826 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 340.9699481792 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001053 -0.000252 0.000273 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789109263132E-01 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 0.9977 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 0.000015494 -0.000275100 -0.000026716 2 6 0.000276711 0.000135136 -0.000081550 3 6 0.000333161 -0.000265081 0.000456655 4 6 0.000380020 -0.000067000 0.000208955 5 6 -0.000116613 0.000181041 -0.000082104 6 6 -0.000349998 0.000017542 0.000004748 7 1 0.000068650 0.000274440 0.000348507 8 1 -0.000050588 -0.000064936 0.000038389 9 1 0.000045158 0.000003979 0.000068759 10 6 -0.000395949 0.000740127 -0.002531494 11 6 0.000481776 -0.000378355 0.000155246 12 1 -0.000055015 0.000092894 -0.000018721 13 1 -0.000103208 -0.000017504 -0.000024416 14 1 0.000078485 -0.000002545 0.000032279 15 8 0.000584709 -0.001157773 -0.000770002 16 8 0.000527464 -0.000384482 0.000538287 17 16 -0.001593066 0.000762387 0.000630846 18 1 -0.000029772 0.000064895 0.000200994 19 1 -0.000097420 0.000340334 0.000851335 ------------------------------------------------------------------- Cartesian Forces: Max 0.002531494 RMS 0.000531462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001342835 RMS 0.000311518 Search for a local minimum. Step number 35 out of a maximum of 111 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 30 31 32 33 34 35 DE= -7.14D-05 DEPred=-7.57D-05 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.1952D+00 3.2405D-01 Trust test= 9.44D-01 RLast= 1.08D-01 DXMaxT set to 7.11D-01 ITU= 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00081 0.00608 0.00832 0.01860 0.01969 Eigenvalues --- 0.02026 0.02134 0.02164 0.02188 0.02207 Eigenvalues --- 0.02323 0.04748 0.05441 0.06677 0.07375 Eigenvalues --- 0.08780 0.10833 0.11494 0.11937 0.12528 Eigenvalues --- 0.13142 0.15776 0.16000 0.16006 0.16019 Eigenvalues --- 0.17990 0.21448 0.22004 0.22840 0.23329 Eigenvalues --- 0.24633 0.27865 0.31472 0.33675 0.33688 Eigenvalues --- 0.33695 0.33902 0.36773 0.37406 0.38183 Eigenvalues --- 0.38438 0.39806 0.40107 0.41527 0.42548 Eigenvalues --- 0.46003 0.47572 0.48601 0.51512 0.58867 Eigenvalues --- 0.92274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.86490817D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.03352 -1.45516 -0.51206 1.46593 -0.53224 Iteration 1 RMS(Cart)= 0.00729750 RMS(Int)= 0.00016797 Iteration 2 RMS(Cart)= 0.00005985 RMS(Int)= 0.00016016 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63676 0.00024 -0.00050 0.00027 -0.00020 2.63656 R2 2.64407 0.00038 0.00122 0.00016 0.00145 2.64553 R3 2.05823 0.00007 -0.00003 0.00017 0.00013 2.05837 R4 2.65654 -0.00014 0.00067 -0.00078 -0.00015 2.65640 R5 2.05674 0.00001 -0.00017 -0.00006 -0.00023 2.05651 R6 2.66154 -0.00050 -0.00021 -0.00051 -0.00075 2.66079 R7 2.80545 -0.00087 -0.00002 -0.00117 -0.00129 2.80417 R8 2.64691 0.00042 0.00013 0.00098 0.00108 2.64799 R9 2.83906 -0.00001 0.00003 0.00025 0.00041 2.83947 R10 2.63747 0.00040 -0.00067 0.00074 0.00011 2.63758 R11 2.05865 0.00011 -0.00011 0.00025 0.00014 2.05879 R12 2.05665 0.00010 -0.00007 0.00026 0.00019 2.05684 R13 2.09164 -0.00032 -0.00006 -0.00094 -0.00101 2.09063 R14 3.48453 -0.00116 -0.00156 -0.00125 -0.00291 3.48162 R15 2.09710 0.00082 0.00023 0.00236 0.00259 2.09969 R16 2.09175 0.00006 -0.00032 0.00055 0.00024 2.09199 R17 2.70497 0.00015 0.00082 0.00096 0.00183 2.70680 R18 2.09588 0.00002 0.00043 -0.00084 -0.00042 2.09546 R19 3.18102 -0.00134 -0.00621 0.00133 -0.00487 3.17615 R20 2.76590 0.00062 0.00151 0.00033 0.00183 2.76773 A1 2.09799 -0.00007 0.00050 -0.00011 0.00042 2.09841 A2 2.09221 0.00004 0.00061 -0.00016 0.00044 2.09265 A3 2.09298 0.00002 -0.00111 0.00026 -0.00086 2.09212 A4 2.09998 0.00000 -0.00126 0.00048 -0.00087 2.09912 A5 2.08934 0.00005 0.00121 -0.00009 0.00117 2.09051 A6 2.09384 -0.00005 0.00005 -0.00041 -0.00032 2.09352 A7 2.08164 0.00026 0.00053 0.00022 0.00088 2.08253 A8 2.09464 0.00021 0.00252 -0.00052 0.00240 2.09704 A9 2.10655 -0.00048 -0.00300 0.00020 -0.00333 2.10322 A10 2.09506 0.00001 0.00065 -0.00029 0.00040 2.09546 A11 2.08361 -0.00031 -0.00376 -0.00002 -0.00407 2.07955 A12 2.10395 0.00030 0.00293 0.00034 0.00355 2.10750 A13 2.09883 -0.00008 -0.00109 0.00017 -0.00098 2.09785 A14 2.09312 0.00005 -0.00021 0.00018 -0.00001 2.09311 A15 2.09123 0.00003 0.00131 -0.00034 0.00099 2.09222 A16 2.09268 -0.00013 0.00053 -0.00044 0.00013 2.09281 A17 2.09543 0.00004 -0.00103 0.00029 -0.00076 2.09467 A18 2.09506 0.00009 0.00049 0.00016 0.00063 2.09569 A19 1.95785 -0.00004 0.00415 -0.00129 0.00336 1.96121 A20 1.97184 0.00089 -0.00010 0.00363 0.00294 1.97478 A21 1.92718 -0.00045 -0.00556 -0.00088 -0.00633 1.92085 A22 1.86883 -0.00024 0.00301 -0.00076 0.00253 1.87136 A23 1.82943 0.00014 0.00256 -0.00132 0.00111 1.83053 A24 1.90211 -0.00036 -0.00421 0.00029 -0.00373 1.89838 A25 1.96341 -0.00001 -0.00030 0.00106 0.00077 1.96418 A26 1.90566 0.00048 -0.00269 -0.00138 -0.00421 1.90145 A27 1.97637 -0.00016 0.00192 -0.00051 0.00159 1.97796 A28 1.91492 -0.00023 0.00064 -0.00001 0.00069 1.91561 A29 1.90401 -0.00004 -0.00170 0.00023 -0.00145 1.90255 A30 1.79141 -0.00005 0.00214 0.00054 0.00275 1.79416 A31 2.09209 -0.00053 -0.00223 -0.00426 -0.00683 2.08526 A32 1.78035 -0.00001 -0.00168 -0.00048 -0.00295 1.77740 A33 1.80861 -0.00043 -0.00296 -0.00150 -0.00440 1.80421 A34 1.90267 0.00042 0.00537 -0.00068 0.00496 1.90763 D1 0.00233 0.00003 0.00083 0.00103 0.00186 0.00419 D2 3.13699 -0.00002 0.00176 -0.00214 -0.00039 3.13660 D3 -3.13819 0.00004 0.00034 0.00189 0.00223 -3.13596 D4 -0.00354 -0.00001 0.00127 -0.00128 -0.00002 -0.00356 D5 0.01204 -0.00003 0.00062 -0.00132 -0.00070 0.01135 D6 -3.13517 -0.00002 0.00044 -0.00102 -0.00058 -3.13576 D7 -3.13062 -0.00004 0.00111 -0.00217 -0.00107 -3.13169 D8 0.00536 -0.00003 0.00093 -0.00188 -0.00096 0.00440 D9 -0.01669 0.00000 -0.00131 0.00057 -0.00075 -0.01744 D10 3.09648 -0.00004 0.00078 -0.00339 -0.00263 3.09386 D11 3.13185 0.00005 -0.00224 0.00375 0.00150 3.13335 D12 -0.03816 0.00002 -0.00016 -0.00021 -0.00038 -0.03854 D13 0.01683 -0.00004 0.00041 -0.00190 -0.00151 0.01532 D14 -3.08882 -0.00006 0.00477 -0.00281 0.00187 -3.08695 D15 -3.09615 -0.00002 -0.00177 0.00209 0.00028 -3.09587 D16 0.08138 -0.00003 0.00258 0.00118 0.00366 0.08504 D17 0.33796 -0.00016 -0.02046 0.00984 -0.01059 0.32737 D18 2.45241 0.00015 -0.01316 0.01055 -0.00258 2.44983 D19 -1.69563 -0.00001 -0.02273 0.01286 -0.00998 -1.70561 D20 -2.83246 -0.00018 -0.01828 0.00583 -0.01242 -2.84488 D21 -0.71801 0.00013 -0.01099 0.00654 -0.00441 -0.72242 D22 1.41713 -0.00004 -0.02056 0.00884 -0.01181 1.40532 D23 -0.00264 0.00005 0.00104 0.00164 0.00269 0.00004 D24 -3.14148 0.00002 0.00042 0.00115 0.00159 -3.13989 D25 3.10259 0.00006 -0.00343 0.00255 -0.00091 3.10168 D26 -0.03625 0.00003 -0.00404 0.00207 -0.00200 -0.03825 D27 -1.29252 -0.00004 0.00893 0.00043 0.00939 -1.28313 D28 0.83773 0.00000 0.00774 0.00016 0.00781 0.84555 D29 2.82176 0.00015 0.00979 -0.00033 0.00947 2.83123 D30 1.88520 -0.00005 0.01330 -0.00047 0.01286 1.89806 D31 -2.26773 -0.00001 0.01211 -0.00074 0.01128 -2.25645 D32 -0.28371 0.00014 0.01416 -0.00123 0.01294 -0.27077 D33 -0.01186 -0.00002 -0.00154 -0.00002 -0.00157 -0.01344 D34 3.13535 -0.00003 -0.00136 -0.00032 -0.00168 3.13367 D35 3.12698 0.00001 -0.00093 0.00046 -0.00048 3.12650 D36 -0.00900 0.00000 -0.00075 0.00017 -0.00058 -0.00958 D37 0.44478 -0.00022 0.00802 -0.01448 -0.00662 0.43816 D38 2.42088 0.00009 0.01223 -0.01589 -0.00376 2.41712 D39 2.60894 0.00014 0.01599 -0.01428 0.00144 2.61038 D40 -1.69814 0.00044 0.02020 -0.01569 0.00430 -1.69385 D41 -1.70433 0.00001 0.01825 -0.01606 0.00221 -1.70212 D42 0.27177 0.00031 0.02247 -0.01747 0.00507 0.27684 D43 -1.07171 -0.00026 -0.01155 -0.01138 -0.02276 -1.09447 D44 1.08750 -0.00010 -0.01321 -0.01097 -0.02413 1.06337 D45 3.10995 -0.00027 -0.01381 -0.01044 -0.02410 3.08585 D46 0.42516 0.00028 0.00248 0.01721 0.01950 0.44466 D47 -1.47986 0.00062 0.00469 0.01932 0.02399 -1.45587 Item Value Threshold Converged? Maximum Force 0.001343 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.032086 0.001800 NO RMS Displacement 0.007324 0.001200 NO Predicted change in Energy=-1.578255D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.416759 -0.726670 -0.302533 2 6 0 -2.030729 -0.766496 -0.147833 3 6 0 -1.309273 0.417506 0.083791 4 6 0 -1.997181 1.644913 0.136756 5 6 0 -3.389038 1.676907 -0.022086 6 6 0 -4.098933 0.493861 -0.233190 7 1 0 0.604131 -0.580570 -0.050972 8 1 0 -3.970394 -1.648438 -0.476540 9 1 0 -1.508435 -1.719888 -0.198432 10 6 0 0.156623 0.365280 0.308248 11 6 0 -1.214694 2.915421 0.313637 12 1 0 -3.918905 2.628007 0.017698 13 1 0 -5.180870 0.520242 -0.348941 14 1 0 -0.826677 3.034919 1.343534 15 8 0 -0.126600 2.924951 -0.617846 16 8 0 2.052612 2.142514 0.493915 17 16 0 1.064231 1.743705 -0.510660 18 1 0 -1.784791 3.824696 0.034702 19 1 0 0.376499 0.389549 1.397115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395205 0.000000 3 C 2.428967 1.405706 0.000000 4 C 2.798676 2.428376 1.408031 0.000000 5 C 2.420041 2.798398 2.433664 1.401257 0.000000 6 C 1.399952 2.423479 2.808649 2.424695 1.395748 7 H 4.031400 2.643187 2.162275 3.428533 4.587203 8 H 1.089241 2.155961 3.415210 3.887913 3.406233 9 H 2.153838 1.088259 2.165125 3.416593 3.886641 10 C 3.786089 2.504683 1.483901 2.511124 3.794892 11 C 4.300416 3.799392 2.510249 1.502585 2.524758 12 H 3.407133 3.887835 3.420653 2.161868 1.089465 13 H 2.160795 3.408743 3.897060 3.411256 2.157630 14 H 4.854649 4.257308 2.944606 2.181400 3.205435 15 O 4.925333 4.180120 2.859772 2.388932 3.543452 16 O 6.227405 5.054489 3.800807 4.095851 5.485855 17 S 5.121068 4.001441 2.783110 3.130678 4.480488 18 H 4.846852 4.601396 3.440562 2.192482 2.681386 19 H 4.303900 3.085134 2.137155 2.966277 4.225008 6 7 8 9 10 6 C 0.000000 7 H 4.827672 0.000000 8 H 2.159904 4.716749 0.000000 9 H 3.407722 2.404729 2.478647 0.000000 10 C 4.291789 1.106316 4.658672 2.716076 0.000000 11 C 3.805497 3.957652 5.389534 4.672749 2.895472 12 H 2.156371 5.545948 4.305219 4.976070 4.670577 13 H 1.088431 5.896339 2.486908 4.304372 5.380033 14 H 4.432911 4.130813 5.927011 5.044863 3.027486 15 O 4.673071 3.625465 5.975836 4.864145 2.736747 16 O 6.410012 3.132122 7.182598 5.298920 2.605342 17 S 5.319527 2.413558 6.070852 4.325803 1.842395 18 H 4.064663 5.012051 5.915524 5.556360 3.976365 19 H 4.764270 1.757812 5.153586 3.247841 1.111110 11 12 13 14 15 11 C 0.000000 12 H 2.735498 0.000000 13 H 4.680432 2.483879 0.000000 14 H 1.107034 3.388996 5.305382 0.000000 15 O 1.432375 3.856640 5.603623 2.085476 0.000000 16 O 3.362317 6.010117 7.460928 3.131860 2.568499 17 S 2.691817 5.088497 6.365870 2.946319 1.680747 18 H 1.108872 2.446793 4.753941 1.804098 1.996236 19 H 3.175822 5.036267 5.826675 2.906628 3.277414 16 17 18 19 16 O 0.000000 17 S 1.464622 0.000000 18 H 4.215006 3.569995 0.000000 19 H 2.588053 2.438508 4.281072 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 -2.994822 -0.933565 -0.167740 2 6 0 -1.722330 -1.490830 -0.038062 3 6 0 -0.604749 -0.664263 0.171245 4 6 0 -0.780413 0.731641 0.227318 5 6 0 -2.061328 1.283834 0.093665 6 6 0 -3.167430 0.453818 -0.095344 7 1 0 0.791000 -2.307759 0.009260 8 1 0 -3.857311 -1.580077 -0.324521 9 1 0 -1.597226 -2.570585 -0.090853 10 6 0 0.738479 -1.262989 0.369304 11 6 0 0.425111 1.615455 0.380113 12 1 0 -2.194523 2.364305 0.135799 13 1 0 -4.162407 0.884460 -0.191528 14 1 0 0.849924 1.580809 1.401807 15 8 0 1.418535 1.215500 -0.571121 16 8 0 3.166229 -0.327591 0.506664 17 16 0 2.080737 -0.326403 -0.476607 18 1 0 0.232624 2.672178 0.104647 19 1 0 0.972902 -1.322752 1.453758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4241265 0.6889990 0.5674897 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 341.0864960410 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000233 -0.000083 0.000093 Ang= 0.03 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) = -0.789587510064E-01 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9977 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 -0.000234591 0.000120323 -0.000029400 2 6 0.000106039 0.000133529 0.000077112 3 6 0.000156817 -0.000421073 0.000155191 4 6 -0.000172811 0.000378043 -0.000003636 5 6 0.000325444 0.000045574 0.000083198 6 6 0.000010685 -0.000226713 -0.000005444 7 1 0.000006479 0.000167613 0.000219554 8 1 0.000008134 -0.000030374 0.000007706 9 1 0.000009665 -0.000050372 -0.000015813 10 6 -0.000288893 0.000223751 -0.001263238 11 6 -0.000123359 -0.000089322 0.000057293 12 1 -0.000010152 -0.000008652 -0.000029111 13 1 -0.000007606 0.000025233 -0.000021216 14 1 0.000021281 0.000021413 -0.000026262 15 8 0.000109712 -0.000399291 -0.000187439 16 8 0.000147007 -0.000189100 0.000105916 17 16 -0.000218696 0.000305741 0.000278009 18 1 0.000002235 -0.000036018 0.000042716 19 1 0.000152612 0.000029694 0.000554863 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263238 RMS 0.000242045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000574604 RMS 0.000109982 Search for a local minimum. Step number 36 out of a maximum of 111 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 30 31 32 33 34 35 36 DE= -4.78D-05 DEPred=-1.58D-05 R= 3.03D+00 TightC=F SS= 1.41D+00 RLast= 6.60D-02 DXNew= 1.1952D+00 1.9798D-01 Trust test= 3.03D+00 RLast= 6.60D-02 DXMaxT set to 7.11D-01 ITU= 1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00081 0.00599 0.00808 0.01852 0.01974 Eigenvalues --- 0.02017 0.02133 0.02166 0.02194 0.02209 Eigenvalues --- 0.02327 0.04243 0.05153 0.06704 0.07054 Eigenvalues --- 0.08482 0.10866 0.11422 0.11834 0.12528 Eigenvalues --- 0.13243 0.15800 0.16000 0.16006 0.16014 Eigenvalues --- 0.17737 0.20572 0.22002 0.22770 0.23469 Eigenvalues --- 0.24677 0.27663 0.28930 0.33672 0.33686 Eigenvalues --- 0.33696 0.33797 0.35995 0.37217 0.37687 Eigenvalues --- 0.38243 0.39669 0.40251 0.41580 0.42546 Eigenvalues --- 0.45336 0.47582 0.48588 0.50905 0.58697 Eigenvalues --- 0.92325 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-3.17291657D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47128 -0.82704 0.71522 -0.37800 0.01853 Iteration 1 RMS(Cart)= 0.01022461 RMS(Int)= 0.00007637 Iteration 2 RMS(Cart)= 0.00008950 RMS(Int)= 0.00002324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63656 0.00014 -0.00030 0.00024 -0.00006 2.63650 R2 2.64553 -0.00014 0.00038 -0.00036 0.00002 2.64555 R3 2.05837 0.00002 0.00001 0.00006 0.00007 2.05844 R4 2.65640 -0.00005 0.00059 -0.00026 0.00033 2.65673 R5 2.05651 0.00005 -0.00007 0.00018 0.00011 2.05662 R6 2.66079 0.00010 -0.00053 0.00056 0.00006 2.66085 R7 2.80417 -0.00019 0.00034 -0.00044 -0.00010 2.80406 R8 2.64799 -0.00023 0.00059 -0.00063 -0.00005 2.64795 R9 2.83947 -0.00018 0.00000 -0.00042 -0.00040 2.83908 R10 2.63758 0.00013 -0.00025 0.00017 -0.00008 2.63750 R11 2.05879 0.00000 -0.00001 0.00000 -0.00001 2.05878 R12 2.05684 0.00001 0.00001 0.00002 0.00003 2.05687 R13 2.09063 -0.00021 -0.00021 -0.00056 -0.00077 2.08987 R14 3.48162 -0.00027 -0.00216 0.00056 -0.00160 3.48002 R15 2.09969 0.00057 0.00134 0.00113 0.00247 2.10216 R16 2.09199 -0.00001 0.00042 -0.00020 0.00022 2.09221 R17 2.70680 0.00009 0.00039 0.00011 0.00046 2.70726 R18 2.09546 -0.00004 -0.00013 -0.00004 -0.00017 2.09530 R19 3.17615 -0.00024 -0.00186 -0.00145 -0.00334 3.17281 R20 2.76773 0.00012 0.00096 -0.00019 0.00077 2.76851 A1 2.09841 -0.00004 -0.00001 -0.00019 -0.00020 2.09821 A2 2.09265 0.00000 0.00031 -0.00015 0.00015 2.09280 A3 2.09212 0.00004 -0.00030 0.00035 0.00005 2.09217 A4 2.09912 0.00000 0.00012 0.00019 0.00031 2.09943 A5 2.09051 -0.00002 0.00012 -0.00022 -0.00009 2.09041 A6 2.09352 0.00002 -0.00024 0.00003 -0.00021 2.09331 A7 2.08253 0.00001 -0.00011 -0.00007 -0.00018 2.08235 A8 2.09704 0.00017 -0.00169 0.00042 -0.00126 2.09578 A9 2.10322 -0.00018 0.00177 -0.00035 0.00141 2.10463 A10 2.09546 -0.00003 0.00004 -0.00025 -0.00022 2.09524 A11 2.07955 -0.00002 0.00076 0.00044 0.00123 2.08078 A12 2.10750 0.00005 -0.00082 -0.00018 -0.00101 2.10649 A13 2.09785 0.00006 0.00007 0.00034 0.00041 2.09826 A14 2.09311 -0.00001 -0.00030 0.00004 -0.00026 2.09284 A15 2.09222 -0.00005 0.00023 -0.00037 -0.00015 2.09207 A16 2.09281 0.00001 -0.00010 -0.00001 -0.00010 2.09271 A17 2.09467 0.00002 -0.00027 0.00027 -0.00001 2.09466 A18 2.09569 -0.00003 0.00037 -0.00026 0.00011 2.09580 A19 1.96121 -0.00001 -0.00035 0.00032 -0.00001 1.96120 A20 1.97478 0.00031 0.00508 0.00084 0.00588 1.98066 A21 1.92085 -0.00006 -0.00388 0.00047 -0.00341 1.91744 A22 1.87136 -0.00006 0.00026 -0.00010 0.00012 1.87148 A23 1.83053 -0.00003 0.00093 -0.00085 0.00009 1.83062 A24 1.89838 -0.00017 -0.00234 -0.00086 -0.00314 1.89524 A25 1.96418 0.00003 0.00005 0.00027 0.00032 1.96449 A26 1.90145 0.00010 -0.00052 0.00027 -0.00027 1.90119 A27 1.97796 -0.00005 0.00016 -0.00014 0.00000 1.97796 A28 1.91561 -0.00011 0.00011 -0.00037 -0.00027 1.91534 A29 1.90255 -0.00001 -0.00040 -0.00015 -0.00056 1.90199 A30 1.79416 0.00004 0.00071 0.00008 0.00080 1.79496 A31 2.08526 -0.00002 -0.00317 0.00159 -0.00165 2.08361 A32 1.77740 -0.00009 0.00044 -0.00058 -0.00022 1.77718 A33 1.80421 -0.00013 -0.00136 -0.00094 -0.00232 1.80189 A34 1.90763 0.00022 0.00118 0.00211 0.00334 1.91097 D1 0.00419 0.00000 0.00045 -0.00037 0.00008 0.00427 D2 3.13660 0.00002 0.00005 0.00040 0.00045 3.13705 D3 -3.13596 -0.00001 0.00039 -0.00024 0.00015 -3.13582 D4 -0.00356 0.00001 -0.00001 0.00052 0.00051 -0.00304 D5 0.01135 -0.00001 -0.00038 0.00002 -0.00036 0.01099 D6 -3.13576 -0.00002 -0.00034 -0.00040 -0.00075 -3.13650 D7 -3.13169 0.00000 -0.00031 -0.00010 -0.00042 -3.13211 D8 0.00440 -0.00001 -0.00028 -0.00053 -0.00081 0.00359 D9 -0.01744 0.00002 -0.00001 0.00053 0.00054 -0.01690 D10 3.09386 0.00004 -0.00104 0.00062 -0.00041 3.09345 D11 3.13335 0.00000 0.00039 -0.00023 0.00017 3.13352 D12 -0.03854 0.00002 -0.00064 -0.00015 -0.00078 -0.03932 D13 0.01532 -0.00002 -0.00052 -0.00037 -0.00090 0.01442 D14 -3.08695 -0.00002 -0.00002 -0.00071 -0.00076 -3.08771 D15 -3.09587 -0.00005 0.00058 -0.00046 0.00010 -3.09576 D16 0.08504 -0.00005 0.00107 -0.00081 0.00025 0.08529 D17 0.32737 -0.00007 0.01205 0.00016 0.01219 0.33956 D18 2.44983 0.00007 0.01587 0.00090 0.01675 2.46658 D19 -1.70561 0.00001 0.01358 0.00072 0.01427 -1.69134 D20 -2.84488 -0.00005 0.01098 0.00025 0.01120 -2.83368 D21 -0.72242 0.00009 0.01479 0.00099 0.01576 -0.70666 D22 1.40532 0.00004 0.01251 0.00081 0.01328 1.41860 D23 0.00004 0.00002 0.00059 0.00003 0.00063 0.00067 D24 -3.13989 0.00002 0.00066 0.00040 0.00106 -3.13883 D25 3.10168 0.00001 0.00011 0.00040 0.00054 3.10222 D26 -0.03825 0.00002 0.00018 0.00076 0.00097 -0.03729 D27 -1.28313 -0.00003 -0.00485 -0.00114 -0.00599 -1.28912 D28 0.84555 -0.00008 -0.00506 -0.00123 -0.00630 0.83924 D29 2.83123 0.00000 -0.00444 -0.00104 -0.00549 2.82574 D30 1.89806 -0.00003 -0.00437 -0.00149 -0.00586 1.89219 D31 -2.25645 -0.00008 -0.00457 -0.00158 -0.00618 -2.26263 D32 -0.27077 0.00000 -0.00395 -0.00139 -0.00536 -0.27613 D33 -0.01344 0.00000 -0.00015 0.00014 0.00000 -0.01344 D34 3.13367 0.00001 -0.00018 0.00057 0.00039 3.13405 D35 3.12650 -0.00001 -0.00022 -0.00022 -0.00043 3.12607 D36 -0.00958 0.00000 -0.00025 0.00020 -0.00004 -0.00963 D37 0.43816 -0.00010 -0.02470 0.00017 -0.02460 0.41356 D38 2.41712 0.00007 -0.02372 0.00193 -0.02183 2.39528 D39 2.61038 0.00005 -0.02160 0.00107 -0.02056 2.58982 D40 -1.69385 0.00021 -0.02062 0.00283 -0.01780 -1.71165 D41 -1.70212 -0.00010 -0.02149 -0.00039 -0.02191 -1.72403 D42 0.27684 0.00006 -0.02051 0.00137 -0.01915 0.25769 D43 -1.09447 -0.00004 -0.01131 0.00171 -0.00959 -1.10405 D44 1.06337 -0.00002 -0.01153 0.00199 -0.00954 1.05383 D45 3.08585 -0.00005 -0.01158 0.00170 -0.00989 3.07596 D46 0.44466 0.00010 0.02382 -0.00107 0.02268 0.46734 D47 -1.45587 0.00021 0.02474 -0.00048 0.02422 -1.43165 Item Value Threshold Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.063909 0.001800 NO RMS Displacement 0.010220 0.001200 NO Predicted change in Energy=-7.207110D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.417616 -0.726891 -0.297608 2 6 0 -2.031080 -0.766589 -0.147782 3 6 0 -1.308250 0.417642 0.079393 4 6 0 -1.995804 1.645234 0.133497 5 6 0 -3.388144 1.676996 -0.020881 6 6 0 -4.099192 0.493966 -0.227875 7 1 0 0.604640 -0.578344 -0.071273 8 1 0 -3.972119 -1.648852 -0.468025 9 1 0 -1.509071 -1.720170 -0.199055 10 6 0 0.158252 0.363295 0.298980 11 6 0 -1.214215 2.916587 0.306451 12 1 0 -3.917577 2.628338 0.018792 13 1 0 -5.181472 0.520542 -0.340488 14 1 0 -0.827912 3.040851 1.336552 15 8 0 -0.124124 2.922105 -0.623105 16 8 0 2.039571 2.147054 0.527734 17 16 0 1.071420 1.749969 -0.497608 18 1 0 -1.784269 3.824445 0.023197 19 1 0 0.377779 0.374231 1.389465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395173 0.000000 3 C 2.429303 1.405879 0.000000 4 C 2.798997 2.428426 1.408063 0.000000 5 C 2.419942 2.798006 2.433514 1.401233 0.000000 6 C 1.399965 2.423325 2.808843 2.424923 1.395706 7 H 4.031357 2.643541 2.161906 3.427615 4.586003 8 H 1.089278 2.156056 3.415591 3.888271 3.406204 9 H 2.153801 1.088319 2.165203 3.416643 3.886309 10 C 3.785665 2.503879 1.483846 2.512112 3.795398 11 C 4.300558 3.799919 2.511001 1.502376 2.523827 12 H 3.406998 3.887435 3.420445 2.161681 1.089461 13 H 2.160814 3.408639 3.897274 3.411463 2.157675 14 H 4.855196 4.259984 2.948288 2.181527 3.202735 15 O 4.926278 4.179578 2.857970 2.388730 3.544968 16 O 6.222671 5.051319 3.794704 4.085522 5.475584 17 S 5.130914 4.010105 2.787625 3.133229 4.485566 18 H 4.846174 4.600842 3.440358 2.192230 2.680652 19 H 4.296943 3.076881 2.135618 2.970994 4.227109 6 7 8 9 10 6 C 0.000000 7 H 4.827050 0.000000 8 H 2.159974 4.717004 0.000000 9 H 3.407632 2.405800 2.478716 0.000000 10 C 4.291909 1.105909 4.658004 2.714560 0.000000 11 C 3.804956 3.957961 5.389720 4.673542 2.898797 12 H 2.156240 5.544491 4.305150 4.975729 4.671328 13 H 1.088448 5.895687 2.486981 4.304338 5.380177 14 H 4.431176 4.139173 5.927550 5.048702 3.036179 15 O 4.674744 3.617839 5.977019 4.862984 2.734498 16 O 6.402191 3.137774 7.179195 5.298727 2.602591 17 S 5.327807 2.412610 6.081952 4.334736 1.841546 18 H 4.063742 5.010027 5.914809 5.555888 3.978568 19 H 4.761659 1.758585 5.144390 3.235756 1.112416 11 12 13 14 15 11 C 0.000000 12 H 2.733862 0.000000 13 H 4.679604 2.483811 0.000000 14 H 1.107150 3.384182 5.302632 0.000000 15 O 1.432621 3.858577 5.605725 2.085587 0.000000 16 O 3.350861 5.998189 7.452705 3.110550 2.570351 17 S 2.689170 5.091983 6.374546 2.939045 1.678981 18 H 1.108783 2.445751 4.752792 1.803757 1.996999 19 H 3.189192 5.040817 5.824038 2.927005 3.285423 16 17 18 19 16 O 0.000000 17 S 1.465032 0.000000 18 H 4.205942 3.567863 0.000000 19 H 2.578184 2.436152 4.294778 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 -2.998057 -0.930710 -0.161883 2 6 0 -1.725487 -1.489681 -0.040944 3 6 0 -0.605290 -0.665043 0.163078 4 6 0 -0.778881 0.730976 0.223398 5 6 0 -2.059913 1.284786 0.098083 6 6 0 -3.168303 0.456792 -0.086018 7 1 0 0.788265 -2.307582 -0.021062 8 1 0 -3.862389 -1.575830 -0.314449 9 1 0 -1.602032 -2.569532 -0.096791 10 6 0 0.737364 -1.267805 0.352179 11 6 0 0.427338 1.614301 0.371395 12 1 0 -2.191343 2.365378 0.142503 13 1 0 -4.163189 0.889010 -0.176054 14 1 0 0.854538 1.582246 1.392303 15 8 0 1.418640 1.210657 -0.580863 16 8 0 3.156243 -0.323835 0.529442 17 16 0 2.087554 -0.325515 -0.472664 18 1 0 0.234823 2.670450 0.094111 19 1 0 0.968767 -1.342177 1.437716 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253013 0.6886889 0.5673992 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 341.1101325754 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000132 0.000207 0.000285 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) = -0.789667397576E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9977 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 -0.000217466 0.000135453 -0.000005337 2 6 0.000143944 0.000161571 0.000041358 3 6 0.000077182 -0.000332476 -0.000005074 4 6 -0.000123077 0.000213027 -0.000058944 5 6 0.000208432 0.000061420 0.000048209 6 6 0.000005701 -0.000245021 -0.000029260 7 1 0.000038659 0.000007537 0.000107843 8 1 0.000028896 -0.000008699 0.000003854 9 1 -0.000007042 -0.000025444 -0.000009455 10 6 -0.000282123 0.000161861 -0.000330493 11 6 -0.000112877 -0.000007648 0.000132518 12 1 -0.000033856 -0.000003041 -0.000005491 13 1 0.000006176 0.000029568 -0.000000338 14 1 -0.000004612 0.000002554 -0.000030163 15 8 -0.000054331 0.000001188 -0.000061461 16 8 0.000021240 -0.000038403 -0.000023823 17 16 0.000166379 -0.000012055 0.000049565 18 1 0.000009594 -0.000022738 -0.000015547 19 1 0.000129182 -0.000078654 0.000192041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332476 RMS 0.000116123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212975 RMS 0.000048085 Search for a local minimum. Step number 37 out of a maximum of 111 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 30 31 32 33 34 35 36 37 DE= -7.99D-06 DEPred=-7.21D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 7.45D-02 DXNew= 1.1952D+00 2.2355D-01 Trust test= 1.11D+00 RLast= 7.45D-02 DXMaxT set to 7.11D-01 ITU= 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00093 0.00573 0.00854 0.01860 0.01962 Eigenvalues --- 0.02011 0.02116 0.02162 0.02194 0.02207 Eigenvalues --- 0.02324 0.03832 0.05014 0.06683 0.06868 Eigenvalues --- 0.08211 0.10862 0.11388 0.11895 0.12540 Eigenvalues --- 0.13129 0.15794 0.16000 0.16005 0.16008 Eigenvalues --- 0.17609 0.19819 0.22003 0.22674 0.23242 Eigenvalues --- 0.24666 0.27346 0.28997 0.33660 0.33683 Eigenvalues --- 0.33695 0.33780 0.35650 0.37145 0.37577 Eigenvalues --- 0.38220 0.39579 0.40433 0.41305 0.42850 Eigenvalues --- 0.44806 0.47567 0.48579 0.50874 0.58899 Eigenvalues --- 0.92237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-4.79877274D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32839 -0.50519 0.34574 -0.38640 0.21747 Iteration 1 RMS(Cart)= 0.00214062 RMS(Int)= 0.00001276 Iteration 2 RMS(Cart)= 0.00000353 RMS(Int)= 0.00001244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63650 0.00011 0.00017 0.00027 0.00043 2.63693 R2 2.64555 -0.00016 -0.00011 -0.00040 -0.00052 2.64503 R3 2.05844 -0.00001 0.00003 -0.00004 -0.00001 2.05843 R4 2.65673 -0.00012 -0.00025 -0.00030 -0.00055 2.65617 R5 2.05662 0.00002 0.00001 0.00005 0.00006 2.05669 R6 2.66085 0.00014 0.00030 0.00031 0.00060 2.66145 R7 2.80406 -0.00005 -0.00018 -0.00019 -0.00036 2.80370 R8 2.64795 -0.00011 -0.00019 -0.00022 -0.00041 2.64753 R9 2.83908 -0.00007 -0.00009 -0.00009 -0.00019 2.83888 R10 2.63750 0.00010 0.00014 0.00029 0.00043 2.63793 R11 2.05878 0.00001 -0.00002 0.00008 0.00005 2.05884 R12 2.05687 -0.00001 0.00002 -0.00002 0.00000 2.05687 R13 2.08987 -0.00003 -0.00025 0.00008 -0.00017 2.08970 R14 3.48002 0.00002 0.00001 -0.00020 -0.00019 3.47983 R15 2.10216 0.00021 0.00040 0.00039 0.00078 2.10294 R16 2.09221 -0.00003 -0.00011 -0.00003 -0.00014 2.09207 R17 2.70726 0.00008 0.00023 0.00011 0.00036 2.70762 R18 2.09530 -0.00002 -0.00011 -0.00007 -0.00018 2.09512 R19 3.17281 0.00011 -0.00027 0.00078 0.00053 3.17334 R20 2.76851 -0.00001 -0.00004 -0.00001 -0.00005 2.76846 A1 2.09821 -0.00001 0.00001 -0.00001 0.00000 2.09821 A2 2.09280 -0.00003 -0.00013 -0.00019 -0.00031 2.09249 A3 2.09217 0.00003 0.00012 0.00020 0.00032 2.09249 A4 2.09943 0.00003 -0.00005 0.00010 0.00005 2.09948 A5 2.09041 -0.00004 -0.00003 -0.00020 -0.00023 2.09018 A6 2.09331 0.00000 0.00008 0.00010 0.00018 2.09349 A7 2.08235 -0.00003 0.00006 -0.00007 -0.00001 2.08234 A8 2.09578 0.00006 0.00062 0.00033 0.00093 2.09671 A9 2.10463 -0.00003 -0.00067 -0.00025 -0.00091 2.10372 A10 2.09524 -0.00002 -0.00004 -0.00006 -0.00009 2.09515 A11 2.08078 0.00001 -0.00014 -0.00024 -0.00039 2.08038 A12 2.10649 0.00001 0.00017 0.00032 0.00049 2.10698 A13 2.09826 0.00003 -0.00003 0.00007 0.00005 2.09831 A14 2.09284 0.00002 0.00013 0.00019 0.00031 2.09315 A15 2.09207 -0.00005 -0.00010 -0.00026 -0.00036 2.09172 A16 2.09271 -0.00001 0.00004 -0.00004 0.00000 2.09271 A17 2.09466 0.00003 0.00010 0.00021 0.00031 2.09497 A18 2.09580 -0.00003 -0.00014 -0.00017 -0.00031 2.09549 A19 1.96120 0.00000 0.00036 0.00013 0.00048 1.96168 A20 1.98066 0.00007 -0.00042 0.00044 0.00005 1.98071 A21 1.91744 0.00004 0.00037 0.00025 0.00063 1.91807 A22 1.87148 -0.00002 0.00068 -0.00013 0.00055 1.87203 A23 1.83062 -0.00007 -0.00072 -0.00083 -0.00155 1.82907 A24 1.89524 -0.00003 -0.00032 0.00003 -0.00032 1.89492 A25 1.96449 0.00002 0.00010 0.00006 0.00017 1.96467 A26 1.90119 -0.00002 -0.00035 0.00002 -0.00031 1.90088 A27 1.97796 -0.00001 0.00014 -0.00010 0.00005 1.97801 A28 1.91534 -0.00001 -0.00014 0.00003 -0.00010 1.91524 A29 1.90199 0.00001 0.00038 -0.00005 0.00034 1.90233 A30 1.79496 0.00001 -0.00022 0.00004 -0.00019 1.79477 A31 2.08361 0.00004 0.00091 -0.00064 0.00030 2.08391 A32 1.77718 -0.00007 -0.00069 -0.00009 -0.00072 1.77646 A33 1.80189 0.00002 -0.00030 0.00035 0.00006 1.80195 A34 1.91097 0.00005 0.00084 -0.00023 0.00058 1.91155 D1 0.00427 0.00000 -0.00005 0.00022 0.00017 0.00444 D2 3.13705 0.00001 0.00003 0.00017 0.00019 3.13724 D3 -3.13582 0.00000 0.00008 0.00005 0.00013 -3.13569 D4 -0.00304 0.00000 0.00015 0.00000 0.00015 -0.00289 D5 0.01099 0.00000 0.00024 -0.00041 -0.00017 0.01082 D6 -3.13650 0.00000 0.00010 -0.00028 -0.00018 -3.13668 D7 -3.13211 0.00000 0.00011 -0.00024 -0.00013 -3.13224 D8 0.00359 0.00000 -0.00002 -0.00012 -0.00015 0.00345 D9 -0.01690 0.00000 -0.00024 0.00015 -0.00009 -0.01699 D10 3.09345 0.00001 -0.00005 0.00051 0.00046 3.09390 D11 3.13352 0.00000 -0.00031 0.00020 -0.00011 3.13341 D12 -0.03932 0.00001 -0.00012 0.00056 0.00043 -0.03888 D13 0.01442 -0.00001 0.00035 -0.00033 0.00002 0.01444 D14 -3.08771 -0.00002 0.00062 -0.00085 -0.00023 -3.08794 D15 -3.09576 -0.00002 0.00014 -0.00071 -0.00056 -3.09633 D16 0.08529 -0.00003 0.00041 -0.00123 -0.00082 0.08447 D17 0.33956 -0.00004 -0.00415 -0.00020 -0.00434 0.33522 D18 2.46658 -0.00002 -0.00327 0.00005 -0.00320 2.46338 D19 -1.69134 0.00002 -0.00372 0.00059 -0.00312 -1.69446 D20 -2.83368 -0.00003 -0.00395 0.00016 -0.00377 -2.83745 D21 -0.70666 -0.00001 -0.00306 0.00042 -0.00263 -0.70929 D22 1.41860 0.00003 -0.00352 0.00095 -0.00254 1.41606 D23 0.00067 0.00000 -0.00016 0.00015 -0.00002 0.00065 D24 -3.13883 0.00000 -0.00020 0.00022 0.00002 -3.13881 D25 3.10222 0.00001 -0.00043 0.00066 0.00021 3.10243 D26 -0.03729 0.00001 -0.00046 0.00073 0.00026 -0.03703 D27 -1.28912 0.00000 0.00070 0.00141 0.00210 -1.28702 D28 0.83924 -0.00001 0.00036 0.00151 0.00186 0.84111 D29 2.82574 -0.00002 -0.00004 0.00151 0.00147 2.82721 D30 1.89219 -0.00001 0.00097 0.00089 0.00186 1.89405 D31 -2.26263 -0.00002 0.00062 0.00099 0.00162 -2.26101 D32 -0.27613 -0.00003 0.00023 0.00099 0.00123 -0.27490 D33 -0.01344 0.00000 -0.00013 0.00023 0.00010 -0.01334 D34 3.13405 0.00000 0.00001 0.00010 0.00011 3.13416 D35 3.12607 0.00000 -0.00009 0.00016 0.00006 3.12612 D36 -0.00963 0.00000 0.00004 0.00003 0.00007 -0.00956 D37 0.41356 0.00001 0.00397 0.00015 0.00415 0.41771 D38 2.39528 0.00004 0.00453 -0.00002 0.00454 2.39983 D39 2.58982 0.00004 0.00468 0.00051 0.00521 2.59502 D40 -1.71165 0.00007 0.00524 0.00035 0.00560 -1.70604 D41 -1.72403 -0.00007 0.00402 -0.00050 0.00353 -1.72050 D42 0.25769 -0.00004 0.00458 -0.00066 0.00393 0.26162 D43 -1.10405 -0.00001 0.00108 -0.00071 0.00036 -1.10369 D44 1.05383 -0.00001 0.00090 -0.00059 0.00030 1.05413 D45 3.07596 0.00000 0.00116 -0.00062 0.00055 3.07651 D46 0.46734 0.00002 -0.00301 -0.00003 -0.00301 0.46433 D47 -1.43165 0.00001 -0.00266 -0.00031 -0.00295 -1.43460 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.011440 0.001800 NO RMS Displacement 0.002141 0.001200 NO Predicted change in Energy=-5.904599D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.417795 -0.726840 -0.298466 2 6 0 -2.031113 -0.766527 -0.147839 3 6 0 -1.308551 0.417384 0.080043 4 6 0 -1.996275 1.645249 0.134019 5 6 0 -3.388303 1.676943 -0.021207 6 6 0 -4.099303 0.493754 -0.228981 7 1 0 0.604946 -0.578288 -0.066365 8 1 0 -3.971878 -1.648964 -0.469327 9 1 0 -1.509238 -1.720217 -0.199152 10 6 0 0.157756 0.364399 0.299973 11 6 0 -1.214351 2.916122 0.308088 12 1 0 -3.918133 2.628104 0.018278 13 1 0 -5.181500 0.520676 -0.342329 14 1 0 -0.826977 3.038950 1.337878 15 8 0 -0.124959 2.922286 -0.622573 16 8 0 2.042450 2.145413 0.521680 17 16 0 1.070379 1.749205 -0.500247 18 1 0 -1.784215 3.824400 0.026165 19 1 0 0.377876 0.378359 1.390726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395403 0.000000 3 C 2.429286 1.405586 0.000000 4 C 2.799030 2.428440 1.408379 0.000000 5 C 2.419900 2.797954 2.433538 1.401014 0.000000 6 C 1.399690 2.423283 2.808848 2.424960 1.395932 7 H 4.032168 2.644027 2.162005 3.427918 4.586299 8 H 1.089273 2.156066 3.415394 3.888300 3.406322 9 H 2.153892 1.088352 2.165078 3.416807 3.886289 10 C 3.785960 2.504132 1.483655 2.511567 3.794794 11 C 4.300494 3.799589 2.510891 1.502273 2.523899 12 H 3.406805 3.887411 3.420675 2.161698 1.089489 13 H 2.160758 3.408762 3.897282 3.411338 2.157691 14 H 4.855011 4.258985 2.947316 2.181498 3.203524 15 O 4.925844 4.179251 2.858162 2.388531 3.544282 16 O 6.223886 5.051888 3.796095 4.088001 5.477889 17 S 5.129837 4.009034 2.787434 3.133284 4.484924 18 H 4.846417 4.600853 3.440482 2.192100 2.680842 19 H 4.299064 3.079152 2.136223 2.970003 4.226580 6 7 8 9 10 6 C 0.000000 7 H 4.827595 0.000000 8 H 2.159918 4.717632 0.000000 9 H 3.407491 2.406534 2.478441 0.000000 10 C 4.291744 1.105821 4.658254 2.715440 0.000000 11 C 3.805161 3.957393 5.389652 4.673317 2.897246 12 H 2.156249 5.544940 4.305109 4.975736 4.670823 13 H 1.088450 5.896341 2.487298 4.304371 5.380021 14 H 4.431837 4.136026 5.927304 5.047535 3.033178 15 O 4.674194 3.618860 5.976504 4.862956 2.733826 16 O 6.404108 3.135405 7.179940 5.298790 2.602545 17 S 5.326852 2.412903 6.080532 4.333817 1.841445 18 H 4.064226 5.010021 5.915159 5.556002 3.977164 19 H 4.762551 1.757797 5.146863 3.239280 1.112830 11 12 13 14 15 11 C 0.000000 12 H 2.734480 0.000000 13 H 4.679687 2.483422 0.000000 14 H 1.107074 3.386057 5.303458 0.000000 15 O 1.432810 3.858161 5.604897 2.085620 0.000000 16 O 3.353561 6.001246 7.454645 3.114193 2.571091 17 S 2.689814 5.091816 6.373399 2.939746 1.679261 18 H 1.108690 2.446383 4.753096 1.803837 1.996948 19 H 3.185520 5.039907 5.824980 2.921165 3.282954 16 17 18 19 16 O 0.000000 17 S 1.465004 0.000000 18 H 4.208076 3.568229 0.000000 19 H 2.578474 2.436095 4.290905 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 -2.997669 -0.931347 -0.162832 2 6 0 -1.724832 -1.489953 -0.040378 3 6 0 -0.605309 -0.665118 0.164524 4 6 0 -0.779385 0.731189 0.224155 5 6 0 -2.060279 1.284407 0.097267 6 6 0 -3.168387 0.455864 -0.087774 7 1 0 0.789566 -2.307263 -0.014222 8 1 0 -3.861436 -1.577078 -0.315976 9 1 0 -1.601208 -2.569839 -0.095829 10 6 0 0.737779 -1.266092 0.354726 11 6 0 0.426674 1.614342 0.373445 12 1 0 -2.192478 2.364958 0.141073 13 1 0 -4.163170 0.888054 -0.179109 14 1 0 0.853910 1.581037 1.394215 15 8 0 1.418053 1.211511 -0.579361 16 8 0 3.158257 -0.325165 0.525549 17 16 0 2.086750 -0.325225 -0.473506 18 1 0 0.234331 2.670653 0.097031 19 1 0 0.970453 -1.337434 1.440619 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254929 0.6886418 0.5673796 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 341.1057859206 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 -0.000042 -0.000090 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789676098254E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9977 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 -0.000094790 0.000044327 -0.000005949 2 6 0.000080214 0.000054065 0.000028678 3 6 0.000026351 -0.000089406 -0.000023550 4 6 -0.000104637 0.000057869 -0.000015401 5 6 0.000120080 0.000040713 0.000031495 6 6 -0.000010020 -0.000102596 -0.000012191 7 1 0.000036437 -0.000017895 0.000022567 8 1 0.000015751 -0.000005546 0.000000558 9 1 -0.000009329 -0.000011295 -0.000005489 10 6 -0.000099064 0.000043106 -0.000042357 11 6 0.000016922 -0.000017144 0.000012994 12 1 -0.000010040 -0.000004755 -0.000003727 13 1 0.000004951 0.000016212 0.000000797 14 1 -0.000010174 0.000013152 -0.000009696 15 8 -0.000012715 -0.000018573 0.000002215 16 8 -0.000013031 -0.000027350 -0.000026311 17 16 0.000044986 0.000054204 0.000014821 18 1 -0.000009638 0.000017792 -0.000007968 19 1 0.000027745 -0.000046882 0.000038515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120080 RMS 0.000042448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078795 RMS 0.000018214 Search for a local minimum. Step number 38 out of a maximum of 111 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 30 31 32 33 34 35 36 37 38 DE= -8.70D-07 DEPred=-5.90D-07 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.54D-02 DXMaxT set to 7.11D-01 ITU= 0 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00104 0.00609 0.00834 0.01858 0.01960 Eigenvalues --- 0.02011 0.02113 0.02159 0.02194 0.02207 Eigenvalues --- 0.02325 0.03896 0.04803 0.06401 0.06657 Eigenvalues --- 0.07346 0.10298 0.11379 0.11852 0.12533 Eigenvalues --- 0.13184 0.15244 0.16000 0.16006 0.16023 Eigenvalues --- 0.17722 0.20217 0.22002 0.22379 0.23284 Eigenvalues --- 0.24619 0.27462 0.28739 0.33443 0.33680 Eigenvalues --- 0.33694 0.33783 0.34837 0.37001 0.37522 Eigenvalues --- 0.37902 0.38236 0.39882 0.40627 0.41911 Eigenvalues --- 0.43853 0.47445 0.48585 0.50627 0.58838 Eigenvalues --- 0.92334 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-7.87655393D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25456 -0.12917 -0.18398 0.06770 -0.00911 Iteration 1 RMS(Cart)= 0.00086970 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63693 0.00005 0.00011 0.00009 0.00020 2.63713 R2 2.64503 -0.00005 -0.00020 -0.00002 -0.00022 2.64481 R3 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05841 R4 2.65617 -0.00004 -0.00009 -0.00010 -0.00019 2.65598 R5 2.05669 0.00001 0.00005 -0.00001 0.00004 2.05672 R6 2.66145 0.00006 0.00020 0.00005 0.00024 2.66169 R7 2.80370 -0.00002 -0.00006 -0.00007 -0.00013 2.80357 R8 2.64753 -0.00008 -0.00018 -0.00005 -0.00023 2.64730 R9 2.83888 0.00000 -0.00012 0.00009 -0.00004 2.83885 R10 2.63793 0.00005 0.00009 0.00012 0.00021 2.63814 R11 2.05884 0.00000 0.00001 0.00001 0.00002 2.05886 R12 2.05687 0.00000 -0.00001 -0.00001 -0.00001 2.05686 R13 2.08970 0.00002 -0.00008 0.00011 0.00004 2.08974 R14 3.47983 0.00003 -0.00001 0.00007 0.00005 3.47988 R15 2.10294 0.00004 0.00034 -0.00004 0.00030 2.10324 R16 2.09207 -0.00001 -0.00003 -0.00001 -0.00004 2.09202 R17 2.70762 0.00000 0.00002 0.00001 0.00003 2.70765 R18 2.09512 0.00002 -0.00002 0.00008 0.00006 2.09518 R19 3.17334 0.00001 -0.00005 -0.00015 -0.00020 3.17314 R20 2.76846 -0.00003 -0.00003 -0.00002 -0.00006 2.76840 A1 2.09821 -0.00001 -0.00005 -0.00001 -0.00006 2.09815 A2 2.09249 -0.00001 -0.00008 -0.00009 -0.00017 2.09232 A3 2.09249 0.00002 0.00013 0.00009 0.00023 2.09271 A4 2.09948 0.00001 0.00010 0.00002 0.00012 2.09960 A5 2.09018 -0.00002 -0.00013 -0.00008 -0.00021 2.08997 A6 2.09349 0.00001 0.00003 0.00007 0.00010 2.09359 A7 2.08234 -0.00001 -0.00007 0.00001 -0.00006 2.08228 A8 2.09671 0.00000 -0.00003 -0.00006 -0.00009 2.09663 A9 2.10372 0.00000 0.00010 0.00004 0.00014 2.10386 A10 2.09515 0.00000 -0.00008 0.00001 -0.00006 2.09509 A11 2.08038 0.00000 0.00024 0.00000 0.00023 2.08062 A12 2.10698 0.00000 -0.00015 -0.00001 -0.00016 2.10681 A13 2.09831 0.00001 0.00012 0.00000 0.00012 2.09843 A14 2.09315 0.00001 0.00004 0.00007 0.00011 2.09326 A15 2.09172 -0.00002 -0.00016 -0.00007 -0.00023 2.09149 A16 2.09271 0.00000 -0.00002 -0.00003 -0.00005 2.09266 A17 2.09497 0.00002 0.00012 0.00010 0.00022 2.09519 A18 2.09549 -0.00002 -0.00010 -0.00007 -0.00017 2.09532 A19 1.96168 0.00002 -0.00004 0.00017 0.00013 1.96181 A20 1.98071 -0.00001 0.00053 -0.00009 0.00044 1.98115 A21 1.91807 0.00001 0.00011 0.00000 0.00011 1.91818 A22 1.87203 -0.00001 -0.00008 -0.00005 -0.00012 1.87191 A23 1.82907 -0.00003 -0.00039 -0.00027 -0.00065 1.82842 A24 1.89492 0.00001 -0.00022 0.00023 0.00001 1.89492 A25 1.96467 0.00001 0.00004 0.00006 0.00010 1.96477 A26 1.90088 -0.00001 0.00016 0.00000 0.00016 1.90104 A27 1.97801 0.00000 -0.00009 0.00000 -0.00009 1.97792 A28 1.91524 0.00000 -0.00009 0.00004 -0.00005 1.91519 A29 1.90233 -0.00001 0.00001 -0.00003 -0.00002 1.90231 A30 1.79477 0.00000 -0.00004 -0.00008 -0.00013 1.79464 A31 2.08391 0.00002 0.00022 0.00008 0.00030 2.08421 A32 1.77646 0.00000 -0.00003 0.00001 -0.00002 1.77644 A33 1.80195 -0.00001 -0.00004 -0.00010 -0.00014 1.80180 A34 1.91155 0.00002 0.00030 0.00017 0.00047 1.91202 D1 0.00444 0.00000 -0.00005 0.00002 -0.00003 0.00441 D2 3.13724 0.00000 0.00014 -0.00013 0.00001 3.13725 D3 -3.13569 0.00000 -0.00008 0.00007 -0.00001 -3.13570 D4 -0.00289 0.00000 0.00011 -0.00008 0.00003 -0.00286 D5 0.01082 0.00000 -0.00008 0.00004 -0.00004 0.01078 D6 -3.13668 0.00000 -0.00014 0.00009 -0.00005 -3.13673 D7 -3.13224 0.00000 -0.00005 -0.00001 -0.00006 -3.13230 D8 0.00345 0.00000 -0.00011 0.00004 -0.00007 0.00337 D9 -0.01699 0.00000 0.00014 -0.00009 0.00005 -0.01694 D10 3.09390 0.00000 0.00027 -0.00043 -0.00017 3.09373 D11 3.13341 0.00000 -0.00005 0.00006 0.00001 3.13342 D12 -0.03888 0.00000 0.00007 -0.00028 -0.00021 -0.03909 D13 0.01444 0.00000 -0.00010 0.00010 0.00000 0.01444 D14 -3.08794 0.00000 -0.00037 0.00014 -0.00023 -3.08817 D15 -3.09633 0.00000 -0.00022 0.00044 0.00022 -3.09611 D16 0.08447 0.00000 -0.00049 0.00049 0.00000 0.08447 D17 0.33522 0.00000 0.00105 0.00009 0.00114 0.33635 D18 2.46338 0.00000 0.00132 0.00009 0.00141 2.46479 D19 -1.69446 0.00002 0.00148 0.00032 0.00180 -1.69265 D20 -2.83745 0.00000 0.00117 -0.00026 0.00091 -2.83654 D21 -0.70929 0.00000 0.00144 -0.00026 0.00119 -0.70810 D22 1.41606 0.00002 0.00160 -0.00003 0.00158 1.41764 D23 0.00065 0.00000 -0.00003 -0.00004 -0.00007 0.00058 D24 -3.13881 0.00000 0.00010 -0.00009 0.00001 -3.13880 D25 3.10243 0.00000 0.00025 -0.00008 0.00017 3.10260 D26 -0.03703 0.00000 0.00038 -0.00013 0.00024 -0.03679 D27 -1.28702 -0.00001 -0.00058 -0.00049 -0.00108 -1.28810 D28 0.84111 -0.00001 -0.00055 -0.00041 -0.00096 0.84014 D29 2.82721 -0.00001 -0.00056 -0.00051 -0.00107 2.82614 D30 1.89405 -0.00001 -0.00085 -0.00045 -0.00130 1.89275 D31 -2.26101 -0.00001 -0.00082 -0.00037 -0.00119 -2.26220 D32 -0.27490 -0.00001 -0.00083 -0.00047 -0.00130 -0.27620 D33 -0.01334 0.00000 0.00012 -0.00003 0.00009 -0.01325 D34 3.13416 0.00000 0.00018 -0.00008 0.00010 3.13426 D35 3.12612 0.00000 -0.00001 0.00002 0.00001 3.12614 D36 -0.00956 0.00000 0.00005 -0.00002 0.00003 -0.00953 D37 0.41771 0.00000 -0.00138 -0.00003 -0.00141 0.41630 D38 2.39983 0.00001 -0.00108 0.00012 -0.00096 2.39887 D39 2.59502 0.00001 -0.00113 0.00010 -0.00103 2.59399 D40 -1.70604 0.00003 -0.00083 0.00025 -0.00058 -1.70662 D41 -1.72050 -0.00002 -0.00172 -0.00013 -0.00185 -1.72235 D42 0.26162 -0.00001 -0.00142 0.00002 -0.00139 0.26022 D43 -1.10369 0.00000 0.00022 0.00006 0.00027 -1.10342 D44 1.05413 0.00001 0.00032 0.00016 0.00047 1.05461 D45 3.07651 0.00000 0.00027 0.00010 0.00037 3.07687 D46 0.46433 0.00001 0.00072 0.00012 0.00084 0.46518 D47 -1.43460 0.00001 0.00067 0.00018 0.00085 -1.43375 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004236 0.001800 NO RMS Displacement 0.000870 0.001200 YES Predicted change in Energy=-1.544451D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.417917 -0.726832 -0.298063 2 6 0 -2.031081 -0.766419 -0.147841 3 6 0 -1.308429 0.417400 0.079605 4 6 0 -1.996209 1.645376 0.133659 5 6 0 -3.388172 1.676941 -0.021076 6 6 0 -4.099347 0.493670 -0.228535 7 1 0 0.605116 -0.578112 -0.067944 8 1 0 -3.971842 -1.649103 -0.468601 9 1 0 -1.509355 -1.720209 -0.199224 10 6 0 0.157841 0.364219 0.299264 11 6 0 -1.214570 2.916425 0.307558 12 1 0 -3.918167 2.628025 0.018432 13 1 0 -5.181565 0.520816 -0.341570 14 1 0 -0.827965 3.040018 1.337521 15 8 0 -0.124469 2.922421 -0.622301 16 8 0 2.042108 2.145109 0.523921 17 16 0 1.071009 1.749717 -0.499202 18 1 0 -1.784409 3.824439 0.024618 19 1 0 0.378241 0.376508 1.390143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395510 0.000000 3 C 2.429370 1.405484 0.000000 4 C 2.799108 2.428418 1.408506 0.000000 5 C 2.419862 2.797816 2.433498 1.400893 0.000000 6 C 1.399574 2.423234 2.808913 2.425036 1.396044 7 H 4.032352 2.644121 2.162052 3.428036 4.586263 8 H 1.089265 2.156055 3.415367 3.888371 3.406394 9 H 2.153875 1.088372 2.165061 3.416870 3.886170 10 C 3.785927 2.503922 1.483586 2.511716 3.794742 11 C 4.300562 3.799660 2.511154 1.502254 2.523661 12 H 3.406682 3.887285 3.420721 2.161665 1.089502 13 H 2.160780 3.408820 3.897340 3.411300 2.157683 14 H 4.855116 4.259431 2.948105 2.181538 3.202878 15 O 4.926356 4.179452 2.858245 2.388667 3.544637 16 O 6.223791 5.051646 3.795852 4.087792 5.477604 17 S 5.130712 4.009657 2.787797 3.133565 4.485331 18 H 4.846292 4.600714 3.440566 2.192046 2.680652 19 H 4.298629 3.078393 2.136360 2.970991 4.227118 6 7 8 9 10 6 C 0.000000 7 H 4.827678 0.000000 8 H 2.159946 4.717636 0.000000 9 H 3.407372 2.406783 2.478197 0.000000 10 C 4.291734 1.105841 4.658043 2.715303 0.000000 11 C 3.805138 3.957783 5.389714 4.673553 2.897815 12 H 2.156221 5.544985 4.305102 4.975629 4.670923 13 H 1.088443 5.896455 2.487592 4.304368 5.380004 14 H 4.431519 4.137623 5.927385 5.048331 3.034747 15 O 4.674777 3.618472 5.977017 4.863221 2.733748 16 O 6.403976 3.135472 7.179745 5.298727 2.602403 17 S 5.327616 2.412846 6.081386 4.334587 1.841474 18 H 4.064117 5.010075 5.915048 5.555977 3.977548 19 H 4.762629 1.757495 5.145993 3.238105 1.112988 11 12 13 14 15 11 C 0.000000 12 H 2.734265 0.000000 13 H 4.679461 2.483164 0.000000 14 H 1.107052 3.385126 5.302787 0.000000 15 O 1.432827 3.858672 5.605420 2.085579 0.000000 16 O 3.353758 6.001133 7.454451 3.114502 2.571399 17 S 2.689970 5.092273 6.374144 2.940159 1.679154 18 H 1.108721 2.446297 4.752755 1.803833 1.996882 19 H 3.187508 5.040836 5.825040 2.924378 3.283949 16 17 18 19 16 O 0.000000 17 S 1.464974 0.000000 18 H 4.208525 3.568231 0.000000 19 H 2.578128 2.436237 4.293010 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 -2.997960 -0.931281 -0.162387 2 6 0 -1.724938 -1.489880 -0.040605 3 6 0 -0.605335 -0.665199 0.163785 4 6 0 -0.779396 0.731226 0.223685 5 6 0 -2.060281 1.284328 0.097551 6 6 0 -3.168613 0.455808 -0.087096 7 1 0 0.789575 -2.307206 -0.016515 8 1 0 -3.861658 -1.577181 -0.315152 9 1 0 -1.601511 -2.569797 -0.096269 10 6 0 0.737663 -1.266377 0.353437 11 6 0 0.426494 1.614618 0.372727 12 1 0 -2.192643 2.364866 0.141532 13 1 0 -4.163333 0.888234 -0.177914 14 1 0 0.853468 1.582188 1.393611 15 8 0 1.418332 1.211467 -0.579491 16 8 0 3.157799 -0.325454 0.526956 17 16 0 2.087318 -0.324993 -0.473154 18 1 0 0.234022 2.670713 0.095453 19 1 0 0.970137 -1.339503 1.439417 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254410 0.6885773 0.5673132 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 341.1004668957 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000035 0.000023 0.000003 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) = -0.789677856710E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9977 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 -0.000034496 0.000020439 -0.000002273 2 6 0.000029949 0.000006579 0.000008358 3 6 0.000001575 -0.000005322 -0.000006884 4 6 -0.000040276 0.000004648 -0.000003724 5 6 0.000032897 0.000018300 0.000007779 6 6 -0.000000507 -0.000038791 -0.000003812 7 1 0.000017235 -0.000016501 -0.000003583 8 1 0.000004883 -0.000000569 -0.000000632 9 1 -0.000005674 -0.000001598 -0.000002650 10 6 -0.000005523 0.000021941 0.000032786 11 6 0.000046279 -0.000015400 -0.000008678 12 1 -0.000002952 -0.000003377 -0.000000782 13 1 0.000003056 0.000004866 0.000001716 14 1 -0.000007504 0.000002150 -0.000001507 15 8 -0.000018331 -0.000000874 0.000004758 16 8 -0.000003984 -0.000001745 -0.000010302 17 16 -0.000002731 0.000005500 0.000013916 18 1 -0.000007342 0.000012581 -0.000002100 19 1 -0.000006556 -0.000012825 -0.000022385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046279 RMS 0.000015563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023381 RMS 0.000006869 Search for a local minimum. Step number 39 out of a maximum of 111 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 30 31 32 33 34 35 36 37 38 39 DE= -1.76D-07 DEPred=-1.54D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 5.75D-03 DXMaxT set to 7.11D-01 ITU= 0 0 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00102 0.00606 0.00826 0.01864 0.01958 Eigenvalues --- 0.02017 0.02108 0.02161 0.02194 0.02207 Eigenvalues --- 0.02325 0.04028 0.04743 0.05765 0.06694 Eigenvalues --- 0.07094 0.10323 0.11408 0.11878 0.12515 Eigenvalues --- 0.13190 0.14932 0.16000 0.16010 0.16022 Eigenvalues --- 0.17731 0.20435 0.22002 0.22411 0.23367 Eigenvalues --- 0.24656 0.27353 0.28881 0.33352 0.33679 Eigenvalues --- 0.33691 0.33795 0.34570 0.36429 0.37436 Eigenvalues --- 0.37957 0.38241 0.39898 0.40539 0.41834 Eigenvalues --- 0.43920 0.47265 0.48565 0.51056 0.58892 Eigenvalues --- 0.92243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-9.21579411D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.26012 -0.30866 0.03238 0.02207 -0.00591 Iteration 1 RMS(Cart)= 0.00024271 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63713 0.00002 0.00003 0.00004 0.00007 2.63720 R2 2.64481 -0.00002 -0.00002 -0.00007 -0.00009 2.64472 R3 2.05841 0.00000 0.00000 -0.00001 -0.00001 2.05840 R4 2.65598 -0.00001 -0.00003 -0.00001 -0.00004 2.65594 R5 2.05672 0.00000 0.00000 0.00000 0.00000 2.05673 R6 2.66169 0.00001 0.00003 0.00003 0.00006 2.66175 R7 2.80357 0.00000 -0.00002 0.00002 0.00000 2.80357 R8 2.64730 -0.00002 -0.00003 -0.00005 -0.00008 2.64722 R9 2.83885 0.00001 0.00001 0.00000 0.00001 2.83886 R10 2.63814 0.00002 0.00004 0.00002 0.00006 2.63820 R11 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05686 0.00000 0.00000 -0.00001 -0.00001 2.05685 R13 2.08974 0.00002 0.00002 0.00005 0.00008 2.08982 R14 3.47988 0.00000 0.00003 -0.00004 -0.00001 3.47987 R15 2.10324 -0.00002 0.00002 -0.00005 -0.00003 2.10321 R16 2.09202 0.00000 -0.00001 -0.00001 -0.00002 2.09201 R17 2.70765 -0.00002 -0.00001 -0.00004 -0.00005 2.70760 R18 2.09518 0.00001 0.00002 0.00002 0.00005 2.09522 R19 3.17314 0.00000 -0.00005 0.00008 0.00003 3.17317 R20 2.76840 -0.00001 -0.00001 0.00000 -0.00001 2.76839 A1 2.09815 0.00000 -0.00001 0.00000 0.00000 2.09814 A2 2.09232 0.00000 -0.00003 -0.00002 -0.00005 2.09227 A3 2.09271 0.00000 0.00004 0.00002 0.00006 2.09277 A4 2.09960 0.00000 0.00002 0.00000 0.00002 2.09961 A5 2.08997 -0.00001 -0.00004 -0.00003 -0.00007 2.08990 A6 2.09359 0.00001 0.00002 0.00004 0.00006 2.09364 A7 2.08228 0.00000 -0.00001 -0.00002 -0.00003 2.08225 A8 2.09663 0.00000 -0.00003 0.00001 -0.00003 2.09660 A9 2.10386 0.00000 0.00004 0.00001 0.00005 2.10391 A10 2.09509 0.00000 -0.00001 0.00001 0.00001 2.09509 A11 2.08062 -0.00001 0.00004 -0.00004 -0.00001 2.08061 A12 2.10681 0.00000 -0.00003 0.00003 0.00000 2.10681 A13 2.09843 0.00000 0.00002 0.00000 0.00001 2.09844 A14 2.09326 0.00000 0.00002 0.00003 0.00005 2.09331 A15 2.09149 0.00000 -0.00003 -0.00003 -0.00006 2.09143 A16 2.09266 0.00000 -0.00001 0.00001 -0.00001 2.09265 A17 2.09519 0.00000 0.00004 0.00003 0.00006 2.09525 A18 2.09532 -0.00001 -0.00003 -0.00003 -0.00006 2.09526 A19 1.96181 0.00001 0.00003 0.00003 0.00006 1.96187 A20 1.98115 -0.00001 0.00003 0.00003 0.00006 1.98121 A21 1.91818 0.00000 0.00001 -0.00002 -0.00001 1.91817 A22 1.87191 0.00000 -0.00004 -0.00006 -0.00010 1.87181 A23 1.82842 -0.00001 -0.00009 -0.00006 -0.00015 1.82827 A24 1.89492 0.00001 0.00005 0.00008 0.00012 1.89505 A25 1.96477 0.00000 0.00002 -0.00001 0.00001 1.96478 A26 1.90104 0.00000 0.00004 -0.00003 0.00001 1.90104 A27 1.97792 0.00000 -0.00002 -0.00002 -0.00004 1.97788 A28 1.91519 0.00001 0.00000 0.00007 0.00007 1.91526 A29 1.90231 0.00000 -0.00002 -0.00003 -0.00005 1.90227 A30 1.79464 0.00000 -0.00002 0.00002 0.00000 1.79464 A31 2.08421 0.00000 0.00005 -0.00015 -0.00010 2.08412 A32 1.77644 0.00001 0.00002 0.00001 0.00003 1.77646 A33 1.80180 0.00001 -0.00003 0.00008 0.00005 1.80186 A34 1.91202 0.00000 0.00007 -0.00005 0.00002 1.91204 D1 0.00441 0.00000 -0.00001 -0.00004 -0.00005 0.00436 D2 3.13725 0.00000 -0.00002 0.00003 0.00001 3.13726 D3 -3.13570 0.00000 0.00000 -0.00004 -0.00004 -3.13574 D4 -0.00286 0.00000 -0.00001 0.00003 0.00002 -0.00283 D5 0.01078 0.00000 0.00000 0.00006 0.00006 0.01084 D6 -3.13673 0.00000 0.00000 0.00004 0.00004 -3.13669 D7 -3.13230 0.00000 -0.00001 0.00006 0.00005 -3.13225 D8 0.00337 0.00000 0.00000 0.00003 0.00003 0.00340 D9 -0.01694 0.00000 0.00000 -0.00002 -0.00001 -0.01696 D10 3.09373 0.00000 -0.00007 -0.00001 -0.00008 3.09366 D11 3.13342 0.00000 0.00001 -0.00009 -0.00008 3.13334 D12 -0.03909 0.00000 -0.00006 -0.00008 -0.00014 -0.03923 D13 0.01444 0.00000 0.00000 0.00006 0.00006 0.01451 D14 -3.08817 0.00000 -0.00002 0.00005 0.00002 -3.08815 D15 -3.09611 0.00000 0.00008 0.00005 0.00013 -3.09597 D16 0.08447 0.00001 0.00006 0.00003 0.00009 0.08456 D17 0.33635 0.00000 0.00025 0.00013 0.00038 0.33673 D18 2.46479 0.00000 0.00024 0.00010 0.00033 2.46512 D19 -1.69265 0.00001 0.00033 0.00020 0.00053 -1.69212 D20 -2.83654 0.00000 0.00017 0.00014 0.00031 -2.83623 D21 -0.70810 0.00000 0.00016 0.00011 0.00026 -0.70784 D22 1.41764 0.00001 0.00025 0.00021 0.00046 1.41810 D23 0.00058 0.00000 -0.00001 -0.00004 -0.00005 0.00053 D24 -3.13880 0.00000 -0.00001 -0.00003 -0.00004 -3.13884 D25 3.10260 0.00000 0.00002 -0.00003 -0.00001 3.10259 D26 -0.03679 0.00000 0.00002 -0.00002 0.00001 -0.03678 D27 -1.28810 0.00000 -0.00023 0.00002 -0.00021 -1.28831 D28 0.84014 0.00000 -0.00019 0.00008 -0.00011 0.84004 D29 2.82614 0.00000 -0.00020 0.00008 -0.00013 2.82601 D30 1.89275 0.00000 -0.00026 0.00001 -0.00025 1.89249 D31 -2.26220 0.00000 -0.00022 0.00007 -0.00015 -2.26235 D32 -0.27620 0.00000 -0.00023 0.00006 -0.00017 -0.27637 D33 -0.01325 0.00000 0.00001 -0.00002 -0.00001 -0.01326 D34 3.13426 0.00000 0.00000 0.00001 0.00001 3.13427 D35 3.12614 0.00000 0.00001 -0.00003 -0.00003 3.12611 D36 -0.00953 0.00000 0.00000 -0.00001 -0.00001 -0.00954 D37 0.41630 0.00000 -0.00021 -0.00030 -0.00050 0.41579 D38 2.39887 0.00000 -0.00014 -0.00032 -0.00046 2.39841 D39 2.59399 0.00000 -0.00018 -0.00029 -0.00047 2.59352 D40 -1.70662 0.00000 -0.00011 -0.00031 -0.00042 -1.70705 D41 -1.72235 0.00000 -0.00028 -0.00034 -0.00063 -1.72298 D42 0.26022 0.00000 -0.00021 -0.00037 -0.00058 0.25964 D43 -1.10342 -0.00001 0.00007 -0.00033 -0.00026 -1.10368 D44 1.05461 0.00000 0.00012 -0.00031 -0.00019 1.05442 D45 3.07687 0.00000 0.00009 -0.00030 -0.00021 3.07666 D46 0.46518 0.00000 0.00011 0.00039 0.00050 0.46568 D47 -1.43375 0.00000 0.00011 0.00031 0.00043 -1.43332 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001274 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-1.287469D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3996 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4055 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4009 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.396 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1058 -DE/DX = 0.0 ! ! R14 R(10,17) 1.8415 -DE/DX = 0.0 ! ! R15 R(10,19) 1.113 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1071 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1087 -DE/DX = 0.0 ! ! R19 R(15,17) 1.6792 -DE/DX = 0.0 ! ! R20 R(16,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2151 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8813 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9036 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.298 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7464 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9538 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3057 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1279 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5424 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0395 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2106 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7116 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2312 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9351 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8336 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0456 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.053 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4034 -DE/DX = 0.0 ! ! A20 A(3,10,17) 113.5115 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.9035 -DE/DX = 0.0 ! ! A22 A(7,10,17) 107.2526 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7606 -DE/DX = 0.0 ! ! A24 A(17,10,19) 108.5711 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.573 -DE/DX = 0.0 ! ! A26 A(4,11,15) 108.9215 -DE/DX = 0.0 ! ! A27 A(4,11,18) 113.3265 -DE/DX = 0.0 ! ! A28 A(14,11,15) 109.7321 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9945 -DE/DX = 0.0 ! ! A30 A(15,11,18) 102.8255 -DE/DX = 0.0 ! ! A31 A(11,15,17) 119.4167 -DE/DX = 0.0 ! ! A32 A(10,17,15) 101.7824 -DE/DX = 0.0 ! ! A33 A(10,17,16) 103.2357 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.5508 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2526 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7512 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6623 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1637 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6176 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7216 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4674 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1933 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9708 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.258 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5317 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2396 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8274 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.939 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3938 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8398 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.2716 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 141.2221 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -96.9819 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.5218 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -40.5713 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 81.2246 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0334 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8403 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7658 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1079 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.8027 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 48.1368 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 161.9258 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.4463 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -129.6142 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -15.8252 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7593 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.58 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.1145 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.5462 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) 23.8521 -DE/DX = 0.0 ! ! D38 D(3,10,17,16) 137.445 -DE/DX = 0.0 ! ! D39 D(7,10,17,15) 148.6247 -DE/DX = 0.0 ! ! D40 D(7,10,17,16) -97.7823 -DE/DX = 0.0 ! ! D41 D(19,10,17,15) -98.6832 -DE/DX = 0.0 ! ! D42 D(19,10,17,16) 14.9097 -DE/DX = 0.0 ! ! D43 D(4,11,15,17) -63.2213 -DE/DX = 0.0 ! ! D44 D(14,11,15,17) 60.4245 -DE/DX = 0.0 ! ! D45 D(18,11,15,17) 176.2918 -DE/DX = 0.0 ! ! D46 D(11,15,17,10) 26.6526 -DE/DX = 0.0 ! ! D47 D(11,15,17,16) -82.1476 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.417917 -0.726832 -0.298063 2 6 0 -2.031081 -0.766419 -0.147841 3 6 0 -1.308429 0.417400 0.079605 4 6 0 -1.996209 1.645376 0.133659 5 6 0 -3.388172 1.676941 -0.021076 6 6 0 -4.099347 0.493670 -0.228535 7 1 0 0.605116 -0.578112 -0.067944 8 1 0 -3.971842 -1.649103 -0.468601 9 1 0 -1.509355 -1.720209 -0.199224 10 6 0 0.157841 0.364219 0.299264 11 6 0 -1.214570 2.916425 0.307558 12 1 0 -3.918167 2.628025 0.018432 13 1 0 -5.181565 0.520816 -0.341570 14 1 0 -0.827965 3.040018 1.337521 15 8 0 -0.124469 2.922421 -0.622301 16 8 0 2.042108 2.145109 0.523921 17 16 0 1.071009 1.749717 -0.499202 18 1 0 -1.784409 3.824439 0.024618 19 1 0 0.378241 0.376508 1.390143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395510 0.000000 3 C 2.429370 1.405484 0.000000 4 C 2.799108 2.428418 1.408506 0.000000 5 C 2.419862 2.797816 2.433498 1.400893 0.000000 6 C 1.399574 2.423234 2.808913 2.425036 1.396044 7 H 4.032352 2.644121 2.162052 3.428036 4.586263 8 H 1.089265 2.156055 3.415367 3.888371 3.406394 9 H 2.153875 1.088372 2.165061 3.416870 3.886170 10 C 3.785927 2.503922 1.483586 2.511716 3.794742 11 C 4.300562 3.799660 2.511154 1.502254 2.523661 12 H 3.406682 3.887285 3.420721 2.161665 1.089502 13 H 2.160780 3.408820 3.897340 3.411300 2.157683 14 H 4.855116 4.259431 2.948105 2.181538 3.202878 15 O 4.926356 4.179452 2.858245 2.388667 3.544637 16 O 6.223791 5.051646 3.795852 4.087792 5.477604 17 S 5.130712 4.009657 2.787797 3.133565 4.485331 18 H 4.846292 4.600714 3.440566 2.192046 2.680652 19 H 4.298629 3.078393 2.136360 2.970991 4.227118 6 7 8 9 10 6 C 0.000000 7 H 4.827678 0.000000 8 H 2.159946 4.717636 0.000000 9 H 3.407372 2.406783 2.478197 0.000000 10 C 4.291734 1.105841 4.658043 2.715303 0.000000 11 C 3.805138 3.957783 5.389714 4.673553 2.897815 12 H 2.156221 5.544985 4.305102 4.975629 4.670923 13 H 1.088443 5.896455 2.487592 4.304368 5.380004 14 H 4.431519 4.137623 5.927385 5.048331 3.034747 15 O 4.674777 3.618472 5.977017 4.863221 2.733748 16 O 6.403976 3.135472 7.179745 5.298727 2.602403 17 S 5.327616 2.412846 6.081386 4.334587 1.841474 18 H 4.064117 5.010075 5.915048 5.555977 3.977548 19 H 4.762629 1.757495 5.145993 3.238105 1.112988 11 12 13 14 15 11 C 0.000000 12 H 2.734265 0.000000 13 H 4.679461 2.483164 0.000000 14 H 1.107052 3.385126 5.302787 0.000000 15 O 1.432827 3.858672 5.605420 2.085579 0.000000 16 O 3.353758 6.001133 7.454451 3.114502 2.571399 17 S 2.689970 5.092273 6.374144 2.940159 1.679154 18 H 1.108721 2.446297 4.752755 1.803833 1.996882 19 H 3.187508 5.040836 5.825040 2.924378 3.283949 16 17 18 19 16 O 0.000000 17 S 1.464974 0.000000 18 H 4.208525 3.568231 0.000000 19 H 2.578128 2.436237 4.293010 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 -2.997960 -0.931281 -0.162387 2 6 0 -1.724938 -1.489880 -0.040605 3 6 0 -0.605335 -0.665199 0.163785 4 6 0 -0.779396 0.731226 0.223685 5 6 0 -2.060281 1.284328 0.097551 6 6 0 -3.168613 0.455808 -0.087096 7 1 0 0.789575 -2.307206 -0.016515 8 1 0 -3.861658 -1.577181 -0.315152 9 1 0 -1.601511 -2.569797 -0.096269 10 6 0 0.737663 -1.266377 0.353437 11 6 0 0.426494 1.614618 0.372727 12 1 0 -2.192643 2.364866 0.141532 13 1 0 -4.163333 0.888234 -0.177914 14 1 0 0.853468 1.582188 1.393611 15 8 0 1.418332 1.211467 -0.579491 16 8 0 3.157799 -0.325454 0.526956 17 16 0 2.087318 -0.324993 -0.473154 18 1 0 0.234022 2.670713 0.095453 19 1 0 0.970137 -1.339503 1.439417 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254410 0.6885773 0.5673132 ********************************************************************** 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 -- -1.16075 -1.11126 -1.07098 -1.00380 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.87001 -0.80693 -0.78788 -0.71639 Alpha occ. eigenvalues -- -0.65332 -0.62092 -0.60933 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54423 -0.53561 -0.52806 -0.51843 -0.49442 Alpha occ. eigenvalues -- -0.47523 -0.46836 -0.45467 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39930 -0.36566 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00417 -0.00128 0.01079 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08388 0.11188 0.12387 0.13384 0.15743 Alpha virt. eigenvalues -- 0.16468 0.16925 0.17404 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20469 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26549 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11126 -1.07098 -1.00380 -0.98288 1 1 C 1S 0.02881 0.30695 -0.21960 -0.15101 0.36049 2 1PX 0.01699 0.09890 -0.04657 0.06041 0.04435 3 1PY 0.00712 0.06948 -0.03945 -0.11448 -0.02422 4 1PZ 0.00255 0.01734 -0.00894 0.00025 0.00383 5 2 C 1S 0.05810 0.32380 -0.18365 0.18940 0.29222 6 1PX 0.02541 -0.00045 0.03881 0.16875 -0.10615 7 1PY 0.02356 0.12509 -0.04905 -0.00471 0.00591 8 1PZ 0.00426 0.00906 -0.00014 0.02323 -0.01416 9 3 C 1S 0.15800 0.36641 -0.05442 0.40560 -0.04521 10 1PX 0.04853 -0.09679 0.08983 0.10183 -0.07736 11 1PY 0.02178 0.06032 0.05207 -0.11160 -0.16551 12 1PZ 0.00246 -0.00855 0.00771 0.01290 -0.02784 13 4 C 1S 0.13611 0.38618 0.06613 -0.01063 -0.39826 14 1PX 0.04637 -0.06544 0.14804 0.11089 -0.00911 15 1PY -0.02674 -0.06334 0.06625 -0.16875 -0.10192 16 1PZ -0.00315 -0.01562 0.00185 0.01147 -0.01944 17 5 C 1S 0.04609 0.33290 -0.11002 -0.30108 -0.25345 18 1PX 0.02293 0.03503 0.06223 0.06714 -0.15207 19 1PY -0.01833 -0.11933 0.06338 0.03183 -0.03078 20 1PZ 0.00045 -0.00341 0.00729 0.01176 -0.02354 21 6 C 1S 0.02686 0.30637 -0.20266 -0.33286 0.12021 22 1PX 0.01672 0.11472 -0.04471 -0.04997 -0.05324 23 1PY -0.00481 -0.04466 0.04223 -0.01898 -0.15163 24 1PZ 0.00146 0.01059 -0.00321 -0.00642 -0.01721 25 7 H 1S 0.07888 0.03202 -0.02005 0.19529 0.00355 26 8 H 1S 0.00604 0.08675 -0.07205 -0.05851 0.15376 27 9 H 1S 0.01996 0.09407 -0.05956 0.10089 0.12474 28 10 C 1S 0.23192 0.08730 -0.01218 0.44143 -0.02778 29 1PX 0.04992 -0.09982 -0.01380 -0.11243 0.00168 30 1PY 0.07260 0.02398 0.02895 0.01408 -0.02587 31 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 32 11 C 1S 0.16106 0.18112 0.35705 -0.09941 -0.26647 33 1PX 0.04580 -0.04944 0.10909 -0.02864 0.18794 34 1PY -0.07156 -0.05000 -0.06428 -0.03240 0.00294 35 1PZ -0.03865 -0.02532 -0.10939 0.04079 -0.06854 36 12 H 1S 0.01369 0.09940 -0.02195 -0.12624 -0.12389 37 13 H 1S 0.00539 0.08615 -0.06564 -0.13328 0.04941 38 14 H 1S 0.07070 0.06274 0.13009 -0.02907 -0.11221 39 15 O 1S 0.32443 0.07910 0.59707 -0.20655 0.41900 40 1PX -0.00069 -0.07351 -0.13746 0.01272 0.07837 41 1PY -0.12129 0.02227 -0.00710 -0.02887 -0.08758 42 1PZ 0.09586 0.03307 0.14159 -0.03829 -0.01342 43 16 O 1S 0.47029 -0.24419 -0.33615 -0.18694 -0.13311 44 1PX -0.21766 0.08185 0.08827 0.02088 0.01676 45 1PY 0.00879 0.00104 0.02101 -0.02020 0.02143 46 1PZ -0.16645 0.07854 0.09281 0.04591 0.01483 47 17 S 1S 0.57419 -0.15245 -0.08836 0.02181 0.06610 48 1PX 0.05128 -0.11360 -0.18567 -0.14054 -0.07119 49 1PY 0.06724 0.00456 0.12776 -0.09947 0.12196 50 1PZ 0.23577 -0.07900 -0.09878 -0.00693 -0.05450 51 1D 0 -0.00367 -0.00590 -0.01741 -0.00587 -0.01520 52 1D+1 0.04776 -0.02847 -0.03678 -0.02839 -0.00843 53 1D-1 -0.00691 0.00252 0.00422 -0.00691 -0.00311 54 1D+2 0.02413 -0.01126 -0.02690 -0.00096 -0.02388 55 1D-2 -0.00739 0.00015 -0.01539 0.01637 -0.01550 56 18 H 1S 0.04341 0.06848 0.13037 -0.06315 -0.12686 57 19 H 1S 0.09761 0.02876 -0.01004 0.17635 -0.02081 6 7 8 9 10 O O O O O Eigenvalues -- -0.91674 -0.87001 -0.80693 -0.78788 -0.71639 1 1 C 1S 0.17640 0.28049 0.23756 -0.01770 -0.21940 2 1PX 0.10662 -0.14617 -0.04379 0.16229 0.08421 3 1PY -0.16704 0.07092 -0.06219 -0.24046 0.11834 4 1PZ 0.00232 -0.01268 -0.01121 0.00262 0.01726 5 2 C 1S 0.32376 -0.12601 -0.09562 0.30198 0.15643 6 1PX -0.07459 -0.14317 -0.21459 -0.09921 0.21976 7 1PY -0.00020 -0.05844 0.04710 -0.17913 0.00723 8 1PZ -0.00822 -0.02002 -0.03031 -0.02774 0.02229 9 3 C 1S 0.03794 -0.19602 -0.10110 -0.27452 0.12796 10 1PX -0.16198 0.19740 0.00127 -0.07478 -0.12842 11 1PY -0.00848 -0.07625 0.25831 -0.21593 -0.11418 12 1PZ -0.01759 0.03068 -0.00462 -0.03356 -0.04563 13 4 C 1S 0.05681 -0.17351 0.25411 -0.09591 -0.17860 14 1PX 0.13361 0.18465 0.06772 -0.15517 0.13894 15 1PY 0.02212 0.13588 -0.00431 0.31347 -0.07399 16 1PZ 0.01787 0.03741 0.02036 -0.00039 0.03977 17 5 C 1S -0.28702 -0.14608 -0.15200 0.30059 -0.08863 18 1PX 0.13720 -0.12520 0.20317 0.07318 -0.25777 19 1PY 0.02352 0.02716 -0.04599 0.17445 -0.01071 20 1PZ 0.01767 -0.01255 0.02573 0.01943 -0.02305 21 6 C 1S -0.28157 0.24815 -0.14394 -0.21359 0.20146 22 1PX -0.03767 -0.12612 -0.02555 0.12820 -0.07097 23 1PY -0.14869 -0.12469 -0.20588 0.14110 0.16122 24 1PZ -0.01414 -0.02347 -0.01594 0.02448 0.00481 25 7 H 1S -0.12406 0.16192 -0.12591 0.10698 -0.16386 26 8 H 1S 0.08699 0.16958 0.14884 0.00052 -0.18705 27 9 H 1S 0.14140 -0.02962 -0.08516 0.23680 0.07998 28 10 C 1S -0.28667 0.31371 -0.14193 0.07442 -0.24170 29 1PX -0.05834 0.08874 0.14996 0.15348 -0.05039 30 1PY -0.01344 -0.04469 0.14048 -0.10890 0.12968 31 1PZ 0.02107 0.02319 -0.06149 -0.02973 -0.11075 32 11 C 1S 0.31064 0.33301 -0.01352 0.07125 0.21297 33 1PX 0.00169 0.02238 -0.18109 -0.04613 0.06374 34 1PY 0.03847 0.07002 -0.11178 0.11502 0.06731 35 1PZ 0.00348 0.05454 0.10442 0.03120 0.19300 36 12 H 1S -0.12454 -0.03933 -0.11006 0.23383 -0.02786 37 13 H 1S -0.13968 0.15054 -0.09790 -0.13273 0.17185 38 14 H 1S 0.13601 0.17822 0.01073 0.03740 0.21802 39 15 O 1S -0.08166 -0.24098 -0.18904 -0.03724 -0.21663 40 1PX -0.12560 -0.14561 0.12039 0.04656 0.07204 41 1PY 0.17250 0.12110 -0.27936 -0.04149 -0.12833 42 1PZ 0.09068 0.11305 -0.06070 -0.01228 0.11139 43 16 O 1S 0.31409 -0.07833 -0.33248 -0.20457 -0.23220 44 1PX 0.00809 -0.01852 -0.07707 -0.05535 -0.09314 45 1PY 0.00212 -0.04315 0.02074 -0.01351 0.04743 46 1PZ -0.02555 0.02752 -0.05326 -0.03204 -0.10493 47 17 S 1S -0.20947 0.00604 0.35362 0.19700 0.25823 48 1PX 0.19607 -0.07569 -0.12613 -0.06255 0.00120 49 1PY -0.01410 -0.17737 0.06912 -0.03577 0.08575 50 1PZ 0.04178 0.06668 -0.04769 -0.01061 -0.03127 51 1D 0 0.01992 0.00824 -0.01535 -0.00483 -0.00505 52 1D+1 0.03287 -0.02205 -0.01752 -0.01248 0.00231 53 1D-1 0.01439 -0.00149 -0.00642 -0.00708 0.01452 54 1D+2 0.02439 0.01441 -0.01970 -0.01309 -0.00416 55 1D-2 -0.00109 0.02689 -0.01248 0.00624 -0.01045 56 18 H 1S 0.15133 0.17104 -0.06173 0.10108 0.10233 57 19 H 1S -0.11916 0.16348 -0.08565 0.03902 -0.18522 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62092 -0.60933 -0.58625 -0.56339 1 1 C 1S -0.04383 0.03939 -0.01453 0.16545 -0.07917 2 1PX 0.23807 0.04783 -0.18848 -0.20289 -0.16019 3 1PY 0.16296 0.14696 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19 1PY 1.06337 20 1PZ 0.98582 21 6 C 1S 1.10530 22 1PX 1.05164 23 1PY 0.99161 24 1PZ 1.01819 25 7 H 1S 0.81137 26 8 H 1S 0.85412 27 9 H 1S 0.84641 28 10 C 1S 1.13563 29 1PX 1.09587 30 1PY 1.17210 31 1PZ 1.20833 32 11 C 1S 1.09791 33 1PX 0.88603 34 1PY 1.04867 35 1PZ 0.98808 36 12 H 1S 0.85110 37 13 H 1S 0.84914 38 14 H 1S 0.86160 39 15 O 1S 1.86898 40 1PX 1.59189 41 1PY 1.50863 42 1PZ 1.58933 43 16 O 1S 1.88507 44 1PX 1.49430 45 1PY 1.70006 46 1PZ 1.62417 47 17 S 1S 1.83801 48 1PX 0.77479 49 1PY 0.76267 50 1PZ 1.04895 51 1D 0 0.08567 52 1D+1 0.07033 53 1D-1 0.03361 54 1D+2 0.06083 55 1D-2 0.10478 56 18 H 1S 0.84542 57 19 H 1S 0.79084 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111153 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207554 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904302 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100497 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125063 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166744 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811367 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854123 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846407 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611927 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020692 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851095 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849138 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861604 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558834 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703593 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779650 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845423 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.790836 Mulliken charges: 1 1 C -0.111153 2 C -0.207554 3 C 0.095698 4 C -0.100497 5 C -0.125063 6 C -0.166744 7 H 0.188633 8 H 0.145877 9 H 0.153593 10 C -0.611927 11 C -0.020692 12 H 0.148905 13 H 0.150862 14 H 0.138396 15 O -0.558834 16 O -0.703593 17 S 1.220350 18 H 0.154577 19 H 0.209164 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034724 2 C -0.053961 3 C 0.095698 4 C -0.100497 5 C 0.023842 6 C -0.015882 10 C -0.214129 11 C 0.272281 15 O -0.558834 16 O -0.703593 17 S 1.220350 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9716 Y= -0.9218 Z= -0.8323 Tot= 4.1612 N-N= 3.411004668957D+02 E-N=-6.104185741815D+02 KE=-3.436844570144D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160747 -0.937687 2 O -1.111255 -1.081552 3 O -1.070984 -0.934256 4 O -1.003804 -0.991738 5 O -0.982877 -0.937113 6 O -0.916736 -0.877250 7 O -0.870005 -0.845272 8 O -0.806935 -0.725408 9 O -0.787876 -0.763304 10 O -0.716390 -0.688448 11 O -0.653323 -0.584983 12 O -0.620922 -0.557302 13 O -0.609328 -0.553372 14 O -0.586252 -0.580634 15 O -0.563392 -0.506689 16 O -0.544226 -0.499023 17 O -0.535610 -0.487271 18 O -0.528064 -0.495978 19 O -0.518426 -0.443265 20 O -0.494417 -0.437643 21 O -0.475225 -0.434423 22 O -0.468355 -0.425722 23 O -0.454671 -0.354938 24 O -0.449173 -0.417595 25 O -0.406902 -0.288828 26 O -0.399296 -0.284442 27 O -0.365659 -0.389260 28 O -0.358153 -0.384323 29 O -0.326920 -0.276506 30 V -0.004169 -0.254677 31 V -0.001281 -0.276135 32 V 0.010789 -0.144382 33 V 0.030062 -0.154889 34 V 0.044740 -0.118390 35 V 0.083885 -0.235318 36 V 0.111885 -0.148591 37 V 0.123872 -0.198466 38 V 0.133841 -0.196900 39 V 0.157430 -0.230033 40 V 0.164684 -0.216560 41 V 0.169253 -0.171522 42 V 0.174043 -0.205567 43 V 0.176361 -0.223966 44 V 0.182998 -0.226141 45 V 0.190645 -0.240639 46 V 0.195708 -0.245606 47 V 0.199525 -0.257176 48 V 0.204692 -0.250302 49 V 0.207681 -0.124592 50 V 0.209731 -0.209444 51 V 0.213650 -0.151688 52 V 0.215521 -0.228904 53 V 0.218246 -0.228649 54 V 0.221872 -0.191961 55 V 0.229597 -0.122932 56 V 0.233617 -0.106224 57 V 0.265487 -0.030358 Total kinetic energy from orbitals=-3.436844570144D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RPM6|ZDO|C8H8O2S1|ALS15|08-Feb-201 8|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-3.41791717,-0.7268322125 ,-0.2980634544|C,-2.0310807142,-0.7664189811,-0.147840951|C,-1.3084292 436,0.4173999419,0.0796053577|C,-1.9962093735,1.6453757256,0.133659086 5|C,-3.3881722888,1.6769409304,-0.0210763964|C,-4.0993471859,0.4936702 275,-0.2285347329|H,0.6051156402,-0.5781122139,-0.0679437053|H,-3.9718 415697,-1.6491031143,-0.4686013403|H,-1.5093545352,-1.7202088049,-0.19 92243954|C,0.157840978,0.3642193835,0.2992642652|C,-1.2145700438,2.916 4245929,0.3075577706|H,-3.9181666068,2.6280247292,0.0184315421|H,-5.18 1564601,0.5208161399,-0.3415696228|H,-0.827965222,3.0400183908,1.33752 13545|O,-0.1244693594,2.9224213186,-0.6223007507|O,2.0421076734,2.1451 09499,0.5239213106|S,1.0710087342,1.7497166759,-0.4992016869|H,-1.7844 088126,3.8244389639,0.0246181055|H,0.3782405006,0.3765083576,1.3901427 335||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=4.609e-009| RMSF=1.556e-005|Dipole=-1.3042121,-0.9214884,-0.3607911|PG=C01 [X(C8H8 O2S1)]||@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 11:30:36 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.41791717,-0.7268322125,-0.2980634544 C,0,-2.0310807142,-0.7664189811,-0.147840951 C,0,-1.3084292436,0.4173999419,0.0796053577 C,0,-1.9962093735,1.6453757256,0.1336590865 C,0,-3.3881722888,1.6769409304,-0.0210763964 C,0,-4.0993471859,0.4936702275,-0.2285347329 H,0,0.6051156402,-0.5781122139,-0.0679437053 H,0,-3.9718415697,-1.6491031143,-0.4686013403 H,0,-1.5093545352,-1.7202088049,-0.1992243954 C,0,0.157840978,0.3642193835,0.2992642652 C,0,-1.2145700438,2.9164245929,0.3075577706 H,0,-3.9181666068,2.6280247292,0.0184315421 H,0,-5.181564601,0.5208161399,-0.3415696228 H,0,-0.827965222,3.0400183908,1.3375213545 O,0,-0.1244693594,2.9224213186,-0.6223007507 O,0,2.0421076734,2.145109499,0.5239213106 S,0,1.0710087342,1.7497166759,-0.4992016869 H,0,-1.7844088126,3.8244389639,0.0246181055 H,0,0.3782405006,0.3765083576,1.3901427335 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3996 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4055 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4085 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4009 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.396 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1058 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.8415 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.113 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1071 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4328 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1087 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.6792 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2151 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8813 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9036 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.298 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7464 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9538 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3057 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1279 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5424 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0395 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2106 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7116 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2312 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9351 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8336 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9005 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0456 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.053 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.4034 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 113.5115 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 109.9035 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 107.2526 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 104.7606 calculate D2E/DX2 analytically ! ! A24 A(17,10,19) 108.5711 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 112.573 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 108.9215 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 113.3265 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 109.7321 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 108.9945 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 102.8255 calculate D2E/DX2 analytically ! ! A31 A(11,15,17) 119.4167 calculate D2E/DX2 analytically ! ! A32 A(10,17,15) 101.7824 calculate D2E/DX2 analytically ! ! A33 A(10,17,16) 103.2357 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 109.5508 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2526 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.7512 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.6623 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1637 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6176 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7216 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4674 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.1933 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.9708 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.258 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.5317 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.2396 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8274 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -176.939 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -177.3938 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.8398 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 19.2716 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 141.2221 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -96.9819 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -162.5218 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -40.5713 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 81.2246 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0334 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8403 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.7658 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.1079 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -73.8027 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 48.1368 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 161.9258 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 108.4463 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -129.6142 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -15.8252 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.7593 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.58 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.1145 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.5462 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,15) 23.8521 calculate D2E/DX2 analytically ! ! D38 D(3,10,17,16) 137.445 calculate D2E/DX2 analytically ! ! D39 D(7,10,17,15) 148.6247 calculate D2E/DX2 analytically ! ! D40 D(7,10,17,16) -97.7823 calculate D2E/DX2 analytically ! ! D41 D(19,10,17,15) -98.6832 calculate D2E/DX2 analytically ! ! D42 D(19,10,17,16) 14.9097 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,17) -63.2213 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,17) 60.4245 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,17) 176.2918 calculate D2E/DX2 analytically ! ! D46 D(11,15,17,10) 26.6526 calculate D2E/DX2 analytically ! ! D47 D(11,15,17,16) -82.1476 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 -3.417917 -0.726832 -0.298063 2 6 0 -2.031081 -0.766419 -0.147841 3 6 0 -1.308429 0.417400 0.079605 4 6 0 -1.996209 1.645376 0.133659 5 6 0 -3.388172 1.676941 -0.021076 6 6 0 -4.099347 0.493670 -0.228535 7 1 0 0.605116 -0.578112 -0.067944 8 1 0 -3.971842 -1.649103 -0.468601 9 1 0 -1.509355 -1.720209 -0.199224 10 6 0 0.157841 0.364219 0.299264 11 6 0 -1.214570 2.916425 0.307558 12 1 0 -3.918167 2.628025 0.018432 13 1 0 -5.181565 0.520816 -0.341570 14 1 0 -0.827965 3.040018 1.337521 15 8 0 -0.124469 2.922421 -0.622301 16 8 0 2.042108 2.145109 0.523921 17 16 0 1.071009 1.749717 -0.499202 18 1 0 -1.784409 3.824439 0.024618 19 1 0 0.378241 0.376508 1.390143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395510 0.000000 3 C 2.429370 1.405484 0.000000 4 C 2.799108 2.428418 1.408506 0.000000 5 C 2.419862 2.797816 2.433498 1.400893 0.000000 6 C 1.399574 2.423234 2.808913 2.425036 1.396044 7 H 4.032352 2.644121 2.162052 3.428036 4.586263 8 H 1.089265 2.156055 3.415367 3.888371 3.406394 9 H 2.153875 1.088372 2.165061 3.416870 3.886170 10 C 3.785927 2.503922 1.483586 2.511716 3.794742 11 C 4.300562 3.799660 2.511154 1.502254 2.523661 12 H 3.406682 3.887285 3.420721 2.161665 1.089502 13 H 2.160780 3.408820 3.897340 3.411300 2.157683 14 H 4.855116 4.259431 2.948105 2.181538 3.202878 15 O 4.926356 4.179452 2.858245 2.388667 3.544637 16 O 6.223791 5.051646 3.795852 4.087792 5.477604 17 S 5.130712 4.009657 2.787797 3.133565 4.485331 18 H 4.846292 4.600714 3.440566 2.192046 2.680652 19 H 4.298629 3.078393 2.136360 2.970991 4.227118 6 7 8 9 10 6 C 0.000000 7 H 4.827678 0.000000 8 H 2.159946 4.717636 0.000000 9 H 3.407372 2.406783 2.478197 0.000000 10 C 4.291734 1.105841 4.658043 2.715303 0.000000 11 C 3.805138 3.957783 5.389714 4.673553 2.897815 12 H 2.156221 5.544985 4.305102 4.975629 4.670923 13 H 1.088443 5.896455 2.487592 4.304368 5.380004 14 H 4.431519 4.137623 5.927385 5.048331 3.034747 15 O 4.674777 3.618472 5.977017 4.863221 2.733748 16 O 6.403976 3.135472 7.179745 5.298727 2.602403 17 S 5.327616 2.412846 6.081386 4.334587 1.841474 18 H 4.064117 5.010075 5.915048 5.555977 3.977548 19 H 4.762629 1.757495 5.145993 3.238105 1.112988 11 12 13 14 15 11 C 0.000000 12 H 2.734265 0.000000 13 H 4.679461 2.483164 0.000000 14 H 1.107052 3.385126 5.302787 0.000000 15 O 1.432827 3.858672 5.605420 2.085579 0.000000 16 O 3.353758 6.001133 7.454451 3.114502 2.571399 17 S 2.689970 5.092273 6.374144 2.940159 1.679154 18 H 1.108721 2.446297 4.752755 1.803833 1.996882 19 H 3.187508 5.040836 5.825040 2.924378 3.283949 16 17 18 19 16 O 0.000000 17 S 1.464974 0.000000 18 H 4.208525 3.568231 0.000000 19 H 2.578128 2.436237 4.293010 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 -2.997960 -0.931281 -0.162387 2 6 0 -1.724938 -1.489880 -0.040605 3 6 0 -0.605335 -0.665199 0.163785 4 6 0 -0.779396 0.731226 0.223685 5 6 0 -2.060281 1.284328 0.097551 6 6 0 -3.168613 0.455808 -0.087096 7 1 0 0.789575 -2.307206 -0.016515 8 1 0 -3.861658 -1.577181 -0.315152 9 1 0 -1.601511 -2.569797 -0.096269 10 6 0 0.737663 -1.266377 0.353437 11 6 0 0.426494 1.614618 0.372727 12 1 0 -2.192643 2.364866 0.141532 13 1 0 -4.163333 0.888234 -0.177914 14 1 0 0.853468 1.582188 1.393611 15 8 0 1.418332 1.211467 -0.579491 16 8 0 3.157799 -0.325454 0.526956 17 16 0 2.087318 -0.324993 -0.473154 18 1 0 0.234022 2.670713 0.095453 19 1 0 0.970137 -1.339503 1.439417 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254410 0.6885773 0.5673132 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.665322700204 -1.759865724279 -0.306867742608 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 -3.259659680887 -2.815465501673 -0.076732586328 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.143917558882 -1.257043873410 0.309508849404 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 -1.472844059440 1.381816953852 0.422703507671 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 -3.893367535741 2.427028446185 0.184345593645 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 -5.987810095557 0.861352781262 -0.164588464793 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.492079883024 -4.359987918768 -0.031208668155 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.297475887894 -2.980440503230 -0.595551238402 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.026416376878 -4.856212920264 -0.181922329354 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.393980797861 -2.393105648885 0.667899987594 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.805957658626 3.051186599848 0.704351391927 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -4.143494829078 4.468948437687 0.267457071644 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 -7.867558750321 1.678519861133 -0.336207833697 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 1.612821362327 2.989901078442 2.633543581666 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 2.680259719345 2.289341158602 -1.095079651393 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 O16 Shell 16 SP 6 bf 43 - 46 5.967374433841 -0.615018970563 0.995802500758 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 S17 Shell 17 SPD 6 bf 47 - 55 3.944458753814 -0.614146918271 -0.894131292566 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 H18 Shell 18 S 6 bf 56 - 56 0.442237044798 5.046915360234 0.180380581039 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 1.833293312849 -2.531294404602 2.720103502334 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 341.1004668957 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: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_product_min_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) = -0.789677856685E-01 A.U. after 2 cycles NFock= 1 Conv=0.90D-09 -V/T= 0.9977 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=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.90D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16075 -1.11126 -1.07098 -1.00380 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.87001 -0.80693 -0.78788 -0.71639 Alpha occ. eigenvalues -- -0.65332 -0.62092 -0.60933 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54423 -0.53561 -0.52806 -0.51843 -0.49442 Alpha occ. eigenvalues -- -0.47523 -0.46836 -0.45467 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39930 -0.36566 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00417 -0.00128 0.01079 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08388 0.11188 0.12387 0.13384 0.15743 Alpha virt. eigenvalues -- 0.16468 0.16925 0.17404 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20469 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26549 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11126 -1.07098 -1.00380 -0.98288 1 1 C 1S 0.02881 0.30695 -0.21960 -0.15101 0.36049 2 1PX 0.01699 0.09890 -0.04657 0.06041 0.04435 3 1PY 0.00712 0.06948 -0.03945 -0.11448 -0.02422 4 1PZ 0.00255 0.01734 -0.00894 0.00025 0.00383 5 2 C 1S 0.05810 0.32380 -0.18365 0.18940 0.29222 6 1PX 0.02541 -0.00045 0.03881 0.16875 -0.10615 7 1PY 0.02356 0.12509 -0.04905 -0.00471 0.00591 8 1PZ 0.00426 0.00906 -0.00014 0.02323 -0.01416 9 3 C 1S 0.15800 0.36641 -0.05442 0.40560 -0.04521 10 1PX 0.04853 -0.09679 0.08983 0.10183 -0.07736 11 1PY 0.02178 0.06032 0.05207 -0.11160 -0.16551 12 1PZ 0.00246 -0.00855 0.00771 0.01290 -0.02784 13 4 C 1S 0.13611 0.38618 0.06613 -0.01063 -0.39826 14 1PX 0.04637 -0.06544 0.14804 0.11089 -0.00911 15 1PY -0.02674 -0.06334 0.06625 -0.16875 -0.10192 16 1PZ -0.00315 -0.01562 0.00185 0.01147 -0.01944 17 5 C 1S 0.04609 0.33290 -0.11002 -0.30108 -0.25345 18 1PX 0.02293 0.03503 0.06223 0.06714 -0.15207 19 1PY -0.01833 -0.11933 0.06338 0.03183 -0.03078 20 1PZ 0.00045 -0.00341 0.00729 0.01176 -0.02354 21 6 C 1S 0.02686 0.30637 -0.20266 -0.33286 0.12021 22 1PX 0.01672 0.11472 -0.04471 -0.04997 -0.05324 23 1PY -0.00481 -0.04466 0.04223 -0.01898 -0.15163 24 1PZ 0.00146 0.01059 -0.00321 -0.00642 -0.01721 25 7 H 1S 0.07888 0.03202 -0.02005 0.19529 0.00355 26 8 H 1S 0.00604 0.08675 -0.07205 -0.05851 0.15376 27 9 H 1S 0.01996 0.09407 -0.05956 0.10089 0.12474 28 10 C 1S 0.23192 0.08730 -0.01218 0.44143 -0.02778 29 1PX 0.04992 -0.09982 -0.01380 -0.11243 0.00168 30 1PY 0.07260 0.02398 0.02895 0.01408 -0.02587 31 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 32 11 C 1S 0.16106 0.18112 0.35705 -0.09941 -0.26647 33 1PX 0.04580 -0.04944 0.10909 -0.02864 0.18794 34 1PY -0.07156 -0.05000 -0.06428 -0.03240 0.00294 35 1PZ -0.03865 -0.02532 -0.10939 0.04079 -0.06854 36 12 H 1S 0.01369 0.09940 -0.02195 -0.12624 -0.12389 37 13 H 1S 0.00539 0.08615 -0.06564 -0.13328 0.04941 38 14 H 1S 0.07070 0.06274 0.13009 -0.02907 -0.11221 39 15 O 1S 0.32443 0.07910 0.59707 -0.20655 0.41900 40 1PX -0.00069 -0.07351 -0.13746 0.01272 0.07837 41 1PY -0.12129 0.02227 -0.00710 -0.02887 -0.08758 42 1PZ 0.09586 0.03307 0.14159 -0.03829 -0.01342 43 16 O 1S 0.47029 -0.24419 -0.33615 -0.18694 -0.13311 44 1PX -0.21766 0.08185 0.08827 0.02088 0.01676 45 1PY 0.00879 0.00104 0.02101 -0.02020 0.02143 46 1PZ -0.16645 0.07854 0.09281 0.04591 0.01483 47 17 S 1S 0.57419 -0.15245 -0.08836 0.02181 0.06610 48 1PX 0.05128 -0.11360 -0.18567 -0.14054 -0.07119 49 1PY 0.06724 0.00456 0.12776 -0.09947 0.12196 50 1PZ 0.23577 -0.07900 -0.09878 -0.00693 -0.05450 51 1D 0 -0.00367 -0.00590 -0.01741 -0.00587 -0.01520 52 1D+1 0.04776 -0.02847 -0.03678 -0.02839 -0.00843 53 1D-1 -0.00691 0.00252 0.00422 -0.00691 -0.00311 54 1D+2 0.02413 -0.01126 -0.02690 -0.00096 -0.02388 55 1D-2 -0.00739 0.00015 -0.01539 0.01637 -0.01550 56 18 H 1S 0.04341 0.06848 0.13037 -0.06315 -0.12686 57 19 H 1S 0.09761 0.02876 -0.01004 0.17635 -0.02081 6 7 8 9 10 O O O O O Eigenvalues -- -0.91674 -0.87001 -0.80693 -0.78788 -0.71639 1 1 C 1S 0.17640 0.28049 0.23756 -0.01770 -0.21940 2 1PX 0.10662 -0.14617 -0.04379 0.16229 0.08421 3 1PY -0.16704 0.07092 -0.06219 -0.24046 0.11834 4 1PZ 0.00232 -0.01268 -0.01121 0.00262 0.01726 5 2 C 1S 0.32376 -0.12601 -0.09562 0.30198 0.15643 6 1PX -0.07459 -0.14317 -0.21459 -0.09921 0.21976 7 1PY -0.00020 -0.05844 0.04710 -0.17913 0.00723 8 1PZ -0.00822 -0.02002 -0.03031 -0.02774 0.02229 9 3 C 1S 0.03794 -0.19602 -0.10110 -0.27452 0.12796 10 1PX -0.16198 0.19740 0.00127 -0.07478 -0.12842 11 1PY -0.00848 -0.07625 0.25831 -0.21593 -0.11418 12 1PZ -0.01759 0.03068 -0.00462 -0.03356 -0.04563 13 4 C 1S 0.05681 -0.17351 0.25411 -0.09591 -0.17860 14 1PX 0.13361 0.18465 0.06772 -0.15517 0.13894 15 1PY 0.02212 0.13588 -0.00431 0.31347 -0.07399 16 1PZ 0.01787 0.03741 0.02036 -0.00039 0.03977 17 5 C 1S -0.28702 -0.14608 -0.15200 0.30059 -0.08863 18 1PX 0.13720 -0.12520 0.20317 0.07318 -0.25777 19 1PY 0.02352 0.02716 -0.04599 0.17445 -0.01071 20 1PZ 0.01767 -0.01255 0.02573 0.01943 -0.02305 21 6 C 1S -0.28157 0.24815 -0.14394 -0.21359 0.20146 22 1PX -0.03767 -0.12612 -0.02555 0.12820 -0.07097 23 1PY -0.14869 -0.12469 -0.20588 0.14110 0.16122 24 1PZ -0.01414 -0.02347 -0.01594 0.02448 0.00481 25 7 H 1S -0.12406 0.16192 -0.12591 0.10698 -0.16386 26 8 H 1S 0.08699 0.16958 0.14884 0.00052 -0.18705 27 9 H 1S 0.14140 -0.02962 -0.08516 0.23680 0.07998 28 10 C 1S -0.28667 0.31371 -0.14193 0.07442 -0.24170 29 1PX -0.05834 0.08874 0.14996 0.15348 -0.05039 30 1PY -0.01344 -0.04469 0.14048 -0.10890 0.12968 31 1PZ 0.02107 0.02319 -0.06149 -0.02973 -0.11075 32 11 C 1S 0.31064 0.33301 -0.01352 0.07125 0.21297 33 1PX 0.00169 0.02238 -0.18109 -0.04613 0.06374 34 1PY 0.03847 0.07002 -0.11178 0.11502 0.06731 35 1PZ 0.00348 0.05454 0.10442 0.03120 0.19300 36 12 H 1S -0.12454 -0.03933 -0.11006 0.23383 -0.02786 37 13 H 1S -0.13968 0.15054 -0.09790 -0.13273 0.17185 38 14 H 1S 0.13601 0.17822 0.01073 0.03740 0.21802 39 15 O 1S -0.08166 -0.24098 -0.18904 -0.03724 -0.21663 40 1PX -0.12560 -0.14561 0.12039 0.04656 0.07204 41 1PY 0.17250 0.12110 -0.27936 -0.04149 -0.12833 42 1PZ 0.09068 0.11305 -0.06070 -0.01228 0.11139 43 16 O 1S 0.31409 -0.07833 -0.33248 -0.20457 -0.23220 44 1PX 0.00809 -0.01852 -0.07707 -0.05535 -0.09314 45 1PY 0.00212 -0.04315 0.02074 -0.01351 0.04743 46 1PZ -0.02555 0.02752 -0.05326 -0.03204 -0.10493 47 17 S 1S -0.20947 0.00604 0.35362 0.19700 0.25823 48 1PX 0.19607 -0.07569 -0.12613 -0.06255 0.00120 49 1PY -0.01410 -0.17737 0.06912 -0.03577 0.08575 50 1PZ 0.04178 0.06668 -0.04769 -0.01061 -0.03127 51 1D 0 0.01992 0.00824 -0.01535 -0.00483 -0.00505 52 1D+1 0.03287 -0.02205 -0.01752 -0.01248 0.00231 53 1D-1 0.01439 -0.00149 -0.00642 -0.00708 0.01452 54 1D+2 0.02439 0.01441 -0.01970 -0.01309 -0.00416 55 1D-2 -0.00109 0.02689 -0.01248 0.00624 -0.01045 56 18 H 1S 0.15133 0.17104 -0.06173 0.10108 0.10233 57 19 H 1S -0.11916 0.16348 -0.08565 0.03902 -0.18522 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62092 -0.60933 -0.58625 -0.56339 1 1 C 1S -0.04383 0.03939 -0.01453 0.16545 -0.07917 2 1PX 0.23807 0.04783 -0.18848 -0.20289 -0.16019 3 1PY 0.16296 0.14696 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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 1.50863 42 1PZ 0.00000 1.58933 43 16 O 1S 0.00000 0.00000 1.88507 44 1PX 0.00000 0.00000 0.00000 1.49430 45 1PY 0.00000 0.00000 0.00000 0.00000 1.70006 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1PZ 1.62417 47 17 S 1S 0.00000 1.83801 48 1PX 0.00000 0.00000 0.77479 49 1PY 0.00000 0.00000 0.00000 0.76267 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.04895 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1D 0 0.08567 52 1D+1 0.00000 0.07033 53 1D-1 0.00000 0.00000 0.03361 54 1D+2 0.00000 0.00000 0.00000 0.06083 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.10478 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 0.84542 57 19 H 1S 0.00000 0.79084 Gross orbital populations: 1 1 1 C 1S 1.10526 2 1PX 1.02441 3 1PY 1.00302 4 1PZ 0.97846 5 2 C 1S 1.10880 6 1PX 0.98439 7 1PY 1.07204 8 1PZ 1.04233 9 3 C 1S 1.07996 10 1PX 0.91869 11 1PY 0.94566 12 1PZ 0.95999 13 4 C 1S 1.10263 14 1PX 0.97785 15 1PY 0.98108 16 1PZ 1.03893 17 5 C 1S 1.10612 18 1PX 0.96975 19 1PY 1.06337 20 1PZ 0.98582 21 6 C 1S 1.10530 22 1PX 1.05164 23 1PY 0.99161 24 1PZ 1.01819 25 7 H 1S 0.81137 26 8 H 1S 0.85412 27 9 H 1S 0.84641 28 10 C 1S 1.13563 29 1PX 1.09587 30 1PY 1.17210 31 1PZ 1.20833 32 11 C 1S 1.09791 33 1PX 0.88603 34 1PY 1.04867 35 1PZ 0.98808 36 12 H 1S 0.85110 37 13 H 1S 0.84914 38 14 H 1S 0.86160 39 15 O 1S 1.86898 40 1PX 1.59189 41 1PY 1.50863 42 1PZ 1.58933 43 16 O 1S 1.88507 44 1PX 1.49430 45 1PY 1.70006 46 1PZ 1.62417 47 17 S 1S 1.83801 48 1PX 0.77479 49 1PY 0.76267 50 1PZ 1.04895 51 1D 0 0.08567 52 1D+1 0.07033 53 1D-1 0.03361 54 1D+2 0.06083 55 1D-2 0.10478 56 18 H 1S 0.84542 57 19 H 1S 0.79084 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111153 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207554 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904302 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100497 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125063 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166744 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811367 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854123 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846407 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611927 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020692 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851095 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849138 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861604 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558834 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703593 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779650 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845423 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.790836 Mulliken charges: 1 1 C -0.111153 2 C -0.207554 3 C 0.095698 4 C -0.100497 5 C -0.125063 6 C -0.166744 7 H 0.188633 8 H 0.145877 9 H 0.153593 10 C -0.611927 11 C -0.020692 12 H 0.148905 13 H 0.150862 14 H 0.138396 15 O -0.558834 16 O -0.703593 17 S 1.220350 18 H 0.154577 19 H 0.209164 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034724 2 C -0.053961 3 C 0.095698 4 C -0.100497 5 C 0.023842 6 C -0.015882 10 C -0.214129 11 C 0.272281 15 O -0.558834 16 O -0.703593 17 S 1.220350 APT charges: 1 1 C -0.104337 2 C -0.271611 3 C 0.210375 4 C -0.146104 5 C -0.105607 6 C -0.263779 7 H 0.214070 8 H 0.181978 9 H 0.180918 10 C -0.820953 11 C 0.101627 12 H 0.173432 13 H 0.194154 14 H 0.108373 15 O -0.760365 16 O -0.817162 17 S 1.587575 18 H 0.129591 19 H 0.207801 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077641 2 C -0.090693 3 C 0.210375 4 C -0.146104 5 C 0.067826 6 C -0.069625 10 C -0.399082 11 C 0.339592 15 O -0.760365 16 O -0.817162 17 S 1.587575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9716 Y= -0.9218 Z= -0.8323 Tot= 4.1612 N-N= 3.411004668957D+02 E-N=-6.104185741787D+02 KE=-3.436844570117D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160747 -0.937687 2 O -1.111255 -1.081552 3 O -1.070984 -0.934256 4 O -1.003804 -0.991738 5 O -0.982877 -0.937113 6 O -0.916736 -0.877250 7 O -0.870005 -0.845272 8 O -0.806935 -0.725408 9 O -0.787876 -0.763304 10 O -0.716390 -0.688448 11 O -0.653323 -0.584983 12 O -0.620922 -0.557302 13 O -0.609328 -0.553372 14 O -0.586252 -0.580634 15 O -0.563392 -0.506689 16 O -0.544226 -0.499023 17 O -0.535610 -0.487271 18 O -0.528064 -0.495978 19 O -0.518426 -0.443265 20 O -0.494417 -0.437643 21 O -0.475225 -0.434423 22 O -0.468355 -0.425722 23 O -0.454671 -0.354938 24 O -0.449173 -0.417595 25 O -0.406902 -0.288828 26 O -0.399296 -0.284442 27 O -0.365659 -0.389260 28 O -0.358153 -0.384323 29 O -0.326920 -0.276506 30 V -0.004169 -0.254677 31 V -0.001281 -0.276135 32 V 0.010789 -0.144382 33 V 0.030062 -0.154889 34 V 0.044740 -0.118390 35 V 0.083885 -0.235318 36 V 0.111885 -0.148591 37 V 0.123872 -0.198466 38 V 0.133841 -0.196900 39 V 0.157430 -0.230033 40 V 0.164684 -0.216560 41 V 0.169253 -0.171522 42 V 0.174043 -0.205567 43 V 0.176361 -0.223966 44 V 0.182998 -0.226141 45 V 0.190645 -0.240639 46 V 0.195708 -0.245606 47 V 0.199525 -0.257176 48 V 0.204692 -0.250302 49 V 0.207681 -0.124592 50 V 0.209731 -0.209444 51 V 0.213650 -0.151688 52 V 0.215521 -0.228904 53 V 0.218246 -0.228649 54 V 0.221872 -0.191961 55 V 0.229597 -0.122932 56 V 0.233617 -0.106224 57 V 0.265487 -0.030358 Total kinetic energy from orbitals=-3.436844570117D+01 Exact polarizability: 142.015 -3.486 102.855 8.205 -0.307 38.573 Approx polarizability: 106.390 -5.828 95.497 10.286 -0.283 30.851 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 --- -0.8552 -0.4533 -0.0581 1.0726 1.1358 1.6197 Low frequencies --- 46.1631 115.7226 147.1382 Diagonal vibrational polarizability: 36.7744777 35.3722496 54.1554593 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 -- 46.1631 115.7226 147.1382 Red. masses -- 5.4271 4.9237 3.6117 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5077 3.4694 5.3339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.11 -0.06 -0.05 0.21 0.00 0.04 0.03 2 6 -0.03 0.01 -0.05 -0.04 -0.02 0.16 -0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 -0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 0.02 -0.02 -0.06 -0.02 0.00 -0.14 0.04 -0.05 0.08 5 6 0.01 0.00 0.10 -0.02 -0.01 -0.20 0.09 0.01 -0.10 6 6 -0.02 0.02 0.19 -0.04 -0.03 -0.03 0.07 0.06 -0.17 7 1 -0.05 -0.01 -0.49 -0.02 0.05 -0.36 -0.03 -0.03 -0.27 8 1 -0.06 0.04 0.17 -0.08 -0.07 0.42 -0.03 0.07 0.05 9 1 -0.05 0.01 -0.12 -0.05 -0.03 0.31 -0.10 -0.03 0.28 10 6 -0.01 -0.09 -0.25 -0.01 -0.01 -0.18 0.01 -0.09 -0.09 11 6 0.02 -0.01 -0.14 -0.06 0.03 0.01 0.07 -0.10 0.16 12 1 0.03 0.00 0.16 -0.02 0.00 -0.36 0.15 0.02 -0.19 13 1 -0.02 0.04 0.32 -0.04 -0.04 -0.06 0.11 0.11 -0.36 14 1 0.05 0.05 -0.15 -0.23 0.03 0.08 0.17 -0.32 0.11 15 8 0.01 -0.05 -0.15 0.13 0.12 0.19 -0.08 -0.01 -0.04 16 8 -0.14 0.12 0.29 0.03 -0.20 0.00 -0.09 0.17 0.02 17 16 0.09 0.01 0.04 0.04 0.08 -0.01 -0.02 0.02 -0.05 18 1 0.01 -0.02 -0.20 -0.06 0.03 0.00 0.09 -0.04 0.39 19 1 -0.06 -0.34 -0.25 0.00 -0.20 -0.19 0.10 -0.26 -0.12 4 5 6 A A A Frequencies -- 236.6808 270.8335 296.5170 Red. masses -- 3.8989 4.8854 5.1599 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4594 3.1980 19.9525 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.12 0.09 -0.06 0.08 0.01 0.02 -0.05 2 6 0.07 0.00 0.13 0.12 -0.03 -0.10 -0.02 -0.04 0.01 3 6 0.04 0.05 0.15 0.05 0.03 -0.05 0.02 -0.09 0.02 4 6 0.02 0.04 0.14 0.08 0.03 -0.06 0.11 -0.08 -0.03 5 6 -0.01 -0.01 0.13 0.08 0.00 -0.10 0.11 -0.05 0.05 6 6 0.05 -0.04 -0.11 0.09 -0.06 0.09 0.08 0.02 0.03 7 1 -0.05 0.04 -0.27 0.07 -0.04 0.41 -0.04 -0.14 -0.10 8 1 0.13 -0.05 -0.31 0.08 -0.07 0.20 -0.01 0.07 -0.13 9 1 0.10 0.00 0.24 0.17 -0.02 -0.20 -0.07 -0.05 0.03 10 6 0.02 -0.02 -0.08 0.01 0.06 0.10 -0.03 -0.17 0.01 11 6 -0.02 0.13 -0.09 0.09 0.00 0.07 -0.03 0.12 -0.13 12 1 -0.07 -0.03 0.23 0.05 0.00 -0.21 0.15 -0.04 0.10 13 1 0.05 -0.06 -0.29 0.06 -0.09 0.22 0.10 0.07 0.06 14 1 0.05 0.37 -0.12 0.13 -0.21 0.06 -0.17 0.49 -0.05 15 8 -0.04 0.02 -0.07 0.03 0.10 -0.04 0.21 0.13 0.16 16 8 -0.11 -0.21 0.07 -0.29 -0.10 0.12 -0.07 0.19 -0.08 17 16 -0.02 0.05 -0.03 -0.12 0.01 -0.08 -0.15 -0.06 0.01 18 1 -0.11 0.06 -0.31 0.12 0.06 0.29 -0.19 0.02 -0.46 19 1 0.14 -0.24 -0.12 0.04 0.37 0.13 -0.03 -0.29 0.00 7 8 9 A A A Frequencies -- 341.1378 351.3831 431.1269 Red. masses -- 3.8802 4.5244 3.4618 Frc consts -- 0.2661 0.3291 0.3791 IR Inten -- 7.6055 13.0996 39.3768 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.07 -0.01 -0.07 -0.08 -0.01 0.06 0.07 2 6 0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 3 6 0.06 0.18 0.01 -0.04 0.11 -0.04 0.04 -0.05 0.07 4 6 -0.03 0.16 0.05 -0.06 0.11 -0.06 -0.05 -0.07 0.14 5 6 -0.07 0.05 -0.10 -0.14 0.00 0.15 -0.01 0.01 -0.05 6 6 0.00 -0.07 0.01 -0.07 -0.07 -0.07 -0.04 0.07 -0.03 7 1 -0.23 0.00 -0.38 -0.11 0.05 0.15 0.09 -0.06 0.27 8 1 0.15 -0.15 0.19 0.04 -0.11 -0.19 -0.02 0.05 0.17 9 1 0.29 0.10 -0.20 0.05 0.01 0.42 -0.03 0.04 -0.30 10 6 -0.03 -0.08 -0.09 -0.03 0.12 -0.05 0.10 0.02 0.00 11 6 0.01 0.11 0.07 0.08 -0.06 0.02 -0.13 0.03 -0.01 12 1 -0.16 0.05 -0.26 -0.26 -0.03 0.40 0.08 0.03 -0.21 13 1 -0.04 -0.17 0.02 -0.08 -0.12 -0.16 -0.02 0.07 -0.12 14 1 0.01 0.12 0.07 -0.01 -0.23 0.06 -0.18 0.41 0.01 15 8 -0.08 -0.11 0.07 0.19 0.00 0.09 -0.03 -0.10 0.15 16 8 0.02 0.07 -0.05 -0.08 0.11 0.05 -0.08 0.03 0.06 17 16 -0.05 -0.11 0.03 0.06 -0.11 -0.11 0.09 -0.03 -0.13 18 1 0.13 0.10 -0.01 0.23 -0.01 0.12 -0.20 -0.08 -0.41 19 1 -0.06 -0.42 -0.12 -0.03 0.30 -0.03 0.23 0.31 0.00 10 11 12 A A A Frequencies -- 445.6740 468.6248 558.3029 Red. masses -- 3.0391 3.5953 4.0360 Frc consts -- 0.3557 0.4652 0.7412 IR Inten -- 9.9763 0.2463 5.8558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 2 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 3 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 4 6 -0.02 0.02 0.06 0.05 0.03 0.22 0.08 0.04 0.07 5 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 6 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 7 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 -0.07 0.09 0.07 8 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 9 1 0.01 0.04 -0.21 0.03 0.02 -0.43 -0.04 -0.15 0.26 10 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 11 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 12 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 13 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 14 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 15 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 16 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 17 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 18 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 19 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.05 13 14 15 A A A Frequencies -- 578.4946 643.4229 692.1993 Red. masses -- 5.4951 7.7085 4.5215 Frc consts -- 1.0835 1.8802 1.2764 IR Inten -- 5.6347 72.2042 23.6550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.02 -0.08 0.05 0.03 -0.03 0.09 0.08 -0.03 2 6 -0.08 0.25 0.06 0.00 -0.06 0.05 0.06 0.02 0.08 3 6 0.14 0.02 -0.13 0.00 -0.02 -0.10 0.08 -0.01 -0.21 4 6 0.18 0.03 -0.01 -0.05 -0.04 0.16 -0.06 -0.06 0.28 5 6 0.05 -0.28 -0.05 0.00 0.03 -0.05 -0.05 -0.04 -0.06 6 6 -0.17 -0.06 0.01 0.00 0.03 0.05 -0.14 0.04 0.05 7 1 0.11 -0.16 0.24 -0.03 -0.09 0.17 0.25 0.04 0.05 8 1 -0.11 -0.15 -0.10 0.04 0.07 -0.17 0.16 -0.01 -0.18 9 1 -0.11 0.22 0.33 -0.05 -0.07 0.15 -0.03 0.00 0.30 10 6 0.09 -0.11 0.04 0.02 0.01 -0.08 0.08 0.10 -0.11 11 6 0.09 0.19 0.11 -0.13 0.11 0.06 0.06 -0.14 -0.04 12 1 0.01 -0.27 0.00 0.06 0.05 -0.32 0.07 0.00 -0.50 13 1 -0.09 0.15 0.20 -0.01 -0.01 0.08 -0.16 -0.02 0.03 14 1 0.15 0.26 0.07 0.00 0.09 0.00 0.21 0.08 -0.10 15 8 -0.09 -0.02 0.01 -0.13 0.44 -0.12 0.12 -0.06 -0.03 16 8 -0.01 -0.01 0.01 0.07 -0.02 0.05 -0.01 0.00 -0.03 17 16 0.02 0.00 -0.02 0.09 -0.25 0.01 -0.10 0.03 0.07 18 1 0.09 0.17 0.03 -0.46 0.12 0.31 -0.07 -0.20 -0.21 19 1 0.04 0.10 0.06 -0.12 0.20 -0.01 -0.14 0.22 -0.03 16 17 18 A A A Frequencies -- 742.8422 798.4241 831.0086 Red. masses -- 4.7997 1.2224 5.2336 Frc consts -- 1.5605 0.4591 2.1294 IR Inten -- 26.7340 49.9863 8.1593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 2 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 3 6 0.01 -0.03 0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 4 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 5 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 6 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 7 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 8 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 9 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 10 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 11 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 12 1 0.14 -0.11 0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 13 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 14 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 15 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 16 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 17 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 18 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 19 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 19 20 21 A A A Frequencies -- 862.7827 881.3180 902.3600 Red. masses -- 1.7937 2.9515 1.4699 Frc consts -- 0.7867 1.3507 0.7052 IR Inten -- 82.8347 5.0186 11.7103 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 0.03 0.02 -0.06 2 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 -0.02 0.00 0.07 4 6 0.02 -0.03 -0.01 -0.06 0.07 0.00 0.02 0.00 -0.02 5 6 0.02 -0.07 0.03 -0.08 0.16 0.04 0.02 -0.05 0.10 6 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 -0.01 0.00 0.04 7 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 -0.11 -0.07 0.13 8 1 0.05 0.03 -0.15 -0.18 0.09 0.04 -0.01 -0.03 0.41 9 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 -0.06 -0.03 0.54 10 6 -0.05 0.09 0.17 0.22 -0.02 0.06 -0.04 -0.01 -0.06 11 6 -0.01 -0.02 0.02 0.08 0.15 0.02 -0.03 0.02 -0.04 12 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 0.11 -0.01 -0.53 13 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 0.04 0.05 -0.24 14 1 -0.03 0.07 0.03 0.10 0.00 0.01 -0.09 -0.18 0.00 15 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 -0.01 -0.01 0.01 16 8 -0.04 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 17 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.01 18 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 0.09 0.07 0.13 19 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 0.08 0.19 -0.05 22 23 24 A A A Frequencies -- 949.1371 971.5925 984.8677 Red. masses -- 1.5612 1.7183 1.7033 Frc consts -- 0.8287 0.9557 0.9734 IR Inten -- 8.7963 6.7354 0.6980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.05 0.01 -0.01 -0.09 0.02 0.02 -0.14 2 6 0.00 0.02 -0.10 -0.02 0.00 0.08 -0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 0.01 -0.01 -0.04 0.01 -0.01 -0.11 -0.01 0.00 0.05 5 6 -0.02 0.04 -0.08 -0.05 0.04 0.09 0.02 0.00 -0.10 6 6 -0.01 0.00 0.09 -0.01 0.01 0.00 -0.01 -0.01 0.15 7 1 -0.08 -0.05 0.08 0.00 -0.01 0.02 0.04 0.01 -0.02 8 1 0.03 0.00 -0.24 -0.05 -0.05 0.43 -0.07 -0.03 0.55 9 1 -0.03 -0.02 0.47 0.07 0.03 -0.35 0.02 0.02 -0.28 10 6 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 11 6 0.05 -0.06 0.07 0.08 -0.08 0.10 -0.03 0.02 -0.03 12 1 -0.08 0.01 0.37 0.01 0.06 -0.40 -0.04 -0.03 0.40 13 1 0.03 -0.02 -0.46 -0.04 -0.07 -0.03 0.08 0.06 -0.57 14 1 0.13 0.33 0.02 0.13 0.46 0.05 -0.03 -0.14 -0.02 15 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 0.01 -0.01 0.01 16 8 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 17 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.20 -0.16 -0.24 -0.24 -0.21 -0.33 0.07 0.06 0.10 19 1 0.17 0.11 -0.05 0.01 0.00 0.00 -0.07 -0.03 0.02 25 26 27 A A A Frequencies -- 1048.1693 1067.9657 1084.6061 Red. masses -- 1.8463 6.4804 2.4201 Frc consts -- 1.1951 4.3548 1.6774 IR Inten -- 79.0221 151.2282 78.6960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.01 -0.03 0.11 0.01 -0.02 0.03 0.00 2 6 0.08 0.04 -0.01 0.11 0.03 0.02 0.03 -0.05 0.01 3 6 -0.05 -0.08 0.06 -0.08 -0.10 -0.02 -0.02 0.00 -0.06 4 6 -0.04 0.06 -0.01 -0.07 0.11 0.02 -0.02 0.06 0.04 5 6 0.06 0.02 0.00 0.12 -0.01 0.01 0.04 -0.01 -0.01 6 6 -0.02 -0.07 -0.01 -0.03 -0.11 -0.01 -0.03 -0.03 -0.01 7 1 0.60 0.03 -0.04 0.20 0.03 -0.10 -0.52 -0.04 0.06 8 1 0.13 -0.15 0.00 0.19 -0.19 0.00 0.00 0.00 -0.01 9 1 -0.09 0.02 0.08 -0.21 0.00 -0.05 -0.11 -0.05 -0.07 10 6 -0.01 -0.02 -0.03 -0.04 -0.01 0.03 0.03 0.01 0.03 11 6 0.06 -0.04 -0.02 0.03 -0.06 -0.01 0.16 -0.10 -0.14 12 1 -0.15 -0.01 0.02 -0.24 -0.06 0.00 -0.08 -0.03 0.01 13 1 0.03 0.05 0.00 0.11 0.20 0.03 0.03 0.11 0.02 14 1 -0.09 0.09 0.04 -0.29 0.03 0.12 -0.21 -0.01 0.04 15 8 -0.04 0.03 0.02 -0.04 0.04 0.01 -0.13 0.08 0.09 16 8 -0.08 0.00 -0.07 0.33 0.00 0.29 -0.05 0.00 -0.05 17 16 0.05 -0.01 0.03 -0.15 0.00 -0.15 0.03 0.00 0.03 18 1 0.10 -0.04 -0.15 0.36 -0.05 -0.34 0.33 -0.05 -0.23 19 1 -0.65 0.06 0.12 -0.09 -0.11 0.03 0.59 -0.06 -0.11 28 29 30 A A A Frequencies -- 1103.9576 1131.3569 1150.5142 Red. masses -- 2.4973 1.3006 1.4232 Frc consts -- 1.7932 0.9808 1.1099 IR Inten -- 7.0539 20.5701 8.4072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.01 0.01 0.03 0.00 0.08 0.06 0.01 2 6 0.08 0.03 0.03 0.01 0.01 0.00 -0.06 0.04 -0.01 3 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 0.02 0.03 0.01 4 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 0.03 0.01 0.01 5 6 0.08 0.00 0.02 0.01 0.00 0.00 -0.05 -0.08 -0.01 6 6 0.02 -0.12 -0.01 0.01 -0.02 0.00 0.09 -0.03 0.01 7 1 -0.34 0.01 -0.03 0.00 0.01 -0.01 0.03 -0.01 0.03 8 1 0.15 -0.12 0.00 0.03 -0.01 0.00 -0.27 0.51 0.00 9 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 -0.40 0.00 -0.04 10 6 -0.04 0.03 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 11 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 0.01 -0.02 0.00 12 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 -0.46 -0.13 -0.06 13 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 -0.08 -0.41 -0.03 14 1 0.09 0.10 0.01 0.68 -0.01 -0.34 -0.15 -0.03 0.07 15 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 -0.01 0.01 0.00 16 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 17 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 -0.21 -0.02 0.04 -0.48 0.01 0.34 0.07 -0.02 -0.08 19 1 0.50 0.01 -0.11 -0.04 -0.03 0.01 -0.12 -0.02 0.03 31 32 33 A A A Frequencies -- 1156.8620 1199.9678 1236.7744 Red. masses -- 1.4207 1.1320 1.2291 Frc consts -- 1.1203 0.9604 1.1077 IR Inten -- 9.0789 54.9136 25.8461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.01 -0.01 0.00 -0.03 0.05 0.00 2 6 0.03 -0.09 0.00 0.01 -0.01 -0.01 0.04 0.01 0.01 3 6 -0.02 0.07 0.01 0.02 0.00 0.02 -0.06 -0.02 -0.02 4 6 0.00 0.09 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 5 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.07 0.00 0.01 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.01 7 1 0.14 -0.05 0.10 -0.34 -0.19 0.56 0.26 -0.07 0.26 8 1 -0.29 0.37 -0.01 0.04 -0.08 0.00 -0.20 0.28 -0.01 9 1 0.40 -0.04 0.05 -0.20 -0.03 0.00 0.37 0.05 0.04 10 6 0.05 -0.03 0.00 0.06 0.06 -0.04 -0.03 0.02 -0.01 11 6 -0.04 -0.05 0.01 0.00 0.01 0.01 -0.03 -0.01 0.01 12 1 -0.32 -0.10 -0.05 0.05 0.01 0.01 0.30 0.02 0.04 13 1 0.23 0.59 0.07 0.03 0.08 0.01 -0.22 -0.50 -0.06 14 1 0.03 0.00 -0.02 0.00 -0.02 0.01 0.06 0.00 -0.03 15 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 18 1 -0.15 -0.07 -0.03 -0.01 -0.01 -0.03 -0.03 -0.01 -0.02 19 1 -0.02 -0.08 0.01 -0.37 -0.57 0.02 0.26 -0.33 -0.09 34 35 36 A A A Frequencies -- 1245.9405 1265.1626 1268.6162 Red. masses -- 1.2914 1.2149 1.1298 Frc consts -- 1.1812 1.1457 1.0713 IR Inten -- 29.8711 18.1369 26.2491 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.04 0.02 0.00 0.02 -0.01 0.00 2 6 -0.08 -0.01 -0.01 0.02 -0.02 0.00 -0.01 0.02 0.00 3 6 -0.06 0.05 -0.02 -0.01 -0.02 0.00 0.01 -0.01 0.00 4 6 0.08 0.02 0.02 0.03 0.01 0.02 -0.01 -0.02 -0.01 5 6 -0.01 -0.01 0.00 0.04 0.03 0.00 -0.03 -0.01 0.00 6 6 0.01 0.05 0.00 -0.04 0.00 -0.01 0.02 0.00 0.00 7 1 0.45 -0.04 0.21 -0.28 0.01 -0.09 0.14 -0.01 0.10 8 1 0.34 -0.42 0.01 -0.05 0.03 0.00 0.02 -0.01 0.00 9 1 -0.07 -0.01 -0.01 0.18 0.00 0.03 0.01 0.02 0.00 10 6 -0.02 0.00 0.00 0.05 -0.01 0.01 -0.04 0.02 -0.01 11 6 0.01 -0.01 -0.02 0.05 -0.01 -0.04 -0.04 -0.06 -0.03 12 1 -0.28 -0.04 -0.04 -0.13 0.01 0.00 -0.04 -0.02 0.00 13 1 -0.01 0.00 0.00 -0.12 -0.20 -0.02 0.07 0.12 0.02 14 1 -0.27 -0.11 0.10 -0.50 0.27 0.21 0.06 0.67 -0.03 15 8 0.00 -0.01 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 18 1 -0.27 -0.05 0.05 -0.39 0.03 0.47 0.45 0.17 0.48 19 1 0.31 -0.26 -0.09 -0.18 0.11 0.06 0.10 -0.13 -0.04 37 38 39 A A A Frequencies -- 1272.8909 1294.1306 1354.1190 Red. masses -- 1.8483 1.5710 4.1439 Frc consts -- 1.7644 1.5502 4.4769 IR Inten -- 24.4577 39.6536 5.3333 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 -0.02 2 6 0.00 0.06 0.00 -0.05 -0.03 -0.01 0.14 -0.09 0.01 3 6 0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 0.04 4 6 -0.05 -0.16 -0.01 0.09 0.03 0.00 0.20 0.03 0.02 5 6 -0.02 0.04 0.00 0.06 0.01 0.01 0.08 0.15 0.02 6 6 0.02 0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.01 7 1 -0.07 0.00 0.10 -0.30 -0.01 -0.08 0.16 0.05 0.03 8 1 -0.01 0.04 0.00 0.21 -0.28 0.01 -0.34 0.17 -0.03 9 1 0.65 0.12 0.09 0.34 0.01 0.04 -0.44 -0.15 -0.07 10 6 -0.09 0.06 -0.01 0.10 -0.02 0.01 -0.20 0.07 -0.02 11 6 0.09 0.09 0.00 -0.12 -0.05 0.02 -0.09 -0.06 -0.02 12 1 -0.63 -0.05 -0.08 -0.39 -0.04 -0.05 -0.47 0.08 -0.05 13 1 0.05 0.08 0.01 -0.17 -0.33 -0.04 -0.23 -0.09 -0.03 14 1 0.00 -0.15 0.02 0.27 0.01 -0.13 -0.01 -0.09 -0.03 15 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 0.01 0.01 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.04 0.03 -0.08 0.40 0.02 -0.16 0.07 -0.03 -0.07 19 1 0.05 -0.14 -0.04 -0.19 0.09 0.07 0.05 -0.03 -0.05 40 41 42 A A A Frequencies -- 1490.2003 1532.2902 1638.7846 Red. masses -- 4.9357 5.0438 10.4065 Frc consts -- 6.4578 6.9774 16.4664 IR Inten -- 14.7611 38.8541 4.0401 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.13 0.02 0.01 0.19 0.01 -0.06 0.33 0.01 2 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 -0.13 -0.19 -0.03 3 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 0.13 0.47 0.05 4 6 0.26 -0.04 0.03 0.16 0.23 0.03 0.04 -0.38 -0.02 5 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 0.15 0.21 0.03 6 6 -0.19 -0.17 -0.03 0.06 -0.18 -0.01 -0.16 -0.45 -0.05 7 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 0.23 0.01 0.04 8 1 -0.23 0.47 0.00 0.20 -0.13 0.02 0.11 -0.02 0.01 9 1 -0.04 0.15 0.00 0.49 0.01 0.06 0.02 -0.08 0.00 10 6 0.08 0.00 0.01 -0.09 0.06 -0.01 -0.01 -0.03 -0.01 11 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.05 0.16 0.01 0.46 0.10 0.06 -0.10 0.09 0.00 13 1 0.13 0.52 0.05 0.16 0.15 0.03 0.06 0.12 0.02 14 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 0.04 0.00 -0.02 15 8 -0.01 0.00 0.00 -0.01 0.00 0.01 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 0.17 0.03 0.02 19 1 0.01 -0.04 0.00 -0.08 0.01 0.02 0.03 0.04 -0.01 43 44 45 A A A Frequencies -- 1649.9145 2652.9422 2655.3523 Red. masses -- 10.9550 1.0842 1.0856 Frc consts -- 17.5706 4.4960 4.5100 IR Inten -- 16.7877 68.1226 87.3749 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.36 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 -0.02 -0.04 0.51 0.15 -0.02 0.22 0.07 8 1 -0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 0.01 -0.01 -0.01 -0.04 -0.07 0.00 -0.02 -0.03 11 6 0.03 0.00 0.01 0.01 -0.02 0.03 -0.03 0.04 -0.06 12 1 -0.13 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.07 -0.02 -0.12 -0.01 -0.30 0.28 0.01 0.68 15 8 0.01 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 -0.02 0.01 -0.04 0.22 -0.04 0.09 -0.52 0.10 19 1 -0.04 0.02 0.03 0.16 -0.08 0.72 0.07 -0.03 0.31 46 47 48 A A A Frequencies -- 2720.0365 2734.3092 2747.4071 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5591 4.6266 4.7568 IR Inten -- 60.5457 89.6311 13.9929 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 0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 1 0.00 0.06 0.02 -0.04 0.75 0.27 0.00 0.05 0.02 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 9 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 10 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 11 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 14 1 0.22 -0.03 0.54 -0.02 0.00 -0.04 0.01 0.00 0.02 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 0.76 -0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 19 1 -0.01 0.00 -0.04 -0.12 0.02 -0.57 -0.01 0.00 -0.03 49 50 51 A A A Frequencies -- 2752.0802 2757.7665 2766.7357 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.7628 213.3305 135.8509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 2 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 7 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 8 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 9 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.69 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 13 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.23 0.05 14 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 19 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 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 -- 744.087862620.971043181.20766 X 0.99998 0.00026 0.00617 Y -0.00032 0.99996 0.00941 Z -0.00617 -0.00941 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42544 0.68858 0.56731 Zero-point vibrational energy 356048.2 (Joules/Mol) 85.09756 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.42 166.50 211.70 340.53 389.67 (Kelvin) 426.62 490.82 505.56 620.29 641.22 674.25 803.27 832.32 925.74 995.92 1068.78 1148.75 1195.63 1241.35 1268.02 1298.29 1365.59 1397.90 1417.00 1508.08 1536.56 1560.50 1588.35 1627.77 1655.33 1664.46 1726.48 1779.44 1792.63 1820.28 1825.25 1831.40 1861.96 1948.27 2144.06 2204.62 2357.84 2373.86 3816.99 3820.45 3913.52 3934.06 3952.90 3959.62 3967.81 3980.71 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100423 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021456 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.807 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.335 Vibration 1 0.595 1.979 4.975 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.643561D-46 -46.191410 -106.359652 Total V=0 0.153270D+17 16.185458 37.268394 Vib (Bot) 0.843122D-60 -60.074110 -138.325750 Vib (Bot) 1 0.447971D+01 0.651250 1.499558 Vib (Bot) 2 0.176765D+01 0.247395 0.569649 Vib (Bot) 3 0.137921D+01 0.139631 0.321513 Vib (Bot) 4 0.829707D+00 -0.081075 -0.186683 Vib (Bot) 5 0.713277D+00 -0.146742 -0.337885 Vib (Bot) 6 0.642621D+00 -0.192045 -0.442201 Vib (Bot) 7 0.543919D+00 -0.264466 -0.608955 Vib (Bot) 8 0.524595D+00 -0.280176 -0.645129 Vib (Bot) 9 0.403792D+00 -0.393842 -0.906856 Vib (Bot) 10 0.386129D+00 -0.413267 -0.951582 Vib (Bot) 11 0.360351D+00 -0.443274 -1.020676 Vib (Bot) 12 0.278844D+00 -0.554639 -1.277104 Vib (Bot) 13 0.263809D+00 -0.578711 -1.332531 Vib (V=0) 0.200797D+03 2.302758 5.302297 Vib (V=0) 1 0.500752D+01 0.699623 1.610942 Vib (V=0) 2 0.233700D+01 0.368659 0.848868 Vib (V=0) 3 0.196705D+01 0.293815 0.676534 Vib (V=0) 4 0.146872D+01 0.166938 0.384389 Vib (V=0) 5 0.137107D+01 0.137060 0.315592 Vib (V=0) 6 0.131422D+01 0.118669 0.273247 Vib (V=0) 7 0.123882D+01 0.093007 0.214156 Vib (V=0) 8 0.122471D+01 0.088032 0.202701 Vib (V=0) 9 0.114269D+01 0.057928 0.133383 Vib (V=0) 10 0.113174D+01 0.053747 0.123757 Vib (V=0) 11 0.111632D+01 0.047790 0.110040 Vib (V=0) 12 0.107250D+01 0.030396 0.069990 Vib (V=0) 13 0.106533D+01 0.027483 0.063282 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891632D+06 5.950186 13.700809 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034496 0.000020439 -0.000002273 2 6 0.000029950 0.000006579 0.000008357 3 6 0.000001574 -0.000005323 -0.000006886 4 6 -0.000040275 0.000004649 -0.000003724 5 6 0.000032897 0.000018299 0.000007780 6 6 -0.000000507 -0.000038790 -0.000003812 7 1 0.000017236 -0.000016501 -0.000003583 8 1 0.000004882 -0.000000569 -0.000000631 9 1 -0.000005674 -0.000001598 -0.000002650 10 6 -0.000005523 0.000021941 0.000032786 11 6 0.000046280 -0.000015400 -0.000008678 12 1 -0.000002952 -0.000003377 -0.000000782 13 1 0.000003056 0.000004866 0.000001716 14 1 -0.000007504 0.000002149 -0.000001507 15 8 -0.000018331 -0.000000874 0.000004757 16 8 -0.000003983 -0.000001745 -0.000010301 17 16 -0.000002732 0.000005499 0.000013914 18 1 -0.000007342 0.000012581 -0.000002100 19 1 -0.000006556 -0.000012825 -0.000022385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046280 RMS 0.000015563 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023381 RMS 0.000006869 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03747 0.04167 0.04468 Eigenvalues --- 0.06089 0.07069 0.08310 0.08369 0.08940 Eigenvalues --- 0.09099 0.10927 0.11037 0.11093 0.11840 Eigenvalues --- 0.14165 0.14528 0.15188 0.15632 0.16198 Eigenvalues --- 0.16384 0.19371 0.21233 0.24580 0.25087 Eigenvalues --- 0.25230 0.25795 0.26356 0.26460 0.27383 Eigenvalues --- 0.27934 0.28122 0.33873 0.38441 0.40295 Eigenvalues --- 0.48160 0.49203 0.52692 0.53105 0.53614 Eigenvalues --- 0.68712 Angle between quadratic step and forces= 70.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024057 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63713 0.00002 0.00000 0.00011 0.00011 2.63724 R2 2.64481 -0.00002 0.00000 -0.00012 -0.00012 2.64469 R3 2.05841 0.00000 0.00000 -0.00001 -0.00001 2.05841 R4 2.65598 -0.00001 0.00000 -0.00008 -0.00008 2.65590 R5 2.05672 0.00000 0.00000 -0.00001 -0.00001 2.05672 R6 2.66169 0.00001 0.00000 0.00009 0.00009 2.66178 R7 2.80357 0.00000 0.00000 0.00002 0.00002 2.80359 R8 2.64730 -0.00002 0.00000 -0.00012 -0.00012 2.64719 R9 2.83885 0.00001 0.00000 0.00003 0.00003 2.83888 R10 2.63814 0.00002 0.00000 0.00011 0.00011 2.63825 R11 2.05886 0.00000 0.00000 -0.00001 -0.00001 2.05886 R12 2.05686 0.00000 0.00000 -0.00001 -0.00001 2.05685 R13 2.08974 0.00002 0.00000 0.00011 0.00011 2.08984 R14 3.47988 0.00000 0.00000 -0.00003 -0.00003 3.47985 R15 2.10324 -0.00002 0.00000 -0.00011 -0.00011 2.10314 R16 2.09202 0.00000 0.00000 -0.00002 -0.00002 2.09201 R17 2.70765 -0.00002 0.00000 -0.00010 -0.00010 2.70755 R18 2.09518 0.00001 0.00000 0.00007 0.00007 2.09525 R19 3.17314 0.00000 0.00000 0.00000 0.00000 3.17314 R20 2.76840 -0.00001 0.00000 -0.00002 -0.00002 2.76838 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09232 0.00000 0.00000 -0.00009 -0.00009 2.09224 A3 2.09271 0.00000 0.00000 0.00009 0.00009 2.09280 A4 2.09960 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08997 -0.00001 0.00000 -0.00010 -0.00010 2.08987 A6 2.09359 0.00001 0.00000 0.00009 0.00009 2.09368 A7 2.08228 0.00000 0.00000 -0.00002 -0.00002 2.08226 A8 2.09663 0.00000 0.00000 -0.00003 -0.00003 2.09660 A9 2.10386 0.00000 0.00000 0.00005 0.00005 2.10391 A10 2.09509 0.00000 0.00000 0.00002 0.00002 2.09510 A11 2.08062 -0.00001 0.00000 -0.00004 -0.00004 2.08057 A12 2.10681 0.00000 0.00000 0.00003 0.00003 2.10684 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09326 0.00000 0.00000 0.00008 0.00008 2.09334 A15 2.09149 0.00000 0.00000 -0.00008 -0.00008 2.09141 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09519 0.00000 0.00000 0.00009 0.00009 2.09528 A18 2.09532 -0.00001 0.00000 -0.00009 -0.00009 2.09523 A19 1.96181 0.00001 0.00000 0.00003 0.00003 1.96184 A20 1.98115 -0.00001 0.00000 0.00002 0.00002 1.98117 A21 1.91818 0.00000 0.00000 -0.00002 -0.00002 1.91816 A22 1.87191 0.00000 0.00000 -0.00011 -0.00011 1.87180 A23 1.82842 -0.00001 0.00000 -0.00012 -0.00012 1.82830 A24 1.89492 0.00001 0.00000 0.00019 0.00019 1.89511 A25 1.96477 0.00000 0.00000 -0.00001 -0.00001 1.96476 A26 1.90104 0.00000 0.00000 0.00001 0.00001 1.90105 A27 1.97792 0.00000 0.00000 -0.00005 -0.00005 1.97787 A28 1.91519 0.00001 0.00000 0.00011 0.00011 1.91530 A29 1.90231 0.00000 0.00000 -0.00008 -0.00008 1.90223 A30 1.79464 0.00000 0.00000 0.00002 0.00002 1.79466 A31 2.08421 0.00000 0.00000 -0.00008 -0.00008 2.08414 A32 1.77644 0.00001 0.00000 0.00002 0.00002 1.77646 A33 1.80180 0.00001 0.00000 0.00008 0.00008 1.80188 A34 1.91202 0.00000 0.00000 0.00002 0.00002 1.91205 D1 0.00441 0.00000 0.00000 -0.00005 -0.00005 0.00436 D2 3.13725 0.00000 0.00000 -0.00001 -0.00001 3.13724 D3 -3.13570 0.00000 0.00000 -0.00004 -0.00004 -3.13574 D4 -0.00286 0.00000 0.00000 0.00000 0.00000 -0.00286 D5 0.01078 0.00000 0.00000 0.00009 0.00009 0.01087 D6 -3.13673 0.00000 0.00000 0.00009 0.00009 -3.13665 D7 -3.13230 0.00000 0.00000 0.00009 0.00009 -3.13221 D8 0.00337 0.00000 0.00000 0.00008 0.00008 0.00345 D9 -0.01694 0.00000 0.00000 -0.00006 -0.00006 -0.01700 D10 3.09373 0.00000 0.00000 -0.00017 -0.00017 3.09356 D11 3.13342 0.00000 0.00000 -0.00009 -0.00009 3.13333 D12 -0.03909 0.00000 0.00000 -0.00021 -0.00021 -0.03930 D13 0.01444 0.00000 0.00000 0.00012 0.00012 0.01456 D14 -3.08817 0.00000 0.00000 0.00012 0.00012 -3.08805 D15 -3.09611 0.00000 0.00000 0.00023 0.00023 -3.09587 D16 0.08447 0.00001 0.00000 0.00023 0.00023 0.08470 D17 0.33635 0.00000 0.00000 0.00034 0.00034 0.33669 D18 2.46479 0.00000 0.00000 0.00023 0.00023 2.46502 D19 -1.69265 0.00001 0.00000 0.00048 0.00048 -1.69218 D20 -2.83654 0.00000 0.00000 0.00022 0.00022 -2.83632 D21 -0.70810 0.00000 0.00000 0.00012 0.00012 -0.70799 D22 1.41764 0.00001 0.00000 0.00036 0.00036 1.41800 D23 0.00058 0.00000 0.00000 -0.00007 -0.00007 0.00051 D24 -3.13880 0.00000 0.00000 -0.00006 -0.00006 -3.13886 D25 3.10260 0.00000 0.00000 -0.00008 -0.00008 3.10252 D26 -0.03679 0.00000 0.00000 -0.00006 -0.00006 -0.03685 D27 -1.28810 0.00000 0.00000 -0.00032 -0.00032 -1.28842 D28 0.84014 0.00000 0.00000 -0.00017 -0.00017 0.83997 D29 2.82614 0.00000 0.00000 -0.00017 -0.00017 2.82597 D30 1.89275 0.00000 0.00000 -0.00032 -0.00032 1.89243 D31 -2.26220 0.00000 0.00000 -0.00017 -0.00017 -2.26237 D32 -0.27620 0.00000 0.00000 -0.00017 -0.00017 -0.27637 D33 -0.01325 0.00000 0.00000 -0.00003 -0.00003 -0.01328 D34 3.13426 0.00000 0.00000 -0.00002 -0.00002 3.13424 D35 3.12614 0.00000 0.00000 -0.00005 -0.00005 3.12609 D36 -0.00953 0.00000 0.00000 -0.00004 -0.00004 -0.00957 D37 0.41630 0.00000 0.00000 -0.00042 -0.00042 0.41587 D38 2.39887 0.00000 0.00000 -0.00037 -0.00037 2.39850 D39 2.59399 0.00000 0.00000 -0.00045 -0.00045 2.59354 D40 -1.70662 0.00000 0.00000 -0.00039 -0.00039 -1.70701 D41 -1.72235 0.00000 0.00000 -0.00055 -0.00055 -1.72290 D42 0.26022 0.00000 0.00000 -0.00050 -0.00050 0.25973 D43 -1.10342 -0.00001 0.00000 -0.00027 -0.00027 -1.10369 D44 1.05461 0.00000 0.00000 -0.00020 -0.00020 1.05440 D45 3.07687 0.00000 0.00000 -0.00023 -0.00023 3.07664 D46 0.46518 0.00000 0.00000 0.00049 0.00049 0.46567 D47 -1.43375 0.00000 0.00000 0.00039 0.00039 -1.43336 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001137 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-2.065706D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3996 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4055 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4009 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.396 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1058 -DE/DX = 0.0 ! ! R14 R(10,17) 1.8415 -DE/DX = 0.0 ! ! R15 R(10,19) 1.113 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1071 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1087 -DE/DX = 0.0 ! ! R19 R(15,17) 1.6792 -DE/DX = 0.0 ! ! R20 R(16,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2151 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8813 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9036 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.298 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7464 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9538 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3057 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1279 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5424 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0395 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2106 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7116 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2312 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9351 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8336 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0456 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.053 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4034 -DE/DX = 0.0 ! ! A20 A(3,10,17) 113.5115 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.9035 -DE/DX = 0.0 ! ! A22 A(7,10,17) 107.2526 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7606 -DE/DX = 0.0 ! ! A24 A(17,10,19) 108.5711 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.573 -DE/DX = 0.0 ! ! A26 A(4,11,15) 108.9215 -DE/DX = 0.0 ! ! A27 A(4,11,18) 113.3265 -DE/DX = 0.0 ! ! A28 A(14,11,15) 109.7321 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9945 -DE/DX = 0.0 ! ! A30 A(15,11,18) 102.8255 -DE/DX = 0.0 ! ! A31 A(11,15,17) 119.4167 -DE/DX = 0.0 ! ! A32 A(10,17,15) 101.7824 -DE/DX = 0.0 ! ! A33 A(10,17,16) 103.2357 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.5508 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2526 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7512 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6623 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1637 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6176 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7216 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4674 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1933 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9708 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.258 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5317 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2396 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8274 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.939 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3938 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8398 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.2716 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 141.2221 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -96.9819 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.5218 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -40.5713 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 81.2246 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0334 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8403 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7658 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1079 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.8027 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 48.1368 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 161.9258 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.4463 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -129.6142 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -15.8252 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7593 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.58 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.1145 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.5462 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) 23.8521 -DE/DX = 0.0 ! ! D38 D(3,10,17,16) 137.445 -DE/DX = 0.0 ! ! D39 D(7,10,17,15) 148.6247 -DE/DX = 0.0 ! ! D40 D(7,10,17,16) -97.7823 -DE/DX = 0.0 ! ! D41 D(19,10,17,15) -98.6832 -DE/DX = 0.0 ! ! D42 D(19,10,17,16) 14.9097 -DE/DX = 0.0 ! ! D43 D(4,11,15,17) -63.2213 -DE/DX = 0.0 ! ! D44 D(14,11,15,17) 60.4245 -DE/DX = 0.0 ! ! D45 D(18,11,15,17) 176.2918 -DE/DX = 0.0 ! ! D46 D(11,15,17,10) 26.6526 -DE/DX = 0.0 ! ! 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D. BERNAL Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 11:30:40 2018.